Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54437.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= 54439. 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 20-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73884 -1.73008 2.59417 F -3.54839 -0.92783 1.7853 F -6.99577 -0.93666 -1.37453 O -0.81465 0.21452 -1.28443 N -2.08291 2.01008 0.69959 N 1.54557 -1.07191 0.25438 N -1.81813 2.72078 -0.42026 N -3.62129 3.5672 0.64137 N 8.59596 1.03815 -1.6655 C -1.50689 -0.23371 -0.14926 C -0.8835 -1.60065 0.26833 C -1.33495 0.80447 0.987 C -2.99646 -0.4313 -0.46697 C -0.80849 -2.56248 -0.9216 C 0.4784 -1.43514 0.89064 C -3.94246 -0.76612 0.49898 C -3.46951 -0.27778 -1.76986 C 2.6427 -0.99766 1.08485 C -5.28786 -0.94082 0.22816 C -4.81072 -0.44476 -2.09458 C -3.16641 2.52184 1.30636 C 2.39369 -1.31601 2.3911 C -5.70035 -0.77303 -1.08471 C 3.93486 -0.57702 0.51006 C -2.76696 3.64187 -0.40656 C 5.13271 -0.69865 1.22292 C 3.96453 -0.03932 -0.78157 C 6.33247 -0.28324 0.66825 C 5.16025 0.37737 -1.3451 C 6.35106 0.25949 -0.62106 C 7.59288 0.69025 -1.19986 H -1.54609 -2.02211 1.03078 H -0.27601 1.05863 1.06731 H -1.68699 0.41523 1.94165 H -0.13603 -2.16133 -1.68031 H -1.79818 -2.70476 -1.36232 H -0.43115 -3.53423 -0.5942 H -0.97797 1.16906 -1.37032 H -2.74965 -0.02791 -2.53969 H -5.987 -1.19648 1.01383 H -5.16802 -0.32339 -3.1098 H -3.57592 2.10512 2.21531 H 3.07529 -1.31819 3.22843 H -2.83714 4.39406 -1.17854 H 5.13671 -1.13427 2.21653 H 3.03482 0.04518 -1.33236 H 7.25817 -0.38156 1.224 H 5.17856 0.79594 -2.34514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7484 estimate D2E/DX2 ! ! R2 R(1,22) 1.7179 estimate D2E/DX2 ! ! R3 R(2,16) 1.355 estimate D2E/DX2 ! ! R4 R(3,23) 1.3375 estimate D2E/DX2 ! ! R5 R(4,10) 1.4031 estimate D2E/DX2 ! ! R6 R(4,38) 0.9722 estimate D2E/DX2 ! ! R7 R(5,7) 1.3525 estimate D2E/DX2 ! ! R8 R(5,12) 1.4476 estimate D2E/DX2 ! ! R9 R(5,21) 1.3432 estimate D2E/DX2 ! ! R10 R(6,15) 1.2945 estimate D2E/DX2 ! ! R11 R(6,18) 1.378 estimate D2E/DX2 ! ! R12 R(7,25) 1.3225 estimate D2E/DX2 ! ! R13 R(8,21) 1.3198 estimate D2E/DX2 ! ! R14 R(8,25) 1.3541 estimate D2E/DX2 ! ! R15 R(9,31) 1.1593 estimate D2E/DX2 ! ! R16 R(10,11) 1.5593 estimate D2E/DX2 ! ! R17 R(10,12) 1.5487 estimate D2E/DX2 ! ! R18 R(10,13) 1.5358 estimate D2E/DX2 ! ! R19 R(11,14) 1.5319 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.0945 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0894 estimate D2E/DX2 ! ! R24 R(13,16) 1.3929 estimate D2E/DX2 ! ! R25 R(13,17) 1.3946 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0927 estimate D2E/DX2 ! ! R28 R(14,37) 1.0926 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.39 estimate D2E/DX2 ! ! R31 R(17,39) 1.0832 estimate D2E/DX2 ! ! R32 R(18,22) 1.3673 estimate D2E/DX2 ! ! R33 R(18,24) 1.4755 estimate D2E/DX2 ! ! R34 R(19,23) 1.3863 estimate D2E/DX2 ! ! R35 R(19,40) 1.0823 estimate D2E/DX2 ! ! R36 R(20,23) 1.3853 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0805 estimate D2E/DX2 ! ! R39 R(22,43) 1.0797 estimate D2E/DX2 ! ! R40 R(24,26) 1.3992 estimate D2E/DX2 ! ! R41 R(24,27) 1.3994 estimate D2E/DX2 ! ! R42 R(25,44) 1.0801 estimate D2E/DX2 ! ! R43 R(26,28) 1.3855 estimate D2E/DX2 ! ! R44 R(26,45) 1.0849 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0839 estimate D2E/DX2 ! ! R47 R(28,30) 1.399 estimate D2E/DX2 ! ! R48 R(28,47) 1.0842 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0843 estimate D2E/DX2 ! ! R51 R(30,31) 1.4362 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2926 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5925 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0577 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3753 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1233 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.0411 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5306 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4834 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.4252 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.9448 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6244 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.2901 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2906 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.2244 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2206 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.07 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3851 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2178 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2061 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.5671 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8091 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.773 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.7337 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.5211 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.5639 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3954 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1053 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.5365 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3581 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8599 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5303 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.033 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0181 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8283 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.5327 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.7942 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.24 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.9658 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3082 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9738 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7169 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1623 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6419 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1939 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.7207 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.5447 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7284 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3515 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0588 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5896 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5426 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5888 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.8686 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6216 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.6019 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.7763 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1496 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.0619 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7839 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5926 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5395 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8679 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7677 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1876 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.0445 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.978 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.618 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.403 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7499 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.3081 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9364 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6033 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7374 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6593 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.7862 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4612 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.7514 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9145 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3742 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.7113 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8989 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9505 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1503 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9223 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9581 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3996 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.5122 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3694 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9117 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -161.2049 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -41.7327 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 79.5802 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.8613 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.7541 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.434 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.7813 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.267 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.0514 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.7333 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.2476 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.1213 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.0132 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -173.3139 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 6.8206 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3085 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.5995 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0121 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.1423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.1713 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.4796 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.9386 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2028 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4716 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8844 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9432 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.9379 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7596 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5518 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.6708 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6318 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1229 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -166.996 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6935 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.0509 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -48.316 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.9116 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -171.2737 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 69.3594 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -51.2363 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.5056 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.8725 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.5318 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.6375 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.326 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.2808 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.7557 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -54.0843 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.8792 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9319 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.4153 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.2702 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9953 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.6576 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.8026 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9576 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.6953 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1597 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.1921 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.7095 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -125.3679 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7305 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4008 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.6977 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.0726 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.6784 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8923 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.8124 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.6811 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1534 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.3531 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7992 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0888 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1849 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.7031 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0688 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9911 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.563 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4968 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2877 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9224 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.3609 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1508 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -168.7032 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 11.4267 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 12.2552 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.6149 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9693 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.059 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1433 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9463 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9101 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1804 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0311 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8784 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2835 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.579 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5867 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5508 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3671 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.6168 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.5065 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.5096 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2607 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8729 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8885 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7238 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.1023 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.833 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.914 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.1506 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1518 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9503 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4632 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3353 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.2305 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9714 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8337 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0356 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738837 -1.730081 2.594168 2 9 0 -3.548389 -0.927829 1.785299 3 9 0 -6.995774 -0.936663 -1.374533 4 8 0 -0.814650 0.214517 -1.284425 5 7 0 -2.082905 2.010080 0.699587 6 7 0 1.545573 -1.071908 0.254378 7 7 0 -1.818132 2.720775 -0.420256 8 7 0 -3.621293 3.567196 0.641366 9 7 0 8.595955 1.038145 -1.665502 10 6 0 -1.506894 -0.233709 -0.149260 11 6 0 -0.883499 -1.600645 0.268333 12 6 0 -1.334947 0.804472 0.987004 13 6 0 -2.996459 -0.431297 -0.466968 14 6 0 -0.808489 -2.562484 -0.921601 15 6 0 0.478403 -1.435142 0.890638 16 6 0 -3.942460 -0.766117 0.498983 17 6 0 -3.469512 -0.277779 -1.769860 18 6 0 2.642701 -0.997658 1.084851 19 6 0 -5.287864 -0.940822 0.228164 20 6 0 -4.810715 -0.444762 -2.094583 21 6 0 -3.166413 2.521839 1.306358 22 6 0 2.393687 -1.316009 2.391099 23 6 0 -5.700352 -0.773031 -1.084711 24 6 0 3.934862 -0.577017 0.510061 25 6 0 -2.766960 3.641874 -0.406561 26 6 0 5.132711 -0.698648 1.222917 27 6 0 3.964526 -0.039323 -0.781568 28 6 0 6.332467 -0.283236 0.668252 29 6 0 5.160250 0.377372 -1.345103 30 6 0 6.351061 0.259489 -0.621059 31 6 0 7.592878 0.690246 -1.199857 32 1 0 -1.546094 -2.022115 1.030784 33 1 0 -0.276013 1.058627 1.067314 34 1 0 -1.686985 0.415228 1.941654 35 1 0 -0.136033 -2.161334 -1.680309 36 1 0 -1.798183 -2.704763 -1.362318 37 1 0 -0.431153 -3.534226 -0.594202 38 1 0 -0.977968 1.169056 -1.370320 39 1 0 -2.749650 -0.027907 -2.539686 40 1 0 -5.987001 -1.196479 1.013829 41 1 0 -5.168016 -0.323392 -3.109800 42 1 0 -3.575919 2.105116 2.215308 43 1 0 3.075285 -1.318188 3.228429 44 1 0 -2.837137 4.394058 -1.178544 45 1 0 5.136708 -1.134267 2.216527 46 1 0 3.034824 0.045175 -1.332363 47 1 0 7.258170 -0.381559 1.224000 48 1 0 5.178560 0.795941 -2.345141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.729508 4.676439 0.000000 4 O 4.608499 4.266320 6.288054 0.000000 5 N 5.053758 3.457994 6.092746 2.961219 0.000000 6 N 2.560983 5.320989 8.696335 3.097331 4.781497 7 N 5.952727 4.601149 6.410575 2.834624 1.352494 8 N 7.133394 4.638874 5.977936 4.777695 2.189666 9 N 9.356397 12.777252 15.718987 9.454262 10.980727 10 C 3.848225 2.896899 5.667737 1.403107 2.467168 11 C 2.838703 3.139348 6.363944 2.389688 3.829085 12 C 3.647947 2.921894 6.376000 2.403777 1.447598 13 C 5.000983 2.371472 4.132020 2.417768 2.855828 14 C 3.930362 4.184072 6.413341 2.800610 5.016047 15 C 1.748379 4.156060 7.825778 3.020639 4.297250 16 C 5.218579 1.355010 3.586346 3.731673 3.347455 17 C 6.234110 3.614961 3.609008 2.743409 3.640762 18 C 2.537554 6.230979 9.947487 4.363039 5.614826 19 C 6.522425 2.334654 2.342138 4.861314 4.381989 20 C 7.377937 4.108565 2.352641 4.130320 4.612438 21 C 5.915087 3.503641 5.814845 4.191262 1.343152 22 C 1.717912 5.985478 10.123530 5.113259 5.827860 23 C 7.477516 3.590524 1.337494 4.988509 4.900546 24 C 3.985930 7.599233 11.097740 5.138538 6.553054 25 C 7.081870 5.128067 6.307364 4.040908 2.086683 26 C 4.717024 8.702315 12.405787 6.518569 7.725037 27 C 4.965816 7.988876 11.012947 4.812258 6.554792 28 C 6.090255 9.964668 13.499702 7.425765 8.722314 29 C 6.285547 9.345767 12.226875 5.977427 7.701285 30 C 6.767062 10.256676 13.421494 7.196492 8.714382 31 C 8.199420 11.647195 14.680126 8.421401 9.948398 32 H 2.783947 2.403319 6.054979 3.301170 4.081232 33 H 3.337379 3.894863 7.422869 2.556038 2.074932 34 H 3.303443 2.300668 6.403745 3.347960 2.059863 35 H 4.384351 5.017584 6.974910 2.502381 5.182172 36 H 4.800027 4.015994 5.490107 3.081493 5.153859 37 H 3.845714 4.708767 7.102851 3.830999 5.928027 38 H 5.202843 4.578419 6.375583 0.972212 2.492533 39 H 6.436101 4.489247 4.495886 2.319197 3.884692 40 H 6.929581 2.571802 2.605648 5.833189 5.061890 41 H 8.330963 5.191390 2.593830 4.751119 5.429036 42 H 5.785274 3.063400 5.816768 4.842221 2.129679 43 H 2.455796 6.790292 11.079668 6.151961 6.639227 44 H 8.032809 6.132921 6.763820 4.644376 3.127234 45 H 4.454085 8.698246 12.654323 7.035236 8.019404 46 H 4.882698 7.348826 10.078625 3.853495 5.846437 47 H 6.796880 10.834906 14.499498 8.474546 9.656636 48 H 7.105540 9.807729 12.335250 6.114061 7.967018 6 7 8 9 10 6 N 0.000000 7 N 5.114107 0.000000 8 N 6.954678 2.257180 0.000000 9 N 7.605666 10.622386 12.687746 0.000000 10 C 3.191090 2.983167 4.420707 10.294861 0.000000 11 C 2.485990 4.474636 5.860141 10.028109 1.559333 12 C 3.514959 2.426122 3.602706 10.281693 1.548703 13 C 4.643358 3.365441 4.196042 11.746481 1.535833 14 C 3.024294 5.402180 6.922984 10.097598 2.550975 15 C 1.294456 4.925867 6.472482 8.862598 2.542879 16 C 5.501986 4.185234 4.347531 12.851156 2.575977 17 C 5.466192 3.679648 4.541022 12.137464 2.545615 18 C 1.378002 5.999260 7.763517 6.866598 4.396110 19 C 6.834744 5.085940 4.823942 14.151421 3.864996 20 C 6.805390 4.666856 4.999595 13.495256 3.839799 21 C 6.018679 2.199689 1.319811 12.222381 3.530704 22 C 2.311809 6.476014 7.942748 7.776000 4.779051 23 C 7.374681 5.264961 5.112670 14.422277 4.330246 24 C 2.453364 6.696108 8.619003 5.391439 5.492292 25 C 6.422968 1.322454 1.354110 11.725194 4.083395 26 C 3.734294 7.918756 9.755420 4.832543 6.795836 27 C 2.826791 6.417774 8.519177 4.836570 5.511264 28 C 4.869050 8.754496 10.672576 3.509392 7.882028 29 C 4.210064 7.419211 9.551782 3.513310 6.801049 30 C 5.062778 8.534282 10.582178 2.595518 7.887541 31 C 6.464510 9.659086 11.722823 1.159320 9.206699 32 H 3.326275 4.967346 5.974822 10.931437 2.142997 33 H 2.918599 2.711776 4.203005 9.283346 2.159920 34 H 3.938008 3.303236 3.920102 10.915056 2.196696 35 H 2.785258 5.315278 7.096004 9.299704 2.817642 36 H 4.057170 5.506754 6.831980 11.051669 2.768116 37 H 3.269640 6.409291 7.882501 10.175605 3.499801 38 H 3.745640 2.004078 4.096965 9.579367 1.933520 39 H 5.229309 3.593739 4.878895 11.429060 2.702024 40 H 7.571787 5.897537 5.331782 14.994498 4.727691 41 H 7.546539 5.265199 5.621412 13.906354 4.709210 42 H 6.337855 3.227235 2.148728 12.820048 3.916905 43 H 3.353454 7.319266 8.683549 7.744718 5.794932 44 H 7.151098 2.100773 2.147248 11.925388 4.923941 45 H 4.092697 8.377576 10.064168 5.635238 7.109529 46 H 2.446117 5.616223 7.784866 5.658900 4.701565 47 H 5.835282 9.731768 11.588565 3.486323 8.873221 48 H 4.841999 7.507587 9.697241 3.492730 7.111777 11 12 13 14 15 11 C 0.000000 12 C 2.550467 0.000000 13 C 2.524409 2.530174 0.000000 14 C 1.531895 3.905934 3.088019 0.000000 15 C 1.506463 2.883296 3.863349 2.492228 0.000000 16 C 3.179132 3.082862 1.392869 3.881593 4.488320 17 C 3.548474 3.650744 1.394588 3.608388 4.899364 18 C 3.669384 4.367943 5.876141 4.287802 2.216596 19 C 4.453696 4.387191 2.448134 4.900668 5.825209 20 C 4.726781 4.810169 2.437383 4.677440 6.153630 21 C 4.825357 2.530929 3.448852 6.031082 5.395851 22 C 3.914984 4.513384 6.164814 4.773009 2.435957 23 C 5.071267 5.083038 2.794535 5.211437 6.520537 24 C 4.931820 5.468718 7.001359 5.337707 3.581665 25 C 5.611320 3.470380 4.080079 6.526479 6.163700 26 C 6.157890 6.644217 8.307261 6.585643 4.723920 27 C 5.200324 5.650155 6.979107 5.400706 4.110674 28 C 7.346133 7.750739 9.398910 7.662627 5.970461 29 C 6.560688 6.914385 8.243602 6.666930 5.495765 30 C 7.522631 7.871315 9.374276 7.701494 6.296437 31 C 8.902400 9.192468 10.673755 9.013359 7.713832 32 H 1.094532 2.834800 2.622503 2.155891 2.112526 33 H 2.842382 1.091964 3.460451 4.165544 2.611368 34 H 2.740317 1.089403 2.869283 4.223358 3.036019 35 H 2.161084 4.165088 3.556299 1.090301 2.741287 36 H 2.171347 4.248368 2.721427 1.092689 3.445373 37 H 2.165022 4.705460 4.028046 1.092637 2.727306 38 H 3.219527 2.411915 2.729740 3.762242 3.743634 39 H 3.720349 3.889959 2.125982 3.579160 4.916072 40 H 5.173475 5.064201 3.423683 5.694633 6.470980 41 H 5.603592 5.722613 3.422260 5.367236 7.008676 42 H 4.977198 2.867466 3.736813 6.267803 5.543077 43 H 4.951154 5.383291 7.163003 5.818481 3.496104 44 H 6.468896 4.453235 4.880141 7.250856 7.018112 45 H 6.344751 6.866786 8.593237 6.872628 4.852660 46 H 4.541388 5.005087 6.111654 4.662581 3.697075 47 H 8.287716 8.677816 10.393232 8.627342 6.869236 48 H 7.022993 7.316354 8.477298 7.010723 6.126946 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.615225 6.784302 0.000000 19 C 1.383465 2.781749 7.976904 0.000000 20 C 2.753856 1.390019 8.122063 2.422581 0.000000 21 C 3.473436 4.170473 6.795714 4.201557 4.803212 22 C 6.635453 7.264200 1.367347 7.989072 8.531344 23 C 2.366077 2.385655 8.623456 1.386341 1.385300 24 C 7.879599 7.753215 1.475467 9.234202 9.126159 25 C 4.651042 4.209019 7.281071 5.268675 4.871031 26 C 9.104250 9.117680 2.511696 10.470748 10.485322 27 C 8.042914 7.503233 2.479747 9.350881 8.882187 28 C 10.287660 10.100654 3.781313 11.647240 11.481718 29 C 9.357753 8.665012 3.759446 10.647812 10.032834 30 C 10.404948 9.902124 4.271122 11.731432 11.280624 31 C 11.750365 11.119283 5.707290 13.061897 12.487510 32 H 2.757338 3.819143 4.312591 3.976712 4.786827 33 H 4.134673 4.475933 3.570365 5.460826 5.728987 34 H 2.926439 4.175284 4.634279 4.212036 5.175759 35 H 4.602698 3.829867 4.089207 5.627902 4.997089 36 H 3.438126 2.974842 5.350168 4.221255 3.836556 37 H 4.602908 4.606327 4.324578 5.566837 5.565653 38 H 4.003424 2.908738 4.881778 5.057859 4.221246 39 H 3.346828 1.083176 6.569257 3.864833 2.149389 40 H 2.151842 3.864024 8.632284 1.082323 3.407485 41 H 3.836836 2.163894 8.891402 3.396702 1.083079 42 H 3.365130 4.644467 7.041049 4.019606 5.157689 43 H 7.550060 8.300585 2.210157 8.893045 9.554388 44 H 5.537440 4.751380 8.013874 6.037039 5.305499 45 H 9.247529 9.523228 2.742157 10.614269 10.863347 46 H 7.259099 6.527028 2.661613 8.524938 7.897690 47 H 11.230657 11.138094 4.658486 12.597914 12.516987 48 H 9.681016 8.733440 4.627356 10.917155 10.069148 21 22 23 24 25 21 C 0.000000 22 C 6.842547 0.000000 23 C 4.795230 8.825506 0.000000 24 C 7.788781 2.541581 9.768268 0.000000 25 C 2.085218 7.683735 5.343787 7.972055 0.000000 26 C 8.902469 3.041058 11.076368 1.399214 9.159702 27 C 7.859343 3.763413 9.697427 1.399393 7.681455 28 C 9.924936 4.421404 12.169696 2.420711 9.968013 29 C 8.997905 4.947789 10.924464 2.419518 8.624297 30 C 9.970731 5.216905 12.104447 2.795924 9.727530 31 C 11.198133 6.629601 13.374020 4.232122 10.801281 32 H 4.832069 4.227401 4.826323 5.692130 5.969694 33 H 3.248468 3.810328 6.116342 4.551629 3.879470 34 H 2.651437 4.455454 5.165071 5.885505 4.134211 35 H 6.327361 4.867281 5.765741 4.886713 6.497802 36 H 6.025882 5.795563 4.362978 6.395382 6.490901 37 H 6.911563 4.670356 5.969025 5.387631 7.549014 38 H 3.712670 5.629554 5.114116 5.542608 3.200649 39 H 4.633244 7.240564 3.373248 7.367848 4.244740 40 H 4.676236 8.493944 2.159941 9.953938 5.982962 41 H 5.621762 9.403432 2.141621 9.799495 5.366182 42 H 1.080529 6.882674 4.866937 8.155583 3.144875 43 H 7.576210 1.079677 9.793476 2.945799 8.482169 44 H 3.128636 8.526942 5.908097 8.568719 1.080122 45 H 9.117968 2.754573 11.334484 2.160321 9.600004 46 H 7.179976 4.015974 8.776907 2.142829 6.888690 47 H 10.821665 5.089058 13.168397 3.404745 10.924741 48 H 9.270962 5.886240 11.063502 3.403524 8.659602 26 27 28 29 30 26 C 0.000000 27 C 2.411913 0.000000 28 C 1.385509 2.787224 0.000000 29 C 2.784476 1.385988 2.421589 0.000000 30 C 2.408869 2.410519 1.399006 1.398630 0.000000 31 C 3.721731 3.724537 2.454819 2.456963 1.436199 32 H 6.811381 6.130499 8.076314 7.508490 8.384471 33 H 5.689158 4.754580 6.755135 5.986386 6.885298 34 H 6.947342 6.289844 8.149909 7.595316 8.438124 35 H 6.190948 4.703749 7.133336 5.882857 7.004626 36 H 7.664544 6.375787 8.723215 7.610496 8.703243 37 H 6.503769 5.618847 7.609815 6.865001 7.771192 38 H 6.895911 5.122017 7.727056 6.189113 7.423164 39 H 8.760062 6.940552 9.635399 8.009856 9.305196 40 H 11.132814 10.178180 12.358104 11.502294 12.530781 41 H 11.181155 9.428928 12.105222 10.501348 11.799268 42 H 9.202509 8.392747 10.308915 9.590739 10.487910 43 H 2.939202 4.301897 4.270230 5.304639 5.295123 44 H 9.758132 8.128658 10.457981 8.950961 10.091008 45 H 1.084915 3.400219 2.133366 3.869214 3.386606 46 H 3.388784 1.083910 3.871016 2.151268 3.398428 47 H 2.148982 3.871372 1.084181 3.402578 2.153609 48 H 3.868712 2.148559 3.402449 1.084256 2.152905 31 32 33 34 35 31 C 0.000000 32 H 9.790479 0.000000 33 H 8.197269 3.332478 0.000000 34 H 9.801050 2.605796 1.780246 0.000000 35 H 8.252176 3.059032 4.235230 4.707732 0.000000 36 H 9.987217 2.501299 4.731091 4.545651 1.777407 37 H 9.088347 2.483979 4.886615 4.858587 1.775262 38 H 8.585902 4.033812 2.539093 3.469890 3.449122 39 H 10.453649 4.263059 4.506649 4.626882 3.481527 40 H 13.887881 4.517036 6.140338 4.684933 6.513306 41 H 12.942788 5.757466 6.579510 6.179023 5.544576 42 H 11.764660 4.749455 3.647247 2.549251 6.723931 43 H 6.637181 5.165491 4.642291 5.228741 5.926143 44 H 11.068148 6.907619 4.767424 5.185516 7.107805 45 H 4.586207 6.845006 5.952060 7.002805 6.636414 46 H 4.605381 5.553644 4.212740 5.757743 3.878670 47 H 2.671306 8.957892 7.672197 9.009201 8.141059 48 H 2.674281 8.034879 6.439427 8.102917 6.118200 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.959708 4.798148 0.000000 39 H 3.075231 4.631912 2.437005 0.000000 40 H 5.046503 6.238451 6.030782 4.947067 0.000000 41 H 4.481115 6.251045 4.775950 2.502166 4.293872 42 H 6.252575 7.041667 4.525736 5.276597 4.261150 43 H 6.837268 5.640784 6.615416 8.298545 9.329753 44 H 7.176800 8.305896 3.727456 4.627541 6.781021 45 H 7.960358 6.682894 7.453860 9.275788 11.188711 46 H 5.560667 5.036863 4.167379 5.909578 9.404236 47 H 9.700714 8.507106 8.773191 10.697984 13.271881 48 H 7.867389 7.299658 6.244384 7.973273 11.828870 41 42 43 44 45 41 H 0.000000 42 H 6.065410 0.000000 43 H 10.445802 7.548771 0.000000 44 H 5.605094 4.159722 9.327802 0.000000 45 H 11.628182 9.295347 2.303744 10.279644 0.000000 46 H 8.401292 7.780183 4.760380 7.308650 4.289944 47 H 13.160369 11.159916 4.731970 11.423395 2.460138 48 H 10.435001 9.957537 6.321233 8.863340 4.953410 46 47 48 46 H 0.000000 47 H 4.955174 0.000000 48 H 2.486961 4.295352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831172 0.0631166 0.0600435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.7180867044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3106.6758594227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00960 SCF Done: E(RwB97XD) = -1794.99418758 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08929 -24.85729 -24.84759 -19.27856 -14.55681 Alpha occ. eigenvalues -- -14.49458 -14.46336 -14.46268 -14.45661 -10.40479 Alpha occ. eigenvalues -- -10.40087 -10.38874 -10.37908 -10.37827 -10.35956 Alpha occ. eigenvalues -- -10.35731 -10.35365 -10.35245 -10.35170 -10.34246 Alpha occ. eigenvalues -- -10.33711 -10.33139 -10.33027 -10.32921 -10.32479 Alpha occ. eigenvalues -- -10.32227 -10.32213 -10.32051 -10.31767 -10.31490 Alpha occ. eigenvalues -- -10.29196 -8.10882 -6.05787 -6.05422 -6.05120 Alpha occ. eigenvalues -- -1.34309 -1.33868 -1.20283 -1.14523 -1.08369 Alpha occ. eigenvalues -- -1.02180 -1.01836 -0.98487 -0.98392 -0.95896 Alpha occ. eigenvalues -- -0.92979 -0.91128 -0.90179 -0.87481 -0.86827 Alpha occ. eigenvalues -- -0.86714 -0.84710 -0.83032 -0.77297 -0.75545 Alpha occ. eigenvalues -- -0.73777 -0.73657 -0.73480 -0.72392 -0.70422 Alpha occ. eigenvalues -- -0.69738 -0.68422 -0.66175 -0.65499 -0.64182 Alpha occ. eigenvalues -- -0.63616 -0.63199 -0.61419 -0.61089 -0.59177 Alpha occ. eigenvalues -- -0.58734 -0.57840 -0.57022 -0.56643 -0.56149 Alpha occ. eigenvalues -- -0.55667 -0.54858 -0.54049 -0.53782 -0.53168 Alpha occ. eigenvalues -- -0.52690 -0.52446 -0.52249 -0.51958 -0.51293 Alpha occ. eigenvalues -- -0.50303 -0.49441 -0.49038 -0.48015 -0.47677 Alpha occ. eigenvalues -- -0.46491 -0.46307 -0.45817 -0.45374 -0.45077 Alpha occ. eigenvalues -- -0.44910 -0.44619 -0.44353 -0.44044 -0.43275 Alpha occ. eigenvalues -- -0.42216 -0.41344 -0.38874 -0.38054 -0.37840 Alpha occ. eigenvalues -- -0.37618 -0.36401 -0.35864 -0.35431 -0.34951 Alpha occ. eigenvalues -- -0.34210 -0.32702 -0.30347 Alpha virt. eigenvalues -- -0.00108 0.03732 0.05098 0.05318 0.06199 Alpha virt. eigenvalues -- 0.06816 0.08319 0.10609 0.11044 0.11708 Alpha virt. eigenvalues -- 0.15568 0.16161 0.17353 0.18091 0.18191 Alpha virt. eigenvalues -- 0.19748 0.20147 0.20601 0.21110 0.22191 Alpha virt. eigenvalues -- 0.22256 0.22794 0.22935 0.23308 0.24245 Alpha virt. eigenvalues -- 0.24698 0.24876 0.25056 0.25846 0.26077 Alpha virt. eigenvalues -- 0.26506 0.27241 0.27812 0.28275 0.28751 Alpha virt. eigenvalues -- 0.29245 0.29650 0.29905 0.31106 0.32141 Alpha virt. eigenvalues -- 0.32803 0.32962 0.33516 0.34545 0.34921 Alpha virt. eigenvalues -- 0.36492 0.37495 0.37930 0.37967 0.39765 Alpha virt. eigenvalues -- 0.40451 0.41028 0.42108 0.42995 0.44428 Alpha virt. eigenvalues -- 0.45335 0.45728 0.46537 0.47862 0.48025 Alpha virt. eigenvalues -- 0.51084 0.51520 0.51870 0.53021 0.56079 Alpha virt. eigenvalues -- 0.56331 0.57614 0.57801 0.58558 0.59538 Alpha virt. eigenvalues -- 0.59622 0.59865 0.60313 0.60851 0.61881 Alpha virt. eigenvalues -- 0.62000 0.62557 0.62719 0.62897 0.64012 Alpha virt. eigenvalues -- 0.64318 0.65065 0.65366 0.66080 0.66172 Alpha virt. eigenvalues -- 0.66368 0.66690 0.67173 0.67466 0.67920 Alpha virt. eigenvalues -- 0.68798 0.68956 0.69728 0.69915 0.70878 Alpha virt. eigenvalues -- 0.71355 0.72678 0.73031 0.73268 0.73409 Alpha virt. eigenvalues -- 0.73879 0.74269 0.74394 0.74687 0.75805 Alpha virt. eigenvalues -- 0.76529 0.77826 0.78748 0.79630 0.80407 Alpha virt. eigenvalues -- 0.80539 0.81576 0.82462 0.82799 0.83867 Alpha virt. eigenvalues -- 0.84594 0.85244 0.86142 0.86498 0.86901 Alpha virt. eigenvalues -- 0.87111 0.87635 0.87954 0.88681 0.89149 Alpha virt. eigenvalues -- 0.89525 0.90409 0.90654 0.91132 0.91684 Alpha virt. eigenvalues -- 0.91941 0.92326 0.92338 0.93655 0.94214 Alpha virt. eigenvalues -- 0.94857 0.94922 0.95935 0.96222 0.96262 Alpha virt. eigenvalues -- 0.97020 0.97429 0.98050 0.98604 0.99323 Alpha virt. eigenvalues -- 1.00296 1.01315 1.01710 1.02941 1.03652 Alpha virt. eigenvalues -- 1.03754 1.04596 1.06085 1.06318 1.06898 Alpha virt. eigenvalues -- 1.07471 1.07905 1.08403 1.09895 1.10521 Alpha virt. eigenvalues -- 1.11967 1.12586 1.13079 1.15248 1.16683 Alpha virt. eigenvalues -- 1.17888 1.19449 1.20311 1.21310 1.21829 Alpha virt. eigenvalues -- 1.23182 1.23599 1.24707 1.24871 1.25869 Alpha virt. eigenvalues -- 1.26931 1.27608 1.29180 1.29827 1.30219 Alpha virt. eigenvalues -- 1.31069 1.31168 1.32115 1.33706 1.35071 Alpha virt. eigenvalues -- 1.35880 1.36872 1.37357 1.39069 1.39443 Alpha virt. eigenvalues -- 1.40165 1.40912 1.42703 1.43443 1.44143 Alpha virt. eigenvalues -- 1.44810 1.45192 1.45447 1.46051 1.46311 Alpha virt. eigenvalues -- 1.46589 1.47163 1.47703 1.48227 1.49504 Alpha virt. eigenvalues -- 1.51042 1.51308 1.51691 1.52674 1.53490 Alpha virt. eigenvalues -- 1.54178 1.55744 1.56527 1.57261 1.58383 Alpha virt. eigenvalues -- 1.59952 1.60062 1.60124 1.61488 1.62403 Alpha virt. eigenvalues -- 1.65198 1.67218 1.68691 1.70808 1.71286 Alpha virt. eigenvalues -- 1.72690 1.73934 1.75755 1.76860 1.78549 Alpha virt. eigenvalues -- 1.80317 1.81394 1.83125 1.83515 1.83668 Alpha virt. eigenvalues -- 1.84655 1.85254 1.85533 1.86731 1.87844 Alpha virt. eigenvalues -- 1.88472 1.88815 1.89255 1.89802 1.90184 Alpha virt. eigenvalues -- 1.90395 1.91439 1.93118 1.93852 1.94485 Alpha virt. eigenvalues -- 1.95479 1.96768 1.97207 1.98350 1.99723 Alpha virt. eigenvalues -- 2.00036 2.00701 2.01001 2.01470 2.01695 Alpha virt. eigenvalues -- 2.02007 2.02443 2.03525 2.04194 2.04937 Alpha virt. eigenvalues -- 2.05071 2.05992 2.06504 2.06971 2.08324 Alpha virt. eigenvalues -- 2.09145 2.09358 2.10398 2.12207 2.13564 Alpha virt. eigenvalues -- 2.13841 2.14527 2.14813 2.15078 2.16590 Alpha virt. eigenvalues -- 2.17307 2.17957 2.18816 2.19257 2.20225 Alpha virt. eigenvalues -- 2.20740 2.21335 2.23196 2.23749 2.24574 Alpha virt. eigenvalues -- 2.26347 2.27073 2.29244 2.30199 2.31029 Alpha virt. eigenvalues -- 2.32038 2.32884 2.33155 2.33885 2.34411 Alpha virt. eigenvalues -- 2.35566 2.35851 2.36338 2.36953 2.37732 Alpha virt. eigenvalues -- 2.38463 2.39300 2.39657 2.41152 2.41581 Alpha virt. eigenvalues -- 2.43516 2.43838 2.44075 2.45570 2.46205 Alpha virt. eigenvalues -- 2.47399 2.48360 2.48526 2.49411 2.49835 Alpha virt. eigenvalues -- 2.50734 2.52562 2.53695 2.54173 2.54992 Alpha virt. eigenvalues -- 2.56274 2.57260 2.57471 2.58287 2.58784 Alpha virt. eigenvalues -- 2.59166 2.60911 2.61906 2.62374 2.64050 Alpha virt. eigenvalues -- 2.64849 2.65643 2.66318 2.66516 2.67051 Alpha virt. eigenvalues -- 2.67357 2.67946 2.68490 2.69646 2.70096 Alpha virt. eigenvalues -- 2.70395 2.72556 2.73204 2.74460 2.74518 Alpha virt. eigenvalues -- 2.75574 2.77141 2.77664 2.78116 2.78462 Alpha virt. eigenvalues -- 2.80413 2.81642 2.83166 2.84138 2.84702 Alpha virt. eigenvalues -- 2.85529 2.86666 2.88007 2.88664 2.90644 Alpha virt. eigenvalues -- 2.91724 2.91922 2.92919 2.94833 2.97379 Alpha virt. eigenvalues -- 2.98296 2.99997 3.00146 3.02040 3.03440 Alpha virt. eigenvalues -- 3.05801 3.06490 3.10376 3.13419 3.13888 Alpha virt. eigenvalues -- 3.14446 3.15634 3.17734 3.19115 3.21458 Alpha virt. eigenvalues -- 3.22457 3.26558 3.27890 3.28091 3.28586 Alpha virt. eigenvalues -- 3.32825 3.34229 3.34946 3.39536 3.40701 Alpha virt. eigenvalues -- 3.44658 3.45020 3.47622 3.48926 3.54769 Alpha virt. eigenvalues -- 3.55663 3.56343 3.56875 3.58854 3.60879 Alpha virt. eigenvalues -- 3.62828 3.64896 3.66004 3.87376 3.89180 Alpha virt. eigenvalues -- 3.92903 4.04860 4.11854 4.14452 4.17247 Alpha virt. eigenvalues -- 4.17495 4.18972 4.22819 4.24100 4.24177 Alpha virt. eigenvalues -- 4.26312 4.27637 4.32048 4.36658 4.40717 Alpha virt. eigenvalues -- 4.45360 4.45690 4.50469 4.51383 4.52711 Alpha virt. eigenvalues -- 4.53051 4.57420 4.61358 4.69120 4.72671 Alpha virt. eigenvalues -- 4.72905 4.85222 4.95157 4.99837 5.40966 Alpha virt. eigenvalues -- 5.80788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.345853 -0.000072 -0.000000 0.000012 0.000027 -0.084670 2 F -0.000072 9.111362 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.087268 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.221302 -0.004841 0.003416 5 N 0.000027 -0.001052 -0.000000 -0.004841 6.734693 0.000017 6 N -0.084670 -0.000000 -0.000000 0.003416 0.000017 6.858438 7 N -0.000002 -0.000005 -0.000000 -0.014263 0.268809 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077175 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002337 0.000863 0.000000 0.225750 -0.040930 -0.003006 11 C -0.059154 -0.005597 -0.000000 -0.062990 0.003549 -0.062680 12 C 0.002656 -0.001793 -0.000000 -0.043465 0.235273 -0.003851 13 C -0.000189 -0.058059 0.000026 -0.056392 -0.010941 0.000057 14 C 0.002887 0.000083 -0.000000 -0.002777 -0.000082 -0.005354 15 C 0.307759 -0.000025 0.000000 -0.003215 0.000347 0.459683 16 C -0.000059 0.270178 0.003218 0.002973 -0.000233 -0.000002 17 C 0.000004 0.002831 0.003105 -0.006201 0.000632 0.000003 18 C -0.081514 -0.000000 -0.000000 0.000319 -0.000004 0.440354 19 C -0.000001 -0.037335 -0.036310 -0.000048 -0.000022 0.000000 20 C -0.000000 -0.000029 -0.040001 0.000984 0.000006 0.000000 21 C -0.000002 0.000391 0.000000 -0.000176 0.392103 -0.000000 22 C 0.315427 0.000000 0.000000 -0.000012 -0.000001 -0.110980 23 C -0.000000 0.002523 0.286467 -0.000015 0.000020 0.000000 24 C 0.003240 0.000000 -0.000000 0.000023 -0.000000 -0.067579 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113096 -0.000000 26 C 0.000199 0.000000 0.000000 0.000000 0.000000 0.004398 27 C 0.000139 -0.000000 0.000000 -0.000118 0.000000 -0.006884 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000113 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000804 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 -0.001416 0.012141 0.000000 0.003038 -0.000006 0.003672 33 H -0.001691 0.000168 0.000000 -0.000407 -0.035529 0.002241 34 H 0.001565 0.010789 0.000000 0.003347 -0.032389 0.000186 35 H 0.000204 -0.000001 -0.000000 0.007311 -0.000002 0.006988 36 H -0.000153 0.000005 0.000000 -0.000397 -0.000001 0.000233 37 H 0.000916 -0.000000 0.000000 0.000203 0.000001 -0.000302 38 H 0.000010 0.000001 0.000000 0.292960 -0.007298 0.000011 39 H 0.000000 -0.000018 -0.000019 0.019841 0.000043 -0.000000 40 H 0.000000 -0.000609 -0.001566 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000981 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001344 -0.000000 0.000000 -0.040408 -0.000000 43 H -0.027360 0.000000 -0.000000 -0.000000 0.000000 0.003671 44 H 0.000000 -0.000000 0.000000 0.000003 0.004595 -0.000000 45 H -0.000017 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000110 -0.000000 -0.000000 0.000519 -0.000000 0.016249 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 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002337 -0.059154 0.002656 2 F -0.000005 0.000012 0.000000 0.000863 -0.005597 -0.001793 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014263 -0.000011 -0.000000 0.225750 -0.062990 -0.043465 5 N 0.268809 -0.077175 0.000000 -0.040930 0.003549 0.235273 6 N 0.000002 0.000000 -0.000000 -0.003006 -0.062680 -0.003851 7 N 6.815703 -0.065366 -0.000000 -0.000710 0.000049 -0.054695 8 N -0.065366 6.736192 0.000000 -0.000127 0.000000 0.005225 9 N -0.000000 0.000000 6.691586 -0.000000 0.000000 0.000000 10 C -0.000710 -0.000127 -0.000000 4.914105 0.355364 0.340300 11 C 0.000049 0.000000 0.000000 0.355364 5.116097 -0.051576 12 C -0.054695 0.005225 0.000000 0.340300 -0.051576 5.028190 13 C -0.001043 -0.000658 -0.000000 0.284686 -0.066591 -0.068071 14 C -0.000001 -0.000000 -0.000000 -0.044067 0.353654 0.004916 15 C -0.000017 0.000000 0.000000 -0.040255 0.320917 -0.007631 16 C 0.000031 -0.000182 0.000000 -0.050162 0.000083 -0.004940 17 C 0.000776 -0.000131 -0.000000 -0.041176 -0.003342 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000126 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 0.000003 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 -0.000086 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462460 -0.000000 0.001724 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492380 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001724 -0.000000 0.531705 -0.000117 -0.003674 0.000013 46 H -0.000009 -0.000000 -0.000117 0.517406 0.000012 -0.003716 47 H -0.000001 0.000000 -0.003674 0.000012 0.510687 -0.000119 48 H 0.000000 0.000000 0.000013 -0.003716 -0.000119 0.512212 Mulliken charges: 1 1 S 0.277615 2 F -0.308108 3 F -0.301206 4 O -0.586869 5 N -0.276105 6 N -0.455004 7 N -0.325672 8 N -0.507515 9 N -0.513114 10 C 0.244671 11 C -0.131295 12 C -0.106452 13 C -0.006504 14 C -0.358802 15 C 0.046612 16 C 0.337173 17 C -0.149353 18 C 0.246799 19 C -0.246005 20 C -0.193803 21 C 0.261546 22 C -0.382660 23 C 0.368910 24 C 0.068100 25 C 0.202320 26 C -0.159525 27 C -0.149265 28 C -0.122021 29 C -0.117579 30 C 0.045965 31 C 0.265779 32 H 0.148751 33 H 0.188222 34 H 0.174878 35 H 0.154856 36 H 0.134298 37 H 0.137941 38 H 0.347842 39 H 0.160023 40 H 0.180594 41 H 0.165990 42 H 0.199820 43 H 0.199294 44 H 0.175306 45 H 0.154661 46 H 0.164376 47 H 0.172743 48 H 0.171772 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277615 2 F -0.308108 3 F -0.301206 4 O -0.239027 5 N -0.276105 6 N -0.455004 7 N -0.325672 8 N -0.507515 9 N -0.513114 10 C 0.244671 11 C 0.017456 12 C 0.256648 13 C -0.006504 14 C 0.068294 15 C 0.046612 16 C 0.337173 17 C 0.010670 18 C 0.246799 19 C -0.065411 20 C -0.027813 21 C 0.461366 22 C -0.183366 23 C 0.368910 24 C 0.068100 25 C 0.377626 26 C -0.004865 27 C 0.015111 28 C 0.050722 29 C 0.054193 30 C 0.045965 31 C 0.265779 Electronic spatial extent (au): = 17233.2130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8096 Y= -3.3479 Z= 5.1627 Tot= 7.8099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.1514 YY= -189.6714 ZZ= -166.0110 XY= -5.3722 XZ= 25.9300 YZ= -6.1666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5401 YY= 11.9399 ZZ= 35.6003 XY= -5.3722 XZ= 25.9300 YZ= -6.1666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -578.9304 YYY= 11.7180 ZZZ= -39.8190 XYY= 10.4114 XXY= -154.7622 XXZ= 220.8697 XZZ= -30.3778 YZZ= 13.9591 YYZ= -34.8912 XYZ= 21.1622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25186.5524 YYYY= -2848.6260 ZZZZ= -1922.0037 XXXY= -721.4280 XXXZ= 1628.8667 YYYX= 369.5579 YYYZ= 89.9580 ZZZX= 48.4484 ZZZY= 175.6202 XXYY= -3851.7282 XXZZ= -3359.9743 YYZZ= -788.4803 XXYZ= 100.0370 YYXZ= 61.3183 ZZXY= -34.1460 N-N= 3.106675859423D+03 E-N=-1.041398676990D+04 KE= 1.781682174295D+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 0.001001524 0.000454109 -0.001233255 2 9 -0.000341958 -0.000002496 -0.001561839 3 9 -0.002234919 -0.000213163 -0.000582917 4 8 0.001204480 0.001179965 -0.001641192 5 7 -0.001976735 0.000868818 0.000756387 6 7 0.000826694 0.000273185 -0.001660990 7 7 -0.000849735 0.001212772 0.000321696 8 7 -0.000372099 0.001161313 -0.001074835 9 7 0.001147518 0.000410064 -0.000552052 10 6 -0.001201852 -0.000720529 0.001928956 11 6 -0.000460311 0.000004087 0.000480490 12 6 0.000289847 -0.001148577 0.000757944 13 6 0.000251846 0.000136150 -0.000491629 14 6 -0.000205044 -0.000033031 0.000427588 15 6 -0.001672200 -0.000733078 0.002168333 16 6 0.000339496 -0.000326180 0.001861532 17 6 0.000571033 0.000004924 0.000207170 18 6 0.000200596 -0.000078503 0.000683029 19 6 -0.000720880 -0.000036301 -0.000021930 20 6 -0.000947378 0.000101488 -0.000791510 21 6 0.001774394 -0.004011140 0.002511256 22 6 0.000021709 -0.000136597 0.000067612 23 6 0.003292011 0.000234007 0.000996881 24 6 -0.000507387 0.000017442 0.000175125 25 6 0.001115241 0.001312635 -0.002720296 26 6 0.000452259 -0.000549444 0.001104592 27 6 0.000354101 0.000057434 -0.000186192 28 6 0.001224080 -0.000113537 0.000676096 29 6 -0.000175417 0.000738772 -0.001969458 30 6 -0.000412622 -0.000145106 0.000212440 31 6 -0.001928647 -0.000612936 0.000766742 32 1 0.000384529 -0.000003433 -0.000464481 33 1 -0.000320272 0.000309774 0.000399782 34 1 0.000237812 0.000391659 -0.000243404 35 1 -0.000100636 -0.000436197 -0.000372911 36 1 0.000125439 -0.000061109 -0.000047370 37 1 -0.000131365 0.000106687 0.000003395 38 1 -0.000593205 -0.000166144 -0.000398036 39 1 -0.000558663 0.000147411 -0.000340576 40 1 0.000084288 -0.000028121 0.000235124 41 1 0.000284188 0.000039317 -0.000225516 42 1 0.000309905 -0.000035937 0.000076811 43 1 -0.000042694 -0.000150293 0.000287863 44 1 0.000079979 0.000093892 -0.000283343 45 1 0.000218734 0.000298092 -0.000273749 46 1 0.000748590 0.000440749 -0.000376363 47 1 -0.000365003 -0.000208864 0.000423109 48 1 -0.000421273 -0.000044029 -0.000016108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011140 RMS 0.000916115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446118 RMS 0.000581859 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=-5.21491268D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06787442 RMS(Int)= 0.00127929 Iteration 2 RMS(Cart)= 0.00235868 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00088 0.00000 -0.00281 -0.00281 3.30115 R2 3.24638 -0.00080 0.00000 -0.00276 -0.00277 3.24362 R3 2.56060 -0.00158 0.00000 -0.00293 -0.00293 2.55767 R4 2.52750 0.00232 0.00000 0.00401 0.00401 2.53150 R5 2.65149 0.00228 0.00000 0.00504 0.00504 2.65653 R6 1.83721 -0.00003 0.00000 -0.00006 -0.00006 1.83716 R7 2.55584 0.00161 0.00000 0.00262 0.00262 2.55847 R8 2.73556 0.00055 0.00000 0.00142 0.00142 2.73698 R9 2.53819 -0.00208 0.00000 -0.00381 -0.00381 2.53438 R10 2.44617 0.00229 0.00000 0.00353 0.00353 2.44970 R11 2.60405 0.00143 0.00000 0.00306 0.00306 2.60710 R12 2.49908 -0.00077 0.00000 -0.00130 -0.00130 2.49778 R13 2.49408 0.00345 0.00000 0.00576 0.00576 2.49984 R14 2.55890 0.00138 0.00000 0.00282 0.00282 2.56171 R15 2.19080 0.00134 0.00000 0.00104 0.00104 2.19184 R16 2.94671 0.00064 0.00000 0.00239 0.00239 2.94910 R17 2.92662 0.00049 0.00000 0.00176 0.00176 2.92839 R18 2.90230 0.00012 0.00000 0.00042 0.00042 2.90273 R19 2.89486 0.00024 0.00000 0.00081 0.00081 2.89568 R20 2.84680 0.00073 0.00000 0.00229 0.00229 2.84909 R21 2.06837 -0.00055 0.00000 -0.00161 -0.00161 2.06675 R22 2.06351 -0.00021 0.00000 -0.00060 -0.00060 2.06291 R23 2.05867 -0.00043 0.00000 -0.00123 -0.00123 2.05744 R24 2.63214 0.00036 0.00000 0.00078 0.00078 2.63292 R25 2.63539 0.00057 0.00000 0.00125 0.00125 2.63664 R26 2.06037 0.00004 0.00000 0.00010 0.00010 2.06047 R27 2.06488 -0.00009 0.00000 -0.00025 -0.00025 2.06463 R28 2.06478 -0.00014 0.00000 -0.00040 -0.00040 2.06439 R29 2.61437 0.00009 0.00000 0.00018 0.00018 2.61455 R30 2.62676 0.00022 0.00000 0.00049 0.00049 2.62724 R31 2.04691 -0.00010 0.00000 -0.00027 -0.00027 2.04664 R32 2.58391 -0.00009 0.00000 -0.00029 -0.00029 2.58362 R33 2.78823 0.00038 0.00000 0.00108 0.00108 2.78931 R34 2.61980 0.00004 0.00000 0.00006 0.00006 2.61986 R35 2.04529 0.00012 0.00000 0.00034 0.00034 2.04564 R36 2.61784 0.00013 0.00000 0.00025 0.00025 2.61809 R37 2.04672 0.00012 0.00000 0.00034 0.00034 2.04707 R38 2.04190 -0.00004 0.00000 -0.00012 -0.00012 2.04179 R39 2.04029 0.00020 0.00000 0.00055 0.00055 2.04084 R40 2.64413 0.00097 0.00000 0.00211 0.00211 2.64624 R41 2.64447 0.00131 0.00000 0.00286 0.00286 2.64733 R42 2.04113 0.00026 0.00000 0.00074 0.00074 2.04187 R43 2.61823 -0.00022 0.00000 -0.00045 -0.00045 2.61779 R44 2.05019 -0.00037 0.00000 -0.00104 -0.00104 2.04915 R45 2.61914 -0.00039 0.00000 -0.00082 -0.00082 2.61831 R46 2.04829 -0.00042 0.00000 -0.00117 -0.00117 2.04712 R47 2.64374 0.00096 0.00000 0.00210 0.00210 2.64584 R48 2.04881 -0.00008 0.00000 -0.00021 -0.00021 2.04859 R49 2.64303 0.00062 0.00000 0.00134 0.00134 2.64437 R50 2.04895 -0.00001 0.00000 -0.00003 -0.00003 2.04892 R51 2.71402 -0.00082 0.00000 -0.00205 -0.00205 2.71197 A1 1.55845 0.00100 0.00000 0.00301 0.00302 1.56147 A2 1.87784 -0.00003 0.00000 -0.00017 -0.00017 1.87767 A3 2.09540 0.00005 0.00000 0.00072 0.00071 2.09612 A4 1.90896 0.00057 0.00000 0.00181 0.00180 1.91076 A5 2.27108 -0.00060 0.00000 -0.00189 -0.00189 2.26919 A6 1.95549 -0.00059 0.00000 -0.00108 -0.00108 1.95441 A7 1.78950 0.00141 0.00000 0.00477 0.00477 1.79427 A8 1.78867 0.00115 0.00000 0.00650 0.00649 1.79516 A9 1.87492 0.00054 0.00000 0.00522 0.00521 1.88014 A10 1.90145 -0.00001 0.00000 0.00088 0.00087 1.90231 A11 1.93076 -0.00045 0.00000 -0.00463 -0.00463 1.92613 A12 1.92493 -0.00023 0.00000 -0.00007 -0.00007 1.92485 A13 1.90748 -0.00015 0.00000 -0.00160 -0.00159 1.90589 A14 1.92378 0.00030 0.00000 0.00030 0.00030 1.92408 A15 1.94117 0.00019 0.00000 0.00347 0.00344 1.94461 A16 1.95599 0.00033 0.00000 0.00580 0.00577 1.96176 A17 1.85677 -0.00011 0.00000 -0.00255 -0.00254 1.85423 A18 1.92366 -0.00006 0.00000 0.00251 0.00247 1.92613 A19 1.90601 -0.00032 0.00000 -0.00751 -0.00751 1.89850 A20 1.87740 -0.00006 0.00000 -0.00254 -0.00253 1.87487 A21 1.93398 -0.00031 0.00000 -0.00124 -0.00124 1.93274 A22 1.89845 -0.00029 0.00000 -0.00372 -0.00372 1.89472 A23 1.88031 0.00009 0.00000 0.00004 0.00004 1.88035 A24 1.89405 0.00052 0.00000 0.00422 0.00421 1.89826 A25 1.94716 0.00020 0.00000 0.00235 0.00235 1.94951 A26 1.90931 -0.00023 0.00000 -0.00189 -0.00190 1.90741 A27 2.14859 -0.00044 0.00000 -0.00182 -0.00182 2.14677 A28 2.10376 0.00040 0.00000 0.00155 0.00155 2.10530 A29 2.03083 0.00004 0.00000 0.00028 0.00028 2.03111 A30 1.91742 0.00087 0.00000 0.00616 0.00616 1.92358 A31 1.92912 0.00002 0.00000 -0.00022 -0.00022 1.92889 A32 1.92044 -0.00022 0.00000 -0.00178 -0.00178 1.91866 A33 1.90273 -0.00038 0.00000 -0.00164 -0.00164 1.90108 A34 1.89941 -0.00025 0.00000 -0.00087 -0.00087 1.89855 A35 1.89425 -0.00006 0.00000 -0.00178 -0.00178 1.89247 A36 1.98608 -0.00053 0.00000 -0.00153 -0.00154 1.98454 A37 2.11604 -0.00016 0.00000 -0.00092 -0.00095 2.11509 A38 2.18106 0.00069 0.00000 0.00247 0.00244 2.18351 A39 2.08232 -0.00011 0.00000 -0.00044 -0.00044 2.08188 A40 2.04158 0.00012 0.00000 0.00046 0.00046 2.04203 A41 2.15927 -0.00001 0.00000 0.00001 0.00000 2.15927 A42 2.13214 0.00002 0.00000 0.00027 0.00027 2.13240 A43 2.05324 0.00065 0.00000 0.00397 0.00396 2.05720 A44 2.09778 -0.00067 0.00000 -0.00420 -0.00420 2.09357 A45 2.00225 0.00012 0.00000 0.00059 0.00058 2.00283 A46 2.06900 0.00123 0.00000 0.00489 0.00489 2.07389 A47 2.21183 -0.00135 0.00000 -0.00541 -0.00541 2.20642 A48 2.04817 -0.00028 0.00000 -0.00130 -0.00130 2.04687 A49 2.11288 -0.00009 0.00000 -0.00074 -0.00075 2.11213 A50 2.12214 0.00036 0.00000 0.00205 0.00205 2.12419 A51 2.06896 -0.00043 0.00000 -0.00185 -0.00185 2.06711 A52 2.12213 -0.00014 0.00000 -0.00125 -0.00125 2.12088 A53 2.09210 0.00056 0.00000 0.00310 0.00310 2.09520 A54 1.93071 -0.00127 0.00000 -0.00526 -0.00527 1.92544 A55 2.13981 0.00039 0.00000 0.00107 0.00107 2.14088 A56 2.21266 0.00089 0.00000 0.00419 0.00419 2.21686 A57 1.92247 -0.00002 0.00000 -0.00097 -0.00098 1.92150 A58 2.11293 -0.00025 0.00000 -0.00111 -0.00110 2.11182 A59 2.24770 0.00026 0.00000 0.00207 0.00207 2.24977 A60 2.06983 -0.00021 0.00000 -0.00082 -0.00083 2.06901 A61 2.08636 -0.00045 0.00000 -0.00177 -0.00177 2.08459 A62 2.12700 0.00065 0.00000 0.00260 0.00260 2.12959 A63 2.12525 -0.00120 0.00000 -0.00482 -0.00482 2.12042 A64 2.08022 0.00116 0.00000 0.00457 0.00457 2.08479 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00185 0.00000 -0.00769 -0.00770 1.99905 A67 2.12263 0.00076 0.00000 0.00284 0.00284 2.12548 A68 2.15379 0.00109 0.00000 0.00485 0.00485 2.15864 A69 2.10748 -0.00012 0.00000 -0.00041 -0.00041 2.10707 A70 2.09977 0.00031 0.00000 0.00176 0.00176 2.10153 A71 2.07583 -0.00019 0.00000 -0.00132 -0.00132 2.07451 A72 2.10492 0.00038 0.00000 0.00180 0.00180 2.10672 A73 2.07236 0.00066 0.00000 0.00443 0.00443 2.07679 A74 2.10590 -0.00105 0.00000 -0.00623 -0.00623 2.09967 A75 2.09066 -0.00048 0.00000 -0.00203 -0.00203 2.08863 A76 2.10245 -0.00037 0.00000 -0.00276 -0.00276 2.09968 A77 2.09006 0.00085 0.00000 0.00480 0.00480 2.09485 A78 2.09290 -0.00091 0.00000 -0.00407 -0.00407 2.08884 A79 2.10093 0.00002 0.00000 -0.00067 -0.00067 2.10025 A80 2.08936 0.00089 0.00000 0.00473 0.00473 2.09409 A81 2.09263 0.00109 0.00000 0.00447 0.00447 2.09710 A82 2.09353 -0.00033 0.00000 -0.00138 -0.00138 2.09215 A83 2.09702 -0.00076 0.00000 -0.00308 -0.00308 2.09394 A84 3.14024 0.00004 0.00000 0.00248 0.00248 3.14271 A85 3.14086 -0.00001 0.00000 -0.00031 -0.00031 3.14055 D1 0.00697 -0.00003 0.00000 -0.00059 -0.00059 0.00639 D2 -3.13308 -0.00017 0.00000 -0.01151 -0.01149 3.13862 D3 -0.00645 0.00007 0.00000 0.00334 0.00334 -0.00311 D4 3.12260 0.00006 0.00000 0.00250 0.00250 3.12510 D5 -2.81356 -0.00047 0.00000 -0.02674 -0.02675 -2.84031 D6 -0.72837 -0.00045 0.00000 -0.02336 -0.02336 -0.75173 D7 1.38894 -0.00036 0.00000 -0.02533 -0.02533 1.36361 D8 3.03445 -0.00007 0.00000 -0.00126 -0.00128 3.03317 D9 0.01316 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-0.00444 -3.13212 D28 -0.00823 0.00001 0.00000 -0.00027 -0.00026 -0.00849 D29 3.13958 0.00000 0.00000 0.00039 0.00039 3.13996 D30 -0.88913 -0.00018 0.00000 -0.04959 -0.04959 -0.93872 D31 1.27301 0.00013 0.00000 -0.03942 -0.03941 1.23360 D32 -2.96286 0.00016 0.00000 -0.04090 -0.04090 -3.00376 D33 -2.95924 -0.00037 0.00000 -0.05370 -0.05370 -3.01294 D34 -0.79711 -0.00006 0.00000 -0.04353 -0.04352 -0.84062 D35 1.25021 -0.00002 0.00000 -0.04501 -0.04501 1.20520 D36 1.20642 -0.00049 0.00000 -0.05300 -0.05301 1.15342 D37 -2.91463 -0.00018 0.00000 -0.04283 -0.04282 -2.95745 D38 -0.86731 -0.00015 0.00000 -0.04431 -0.04431 -0.91163 D39 1.24007 -0.00046 0.00000 -0.03234 -0.03234 1.20774 D40 -0.84327 -0.00024 0.00000 -0.02966 -0.02966 -0.87293 D41 -2.94806 -0.00043 0.00000 -0.03155 -0.03155 -2.97962 D42 -2.98929 0.00006 0.00000 -0.02552 -0.02552 -3.01481 D43 1.21055 0.00028 0.00000 -0.02284 -0.02284 1.18771 D44 -0.89424 0.00009 0.00000 -0.02473 -0.02474 -0.91898 D45 -0.88149 -0.00008 0.00000 -0.02736 -0.02736 -0.90885 D46 -2.96484 0.00013 0.00000 -0.02468 -0.02468 -2.98952 D47 1.21356 -0.00005 0.00000 -0.02657 -0.02658 1.18698 D48 -3.04800 -0.00012 0.00000 -0.07252 -0.07252 -3.12052 D49 0.09296 -0.00012 0.00000 -0.07216 -0.07216 0.02080 D50 1.17427 -0.00042 0.00000 -0.07516 -0.07516 1.09911 D51 -1.96796 -0.00042 0.00000 -0.07479 -0.07480 -2.04276 D52 -0.94395 -0.00023 0.00000 -0.07424 -0.07424 -1.01819 D53 2.19701 -0.00022 0.00000 -0.07387 -0.07387 2.12313 D54 1.11582 0.00026 0.00000 0.00925 0.00926 1.12508 D55 -0.98463 0.00016 0.00000 0.00745 0.00745 -0.97718 D56 -3.07650 0.00036 0.00000 0.01094 0.01094 -3.06555 D57 -1.06457 -0.00026 0.00000 -0.00257 -0.00257 -1.06714 D58 3.11816 -0.00036 0.00000 -0.00437 -0.00437 3.11379 D59 1.02630 -0.00016 0.00000 -0.00088 -0.00088 1.02542 D60 -3.12340 0.00004 0.00000 0.00357 0.00357 -3.11983 D61 1.05933 -0.00006 0.00000 0.00176 0.00176 1.06110 D62 -1.03253 0.00014 0.00000 0.00525 0.00525 -1.02728 D63 1.92321 -0.00003 0.00000 0.00726 0.00726 1.93047 D64 -1.21666 -0.00018 0.00000 -0.00493 -0.00494 -1.22160 D65 -2.18808 0.00041 0.00000 0.01783 0.01784 -2.17024 D66 0.95523 0.00026 0.00000 0.00565 0.00565 0.96088 D67 -0.11171 -0.00004 0.00000 0.00868 0.00868 -0.10303 D68 3.03160 -0.00019 0.00000 -0.00351 -0.00352 3.02808 D69 0.00127 -0.00013 0.00000 -0.00569 -0.00569 -0.00442 D70 3.13598 -0.00002 0.00000 -0.00090 -0.00090 3.13508 D71 -3.13971 -0.00014 0.00000 -0.00604 -0.00604 3.13743 D72 -0.00500 -0.00003 0.00000 -0.00125 -0.00125 -0.00625 D73 -3.13832 0.00003 0.00000 0.00117 0.00118 -3.13714 D74 0.01189 -0.00007 0.00000 -0.00337 -0.00338 0.00851 D75 0.00268 0.00003 0.00000 0.00151 0.00152 0.00419 D76 -3.13030 -0.00007 0.00000 -0.00303 -0.00304 -3.13334 D77 3.13809 0.00012 0.00000 0.00534 0.00534 -3.13975 D78 -0.00155 0.00009 0.00000 0.00401 0.00401 0.00246 D79 0.00323 0.00001 0.00000 0.00066 0.00066 0.00388 D80 -3.13641 -0.00002 0.00000 -0.00068 -0.00068 -3.13709 D81 0.00120 -0.00003 0.00000 -0.00121 -0.00121 -0.00001 D82 -3.14144 -0.00002 0.00000 -0.00085 -0.00084 3.14090 D83 3.13397 0.00008 0.00000 0.00348 0.00347 3.13744 D84 -0.00867 0.00009 0.00000 0.00385 0.00384 -0.00483 D85 0.00502 -0.00010 0.00000 -0.00547 -0.00547 -0.00045 D86 -3.12278 -0.00008 0.00000 -0.00452 -0.00452 -3.12730 D87 3.13044 -0.00000 0.00000 0.00012 0.00011 3.13054 D88 0.00263 0.00001 0.00000 0.00107 0.00106 0.00369 D89 -2.94443 0.00007 0.00000 0.00489 0.00489 -2.93954 D90 0.19943 0.00008 0.00000 0.00570 0.00570 0.20514 D91 0.21389 -0.00003 0.00000 -0.00086 -0.00086 0.21304 D92 -2.92543 -0.00001 0.00000 -0.00004 -0.00004 -2.92547 D93 3.14106 0.00002 0.00000 0.00093 0.00093 -3.14120 D94 0.00103 -0.00001 0.00000 -0.00028 -0.00028 0.00075 D95 -0.00250 0.00005 0.00000 0.00227 0.00227 -0.00023 D96 3.14066 0.00002 0.00000 0.00105 0.00106 -3.14147 D97 3.14002 -0.00002 0.00000 -0.00066 -0.00066 3.13936 D98 -0.00315 0.00001 0.00000 0.00056 0.00056 -0.00259 D99 -0.00054 -0.00002 0.00000 -0.00102 -0.00102 -0.00157 D100 3.13947 0.00001 0.00000 0.00020 0.00020 3.13967 D101 -3.12909 -0.00001 0.00000 -0.00049 -0.00048 -3.12957 D102 0.02756 -0.00007 0.00000 -0.00303 -0.00303 0.02452 D103 0.01024 -0.00003 0.00000 -0.00130 -0.00129 0.00895 D104 -3.11630 -0.00008 0.00000 -0.00384 -0.00384 -3.12014 D105 3.13055 0.00002 0.00000 0.00105 0.00104 3.13159 D106 -0.01077 0.00007 0.00000 0.00330 0.00330 -0.00747 D107 -0.00884 0.00004 0.00000 0.00185 0.00185 -0.00699 D108 3.13303 0.00009 0.00000 0.00410 0.00410 3.13714 D109 -0.00455 -0.00001 0.00000 -0.00015 -0.00015 -0.00470 D110 -3.13937 -0.00003 0.00000 -0.00107 -0.00107 -3.14045 D111 3.12219 0.00005 0.00000 0.00239 0.00239 3.12458 D112 -0.01263 0.00003 0.00000 0.00146 0.00147 -0.01117 D113 0.00179 -0.00002 0.00000 -0.00096 -0.00096 0.00083 D114 -3.13868 0.00001 0.00000 0.00050 0.00049 -3.13818 D115 -3.14009 -0.00007 0.00000 -0.00325 -0.00325 3.13985 D116 0.00263 -0.00004 0.00000 -0.00179 -0.00179 0.00084 D117 -0.00265 0.00002 0.00000 0.00104 0.00104 -0.00161 D118 -3.14073 -0.00001 0.00000 -0.00051 -0.00051 -3.14124 D119 3.13222 0.00004 0.00000 0.00193 0.00194 3.13416 D120 -0.00585 0.00001 0.00000 0.00038 0.00038 -0.00547 D121 0.00402 -0.00001 0.00000 -0.00049 -0.00049 0.00353 D122 -3.14109 0.00002 0.00000 0.00107 0.00107 -3.14003 D123 -3.13869 -0.00004 0.00000 -0.00195 -0.00195 -3.14064 D124 -0.00062 -0.00001 0.00000 -0.00039 -0.00039 -0.00101 Item Value Threshold Converged? Maximum Force 0.003446 0.000002 NO RMS Force 0.000582 0.000001 NO Maximum Displacement 0.396378 0.000006 NO RMS Displacement 0.068064 0.000004 NO Predicted change in Energy=-2.773463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772897 -1.685812 2.619485 2 9 0 -3.551621 -1.121491 1.737661 3 9 0 -6.969979 -0.998543 -1.451668 4 8 0 -0.813606 0.255229 -1.233045 5 7 0 -2.122095 2.033940 0.715641 6 7 0 1.551305 -1.051038 0.264888 7 7 0 -1.806751 2.747781 -0.390698 8 7 0 -3.648834 3.594149 0.590782 9 7 0 8.618125 0.973409 -1.714715 10 6 0 -1.518673 -0.211649 -0.110056 11 6 0 -0.883450 -1.571250 0.318247 12 6 0 -1.389400 0.825780 1.033797 13 6 0 -2.997385 -0.433486 -0.461722 14 6 0 -0.833039 -2.558739 -0.852371 15 6 0 0.488443 -1.400296 0.919720 16 6 0 -3.940576 -0.871098 0.465705 17 6 0 -3.463163 -0.198780 -1.755819 18 6 0 2.660806 -0.979431 1.081730 19 6 0 -5.277010 -1.068641 0.167120 20 6 0 -4.795231 -0.383936 -2.108212 21 6 0 -3.225543 2.546978 1.279416 22 6 0 2.427773 -1.290804 2.392440 23 6 0 -5.681260 -0.816021 -1.134721 24 6 0 3.952757 -0.575169 0.493409 25 6 0 -2.751959 3.671153 -0.422794 26 6 0 5.153364 -0.711261 1.201188 27 6 0 3.982728 -0.039364 -0.800634 28 6 0 6.355367 -0.313552 0.639054 29 6 0 5.179479 0.359614 -1.373660 30 6 0 6.371502 0.225333 -0.653105 31 6 0 7.614375 0.638353 -1.239821 32 1 0 -1.533508 -1.980851 1.096568 33 1 0 -0.335446 1.081290 1.158631 34 1 0 -1.779486 0.439162 1.973868 35 1 0 -0.172371 -2.182881 -1.634115 36 1 0 -1.830853 -2.706105 -1.272284 37 1 0 -0.456862 -3.525001 -0.508534 38 1 0 -1.011743 1.201900 -1.331503 39 1 0 -2.748707 0.134670 -2.498332 40 1 0 -5.973628 -1.406233 0.923804 41 1 0 -5.145449 -0.197835 -3.116263 42 1 0 -3.670528 2.132737 2.172615 43 1 0 3.119984 -1.297456 3.221371 44 1 0 -2.787217 4.422708 -1.198311 45 1 0 5.158014 -1.141635 2.196478 46 1 0 3.053811 0.061548 -1.348765 47 1 0 7.280922 -0.423026 1.192742 48 1 0 5.195320 0.776466 -2.374441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449441 0.000000 3 F 8.774894 4.676763 0.000000 4 O 4.596370 4.268159 6.286547 0.000000 5 N 5.083518 3.611761 6.115159 2.945052 0.000000 6 N 2.559879 5.311674 8.692618 3.089165 4.818105 7 N 5.947481 4.748237 6.466802 2.812241 1.353883 8 N 7.179507 4.854075 6.024485 4.744813 2.186498 9 N 9.349030 12.822255 15.714541 9.471290 11.062716 10 C 3.856791 2.893916 5.668851 1.405773 2.467501 11 C 2.837658 3.055512 6.364466 2.397376 3.832696 12 C 3.673966 2.993742 6.375622 2.407413 1.448349 13 C 5.027641 2.370193 4.132891 2.416228 2.870628 14 C 3.923623 4.020527 6.360456 2.839667 5.021258 15 C 1.746893 4.131449 7.836641 3.011725 4.318626 16 C 5.245889 1.353460 3.587457 3.732600 3.436363 17 C 6.268872 3.614363 3.609693 2.738535 3.590490 18 C 2.535323 6.248573 9.958438 4.353631 5.664853 19 C 6.557162 2.333744 2.343402 4.861592 4.458742 20 C 7.419572 4.108685 2.353364 4.126474 4.578857 21 C 5.974932 3.711332 5.835267 4.169174 1.341137 22 C 1.716448 6.017520 10.157772 5.103028 5.879360 23 C 7.517096 3.588768 1.339615 4.985108 4.920749 24 C 3.983118 7.626422 11.102645 5.136965 6.615184 25 C 7.097686 5.317562 6.376232 4.010269 2.091227 26 C 4.706358 8.731142 12.413526 6.516465 7.791289 27 C 4.971018 8.023737 11.013885 4.824788 6.623182 28 C 6.080228 10.000406 13.505746 7.431180 8.796815 29 C 6.288636 9.386485 12.225384 5.995643 7.776987 30 C 6.760673 10.295537 13.421278 7.208537 8.791230 31 C 8.191569 11.689393 14.677455 8.436687 10.028477 32 H 2.779538 2.285231 6.083885 3.308385 4.075547 33 H 3.319544 3.940977 7.426736 2.575097 2.072655 34 H 3.383340 2.373161 6.382987 3.354258 2.060057 35 H 4.385626 4.890271 6.902421 2.552728 5.206185 36 H 4.792325 3.812061 5.418355 3.131427 5.148271 37 H 3.831374 4.516612 7.049339 3.865530 5.930719 38 H 5.209043 4.611821 6.352713 0.972182 2.473049 39 H 6.473631 4.490685 4.494309 2.315190 3.785432 40 H 6.961975 2.570907 2.608025 5.834234 5.168407 41 H 8.374944 5.191725 2.596328 4.745171 5.367027 42 H 5.875801 3.285319 5.816074 4.825511 2.128422 43 H 2.453957 6.836861 11.123579 6.142132 6.697483 44 H 8.035172 6.319999 6.851981 4.611315 3.132381 45 H 4.438954 8.721735 12.665610 7.026600 8.079427 46 H 4.899269 7.386294 10.080216 3.873993 5.911185 47 H 6.781195 10.868706 14.505595 8.477372 9.730417 48 H 7.110551 9.849904 12.328693 6.138539 8.042041 6 7 8 9 10 6 N 0.000000 7 N 5.112471 0.000000 8 N 6.980359 2.252313 0.000000 9 N 7.612960 10.657367 12.753897 0.000000 10 C 3.204672 2.986632 4.417336 10.331213 0.000000 11 C 2.490281 4.473155 5.865404 10.044310 1.560598 12 C 3.572312 2.428467 3.600718 10.379146 1.549635 13 C 4.647570 3.397516 4.213548 11.767303 1.536057 14 C 3.034226 5.414833 6.918773 10.126412 2.555379 15 C 1.296326 4.918501 6.493823 8.869412 2.549869 16 C 5.498496 4.287531 4.476515 12.879341 2.575265 17 C 5.473070 3.645474 4.464002 12.138091 2.547498 18 C 1.379620 6.001601 7.808342 6.864645 4.413375 19 C 6.829038 5.188347 4.957021 14.169900 3.864760 20 C 6.808462 4.657093 4.942059 13.487600 3.841633 21 C 6.065745 2.200585 1.322860 12.317200 3.529031 22 C 2.313474 6.479755 8.002118 7.766328 4.795987 23 C 7.370491 5.316585 5.153417 14.422582 4.329242 24 C 2.458789 6.707874 8.670460 5.388838 5.516598 25 C 6.425736 1.321766 1.355600 11.756943 4.085945 26 C 3.737236 7.933617 9.817731 4.831685 6.817994 27 C 2.840887 6.438501 8.566165 4.831993 5.547251 28 C 4.874720 8.777945 10.740414 3.509498 7.910250 29 C 4.223556 7.448286 9.605226 3.509608 6.840196 30 C 5.070122 8.562443 10.644403 2.594985 7.920904 31 C 6.471399 9.691662 11.787609 1.159871 9.241830 32 H 3.327509 4.964532 5.984233 10.940138 2.141550 33 H 2.984197 2.709678 4.197077 9.403945 2.163627 34 H 4.029327 3.304791 3.919354 11.045424 2.198708 35 H 2.803273 5.341227 7.100002 9.340316 2.832144 36 H 4.067080 5.524731 6.816837 11.086736 2.769575 37 H 3.278934 6.417466 7.879052 10.200293 3.502075 38 H 3.767415 1.976588 4.046268 9.640198 1.935725 39 H 5.247037 3.486796 4.724494 11.424641 2.708650 40 H 7.562073 6.028815 5.524436 15.018114 4.726788 41 H 7.550275 5.220370 5.510098 13.884240 4.710730 42 H 6.406512 3.228393 2.153692 12.940880 3.916275 43 H 3.355930 7.326917 8.755838 7.729899 5.813305 44 H 7.136219 2.102126 2.151685 11.926700 4.926537 45 H 4.092383 8.386238 10.127511 5.634112 7.124824 46 H 2.469666 5.635495 7.820906 5.650398 4.745171 47 H 5.838135 9.754337 11.660172 3.491626 8.898023 48 H 4.856406 7.539915 9.744278 3.491363 7.154126 11 12 13 14 15 11 C 0.000000 12 C 2.552205 0.000000 13 C 2.524199 2.531392 0.000000 14 C 1.532326 3.914351 3.058382 0.000000 15 C 1.507675 2.914570 3.872221 2.495719 0.000000 16 C 3.139741 3.116188 1.393282 3.773890 4.483568 17 C 3.583343 3.623834 1.395251 3.647352 4.921111 18 C 3.673541 4.434552 5.890282 4.294405 2.218679 19 C 4.424797 4.410610 2.448583 4.796732 5.823818 20 C 4.753888 4.789083 2.438368 4.691042 6.174023 21 C 4.834155 2.528690 3.459304 6.028013 5.431762 22 C 3.917285 4.571285 6.189796 4.771724 2.437600 23 C 5.069563 5.081146 2.793286 5.159655 6.528961 24 C 4.940825 5.549172 7.016895 5.352524 3.586648 25 C 5.614558 3.474820 4.112154 6.532867 6.166210 26 C 6.161354 6.722966 8.323288 6.592974 4.723927 27 C 5.222859 5.742244 6.999441 5.435213 4.125746 28 C 7.354264 7.838068 9.418071 7.677135 5.973323 29 C 6.584064 7.011657 8.265697 6.703649 5.510236 30 C 7.536947 7.964783 9.393972 7.726331 6.302923 31 C 8.917564 9.288295 10.694098 9.040482 7.720014 32 H 1.093678 2.811030 2.639231 2.150110 2.111067 33 H 2.835934 1.091645 3.464969 4.188263 2.625669 34 H 2.754218 1.088750 2.859526 4.227387 3.104566 35 H 2.165973 4.201304 3.523576 1.090355 2.751579 36 H 2.171464 4.241121 2.680038 1.092555 3.448065 37 H 2.163951 4.709321 4.001738 1.092426 2.729081 38 H 3.229319 2.424610 2.715471 3.795249 3.753663 39 H 3.784504 3.847244 2.128949 3.692347 4.951600 40 H 5.128728 5.099915 3.424025 5.559562 6.462075 41 H 5.643293 5.690228 3.422908 5.412573 7.033904 42 H 4.992595 2.865064 3.738763 6.261936 5.599027 43 H 4.952835 5.443175 7.192623 5.814861 3.497597 44 H 6.469297 4.458036 4.916233 7.258036 7.008807 45 H 6.341262 6.934780 8.606860 6.869963 4.847877 46 H 4.576787 5.099292 6.135868 4.713801 3.723456 47 H 8.290966 8.761236 10.410617 8.635978 6.867850 48 H 7.050801 7.414651 8.499582 7.055594 6.143654 16 17 18 19 20 16 C 0.000000 17 C 2.369621 0.000000 18 C 6.630947 6.794416 0.000000 19 C 1.383559 2.782875 7.990832 0.000000 20 C 2.755506 1.390276 8.131594 2.424473 0.000000 21 C 3.585617 4.099793 6.864673 4.303304 4.746599 22 C 6.666658 7.287228 1.367194 8.022786 8.558625 23 C 2.365244 2.384680 8.633042 1.386371 1.385435 24 C 7.898926 7.758645 1.476037 9.248707 9.128652 25 C 4.778523 4.154413 7.293116 5.402734 4.843484 26 C 9.125033 9.124202 2.509787 10.487599 10.489700 27 C 8.066854 7.508601 2.484854 9.366895 8.881501 28 C 10.312485 10.107034 3.780098 11.666409 11.484261 29 C 9.384739 8.669090 3.763735 10.665463 10.029321 30 C 10.430381 9.905377 4.269705 11.748829 11.277610 31 C 11.777272 11.121102 5.704794 13.079799 12.481887 32 H 2.724612 3.877558 4.312230 3.963560 4.843510 33 H 4.157996 4.462647 3.637307 5.479449 5.719164 34 H 2.943068 4.141534 4.745998 4.215506 5.141555 35 H 4.508811 3.844578 4.104997 5.526601 4.983152 36 H 3.292231 3.030664 5.357031 4.077888 3.857303 37 H 4.486491 4.653741 4.327669 5.451975 5.589875 38 H 4.013146 2.855068 4.906069 5.059025 4.175276 39 H 3.349275 1.083034 6.581861 3.865865 2.146953 40 H 2.151634 3.865327 8.646418 1.082504 3.409814 41 H 3.838684 2.163537 8.897845 3.399443 1.083260 42 H 3.465471 4.572916 7.138726 4.105072 5.091569 43 H 7.591244 8.325704 2.211346 8.938139 9.585907 44 H 5.667766 4.703814 8.003914 6.182102 5.288087 45 H 9.265695 9.530705 2.739530 10.630774 10.870674 46 H 7.285848 6.534862 2.673087 8.542706 7.898271 47 H 11.253948 11.143593 4.654823 12.616274 12.519237 48 H 9.708012 8.735167 4.631637 10.933145 10.061239 21 22 23 24 25 21 C 0.000000 22 C 6.922960 0.000000 23 C 4.813353 8.855659 0.000000 24 C 7.867248 2.538509 9.773592 0.000000 25 C 2.094175 7.705595 5.405772 7.988986 0.000000 26 C 8.990457 3.030478 11.084066 1.400332 9.183518 27 C 7.935675 3.765595 9.700901 1.400904 7.698488 28 C 10.019308 4.410825 12.176992 2.421197 9.997439 29 C 9.081177 4.947654 10.926796 2.421697 8.647436 30 C 10.061210 5.208360 12.107248 2.793856 9.755218 31 C 11.291290 6.619351 13.375356 4.228968 10.831726 32 H 4.837112 4.224594 4.851734 5.695511 5.978146 33 H 3.242760 3.845061 6.118577 4.644895 3.879154 34 H 2.648818 4.568261 5.144187 6.006598 4.139501 35 H 6.338934 4.875417 5.697855 4.912004 6.510859 36 H 6.004267 5.793891 4.291500 6.411607 6.499192 37 H 6.908783 4.661374 5.918193 5.399087 7.553771 38 H 3.677913 5.649035 5.090689 5.579833 3.154570 39 H 4.507548 7.262753 3.370922 7.373195 4.100558 40 H 4.827661 8.529581 2.161332 9.970407 6.162169 41 H 5.526485 9.428366 2.143771 9.795379 5.287025 42 H 1.080468 6.997016 4.865869 8.262382 3.153830 43 H 7.669197 1.079966 9.832051 2.942275 8.511565 44 H 3.138411 8.528413 5.985299 8.559669 1.080511 45 H 9.204939 2.741326 11.344284 2.161938 9.622432 46 H 7.246723 4.027082 8.781652 2.146419 6.898815 47 H 10.918527 5.073989 13.175344 3.404247 10.955864 48 H 9.348600 5.886942 11.062230 3.405209 8.680288 26 27 28 29 30 26 C 0.000000 27 C 2.414358 0.000000 28 C 1.385272 2.788780 0.000000 29 C 2.788781 1.385553 2.426290 0.000000 30 C 2.408209 2.407919 1.400118 1.399339 0.000000 31 C 3.719753 3.720355 2.453853 2.454450 1.435114 32 H 6.807133 6.147976 8.076110 7.526221 8.391531 33 H 5.774260 4.872495 6.854380 6.111277 6.999871 34 H 7.070001 6.413264 8.277931 7.722659 8.566523 35 H 6.210319 4.749127 7.160521 5.930803 7.041602 36 H 7.673119 6.413400 8.740236 7.652037 8.732431 37 H 6.504992 5.651987 7.618191 6.899784 7.791821 38 H 6.934209 5.173712 7.775217 6.248396 7.478384 39 H 8.766115 6.944400 9.639931 8.010719 9.305445 40 H 11.152125 10.196620 12.380596 11.523384 12.551928 41 H 11.178977 9.418645 12.098949 10.485779 11.785007 42 H 9.321645 8.492971 10.433347 9.697560 10.604964 43 H 2.925645 4.301586 4.254895 5.301105 5.282312 44 H 9.755412 8.117905 10.459203 8.944704 10.089467 45 H 1.084364 3.402790 2.131888 3.872996 3.385451 46 H 3.392287 1.083290 3.872001 2.146608 3.393795 47 H 2.147010 3.872831 1.084069 3.408079 2.157443 48 H 3.873011 2.147750 3.408079 1.084241 2.156421 31 32 33 34 35 31 C 0.000000 32 H 9.798097 0.000000 33 H 8.315552 3.288756 0.000000 34 H 9.930362 2.585850 1.778255 0.000000 35 H 8.291456 3.057799 4.298934 4.740830 0.000000 36 H 10.019920 2.495168 4.742357 4.520271 1.776302 37 H 9.111156 2.473847 4.900214 4.860683 1.774585 38 H 8.644993 4.037038 2.583156 3.478028 3.500409 39 H 10.451364 4.344588 4.482555 4.586140 3.571473 40 H 13.910264 4.480480 6.167011 4.700952 6.387544 41 H 12.924138 5.828653 6.561022 6.135545 5.555958 42 H 11.883894 4.758817 3.640945 2.546319 6.734453 43 H 6.621868 5.161086 4.674754 5.345737 5.932902 44 H 11.068703 6.916923 4.767749 5.191039 7.117664 45 H 4.583691 6.833049 6.016363 7.118804 6.646100 46 H 4.598186 5.585208 4.337508 5.877350 3.940449 47 H 2.674898 8.951550 7.763580 9.134796 8.163320 48 H 2.675493 8.057781 6.569999 8.226147 6.173973 36 37 38 39 40 36 H 0.000000 37 H 1.772499 0.000000 38 H 3.993364 4.829986 0.000000 39 H 3.227330 4.754476 2.348939 0.000000 40 H 4.865702 6.080746 6.042274 4.948285 0.000000 41 H 4.547331 6.312933 4.715098 2.497353 4.297470 42 H 6.218209 7.037486 4.496047 5.163310 4.403193 43 H 6.832863 5.627431 6.636762 8.319106 9.380002 44 H 7.193058 8.310982 3.680170 4.480938 6.973746 45 H 7.957647 6.672658 7.483630 9.283665 11.207282 46 H 5.614775 5.088629 4.222492 5.915748 9.424098 47 H 9.711501 8.508225 8.819324 10.701799 13.293687 48 H 7.918976 7.343800 6.308435 7.970873 11.848545 41 42 43 44 45 41 H 0.000000 42 H 5.964829 0.000000 43 H 10.473402 7.679660 0.000000 44 H 5.530752 4.169814 9.335357 0.000000 45 H 11.630878 9.416222 2.286537 10.276829 0.000000 46 H 8.391615 7.868080 4.768376 7.291088 4.294656 47 H 13.154198 11.288327 4.710983 11.426534 2.455733 48 H 10.413024 10.055767 6.318329 8.854336 4.957198 46 47 48 46 H 0.000000 47 H 4.956060 0.000000 48 H 2.479754 4.302709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2798444 0.0628570 0.0597077 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9592305385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.9172301147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.009372 -0.010573 -0.010273 Rot= 0.999999 0.000894 0.000186 -0.000673 Ang= 0.13 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 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3368 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2804 2620. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99418741 A.U. after 11 cycles NFock= 11 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 0.000029598 0.000005743 -0.000331670 2 9 -0.000369328 0.000957601 -0.000361691 3 9 -0.000766645 -0.000131599 -0.000197650 4 8 0.000715531 -0.001238423 0.000210867 5 7 -0.000326010 0.000767919 -0.000382283 6 7 0.000764187 0.000543751 -0.000495217 7 7 0.000229862 -0.000516242 -0.000533724 8 7 -0.001160481 0.001335106 0.000146957 9 7 0.000125706 0.000003449 -0.000005028 10 6 -0.000186164 -0.000989601 0.000038149 11 6 -0.000037733 0.000568032 0.000097362 12 6 0.000495933 -0.000714304 -0.000634511 13 6 -0.000165228 0.000264789 -0.000198990 14 6 0.000208197 0.000318292 0.000128037 15 6 -0.000334708 0.000058634 0.000470120 16 6 0.000338673 -0.000053249 0.001090460 17 6 0.000270738 0.000483707 0.000611694 18 6 -0.000252867 -0.000459894 -0.000478189 19 6 -0.000469871 -0.000060766 -0.000312985 20 6 -0.000521264 0.000040818 -0.000119781 21 6 0.000618164 -0.000260805 -0.001294701 22 6 -0.000210428 0.000139617 0.000200256 23 6 0.001227944 0.000234292 0.000384955 24 6 -0.000314912 0.000181300 -0.000267552 25 6 -0.000279859 -0.001094562 0.001784427 26 6 -0.000131854 -0.000066653 0.000012712 27 6 -0.000167914 -0.000387631 0.000823720 28 6 0.000233358 0.000169990 -0.000294045 29 6 0.000301738 0.000169230 -0.000231067 30 6 -0.000050490 -0.000134988 0.000336336 31 6 -0.000064976 0.000040444 -0.000133109 32 1 0.000547585 0.000053425 -0.000446975 33 1 0.000067866 -0.000059234 0.000234524 34 1 -0.000475468 -0.000420817 0.000355018 35 1 0.000063308 -0.000022757 -0.000287829 36 1 0.000083366 -0.000022885 0.000000111 37 1 0.000088158 -0.000014108 -0.000042179 38 1 0.000519328 0.000589785 0.000373317 39 1 -0.000427474 -0.000429576 -0.000333963 40 1 0.000065099 -0.000037974 -0.000019158 41 1 0.000112384 0.000004344 0.000049292 42 1 -0.000066841 0.000285976 -0.000051701 43 1 -0.000191639 0.000018808 0.000063500 44 1 -0.000025256 -0.000117981 0.000139839 45 1 0.000060269 0.000026852 -0.000066532 46 1 -0.000080772 0.000037196 -0.000103688 47 1 -0.000057539 -0.000007247 -0.000023411 48 1 -0.000031274 -0.000057806 0.000095979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784427 RMS 0.000446140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134398 RMS 0.000426952 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= 1.62D-07 DEPred=-2.77D-04 R=-5.86D-04 Trust test=-5.86D-04 RLast= 2.52D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00573 0.00686 Eigenvalues --- 0.01066 0.01090 0.01231 0.01385 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01745 0.01791 Eigenvalues --- 0.02000 0.02095 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02262 Eigenvalues --- 0.02276 0.02279 0.02290 0.02371 0.02426 Eigenvalues --- 0.02484 0.02542 0.02566 0.03735 0.04505 Eigenvalues --- 0.04817 0.04985 0.05408 0.05611 0.05673 Eigenvalues --- 0.05768 0.06388 0.06993 0.09206 0.12612 Eigenvalues --- 0.14525 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 0.16877 Eigenvalues --- 0.16973 0.17924 0.18319 0.21809 0.22001 Eigenvalues --- 0.22339 0.22573 0.23329 0.23637 0.23847 Eigenvalues --- 0.23907 0.24018 0.24527 0.24644 0.24840 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26029 0.27290 0.28217 0.28940 Eigenvalues --- 0.29244 0.29981 0.31771 0.32865 0.34243 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34975 Eigenvalues --- 0.35126 0.35387 0.35486 0.35492 0.35527 Eigenvalues --- 0.35614 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38488 0.40068 0.41919 0.42555 Eigenvalues --- 0.42965 0.43204 0.44451 0.45671 0.45823 Eigenvalues --- 0.46793 0.46882 0.47328 0.47452 0.47595 Eigenvalues --- 0.47797 0.48099 0.48253 0.49409 0.51716 Eigenvalues --- 0.52941 0.53343 0.54915 0.56344 0.58328 Eigenvalues --- 0.61076 0.65328 1.28038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.78822779D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34095 0.65905 Iteration 1 RMS(Cart)= 0.05345927 RMS(Int)= 0.00098116 Iteration 2 RMS(Cart)= 0.00168556 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30115 -0.00042 0.00185 -0.00372 -0.00187 3.29928 R2 3.24362 -0.00033 0.00182 -0.00352 -0.00170 3.24192 R3 2.55767 -0.00062 0.00193 -0.00376 -0.00183 2.55584 R4 2.53150 0.00080 -0.00264 0.00505 0.00241 2.53391 R5 2.65653 -0.00006 -0.00332 0.00543 0.00211 2.65864 R6 1.83716 0.00043 0.00004 0.00033 0.00037 1.83753 R7 2.55847 -0.00078 -0.00173 0.00218 0.00045 2.55892 R8 2.73698 0.00090 -0.00094 0.00268 0.00175 2.73873 R9 2.53438 0.00017 0.00251 -0.00400 -0.00148 2.53290 R10 2.44970 0.00054 -0.00233 0.00425 0.00192 2.45162 R11 2.60710 -0.00040 -0.00202 0.00295 0.00093 2.60804 R12 2.49778 0.00039 0.00086 -0.00111 -0.00026 2.49752 R13 2.49984 -0.00014 -0.00380 0.00618 0.00238 2.50222 R14 2.56171 -0.00052 -0.00186 0.00259 0.00074 2.56245 R15 2.19184 0.00011 -0.00069 0.00118 0.00049 2.19233 R16 2.94910 -0.00103 -0.00158 0.00074 -0.00083 2.94827 R17 2.92839 -0.00081 -0.00116 0.00051 -0.00065 2.92773 R18 2.90273 0.00036 -0.00028 0.00107 0.00079 2.90351 R19 2.89568 -0.00001 -0.00054 0.00088 0.00034 2.89602 R20 2.84909 -0.00047 -0.00151 0.00178 0.00027 2.84937 R21 2.06675 -0.00066 0.00106 -0.00270 -0.00163 2.06512 R22 2.06291 0.00008 0.00040 -0.00055 -0.00015 2.06276 R23 2.05744 0.00062 0.00081 -0.00048 0.00033 2.05777 R24 2.63292 0.00035 -0.00051 0.00124 0.00073 2.63365 R25 2.63664 0.00004 -0.00083 0.00142 0.00060 2.63724 R26 2.06047 0.00023 -0.00007 0.00044 0.00037 2.06084 R27 2.06463 -0.00007 0.00017 -0.00038 -0.00021 2.06442 R28 2.06439 0.00003 0.00026 -0.00039 -0.00013 2.06426 R29 2.61455 0.00021 -0.00012 0.00041 0.00030 2.61484 R30 2.62724 0.00018 -0.00032 0.00070 0.00038 2.62762 R31 2.04664 -0.00019 0.00018 -0.00054 -0.00037 2.04627 R32 2.58362 0.00027 0.00019 -0.00007 0.00012 2.58374 R33 2.78931 -0.00023 -0.00071 0.00086 0.00015 2.78946 R34 2.61986 -0.00033 -0.00004 -0.00029 -0.00033 2.61953 R35 2.04564 -0.00004 -0.00023 0.00032 0.00009 2.04573 R36 2.61809 -0.00026 -0.00017 -0.00001 -0.00018 2.61791 R37 2.04707 -0.00008 -0.00023 0.00026 0.00004 2.04710 R38 2.04179 -0.00013 0.00008 -0.00030 -0.00023 2.04156 R39 2.04084 -0.00007 -0.00036 0.00050 0.00014 2.04098 R40 2.64624 0.00008 -0.00139 0.00239 0.00100 2.64724 R41 2.64733 -0.00059 -0.00188 0.00248 0.00060 2.64792 R42 2.04187 -0.00018 -0.00048 0.00056 0.00008 2.04195 R43 2.61779 0.00025 0.00029 -0.00023 0.00006 2.61785 R44 2.04915 -0.00007 0.00069 -0.00123 -0.00055 2.04861 R45 2.61831 0.00030 0.00054 -0.00060 -0.00006 2.61825 R46 2.04712 0.00012 0.00077 -0.00111 -0.00034 2.04678 R47 2.64584 -0.00027 -0.00138 0.00202 0.00063 2.64647 R48 2.04859 -0.00006 0.00014 -0.00031 -0.00017 2.04842 R49 2.64437 -0.00007 -0.00088 0.00139 0.00051 2.64488 R50 2.04892 -0.00011 0.00002 -0.00018 -0.00017 2.04875 R51 2.71197 0.00012 0.00135 -0.00209 -0.00074 2.71123 A1 1.56147 -0.00009 -0.00199 0.00308 0.00109 1.56256 A2 1.87767 0.00006 0.00011 -0.00001 0.00010 1.87778 A3 2.09612 0.00064 -0.00047 0.00196 0.00149 2.09760 A4 1.91076 -0.00019 -0.00119 0.00146 0.00028 1.91104 A5 2.26919 -0.00046 0.00125 -0.00303 -0.00178 2.26740 A6 1.95441 -0.00045 0.00071 -0.00198 -0.00128 1.95313 A7 1.79427 -0.00073 -0.00314 0.00368 0.00054 1.79481 A8 1.79516 -0.00149 -0.00428 0.00395 -0.00032 1.79484 A9 1.88014 -0.00171 -0.00344 0.00054 -0.00290 1.87723 A10 1.90231 0.00087 -0.00057 0.00227 0.00170 1.90402 A11 1.92613 0.00098 0.00305 0.00017 0.00322 1.92935 A12 1.92485 0.00038 0.00005 -0.00068 -0.00062 1.92423 A13 1.90589 0.00163 0.00105 0.00385 0.00489 1.91078 A14 1.92408 -0.00213 -0.00020 -0.00599 -0.00619 1.91789 A15 1.94461 0.00011 -0.00227 0.00353 0.00128 1.94589 A16 1.96176 -0.00042 -0.00380 0.00403 0.00024 1.96200 A17 1.85423 0.00024 0.00167 -0.00056 0.00110 1.85534 A18 1.92613 0.00006 -0.00163 0.00177 0.00016 1.92630 A19 1.89850 0.00002 0.00495 -0.00669 -0.00174 1.89676 A20 1.87487 0.00001 0.00167 -0.00287 -0.00121 1.87366 A21 1.93274 -0.00017 0.00082 -0.00185 -0.00104 1.93171 A22 1.89472 0.00041 0.00245 -0.00060 0.00186 1.89658 A23 1.88035 -0.00020 -0.00003 -0.00269 -0.00272 1.87763 A24 1.89826 0.00016 -0.00278 0.00660 0.00382 1.90209 A25 1.94951 -0.00020 -0.00155 0.00012 -0.00143 1.94807 A26 1.90741 0.00002 0.00125 -0.00173 -0.00047 1.90695 A27 2.14677 -0.00092 0.00120 -0.00382 -0.00264 2.14413 A28 2.10530 0.00108 -0.00102 0.00373 0.00269 2.10799 A29 2.03111 -0.00016 -0.00018 0.00009 -0.00011 2.03100 A30 1.92358 0.00022 -0.00406 0.00739 0.00333 1.92690 A31 1.92889 0.00002 0.00015 -0.00019 -0.00004 1.92885 A32 1.91866 0.00000 0.00117 -0.00193 -0.00076 1.91790 A33 1.90108 -0.00013 0.00108 -0.00217 -0.00109 1.89999 A34 1.89855 -0.00011 0.00057 -0.00126 -0.00069 1.89785 A35 1.89247 -0.00001 0.00117 -0.00200 -0.00083 1.89164 A36 1.98454 0.00033 0.00101 -0.00100 0.00002 1.98456 A37 2.11509 -0.00045 0.00062 -0.00194 -0.00130 2.11379 A38 2.18351 0.00011 -0.00161 0.00284 0.00124 2.18475 A39 2.08188 0.00002 0.00029 -0.00048 -0.00020 2.08168 A40 2.04203 -0.00002 -0.00030 0.00041 0.00010 2.04214 A41 2.15927 -0.00000 -0.00000 0.00006 0.00006 2.15933 A42 2.13240 0.00001 -0.00018 0.00035 0.00017 2.13257 A43 2.05720 0.00054 -0.00261 0.00592 0.00330 2.06051 A44 2.09357 -0.00055 0.00277 -0.00626 -0.00349 2.09008 A45 2.00283 0.00016 -0.00038 0.00092 0.00054 2.00338 A46 2.07389 -0.00032 -0.00322 0.00471 0.00149 2.07538 A47 2.20642 0.00015 0.00356 -0.00560 -0.00204 2.20438 A48 2.04687 -0.00004 0.00086 -0.00152 -0.00066 2.04621 A49 2.11213 -0.00002 0.00049 -0.00088 -0.00039 2.11174 A50 2.12419 0.00006 -0.00135 0.00239 0.00104 2.12523 A51 2.06711 0.00002 0.00122 -0.00203 -0.00081 2.06630 A52 2.12088 -0.00011 0.00082 -0.00164 -0.00081 2.12006 A53 2.09520 0.00008 -0.00204 0.00367 0.00163 2.09683 A54 1.92544 0.00102 0.00347 -0.00361 -0.00013 1.92531 A55 2.14088 -0.00025 -0.00071 0.00088 0.00016 2.14104 A56 2.21686 -0.00077 -0.00276 0.00271 -0.00005 2.21680 A57 1.92150 0.00005 0.00064 -0.00102 -0.00038 1.92112 A58 2.11182 -0.00020 0.00073 -0.00176 -0.00103 2.11079 A59 2.24977 0.00015 -0.00136 0.00279 0.00142 2.25119 A60 2.06901 -0.00008 0.00054 -0.00102 -0.00047 2.06853 A61 2.08459 -0.00009 0.00117 -0.00206 -0.00089 2.08369 A62 2.12959 0.00017 -0.00171 0.00308 0.00136 2.13096 A63 2.12042 0.00037 0.00318 -0.00453 -0.00135 2.11908 A64 2.08479 -0.00027 -0.00301 0.00448 0.00146 2.08625 A65 2.07797 -0.00010 -0.00017 0.00005 -0.00011 2.07786 A66 1.99905 0.00140 0.00507 -0.00547 -0.00040 1.99865 A67 2.12548 -0.00067 -0.00187 0.00173 -0.00015 2.12533 A68 2.15864 -0.00073 -0.00320 0.00375 0.00055 2.15919 A69 2.10707 0.00005 0.00027 -0.00035 -0.00008 2.10700 A70 2.10153 0.00004 -0.00116 0.00205 0.00089 2.10242 A71 2.07451 -0.00008 0.00087 -0.00168 -0.00081 2.07371 A72 2.10672 0.00012 -0.00119 0.00219 0.00100 2.10773 A73 2.07679 -0.00001 -0.00292 0.00488 0.00196 2.07875 A74 2.09967 -0.00012 0.00411 -0.00707 -0.00297 2.09671 A75 2.08863 0.00000 0.00134 -0.00219 -0.00085 2.08779 A76 2.09968 -0.00002 0.00182 -0.00307 -0.00125 2.09843 A77 2.09485 0.00002 -0.00316 0.00526 0.00210 2.09695 A78 2.08884 0.00001 0.00268 -0.00443 -0.00175 2.08709 A79 2.10025 -0.00004 0.00044 -0.00083 -0.00039 2.09987 A80 2.09409 0.00003 -0.00312 0.00526 0.00214 2.09623 A81 2.09710 -0.00008 -0.00294 0.00473 0.00179 2.09889 A82 2.09215 0.00010 0.00091 -0.00131 -0.00040 2.09175 A83 2.09394 -0.00003 0.00203 -0.00342 -0.00139 2.09255 A84 3.14271 -0.00013 -0.00163 -0.00102 -0.00265 3.14006 A85 3.14055 0.00003 0.00020 0.00055 0.00075 3.14131 D1 0.00639 0.00003 0.00039 0.00024 0.00063 0.00702 D2 3.13862 0.00003 0.00757 -0.01100 -0.00344 3.13518 D3 -0.00311 -0.00010 -0.00220 0.00101 -0.00120 -0.00430 D4 3.12510 -0.00004 -0.00165 0.00154 -0.00011 3.12499 D5 -2.84031 0.00095 0.01763 -0.01306 0.00457 -2.83574 D6 -0.75173 0.00092 0.01539 -0.01229 0.00310 -0.74863 D7 1.36361 -0.00055 0.01669 -0.01814 -0.00144 1.36216 D8 3.03317 0.00006 0.00084 0.00046 0.00131 3.03448 D9 0.00712 0.00019 0.00398 -0.00243 0.00157 0.00869 D10 -1.04177 -0.00012 0.00294 -0.00234 0.00060 -1.04118 D11 1.04102 0.00023 0.00155 0.00427 0.00582 1.04685 D12 3.10473 0.00036 0.00436 0.00041 0.00477 3.10950 D13 1.95742 -0.00024 -0.00116 0.00166 0.00051 1.95793 D14 -2.24296 0.00011 -0.00254 0.00827 0.00573 -2.23723 D15 -0.17926 0.00024 0.00027 0.00441 0.00468 -0.17458 D16 -0.01307 -0.00022 -0.00428 0.00230 -0.00197 -0.01504 D17 3.13154 0.00001 -0.00473 0.00738 0.00265 3.13420 D18 -3.02406 -0.00018 -0.00055 -0.00145 -0.00199 -3.02605 D19 0.12056 0.00006 -0.00100 0.00363 0.00264 0.12319 D20 -0.00773 0.00006 0.00155 -0.00141 0.00014 -0.00760 D21 -3.13954 0.00005 -0.00596 0.01038 0.00441 -3.13512 D22 0.00534 -0.00015 -0.00338 0.00227 -0.00111 0.00423 D23 -3.12652 -0.00005 -0.00007 -0.00052 -0.00057 -3.12709 D24 0.00095 -0.00010 -0.00260 0.00190 -0.00069 0.00027 D25 3.13583 -0.00005 -0.00219 0.00257 0.00039 3.13622 D26 0.01266 0.00014 0.00245 -0.00102 0.00144 0.01410 D27 -3.13212 -0.00011 0.00293 -0.00638 -0.00344 -3.13556 D28 -0.00849 -0.00002 0.00017 -0.00060 -0.00044 -0.00893 D29 3.13996 -0.00007 -0.00026 -0.00128 -0.00153 3.13843 D30 -0.93872 -0.00004 0.03269 -0.03026 0.00243 -0.93629 D31 1.23360 -0.00020 0.02597 -0.02215 0.00382 1.23741 D32 -3.00376 -0.00027 0.02696 -0.02379 0.00316 -3.00060 D33 -3.01294 -0.00029 0.03539 -0.03294 0.00246 -3.01048 D34 -0.84062 -0.00045 0.02868 -0.02483 0.00385 -0.83678 D35 1.20520 -0.00052 0.02966 -0.02647 0.00319 1.20839 D36 1.15342 0.00107 0.03493 -0.02756 0.00738 1.16079 D37 -2.95745 0.00091 0.02822 -0.01945 0.00877 -2.94868 D38 -0.91163 0.00084 0.02920 -0.02109 0.00812 -0.90351 D39 1.20774 0.00112 0.02131 0.00876 0.03007 1.23781 D40 -0.87293 0.00062 0.01955 0.00648 0.02603 -0.84690 D41 -2.97962 0.00062 0.02080 0.00418 0.02498 -2.95464 D42 -3.01481 -0.00021 0.01682 0.01038 0.02720 -2.98761 D43 1.18771 -0.00071 0.01505 0.00811 0.02315 1.21086 D44 -0.91898 -0.00071 0.01630 0.00580 0.02210 -0.89688 D45 -0.90885 0.00069 0.01803 0.01085 0.02889 -0.87996 D46 -2.98952 0.00019 0.01627 0.00858 0.02484 -2.96467 D47 1.18698 0.00019 0.01751 0.00627 0.02379 1.21077 D48 -3.12052 0.00060 0.04779 0.03272 0.08052 -3.04000 D49 0.02080 0.00023 0.04755 0.02055 0.06811 0.08891 D50 1.09911 0.00112 0.04954 0.02963 0.07915 1.17826 D51 -2.04276 0.00075 0.04930 0.01745 0.06674 -1.97602 D52 -1.01819 0.00094 0.04893 0.03178 0.08071 -0.93748 D53 2.12313 0.00057 0.04869 0.01961 0.06830 2.19143 D54 1.12508 -0.00030 -0.00610 0.00334 -0.00276 1.12232 D55 -0.97718 -0.00030 -0.00491 0.00138 -0.00353 -0.98071 D56 -3.06555 -0.00030 -0.00721 0.00521 -0.00200 -3.06756 D57 -1.06714 0.00012 0.00169 -0.00584 -0.00414 -1.07128 D58 3.11379 0.00012 0.00288 -0.00780 -0.00492 3.10887 D59 1.02542 0.00013 0.00058 -0.00397 -0.00339 1.02203 D60 -3.11983 0.00007 -0.00235 0.00062 -0.00173 -3.12157 D61 1.06110 0.00007 -0.00116 -0.00135 -0.00251 1.05858 D62 -1.02728 0.00008 -0.00346 0.00248 -0.00098 -1.02826 D63 1.93047 0.00002 -0.00478 0.00588 0.00110 1.93157 D64 -1.22160 0.00003 0.00326 -0.00672 -0.00346 -1.22506 D65 -2.17024 -0.00011 -0.01176 0.01486 0.00310 -2.16714 D66 0.96088 -0.00010 -0.00372 0.00226 -0.00147 0.95941 D67 -0.10303 -0.00005 -0.00572 0.00610 0.00038 -0.10266 D68 3.02808 -0.00004 0.00232 -0.00651 -0.00419 3.02389 D69 -0.00442 0.00034 0.00375 -0.00170 0.00206 -0.00236 D70 3.13508 -0.00015 0.00059 -0.00665 -0.00604 3.12904 D71 3.13743 0.00069 0.00398 0.00999 0.01397 -3.13179 D72 -0.00625 0.00020 0.00082 0.00504 0.00586 -0.00038 D73 -3.13714 0.00014 -0.00077 0.00654 0.00578 -3.13136 D74 0.00851 0.00039 0.00223 0.00736 0.00961 0.01812 D75 0.00419 -0.00021 -0.00100 -0.00485 -0.00586 -0.00166 D76 -3.13334 0.00004 0.00200 -0.00404 -0.00203 -3.13537 D77 -3.13975 -0.00055 -0.00352 -0.00649 -0.01001 3.13343 D78 0.00246 -0.00044 -0.00264 -0.00517 -0.00781 -0.00535 D79 0.00388 -0.00007 -0.00043 -0.00164 -0.00207 0.00181 D80 -3.13709 0.00004 0.00045 -0.00032 0.00012 -3.13697 D81 -0.00001 0.00008 0.00080 0.00137 0.00218 0.00217 D82 3.14090 0.00012 0.00056 0.00235 0.00290 -3.13938 D83 3.13744 -0.00017 -0.00229 0.00057 -0.00170 3.13574 D84 -0.00483 -0.00013 -0.00253 0.00155 -0.00097 -0.00580 D85 -0.00045 0.00016 0.00361 -0.00205 0.00156 0.00110 D86 -3.12730 0.00010 0.00298 -0.00259 0.00038 -3.12692 D87 3.13054 0.00005 -0.00007 0.00105 0.00099 3.13154 D88 0.00369 -0.00001 -0.00070 0.00052 -0.00018 0.00352 D89 -2.93954 -0.00003 -0.00322 0.00460 0.00138 -2.93816 D90 0.20514 -0.00007 -0.00376 0.00446 0.00070 0.20584 D91 0.21304 0.00008 0.00057 0.00140 0.00197 0.21500 D92 -2.92547 0.00004 0.00003 0.00126 0.00129 -2.92418 D93 -3.14120 0.00000 -0.00061 0.00115 0.00054 -3.14066 D94 0.00075 -0.00007 0.00019 -0.00220 -0.00202 -0.00127 D95 -0.00023 -0.00012 -0.00149 -0.00018 -0.00167 -0.00191 D96 -3.14147 -0.00018 -0.00070 -0.00353 -0.00423 3.13748 D97 3.13936 -0.00001 0.00044 -0.00105 -0.00062 3.13874 D98 -0.00259 0.00006 -0.00037 0.00233 0.00196 -0.00063 D99 -0.00157 -0.00005 0.00067 -0.00201 -0.00133 -0.00290 D100 3.13967 0.00002 -0.00013 0.00137 0.00124 3.14091 D101 -3.12957 -0.00004 0.00032 -0.00148 -0.00116 -3.13073 D102 0.02452 -0.00002 0.00200 -0.00393 -0.00193 0.02260 D103 0.00895 -0.00000 0.00085 -0.00133 -0.00048 0.00847 D104 -3.12014 0.00001 0.00253 -0.00378 -0.00125 -3.12139 D105 3.13159 0.00004 -0.00069 0.00208 0.00140 3.13299 D106 -0.00747 0.00003 -0.00217 0.00426 0.00208 -0.00538 D107 -0.00699 0.00000 -0.00122 0.00196 0.00074 -0.00625 D108 3.13714 -0.00001 -0.00270 0.00413 0.00142 3.13856 D109 -0.00470 -0.00001 0.00010 -0.00030 -0.00020 -0.00490 D110 -3.14045 0.00001 0.00071 -0.00086 -0.00015 -3.14060 D111 3.12458 -0.00002 -0.00158 0.00214 0.00057 3.12515 D112 -0.01117 0.00000 -0.00097 0.00158 0.00062 -0.01055 D113 0.00083 0.00000 0.00063 -0.00094 -0.00031 0.00052 D114 -3.13818 -0.00002 -0.00033 0.00013 -0.00020 -3.13838 D115 3.13985 0.00002 0.00214 -0.00313 -0.00100 3.13885 D116 0.00084 -0.00001 0.00118 -0.00206 -0.00088 -0.00004 D117 -0.00161 0.00001 -0.00069 0.00132 0.00064 -0.00097 D118 -3.14124 0.00003 0.00034 0.00020 0.00054 -3.14070 D119 3.13416 -0.00001 -0.00128 0.00185 0.00058 3.13474 D120 -0.00547 0.00001 -0.00025 0.00073 0.00048 -0.00499 D121 0.00353 -0.00001 0.00033 -0.00071 -0.00038 0.00315 D122 -3.14003 -0.00003 -0.00070 0.00042 -0.00028 -3.14031 D123 -3.14064 0.00001 0.00128 -0.00178 -0.00050 -3.14114 D124 -0.00101 -0.00001 0.00026 -0.00065 -0.00040 -0.00141 Item Value Threshold Converged? Maximum Force 0.002134 0.000002 NO RMS Force 0.000427 0.000001 NO Maximum Displacement 0.353655 0.000006 NO RMS Displacement 0.053755 0.000004 NO Predicted change in Energy=-2.486221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777590 -1.693853 2.598105 2 9 0 -3.569378 -0.934345 1.770189 3 9 0 -6.980021 -0.955125 -1.429642 4 8 0 -0.806769 0.257102 -1.250662 5 7 0 -2.147915 2.015585 0.722485 6 7 0 1.562397 -1.047310 0.248914 7 7 0 -1.872308 2.742599 -0.386180 8 7 0 -3.710903 3.542735 0.639460 9 7 0 8.648347 0.964635 -1.683615 10 6 0 -1.511920 -0.211571 -0.127074 11 6 0 -0.873615 -1.570917 0.295815 12 6 0 -1.382032 0.821722 1.019980 13 6 0 -2.993762 -0.426515 -0.471589 14 6 0 -0.819523 -2.554999 -0.877742 15 6 0 0.497017 -1.399139 0.900282 16 6 0 -3.948959 -0.773652 0.482037 17 6 0 -3.453738 -0.264520 -1.779179 18 6 0 2.669794 -0.981913 1.069956 19 6 0 -5.289926 -0.957552 0.194536 20 6 0 -4.789995 -0.439871 -2.121375 21 6 0 -3.250099 2.499416 1.312095 22 6 0 2.432585 -1.298973 2.378619 23 6 0 -5.686008 -0.784278 -1.122521 24 6 0 3.965351 -0.577060 0.489831 25 6 0 -2.837421 3.645494 -0.392614 26 6 0 5.162072 -0.721847 1.203485 27 6 0 4.004359 -0.033062 -0.800892 28 6 0 6.368522 -0.325259 0.650068 29 6 0 5.205056 0.364895 -1.366245 30 6 0 6.392352 0.220948 -0.639257 31 6 0 7.639262 0.632290 -1.217567 32 1 0 -1.522072 -1.986280 1.071198 33 1 0 -0.332084 1.098848 1.130998 34 1 0 -1.749680 0.421773 1.963716 35 1 0 -0.162066 -2.176595 -1.661235 36 1 0 -1.817058 -2.706674 -1.296486 37 1 0 -0.438915 -3.520216 -0.536071 38 1 0 -1.001700 1.205005 -1.345529 39 1 0 -2.733498 -0.000493 -2.543435 40 1 0 -5.995342 -1.223066 0.971588 41 1 0 -5.134083 -0.313109 -3.140703 42 1 0 -3.665091 2.071643 2.213175 43 1 0 3.121374 -1.311015 3.210431 44 1 0 -2.905489 4.400074 -1.163049 45 1 0 5.160644 -1.157221 2.196293 46 1 0 3.079911 0.076628 -1.354511 47 1 0 7.289924 -0.441802 1.209035 48 1 0 5.226414 0.787658 -2.364345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.489814 0.000000 3 F 8.772058 4.676733 0.000000 4 O 4.596676 4.263461 6.293693 0.000000 5 N 5.082958 3.438070 6.066796 2.963823 0.000000 6 N 2.559812 5.353705 8.706260 3.092437 4.834461 7 N 5.967414 4.588016 6.391456 2.839084 1.354122 8 N 7.169709 4.619829 5.932879 4.775138 2.186781 9 N 9.346096 12.837745 15.747885 9.491431 11.110945 10 C 3.855596 2.890527 5.670069 1.406891 2.467077 11 C 2.835866 3.137856 6.375311 2.395353 3.829999 12 C 3.671861 2.903630 6.363593 2.409469 1.449273 13 C 5.025164 2.369556 4.133709 2.420171 2.846950 14 C 3.920951 4.147259 6.388734 2.836749 5.021513 15 C 1.745905 4.184297 7.844220 3.011570 4.322918 16 C 5.259732 1.352494 3.588145 3.733372 3.328876 17 C 6.253619 3.613870 3.610233 2.749158 3.627999 18 C 2.534272 6.278523 9.968331 4.359692 5.684721 19 C 6.567651 2.333132 2.344010 4.864431 4.357810 20 C 7.405672 4.108368 2.353761 4.136425 4.593190 21 C 5.954797 3.478866 5.776097 4.191129 1.340351 22 C 1.715550 6.043732 10.159637 5.107491 5.891524 23 C 7.513221 3.587536 1.340888 4.990779 4.874565 24 C 3.981691 7.651086 11.118834 5.147646 6.644393 25 C 7.107836 5.117461 6.277122 4.042400 2.091762 26 C 4.702493 8.752401 12.426512 6.527499 7.820537 27 C 4.972268 8.048867 11.040930 4.840810 6.660939 28 C 6.076711 10.019357 13.524257 7.445583 8.832581 29 C 6.289433 9.408291 12.256532 6.013901 7.820086 30 C 6.758145 10.313884 13.447238 7.225127 8.832396 31 C 8.188580 11.705326 14.706743 8.454424 10.073041 32 H 2.775861 2.405539 6.091526 3.306880 4.065489 33 H 3.344094 3.875888 7.414226 2.570246 2.074736 34 H 3.356399 2.277677 6.384919 3.353868 2.059001 35 H 4.388390 4.992758 6.930378 2.550900 5.215371 36 H 4.788095 3.951743 5.453608 3.131574 5.146401 37 H 3.826035 4.669622 7.082671 3.861877 5.928722 38 H 5.207831 4.569189 6.357166 0.972378 2.499506 39 H 6.452182 4.492007 4.492751 2.334503 3.882488 40 H 6.981391 2.570297 2.609078 5.835288 5.035237 41 H 8.353937 5.191445 2.597576 4.756369 5.409643 42 H 5.836484 3.039960 5.781020 4.843628 2.127703 43 H 2.452515 6.854367 11.121831 6.147410 6.709810 44 H 8.052782 6.123779 6.734319 4.645053 3.132881 45 H 4.434026 8.743256 12.672174 7.035043 8.102706 46 H 4.904943 7.416122 10.112981 3.892253 5.950096 47 H 6.775517 10.884940 14.520931 8.490878 9.764645 48 H 7.111670 9.870443 12.365598 6.158009 8.088081 6 7 8 9 10 6 N 0.000000 7 N 5.154024 0.000000 8 N 7.002053 2.252241 0.000000 9 N 7.615332 10.748427 12.837225 0.000000 10 C 3.207998 2.987330 4.417909 10.345883 0.000000 11 C 2.492091 4.479836 5.858134 10.050619 1.560157 12 C 3.571762 2.430520 3.601715 10.389339 1.549290 13 C 4.654364 3.362773 4.183738 11.787409 1.536473 14 C 3.035790 5.423517 6.916960 10.133007 2.556280 15 C 1.297342 4.941931 6.495902 8.871760 2.549825 16 C 5.523069 4.174962 4.325812 12.899761 2.574124 17 C 5.466950 3.672075 4.517869 12.164720 2.550081 18 C 1.380113 6.051695 7.833968 6.863986 4.417356 19 C 6.853127 5.070352 4.789974 14.194989 3.864357 20 C 6.807360 4.653162 4.964655 13.518629 3.843844 21 C 6.072046 2.200360 1.324120 12.365389 3.527312 22 C 2.314347 6.520009 8.013068 7.762820 4.797922 23 C 7.381694 5.246463 5.072342 14.451549 4.329194 24 C 2.460358 6.772429 8.713207 5.388056 5.524006 25 C 6.464702 1.321629 1.355990 11.864930 4.087104 26 C 3.738287 8.000745 9.860754 4.830496 6.824436 27 C 2.844991 6.512411 8.624744 4.831276 5.560147 28 C 4.876589 8.854199 10.796124 3.508206 7.919484 29 C 4.227532 7.530145 9.675528 3.509511 6.854606 30 C 5.072060 8.644500 10.711916 2.594854 7.932649 31 C 6.473014 9.778270 11.863621 1.160132 9.254480 32 H 3.327426 4.960737 5.962163 10.942318 2.141390 33 H 2.995518 2.715885 4.198882 9.412131 2.166092 34 H 4.008566 3.305039 3.916690 11.032529 2.197512 35 H 2.810289 5.361825 7.113240 9.353673 2.834973 36 H 4.069702 5.525060 6.810995 11.097436 2.772395 37 H 3.276693 6.426503 7.872297 10.198484 3.502249 38 H 3.766931 2.010598 4.092058 9.658959 1.936916 39 H 5.229509 3.594433 4.862160 11.455006 2.715807 40 H 7.594246 5.879579 5.295454 15.042399 4.725596 41 H 7.541314 5.250136 5.584139 13.918014 4.712997 42 H 6.396313 3.228142 2.154714 12.962685 3.914841 43 H 3.357161 7.369142 8.766344 7.725134 5.815078 44 H 7.185377 2.101954 2.152385 12.065005 4.927733 45 H 4.092889 8.446312 10.159610 5.632055 7.128492 46 H 2.477309 5.706973 7.880671 5.648393 4.761782 47 H 5.838924 9.830138 11.714058 3.491534 8.905652 48 H 4.860171 7.624093 9.822878 3.493471 7.170006 11 12 13 14 15 11 C 0.000000 12 C 2.551005 0.000000 13 C 2.528555 2.525975 0.000000 14 C 1.532507 3.914078 3.069645 0.000000 15 C 1.507820 2.911593 3.874735 2.496129 0.000000 16 C 3.182460 3.069807 1.393668 3.849100 4.509199 17 C 3.559397 3.647901 1.395568 3.605270 4.906663 18 C 3.674502 4.435413 5.895820 4.294585 2.218969 19 C 4.459852 4.372506 2.449100 4.866839 5.846519 20 C 4.739210 4.803535 2.438939 4.667445 6.164666 21 C 4.821630 2.527779 3.436323 6.020814 5.423025 22 C 3.917012 4.571055 6.191132 4.770503 2.437609 23 C 5.078347 5.068901 2.792829 5.184404 6.534492 24 C 4.943783 5.552670 7.026823 5.355139 3.587983 25 C 5.616175 3.476675 4.075775 6.538606 6.183719 26 C 6.162329 6.726185 8.331310 6.593287 4.723705 27 C 5.230908 5.749734 7.016905 5.443888 4.130569 28 C 7.357018 7.843690 9.429779 7.679449 5.974143 29 C 6.592424 7.020861 8.285370 6.712672 5.514942 30 C 7.541845 7.972141 9.409913 7.731358 6.304747 31 C 8.922641 9.296572 10.711618 9.045736 7.721635 32 H 1.092813 2.811958 2.641767 2.148344 2.109660 33 H 2.849287 1.091565 3.461148 4.198003 2.642079 34 H 2.742298 1.088927 2.863223 4.219034 3.081276 35 H 2.168684 4.203229 3.535045 1.090551 2.756845 36 H 2.171509 4.243211 2.695220 1.092442 3.448244 37 H 2.163507 4.707780 4.012779 1.092358 2.727278 38 H 3.227408 2.426354 2.719180 3.793368 3.751185 39 H 3.739885 3.898772 2.131144 3.600464 4.924594 40 H 5.177814 5.046398 3.424432 5.655366 6.495138 41 H 5.616345 5.716382 3.423157 5.363068 7.015577 42 H 4.973616 2.863281 3.728195 6.249547 5.576124 43 H 4.952017 5.443097 7.192670 5.813030 3.497400 44 H 6.473758 4.459949 4.876666 7.266753 7.033154 45 H 6.339972 6.935887 8.610800 6.867741 4.846399 46 H 4.590027 5.109042 6.158101 4.728462 3.732736 47 H 8.291697 8.765560 10.420121 8.636166 6.866979 48 H 7.060431 7.424714 8.522209 7.066591 6.148745 16 17 18 19 20 16 C 0.000000 17 C 2.370139 0.000000 18 C 6.648076 6.791897 0.000000 19 C 1.383715 2.783421 8.007752 0.000000 20 C 2.756176 1.390478 8.131842 2.425154 0.000000 21 C 3.448243 4.151721 6.871929 4.166589 4.774873 22 C 6.678105 7.280534 1.367258 8.032681 8.552992 23 C 2.364753 2.384194 8.640917 1.386198 1.385340 24 C 7.916755 7.764597 1.476116 9.267800 9.137467 25 C 4.639977 4.194117 7.340396 5.248577 4.846790 26 C 9.139697 9.128944 2.509365 10.503228 10.496564 27 C 8.090096 7.525546 2.486253 9.393045 8.902238 28 C 10.328587 10.118385 3.779959 11.684464 11.498110 29 C 9.407892 8.691455 3.765172 10.692500 10.055790 30 C 10.449366 9.923739 4.269159 11.771138 11.299480 31 C 11.796279 11.143353 5.703861 13.102883 12.508111 32 H 2.776214 3.849733 4.310509 4.002942 4.823197 33 H 4.124220 4.480248 3.653021 5.448480 5.728748 34 H 2.908822 4.169422 4.722382 4.191167 5.164680 35 H 4.571917 3.808549 4.111702 5.587925 4.964441 36 H 3.383005 2.979233 5.357863 4.164539 3.828471 37 H 4.571715 4.608041 4.322774 5.534740 5.561800 38 H 3.992670 2.891374 4.908874 5.043544 4.202230 39 H 3.350911 1.082840 6.573838 3.866235 2.144847 40 H 2.151584 3.865913 8.669049 1.082552 3.410670 41 H 3.839384 2.163254 8.892550 3.400503 1.083280 42 H 3.342622 4.630466 7.124740 3.986353 5.134339 43 H 7.597533 8.320064 2.212208 8.942624 9.580022 44 H 5.528344 4.736943 8.064482 6.019364 5.281555 45 H 9.277428 9.529369 2.739289 10.642430 10.870698 46 H 7.314431 6.556317 2.677078 8.574570 7.924032 47 H 11.267260 11.152897 4.653672 12.631224 12.530606 48 H 9.732783 8.763250 4.632722 10.962985 10.094272 21 22 23 24 25 21 C 0.000000 22 C 6.917957 0.000000 23 C 4.758535 8.856322 0.000000 24 C 7.886922 2.537332 9.787305 0.000000 25 C 2.095192 7.739538 5.316963 8.055208 0.000000 26 C 9.008493 3.027228 11.094820 1.400860 9.252734 27 C 7.969023 3.765939 9.724762 1.401220 7.778716 28 C 10.046638 4.407676 12.192804 2.421634 10.079854 29 C 9.122463 4.947632 10.954236 2.422636 8.740236 30 C 10.098319 5.205525 12.129749 2.793204 9.847693 31 C 11.334175 6.616027 13.400691 4.227926 10.932558 32 H 4.813063 4.221498 4.857528 5.695234 5.965716 33 H 3.241789 3.866459 6.106473 4.657007 3.883749 34 H 2.644328 4.541415 5.145299 5.985948 4.138581 35 H 6.343636 4.880866 5.722124 4.921500 6.531741 36 H 5.996806 5.792020 4.323730 6.415796 6.496781 37 H 6.895973 4.655626 5.946534 5.395572 7.557832 38 H 3.713995 5.650973 5.094087 5.587119 3.199047 39 H 4.624017 7.252661 3.369070 7.376158 4.234389 40 H 4.637799 8.544908 2.161830 9.993239 5.961241 41 H 5.593488 9.417500 2.144687 9.800518 5.338276 42 H 1.080349 6.969224 4.833969 8.258885 3.154708 43 H 7.662815 1.080040 9.829644 2.941539 8.547289 44 H 3.139681 8.574240 5.883064 8.643628 1.080553 45 H 9.213761 2.737817 11.349162 2.162713 9.681816 46 H 7.283524 4.030828 8.811148 2.147768 6.976881 47 H 10.943192 5.069162 13.188186 3.404164 11.037861 48 H 9.396680 5.886869 11.094777 3.405739 8.779544 26 27 28 29 30 26 C 0.000000 27 C 2.415005 0.000000 28 C 1.385307 2.789252 0.000000 29 C 2.790407 1.385520 2.428062 0.000000 30 C 2.407935 2.406898 1.400453 1.399609 0.000000 31 C 3.719093 3.718713 2.453516 2.453358 1.434723 32 H 6.803974 6.153147 8.074516 7.531494 8.392593 33 H 5.788431 4.880385 6.867132 6.118401 7.008748 34 H 7.046852 6.399914 8.257658 7.711046 8.550350 35 H 6.218469 4.763824 7.170644 5.945770 7.053584 36 H 7.674481 6.425163 8.744366 7.664822 8.740557 37 H 6.498306 5.654473 7.612875 6.902006 7.789298 38 H 6.942789 5.185564 7.787444 6.263389 7.492610 39 H 8.769253 6.959615 9.651461 8.033674 9.325024 40 H 11.171073 10.225059 12.400587 11.551450 12.575173 41 H 11.182569 9.437387 12.111153 10.512192 11.806827 42 H 9.313531 8.504990 10.433687 9.716210 10.616666 43 H 2.922224 4.301573 4.251016 5.300600 5.278854 44 H 9.844800 8.217655 10.565199 9.061175 10.207316 45 H 1.084076 3.403505 2.131183 3.874338 3.384790 46 H 3.393568 1.083112 3.872314 2.144639 3.391855 47 H 2.146208 3.873216 1.083978 3.410206 2.158948 48 H 3.874553 2.147414 3.410232 1.084153 2.157893 31 32 33 34 35 31 C 0.000000 32 H 9.799254 0.000000 33 H 8.323208 3.307213 0.000000 34 H 9.915498 2.578199 1.778041 0.000000 35 H 8.303456 3.058108 4.307435 4.734163 0.000000 36 H 10.028803 2.492371 4.751823 4.518920 1.775676 37 H 9.108495 2.471741 4.911852 4.848331 1.774248 38 H 8.660866 4.036788 2.567652 3.481958 3.498553 39 H 10.476283 4.298427 4.525129 4.632561 3.482236 40 H 13.933312 4.539005 6.122841 4.659985 6.470555 41 H 12.951856 5.795364 6.580292 6.168414 5.512020 42 H 11.900846 4.728993 3.636808 2.540296 6.732738 43 H 6.617772 5.156926 4.696579 5.318272 5.938294 44 H 11.197810 6.905883 4.773170 5.190322 7.143328 45 H 4.582613 6.827288 6.032808 7.092241 6.652134 46 H 4.595127 5.596240 4.343317 5.869813 3.959988 47 H 2.676585 8.947383 7.776548 9.112065 8.171909 48 H 2.676018 8.064723 6.573520 8.217778 6.190063 36 37 38 39 40 36 H 0.000000 37 H 1.771825 0.000000 38 H 3.996054 4.826973 0.000000 39 H 3.117396 4.656509 2.426382 0.000000 40 H 4.980292 6.198695 6.016728 4.948706 0.000000 41 H 4.486975 6.254139 4.754357 2.493445 4.298921 42 H 6.210093 7.016798 4.528696 5.271333 4.222169 43 H 6.829955 5.620721 6.639794 8.312880 9.388007 44 H 7.190852 8.319140 3.723731 4.615196 6.761921 45 H 7.955416 6.663679 7.489934 9.280115 11.223202 46 H 5.632978 5.097967 4.234722 5.934241 9.458338 47 H 9.713105 8.500410 8.831127 10.711899 13.310336 48 H 7.934809 7.348219 6.324680 8.000842 11.878522 41 42 43 44 45 41 H 0.000000 42 H 6.042267 0.000000 43 H 10.463522 7.648072 0.000000 44 H 5.576006 4.171028 9.384399 0.000000 45 H 11.626584 9.397843 2.282706 10.355250 0.000000 46 H 8.414991 7.886921 4.771369 7.386058 4.296516 47 H 13.164070 11.284416 4.705095 11.533299 2.453637 48 H 10.447695 10.082717 6.317733 8.978892 4.958458 46 47 48 46 H 0.000000 47 H 4.956283 0.000000 48 H 2.476450 4.305658 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842587 0.0624101 0.0595677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0733444668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.0311664107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.003417 0.011218 0.003887 Rot= 1.000000 -0.000434 -0.000099 0.000600 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3405 3207. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2642 204. Error on total polarization charges = 0.00959 SCF Done: E(RwB97XD) = -1794.99428335 A.U. after 11 cycles NFock= 11 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 -0.000356446 -0.000060116 0.000055226 2 9 -0.000145116 -0.000656667 0.000212018 3 9 0.000099488 -0.000050638 0.000070391 4 8 -0.000030224 -0.000324129 0.000387173 5 7 0.000695550 0.000915294 -0.000753609 6 7 0.000374079 0.000282068 0.000200311 7 7 0.001040291 -0.001207248 -0.000581478 8 7 -0.000883342 0.000377500 0.000572414 9 7 -0.000452812 -0.000109898 0.000152817 10 6 -0.000077047 -0.000060630 0.000148177 11 6 -0.000102326 0.000771234 -0.000758845 12 6 0.000572376 0.000161194 -0.000111344 13 6 -0.000110266 0.000342599 -0.000447985 14 6 0.000126028 0.000148089 0.000085287 15 6 0.000542556 0.000160178 -0.000006927 16 6 0.000073341 -0.000095053 -0.000327969 17 6 0.000323404 -0.000342592 0.000440737 18 6 -0.000364561 -0.000147452 -0.000713690 19 6 -0.000176509 -0.000001344 -0.000239591 20 6 -0.000187360 -0.000128933 0.000222053 21 6 -0.000014254 0.001465713 -0.001489894 22 6 -0.000160101 0.000029594 0.000167738 23 6 -0.000047564 0.000123368 -0.000056047 24 6 -0.000057255 0.000164305 -0.000357894 25 6 -0.000326960 -0.001586905 0.002244686 26 6 -0.000320588 0.000169883 -0.000480984 27 6 -0.000314667 -0.000399976 0.000882921 28 6 -0.000287356 0.000221523 -0.000576706 29 6 0.000384512 -0.000155275 0.000616141 30 6 0.000029247 -0.000025011 0.000132840 31 6 0.000925281 0.000185307 -0.000274964 32 1 -0.000636202 -0.000095435 0.000442489 33 1 0.000149064 -0.000076209 -0.000155617 34 1 0.000232531 0.000088510 -0.000138976 35 1 0.000057232 0.000159250 0.000043368 36 1 -0.000043648 0.000020834 0.000025764 37 1 0.000121181 -0.000069403 -0.000020879 38 1 -0.000380893 -0.000236286 0.000219894 39 1 0.000295789 0.000116082 0.000074913 40 1 0.000028952 0.000038122 -0.000099062 41 1 0.000004100 0.000002079 0.000144198 42 1 -0.000210865 0.000109303 -0.000123097 43 1 -0.000154694 0.000065644 -0.000063957 44 1 -0.000048795 -0.000094967 0.000225293 45 1 -0.000044612 -0.000109251 0.000067494 46 1 -0.000381559 -0.000132944 0.000043385 47 1 0.000098324 0.000081171 -0.000194695 48 1 0.000142695 -0.000032487 0.000096481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244686 RMS 0.000443910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834152 RMS 0.000404269 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= -9.59D-05 DEPred=-2.49D-04 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.01D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00680 0.00708 Eigenvalues --- 0.01047 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01612 0.01690 0.01701 0.01729 0.01791 Eigenvalues --- 0.01999 0.02093 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 0.02276 Eigenvalues --- 0.02279 0.02290 0.02291 0.02380 0.02473 Eigenvalues --- 0.02518 0.02564 0.02593 0.03747 0.04599 Eigenvalues --- 0.04813 0.05205 0.05397 0.05600 0.05675 Eigenvalues --- 0.05839 0.06432 0.07031 0.09158 0.12616 Eigenvalues --- 0.13872 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 0.16126 0.16839 Eigenvalues --- 0.17027 0.18286 0.20022 0.21509 0.22001 Eigenvalues --- 0.22258 0.22529 0.23321 0.23634 0.23852 Eigenvalues --- 0.23911 0.24409 0.24630 0.24686 0.24847 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26014 0.26417 0.27998 0.28891 0.29188 Eigenvalues --- 0.29718 0.30347 0.32042 0.32681 0.34485 Eigenvalues --- 0.34501 0.34526 0.34595 0.34778 0.35069 Eigenvalues --- 0.35173 0.35382 0.35483 0.35492 0.35571 Eigenvalues --- 0.35627 0.35667 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38341 0.40162 0.41942 0.42517 Eigenvalues --- 0.42879 0.43130 0.44509 0.45712 0.46104 Eigenvalues --- 0.46796 0.47012 0.47259 0.47476 0.47769 Eigenvalues --- 0.47838 0.48229 0.48439 0.49787 0.51829 Eigenvalues --- 0.52826 0.52982 0.55192 0.56079 0.59686 Eigenvalues --- 0.61269 0.65070 1.28027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.90091105D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28126 0.31862 0.40012 Iteration 1 RMS(Cart)= 0.03110149 RMS(Int)= 0.00017587 Iteration 2 RMS(Cart)= 0.00033293 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29928 -0.00017 0.00247 -0.00303 -0.00056 3.29872 R2 3.24192 0.00001 0.00233 -0.00252 -0.00020 3.24172 R3 2.55584 0.00024 0.00248 -0.00257 -0.00008 2.55576 R4 2.53391 -0.00011 -0.00333 0.00361 0.00028 2.53419 R5 2.65864 -0.00088 -0.00353 0.00283 -0.00071 2.65793 R6 1.83753 -0.00018 -0.00024 0.00021 -0.00003 1.83749 R7 2.55892 -0.00145 -0.00138 0.00010 -0.00128 2.55765 R8 2.73873 -0.00016 -0.00182 0.00204 0.00022 2.73895 R9 2.53290 0.00070 0.00259 -0.00211 0.00048 2.53338 R10 2.45162 -0.00039 -0.00279 0.00277 -0.00003 2.45159 R11 2.60804 -0.00094 -0.00189 0.00100 -0.00089 2.60714 R12 2.49752 0.00043 0.00071 -0.00034 0.00037 2.49789 R13 2.50222 -0.00148 -0.00402 0.00309 -0.00092 2.50130 R14 2.56245 -0.00057 -0.00166 0.00110 -0.00056 2.56189 R15 2.19233 -0.00049 -0.00077 0.00065 -0.00012 2.19221 R16 2.94827 -0.00145 -0.00036 -0.00257 -0.00293 2.94534 R17 2.92773 -0.00005 -0.00024 -0.00022 -0.00045 2.92728 R18 2.90351 -0.00006 -0.00073 0.00084 0.00011 2.90362 R19 2.89602 -0.00027 -0.00057 0.00019 -0.00038 2.89563 R20 2.84937 -0.00043 -0.00111 0.00037 -0.00075 2.84862 R21 2.06512 0.00073 0.00182 -0.00121 0.00061 2.06573 R22 2.06276 0.00011 0.00035 -0.00020 0.00015 2.06291 R23 2.05777 -0.00023 0.00025 -0.00034 -0.00008 2.05769 R24 2.63365 0.00027 -0.00084 0.00126 0.00043 2.63408 R25 2.63724 -0.00072 -0.00093 0.00029 -0.00064 2.63660 R26 2.06084 0.00006 -0.00031 0.00048 0.00018 2.06102 R27 2.06442 0.00003 0.00026 -0.00026 -0.00001 2.06441 R28 2.06426 0.00010 0.00025 -0.00012 0.00013 2.06439 R29 2.61484 0.00017 -0.00028 0.00053 0.00025 2.61509 R30 2.62762 0.00009 -0.00047 0.00061 0.00015 2.62777 R31 2.04627 0.00017 0.00037 -0.00024 0.00013 2.04640 R32 2.58374 0.00030 0.00003 0.00032 0.00035 2.58409 R33 2.78946 -0.00033 -0.00054 0.00005 -0.00049 2.78897 R34 2.61953 -0.00032 0.00021 -0.00062 -0.00040 2.61913 R35 2.04573 -0.00010 -0.00020 0.00007 -0.00013 2.04560 R36 2.61791 -0.00031 0.00003 -0.00041 -0.00038 2.61753 R37 2.04710 -0.00014 -0.00016 -0.00003 -0.00019 2.04691 R38 2.04156 -0.00007 0.00021 -0.00035 -0.00015 2.04142 R39 2.04098 -0.00015 -0.00032 0.00012 -0.00019 2.04079 R40 2.64724 -0.00036 -0.00156 0.00131 -0.00025 2.64699 R41 2.64792 -0.00110 -0.00157 0.00039 -0.00118 2.64674 R42 2.04195 -0.00022 -0.00035 0.00003 -0.00032 2.04163 R43 2.61785 0.00031 0.00013 0.00022 0.00035 2.61820 R44 2.04861 0.00011 0.00081 -0.00074 0.00007 2.04867 R45 2.61825 0.00048 0.00037 0.00014 0.00051 2.61877 R46 2.04678 0.00029 0.00071 -0.00033 0.00038 2.04716 R47 2.64647 -0.00068 -0.00130 0.00062 -0.00068 2.64580 R48 2.04842 -0.00002 0.00021 -0.00027 -0.00006 2.04836 R49 2.64488 -0.00033 -0.00090 0.00061 -0.00029 2.64458 R50 2.04875 -0.00010 0.00013 -0.00031 -0.00018 2.04858 R51 2.71123 0.00048 0.00135 -0.00084 0.00051 2.71174 A1 1.56256 -0.00045 -0.00199 0.00136 -0.00064 1.56192 A2 1.87778 -0.00075 -0.00000 -0.00208 -0.00208 1.87569 A3 2.09760 -0.00054 -0.00135 0.00067 -0.00069 2.09692 A4 1.91104 0.00024 -0.00092 0.00121 0.00029 1.91133 A5 2.26740 0.00030 0.00204 -0.00195 0.00009 2.26749 A6 1.95313 -0.00016 0.00135 -0.00210 -0.00076 1.95237 A7 1.79481 -0.00143 -0.00230 -0.00056 -0.00286 1.79195 A8 1.79484 -0.00154 -0.00237 -0.00149 -0.00385 1.79099 A9 1.87723 0.00049 0.00000 -0.00208 -0.00208 1.87515 A10 1.90402 -0.00063 -0.00157 -0.00066 -0.00223 1.90178 A11 1.92935 -0.00038 -0.00046 0.00031 -0.00015 1.92920 A12 1.92423 -0.00041 0.00048 -0.00117 -0.00070 1.92353 A13 1.91078 -0.00052 -0.00288 0.00411 0.00123 1.91201 A14 1.91789 0.00142 0.00433 -0.00055 0.00377 1.92167 A15 1.94589 0.00024 -0.00230 0.00251 0.00022 1.94611 A16 1.96200 -0.00042 -0.00248 0.00011 -0.00236 1.95965 A17 1.85534 -0.00006 0.00022 0.00013 0.00035 1.85569 A18 1.92630 0.00003 -0.00111 0.00062 -0.00046 1.92583 A19 1.89676 0.00007 0.00426 -0.00246 0.00179 1.89854 A20 1.87366 0.00015 0.00188 -0.00121 0.00067 1.87433 A21 1.93171 0.00000 0.00124 -0.00137 -0.00013 1.93157 A22 1.89658 -0.00003 0.00016 -0.00037 -0.00022 1.89636 A23 1.87763 0.00013 0.00194 -0.00106 0.00088 1.87851 A24 1.90209 -0.00030 -0.00443 0.00314 -0.00130 1.90079 A25 1.94807 0.00019 0.00009 0.00076 0.00086 1.94893 A26 1.90695 0.00000 0.00109 -0.00120 -0.00010 1.90685 A27 2.14413 0.00128 0.00263 -0.00095 0.00169 2.14582 A28 2.10799 -0.00121 -0.00255 0.00104 -0.00149 2.10650 A29 2.03100 -0.00006 -0.00003 -0.00013 -0.00016 2.03085 A30 1.92690 -0.00026 -0.00486 0.00444 -0.00042 1.92649 A31 1.92885 -0.00002 0.00012 -0.00011 0.00001 1.92886 A32 1.91790 0.00010 0.00126 -0.00098 0.00028 1.91818 A33 1.89999 0.00011 0.00144 -0.00143 0.00001 1.90001 A34 1.89785 0.00004 0.00084 -0.00099 -0.00014 1.89771 A35 1.89164 0.00003 0.00131 -0.00105 0.00026 1.89191 A36 1.98456 0.00051 0.00060 0.00040 0.00101 1.98557 A37 2.11379 -0.00022 0.00132 -0.00199 -0.00066 2.11313 A38 2.18475 -0.00029 -0.00187 0.00153 -0.00032 2.18443 A39 2.08168 0.00050 0.00032 0.00055 0.00088 2.08256 A40 2.04214 -0.00034 -0.00026 -0.00039 -0.00064 2.04150 A41 2.15933 -0.00016 -0.00004 -0.00017 -0.00022 2.15911 A42 2.13257 0.00013 -0.00023 0.00046 0.00023 2.13280 A43 2.06051 -0.00034 -0.00396 0.00374 -0.00022 2.06028 A44 2.09008 0.00021 0.00419 -0.00420 -0.00001 2.09007 A45 2.00338 0.00007 -0.00062 0.00083 0.00021 2.00359 A46 2.07538 -0.00068 -0.00303 0.00179 -0.00123 2.07414 A47 2.20438 0.00061 0.00363 -0.00264 0.00099 2.20537 A48 2.04621 0.00011 0.00100 -0.00082 0.00017 2.04638 A49 2.11174 -0.00001 0.00058 -0.00062 -0.00004 2.11170 A50 2.12523 -0.00010 -0.00157 0.00144 -0.00013 2.12510 A51 2.06630 0.00009 0.00132 -0.00130 0.00003 2.06632 A52 2.12006 -0.00001 0.00108 -0.00116 -0.00008 2.11999 A53 2.09683 -0.00008 -0.00241 0.00246 0.00005 2.09688 A54 1.92531 0.00090 0.00220 -0.00004 0.00216 1.92747 A55 2.14104 -0.00021 -0.00055 0.00031 -0.00023 2.14081 A56 2.21680 -0.00069 -0.00164 -0.00030 -0.00194 2.21486 A57 1.92112 0.00004 0.00066 -0.00049 0.00017 1.92129 A58 2.11079 -0.00008 0.00118 -0.00166 -0.00048 2.11031 A59 2.25119 0.00004 -0.00185 0.00216 0.00031 2.25151 A60 2.06853 -0.00002 0.00067 -0.00075 -0.00008 2.06845 A61 2.08369 0.00013 0.00135 -0.00121 0.00014 2.08384 A62 2.13096 -0.00011 -0.00202 0.00196 -0.00006 2.13090 A63 2.11908 0.00073 0.00290 -0.00152 0.00138 2.12046 A64 2.08625 -0.00060 -0.00288 0.00183 -0.00105 2.08519 A65 2.07786 -0.00013 -0.00002 -0.00031 -0.00033 2.07753 A66 1.99865 0.00183 0.00336 0.00085 0.00421 2.00287 A67 2.12533 -0.00082 -0.00103 -0.00080 -0.00183 2.12350 A68 2.15919 -0.00102 -0.00233 -0.00004 -0.00238 2.15681 A69 2.10700 0.00012 0.00022 0.00000 0.00022 2.10722 A70 2.10242 -0.00011 -0.00134 0.00119 -0.00015 2.10227 A71 2.07371 -0.00000 0.00111 -0.00119 -0.00008 2.07363 A72 2.10773 -0.00006 -0.00144 0.00143 -0.00001 2.10771 A73 2.07875 -0.00026 -0.00318 0.00264 -0.00054 2.07820 A74 2.09671 0.00031 0.00462 -0.00407 0.00056 2.09727 A75 2.08779 0.00021 0.00142 -0.00108 0.00034 2.08813 A76 2.09843 0.00013 0.00201 -0.00167 0.00033 2.09876 A77 2.09695 -0.00034 -0.00343 0.00275 -0.00068 2.09628 A78 2.08709 0.00039 0.00289 -0.00225 0.00063 2.08772 A79 2.09987 -0.00005 0.00055 -0.00058 -0.00003 2.09984 A80 2.09623 -0.00034 -0.00343 0.00283 -0.00060 2.09563 A81 2.09889 -0.00054 -0.00307 0.00222 -0.00086 2.09803 A82 2.09175 0.00019 0.00084 -0.00049 0.00035 2.09210 A83 2.09255 0.00035 0.00223 -0.00172 0.00051 2.09306 A84 3.14006 0.00012 0.00092 0.00148 0.00239 3.14245 A85 3.14131 -0.00002 -0.00042 0.00006 -0.00036 3.14095 D1 0.00702 0.00000 -0.00022 0.00032 0.00010 0.00712 D2 3.13518 0.00009 0.00707 -0.00408 0.00298 3.13816 D3 -0.00430 -0.00005 -0.00048 -0.00131 -0.00179 -0.00609 D4 3.12499 -0.00005 -0.00092 -0.00044 -0.00136 3.12363 D5 -2.83574 -0.00013 0.00742 -0.00694 0.00048 -2.83526 D6 -0.74863 -0.00069 0.00712 -0.00992 -0.00280 -0.75143 D7 1.36216 0.00042 0.01117 -0.01083 0.00034 1.36250 D8 3.03448 0.00007 -0.00043 0.00154 0.00111 3.03559 D9 0.00869 0.00011 0.00129 0.00230 0.00359 0.01229 D10 -1.04118 0.00036 0.00135 0.00589 0.00724 -1.03394 D11 1.04685 -0.00003 -0.00324 0.00867 0.00543 1.05228 D12 3.10950 0.00003 -0.00078 0.00647 0.00569 3.11519 D13 1.95793 0.00027 -0.00107 0.00525 0.00418 1.96211 D14 -2.23723 -0.00011 -0.00566 0.00803 0.00237 -2.23486 D15 -0.17458 -0.00005 -0.00320 0.00583 0.00263 -0.17195 D16 -0.01504 -0.00013 -0.00118 -0.00245 -0.00364 -0.01868 D17 3.13420 -0.00014 -0.00478 0.00250 -0.00228 3.13192 D18 -3.02605 0.00000 0.00110 -0.00186 -0.00077 -3.02682 D19 0.12319 -0.00001 -0.00250 0.00309 0.00059 0.12378 D20 -0.00760 0.00004 0.00084 0.00078 0.00162 -0.00597 D21 -3.13512 -0.00005 -0.00679 0.00542 -0.00139 -3.13651 D22 0.00423 -0.00009 -0.00125 -0.00186 -0.00312 0.00111 D23 -3.12709 -0.00001 0.00037 -0.00073 -0.00035 -3.12744 D24 0.00027 -0.00009 -0.00108 -0.00146 -0.00254 -0.00227 D25 3.13622 -0.00006 -0.00161 0.00030 -0.00130 3.13492 D26 0.01410 0.00005 0.00046 0.00143 0.00188 0.01598 D27 -3.13556 0.00006 0.00425 -0.00379 0.00047 -3.13510 D28 -0.00893 0.00002 0.00042 0.00007 0.00049 -0.00844 D29 3.13843 -0.00001 0.00095 -0.00173 -0.00078 3.13765 D30 -0.93629 0.00013 0.01810 0.00731 0.02541 -0.91088 D31 1.23741 0.00003 0.01303 0.01015 0.02317 1.26059 D32 -3.00060 -0.00005 0.01409 0.00883 0.02292 -2.97768 D33 -3.01048 0.00084 0.01972 0.01001 0.02973 -2.98075 D34 -0.83678 0.00074 0.01465 0.01285 0.02749 -0.80928 D35 1.20839 0.00065 0.01571 0.01153 0.02724 1.23564 D36 1.16079 -0.00034 0.01591 0.00879 0.02470 1.18549 D37 -2.94868 -0.00044 0.01083 0.01164 0.02246 -2.92622 D38 -0.90351 -0.00052 0.01190 0.01031 0.02221 -0.88130 D39 1.23781 -0.00022 -0.00868 0.00769 -0.00098 1.23682 D40 -0.84690 0.00000 -0.00684 0.00702 0.00017 -0.84673 D41 -2.95464 0.00007 -0.00533 0.00594 0.00061 -2.95403 D42 -2.98761 -0.00025 -0.00934 0.00407 -0.00526 -2.99287 D43 1.21086 -0.00003 -0.00750 0.00340 -0.00410 1.20676 D44 -0.89688 0.00004 -0.00599 0.00232 -0.00366 -0.90054 D45 -0.87996 -0.00024 -0.00981 0.00807 -0.00174 -0.88170 D46 -2.96467 -0.00001 -0.00798 0.00740 -0.00058 -2.96526 D47 1.21077 0.00006 -0.00646 0.00632 -0.00014 1.21063 D48 -3.04000 -0.00048 -0.02886 -0.00370 -0.03256 -3.07255 D49 0.08891 -0.00021 -0.02008 -0.00768 -0.02777 0.06114 D50 1.17826 -0.00053 -0.02682 -0.00386 -0.03067 1.14759 D51 -1.97602 -0.00026 -0.01804 -0.00785 -0.02588 -2.00190 D52 -0.93748 -0.00060 -0.02830 -0.00468 -0.03299 -0.97047 D53 2.19143 -0.00033 -0.01953 -0.00867 -0.02820 2.16323 D54 1.12232 -0.00018 -0.00172 -0.00416 -0.00589 1.11644 D55 -0.98071 -0.00014 -0.00044 -0.00519 -0.00564 -0.98635 D56 -3.06756 -0.00022 -0.00294 -0.00320 -0.00615 -3.07370 D57 -1.07128 0.00017 0.00401 -0.00663 -0.00262 -1.07390 D58 3.10887 0.00022 0.00529 -0.00766 -0.00238 3.10649 D59 1.02203 0.00013 0.00279 -0.00567 -0.00289 1.01914 D60 -3.12157 -0.00007 -0.00018 -0.00405 -0.00423 -3.12580 D61 1.05858 -0.00003 0.00110 -0.00509 -0.00398 1.05460 D62 -1.02826 -0.00011 -0.00140 -0.00310 -0.00449 -1.03275 D63 1.93157 -0.00016 -0.00370 0.00007 -0.00362 1.92795 D64 -1.22506 -0.00006 0.00446 -0.00486 -0.00040 -1.22546 D65 -2.16714 -0.00014 -0.00937 0.00393 -0.00544 -2.17258 D66 0.95941 -0.00004 -0.00120 -0.00101 -0.00221 0.95720 D67 -0.10266 0.00006 -0.00374 0.00060 -0.00315 -0.10581 D68 3.02389 0.00016 0.00442 -0.00434 0.00008 3.02397 D69 -0.00236 -0.00022 0.00079 -0.00208 -0.00130 -0.00366 D70 3.12904 0.00008 0.00470 -0.00299 0.00169 3.13074 D71 -3.13179 -0.00047 -0.00762 0.00173 -0.00588 -3.13767 D72 -0.00038 -0.00017 -0.00372 0.00082 -0.00289 -0.00328 D73 -3.13136 -0.00007 -0.00463 0.00347 -0.00117 -3.13253 D74 0.01812 -0.00017 -0.00556 0.00367 -0.00190 0.01622 D75 -0.00166 0.00019 0.00360 -0.00028 0.00333 0.00167 D76 -3.13537 0.00009 0.00267 -0.00007 0.00260 -3.13277 D77 3.13343 0.00034 0.00505 -0.00150 0.00355 3.13697 D78 -0.00535 0.00026 0.00401 -0.00136 0.00265 -0.00270 D79 0.00181 0.00003 0.00123 -0.00061 0.00061 0.00242 D80 -3.13697 -0.00004 0.00019 -0.00047 -0.00028 -3.13725 D81 0.00217 -0.00008 -0.00108 -0.00043 -0.00151 0.00065 D82 -3.13938 -0.00008 -0.00175 0.00075 -0.00100 -3.14038 D83 3.13574 0.00002 -0.00017 -0.00060 -0.00078 3.13497 D84 -0.00580 0.00003 -0.00084 0.00058 -0.00026 -0.00606 D85 0.00110 0.00009 0.00107 0.00205 0.00313 0.00423 D86 -3.12692 0.00009 0.00153 0.00113 0.00266 -3.12426 D87 3.13154 -0.00000 -0.00076 0.00086 0.00011 3.13164 D88 0.00352 0.00000 -0.00030 -0.00007 -0.00036 0.00316 D89 -2.93816 -0.00002 -0.00295 0.00269 -0.00025 -2.93842 D90 0.20584 -0.00004 -0.00279 0.00153 -0.00126 0.20458 D91 0.21500 0.00007 -0.00107 0.00394 0.00287 0.21787 D92 -2.92418 0.00004 -0.00091 0.00278 0.00187 -2.92232 D93 -3.14066 -0.00004 -0.00076 -0.00002 -0.00078 -3.14144 D94 -0.00127 0.00009 0.00156 -0.00016 0.00141 0.00013 D95 -0.00191 0.00004 0.00030 -0.00017 0.00013 -0.00178 D96 3.13748 0.00016 0.00262 -0.00031 0.00231 3.13979 D97 3.13874 0.00006 0.00071 0.00052 0.00123 3.13997 D98 -0.00063 -0.00006 -0.00163 0.00066 -0.00097 -0.00160 D99 -0.00290 0.00006 0.00137 -0.00064 0.00073 -0.00218 D100 3.14091 -0.00007 -0.00097 -0.00050 -0.00148 3.13944 D101 -3.13073 -0.00001 0.00103 -0.00167 -0.00065 -3.13138 D102 0.02260 0.00002 0.00260 -0.00264 -0.00004 0.02256 D103 0.00847 0.00002 0.00086 -0.00052 0.00034 0.00881 D104 -3.12139 0.00005 0.00244 -0.00148 0.00096 -3.12043 D105 3.13299 0.00001 -0.00142 0.00197 0.00055 3.13354 D106 -0.00538 -0.00002 -0.00282 0.00292 0.00010 -0.00529 D107 -0.00625 -0.00002 -0.00127 0.00084 -0.00043 -0.00668 D108 3.13856 -0.00004 -0.00267 0.00179 -0.00088 3.13768 D109 -0.00490 -0.00000 0.00020 -0.00034 -0.00014 -0.00504 D110 -3.14060 0.00002 0.00054 -0.00017 0.00037 -3.14023 D111 3.12515 -0.00003 -0.00136 0.00062 -0.00074 3.12441 D112 -0.01055 -0.00001 -0.00103 0.00079 -0.00024 -0.01079 D113 0.00052 0.00001 0.00061 -0.00030 0.00031 0.00083 D114 -3.13838 -0.00001 -0.00006 -0.00030 -0.00035 -3.13873 D115 3.13885 0.00004 0.00201 -0.00124 0.00077 3.13962 D116 -0.00004 0.00001 0.00135 -0.00125 0.00010 0.00006 D117 -0.00097 -0.00000 -0.00087 0.00089 0.00001 -0.00096 D118 -3.14070 0.00003 -0.00018 0.00094 0.00076 -3.13994 D119 3.13474 -0.00002 -0.00119 0.00070 -0.00049 3.13425 D120 -0.00499 0.00001 -0.00050 0.00075 0.00025 -0.00474 D121 0.00315 -0.00000 0.00047 -0.00057 -0.00010 0.00305 D122 -3.14031 -0.00003 -0.00023 -0.00062 -0.00084 -3.14115 D123 -3.14114 0.00002 0.00114 -0.00057 0.00057 -3.14057 D124 -0.00141 -0.00000 0.00044 -0.00062 -0.00018 -0.00158 Item Value Threshold Converged? Maximum Force 0.001834 0.000002 NO RMS Force 0.000404 0.000001 NO Maximum Displacement 0.117705 0.000006 NO RMS Displacement 0.031098 0.000004 NO Predicted change in Energy=-9.505638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758041 -1.701315 2.589083 2 9 0 -3.542746 -0.996632 1.769613 3 9 0 -7.002081 -0.945852 -1.376467 4 8 0 -0.821475 0.231905 -1.280415 5 7 0 -2.114852 2.015817 0.696894 6 7 0 1.556326 -1.051445 0.244764 7 7 0 -1.853210 2.725908 -0.425217 8 7 0 -3.663510 3.560323 0.629533 9 7 0 8.640527 0.986536 -1.656330 10 6 0 -1.514414 -0.224022 -0.144520 11 6 0 -0.877663 -1.582776 0.276904 12 6 0 -1.356958 0.816239 0.992415 13 6 0 -3.002076 -0.431723 -0.468018 14 6 0 -0.812412 -2.561595 -0.900215 15 6 0 0.488544 -1.408088 0.889515 16 6 0 -3.942027 -0.802730 0.492078 17 6 0 -3.482022 -0.243439 -1.764500 18 6 0 2.657661 -0.982890 1.072877 19 6 0 -5.287154 -0.981954 0.220894 20 6 0 -4.823360 -0.412400 -2.089933 21 6 0 -3.200909 2.517982 1.301489 22 6 0 2.412477 -1.298673 2.380572 23 6 0 -5.703664 -0.779232 -1.085390 24 6 0 3.954573 -0.572826 0.500141 25 6 0 -2.807957 3.640042 -0.419077 26 6 0 5.148785 -0.712488 1.218746 27 6 0 3.997216 -0.029652 -0.790134 28 6 0 6.356206 -0.311177 0.670406 29 6 0 5.199067 0.373076 -1.350299 30 6 0 6.383966 0.234520 -0.618667 31 6 0 7.632082 0.649905 -1.192133 32 1 0 -1.530050 -2.001953 1.047378 33 1 0 -0.302433 1.083196 1.084068 34 1 0 -1.713063 0.427478 1.945159 35 1 0 -0.153956 -2.175457 -1.679213 36 1 0 -1.807155 -2.717697 -1.323934 37 1 0 -0.426867 -3.525851 -0.561153 38 1 0 -1.012497 1.180341 -1.377700 39 1 0 -2.773563 0.037128 -2.533955 40 1 0 -5.980105 -1.266988 1.002139 41 1 0 -5.182922 -0.264147 -3.100878 42 1 0 -3.603748 2.103982 2.214348 43 1 0 3.095027 -1.306210 3.217430 44 1 0 -2.882502 4.387550 -1.195544 45 1 0 5.144918 -1.148115 2.211476 46 1 0 3.074453 0.075250 -1.347869 47 1 0 7.275818 -0.424045 1.232996 48 1 0 5.223265 0.795011 -2.348583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434510 0.000000 3 F 8.747332 4.676259 0.000000 4 O 4.604913 4.268171 6.292553 0.000000 5 N 5.064678 3.502064 6.079089 2.960560 0.000000 6 N 2.560355 5.322471 8.711250 3.102756 4.805213 7 N 5.958602 4.639948 6.395121 2.831234 1.353448 8 N 7.146663 4.698958 5.956150 4.775293 2.188236 9 N 9.347816 12.810237 15.763998 9.499488 11.057815 10 C 3.849549 2.893952 5.670381 1.406517 2.466857 11 C 2.834740 3.110371 6.375563 2.391959 3.828433 12 C 3.655222 2.944181 6.370556 2.407061 1.449388 13 C 5.009611 2.370324 4.133963 2.419795 2.852129 14 C 3.921939 4.126962 6.414783 2.819269 5.019942 15 C 1.745606 4.146705 7.839503 3.018994 4.305567 16 C 5.224512 1.352449 3.588298 3.734976 3.365223 17 C 6.249577 3.613992 3.610370 2.745687 3.609966 18 C 2.534477 6.239445 9.965505 4.372425 5.648937 19 C 6.532242 2.332747 2.343894 4.865148 4.390524 20 C 7.396387 4.108211 2.353812 4.133465 4.582430 21 C 5.927365 3.562092 5.798146 4.189758 1.340605 22 C 1.715447 5.994096 10.142669 5.118979 5.858099 23 C 7.490368 3.587182 1.341036 4.989608 4.885530 24 C 3.981832 7.615837 11.122459 5.160292 6.601342 25 C 7.091930 5.179674 6.287901 4.037748 2.088993 26 C 4.704703 8.713604 12.427113 6.540771 7.776657 27 C 4.970495 8.021120 11.052951 4.850626 6.614573 28 C 6.078918 9.983353 13.529092 7.457865 8.784898 29 C 6.288445 9.382390 12.272256 6.022602 7.770651 30 C 6.759301 10.283930 13.459339 7.235766 8.782576 31 C 8.190132 11.677320 14.722063 8.464346 10.021820 32 H 2.775356 2.362887 6.077293 3.303153 4.075207 33 H 3.338140 3.910918 7.420010 2.566103 2.074740 34 H 3.324568 2.325219 6.394760 3.352238 2.059713 35 H 4.390319 4.976738 6.964223 2.529825 5.201709 36 H 4.788003 3.942636 5.489030 3.110243 5.156024 37 H 3.828437 4.640918 7.110173 3.846268 5.928074 38 H 5.212880 4.587696 6.355770 0.972360 2.493421 39 H 6.460645 4.492326 4.492927 2.328078 3.845451 40 H 6.936112 2.569597 2.608703 5.836796 5.080370 41 H 8.350817 5.191184 2.597624 4.752091 5.388354 42 H 5.800510 3.132940 5.808968 4.843457 2.127733 43 H 2.452026 6.800886 11.098890 6.159172 6.673216 44 H 8.040599 6.182030 6.741576 4.639441 3.129812 45 H 4.437714 8.700212 12.667432 7.049511 8.062797 46 H 4.901177 7.392899 10.128179 3.899661 5.905570 47 H 6.778776 10.846987 14.523773 8.503744 9.717254 48 H 7.109882 9.849491 12.386876 6.164167 8.038238 6 7 8 9 10 6 N 0.000000 7 N 5.132466 0.000000 8 N 6.975897 2.255201 0.000000 9 N 7.612715 10.707921 12.776497 0.000000 10 C 3.203999 2.982560 4.420299 10.337981 0.000000 11 C 2.491515 4.473189 5.859757 10.046626 1.558609 12 C 3.540402 2.429564 3.603035 10.343817 1.549050 13 C 4.655227 3.360411 4.192678 11.788712 1.536531 14 C 3.033555 5.409859 6.924361 10.125167 2.555020 15 C 1.297327 4.929732 6.480143 8.869633 2.546189 16 C 5.509529 4.201889 4.374094 12.889445 2.575551 17 C 5.484064 3.641940 4.498104 12.185267 2.548763 18 C 1.379641 6.028883 7.797086 6.864539 4.411819 19 C 6.843875 5.094867 4.841022 14.190815 3.865431 20 C 6.823459 4.630556 4.952099 13.543312 3.843078 21 C 6.040592 2.200236 1.323631 12.300960 3.528993 22 C 2.314258 6.501215 7.974560 7.765781 4.790766 23 C 7.385855 5.248602 5.092635 14.463738 4.329354 24 C 2.458838 6.743017 8.668037 5.388890 5.517887 25 C 6.441871 1.321825 1.355695 11.816923 4.084070 26 C 3.737551 7.972021 9.811250 4.831668 6.818747 27 C 2.841306 6.477172 8.578466 4.831488 5.552716 28 C 4.875245 8.821495 10.741735 3.509400 7.913176 29 C 4.224103 7.491742 9.624112 3.509080 6.846988 30 C 5.070042 8.607875 10.656957 2.595061 7.925874 31 C 6.471018 9.740057 11.805905 1.160069 9.247682 32 H 3.327668 4.962423 5.972032 10.939916 2.140538 33 H 2.952306 2.716865 4.199952 9.353912 2.164982 34 H 3.970826 3.304709 3.917886 10.976342 2.197879 35 H 2.808942 5.336979 7.109603 9.345676 2.830941 36 H 4.068196 5.517486 6.831957 11.089901 2.774010 37 H 3.271887 6.413846 7.880828 10.187183 3.501201 38 H 3.769895 2.000699 4.089153 9.658989 1.935172 39 H 5.258727 3.538836 4.817942 11.487082 2.713495 40 H 7.577458 5.917079 5.367344 15.030260 4.727050 41 H 7.565093 5.214074 5.554381 13.954880 4.711647 42 H 6.361002 3.227767 2.153170 12.890039 3.917803 43 H 3.356971 7.349280 8.721134 7.730640 5.806960 44 H 7.166613 2.100928 2.150624 12.023286 4.923709 45 H 4.093323 8.422233 10.112385 5.633466 7.123999 46 H 2.471969 5.670903 7.839388 5.648607 4.753453 47 H 5.838049 9.798522 11.657969 3.492903 8.899760 48 H 4.856057 7.583152 9.771944 3.491930 7.161888 11 12 13 14 15 11 C 0.000000 12 C 2.548912 0.000000 13 C 2.528430 2.529167 0.000000 14 C 1.532304 3.910031 3.085089 0.000000 15 C 1.507425 2.892075 3.870479 2.495235 0.000000 16 C 3.169400 3.090951 1.393893 3.850529 4.489362 17 C 3.569851 3.638597 1.395229 3.639732 4.915851 18 C 3.673140 4.400058 5.891584 4.292646 2.217991 19 C 4.450588 4.390351 2.449273 4.876010 5.829866 20 C 4.747655 4.798580 2.438865 4.703422 6.171291 21 C 4.823221 2.528163 3.445497 6.029471 5.403315 22 C 3.915502 4.539656 6.179276 4.770581 2.436543 23 C 5.078564 5.075101 2.792936 5.209170 6.529866 24 C 4.941694 5.512187 7.025112 5.351668 3.586452 25 C 5.611439 3.474417 4.076684 6.532534 6.169518 26 C 6.161375 6.686772 8.328296 6.591287 4.723356 27 C 5.226395 5.706153 7.018226 5.436486 4.126995 28 C 7.355315 7.801772 9.428041 7.675957 5.973330 29 C 6.587852 6.976114 8.287633 6.704681 5.511655 30 C 7.538957 7.928171 9.410863 7.725632 6.303077 31 C 8.919568 9.252176 10.713523 9.039272 7.720022 32 H 1.093137 2.824038 2.632281 2.149726 2.110052 33 H 2.844259 1.091645 3.462950 4.181144 2.621068 34 H 2.742642 1.088883 2.867612 4.223965 3.054629 35 H 2.168275 4.187488 3.552377 1.090645 2.756814 36 H 2.171333 4.249336 2.717739 1.092437 3.447415 37 H 2.163584 4.704507 4.026661 1.092426 2.725314 38 H 3.223463 2.422534 2.717480 3.777581 3.754112 39 H 3.757586 3.879312 2.130759 3.642607 4.944708 40 H 5.163390 5.070839 3.424571 5.656855 6.471168 41 H 5.628805 5.706161 3.422883 5.405788 7.028326 42 H 4.977691 2.863471 3.739906 6.265753 5.553078 43 H 4.950298 5.410699 7.177877 5.813698 3.496187 44 H 6.467787 4.457433 4.875345 7.256935 7.021456 45 H 6.340582 6.900666 8.606184 6.868066 4.847369 46 H 4.583466 5.065906 6.160793 4.718164 3.727346 47 H 8.290719 8.724735 10.417706 8.633607 6.866834 48 H 7.054671 7.379841 8.526291 7.056485 6.144633 16 17 18 19 20 16 C 0.000000 17 C 2.369927 0.000000 18 C 6.627644 6.803911 0.000000 19 C 1.383846 2.783109 7.990367 0.000000 20 C 2.756064 1.390555 8.142144 2.424752 0.000000 21 C 3.497360 4.135789 6.828705 4.215406 4.766679 22 C 6.647713 7.282874 1.367442 8.003052 8.551505 23 C 2.364809 2.384105 8.637786 1.385985 1.385138 24 C 7.899950 7.780748 1.475859 9.254993 9.153488 25 C 4.674884 4.164847 7.312347 5.283827 4.824510 26 C 9.120254 9.143882 2.509998 10.486999 10.510998 27 C 8.079188 7.545468 2.484729 9.387682 8.924042 28 C 10.311499 10.135288 3.780530 11.671325 11.515746 29 C 9.398748 8.712804 3.764195 10.689508 10.080331 30 C 10.437230 9.943797 4.269515 11.764341 11.321983 31 C 11.785869 11.164630 5.704485 13.098331 12.532860 32 H 2.750295 3.848275 4.309997 3.979862 4.818225 33 H 4.141716 4.470356 3.609847 5.464189 5.722751 34 H 2.931405 4.164242 4.674745 4.211142 5.163460 35 H 4.576938 3.849154 4.111132 5.602194 5.008033 36 H 3.394507 3.020137 5.356197 4.184459 3.872808 37 H 4.569576 4.642869 4.318683 5.541245 5.599990 38 H 4.001348 2.876685 4.914770 5.050121 4.191274 39 H 3.350753 1.082909 6.599081 3.865988 2.144970 40 H 2.151618 3.865535 8.642726 1.082482 3.410174 41 H 3.839170 2.163192 8.911317 3.400041 1.083177 42 H 3.395529 4.621302 7.073682 4.041127 5.132881 43 H 7.563145 8.319055 2.212450 8.907600 9.574334 44 H 5.559646 4.704168 8.042435 6.051464 5.254177 45 H 9.254631 9.542060 2.740466 10.621589 10.881635 46 H 7.306658 6.577424 2.674582 8.572933 7.947573 47 H 11.248662 11.169096 4.654602 12.616017 12.547195 48 H 9.727523 8.786441 4.631376 10.964886 10.122224 21 22 23 24 25 21 C 0.000000 22 C 6.873237 0.000000 23 C 4.778345 8.840501 0.000000 24 C 7.835572 2.537900 9.789691 0.000000 25 C 2.091358 7.712449 5.325323 8.020289 0.000000 26 C 8.953221 3.029988 11.094554 1.400728 9.216112 27 C 7.916964 3.764995 9.734275 1.400595 7.740459 28 C 9.987034 4.410533 12.195997 2.421836 10.038973 29 C 9.065991 4.947648 10.966655 2.422317 8.697854 30 C 10.038477 5.207575 12.139041 2.793830 9.804533 31 C 11.272159 6.618568 13.412529 4.228821 10.887284 32 H 4.825573 4.220845 4.843841 5.694117 5.967885 33 H 3.241457 3.837312 6.111340 4.604942 3.882597 34 H 2.645412 4.493247 5.154151 5.933868 4.136299 35 H 6.340100 4.882334 5.753375 4.919149 6.515496 36 H 6.020609 5.791571 4.358593 6.412896 6.499325 37 H 6.905987 4.655743 5.971877 5.389223 7.552469 38 H 3.708973 5.656905 5.092388 5.592108 3.192611 39 H 4.587797 7.268559 3.369016 7.405782 4.177903 40 H 4.705266 8.505088 2.161505 9.971544 6.013428 41 H 5.572203 9.423727 2.144452 9.826314 5.298604 42 H 1.080272 6.913802 4.859098 8.199514 3.150824 43 H 7.611445 1.079937 9.808615 2.942845 8.516738 44 H 3.135577 8.553277 5.887845 8.615467 1.080382 45 H 9.160850 2.741805 11.344476 2.162532 9.648548 46 H 7.236450 4.028293 8.823512 2.147033 6.940688 47 H 10.882188 5.072868 13.189693 3.404391 10.996757 48 H 9.341218 5.886336 11.111780 3.405258 8.736001 26 27 28 29 30 26 C 0.000000 27 C 2.414120 0.000000 28 C 1.385494 2.788775 0.000000 29 C 2.789439 1.385792 2.427019 0.000000 30 C 2.408025 2.407440 1.400095 1.399454 0.000000 31 C 3.719573 3.719631 2.453690 2.453816 1.434992 32 H 6.804331 6.149561 8.074272 7.527990 8.391018 33 H 5.740940 4.820586 6.815634 6.057798 6.951798 34 H 6.993722 6.348076 8.202664 7.657711 8.495429 35 H 6.217516 4.756802 7.167877 5.937849 7.048203 36 H 7.672756 6.418820 8.741235 7.657723 8.735414 37 H 6.493916 5.643434 7.606638 6.890248 7.780176 38 H 6.948793 5.187151 7.792121 6.263861 7.495223 39 H 8.798198 6.992054 9.682041 8.067015 9.357758 40 H 11.144800 10.212256 12.377729 11.541128 12.559928 41 H 11.207334 9.469396 12.139863 10.547809 11.840732 42 H 9.248273 8.447127 10.364238 9.653615 10.548711 43 H 2.926630 4.301641 4.255903 5.301994 5.282671 44 H 9.815332 8.185752 10.531549 9.025060 10.170933 45 H 1.084112 3.402623 2.131332 3.873396 3.384764 46 H 3.392771 1.083311 3.872035 2.145387 3.392635 47 H 2.146549 3.872704 1.083943 3.409063 2.158185 48 H 3.873492 2.147564 3.409033 1.084060 2.157310 31 32 33 34 35 31 C 0.000000 32 H 9.797573 0.000000 33 H 8.265916 3.320623 0.000000 34 H 9.860213 2.596467 1.778010 0.000000 35 H 8.297126 3.059091 4.275113 4.726749 0.000000 36 H 10.022839 2.492428 4.744413 4.537395 1.775757 37 H 9.098447 2.475207 4.895463 4.854350 1.774289 38 H 8.662825 4.034336 2.563968 3.478360 3.476979 39 H 10.509683 4.304663 4.504535 4.619469 3.533901 40 H 13.920522 4.510566 6.145407 4.687019 6.477575 41 H 12.988577 5.794089 6.568735 6.162853 5.564597 42 H 11.830568 4.745602 3.635686 2.541224 6.736058 43 H 6.622349 5.156019 4.669394 5.267075 5.940421 44 H 11.159143 6.905474 4.772016 5.187848 7.124041 45 H 4.582948 6.829302 5.993616 7.041685 6.653643 46 H 4.596353 5.590478 4.281780 5.821375 3.949443 47 H 2.676106 8.948048 7.728121 9.057165 8.170064 48 H 2.675973 8.059952 6.511489 8.166024 6.179502 36 37 38 39 40 36 H 0.000000 37 H 1.772044 0.000000 38 H 3.978577 4.812271 0.000000 39 H 3.160247 4.700398 2.396918 0.000000 40 H 4.992863 6.195546 6.027452 4.948392 0.000000 41 H 4.535774 6.301505 4.737967 2.493427 4.298364 42 H 6.244660 7.034983 4.524434 5.244756 4.298832 43 H 6.829911 5.622121 6.646046 8.326064 9.341685 44 H 7.187307 8.309904 3.717026 4.552952 6.811663 45 H 7.955755 6.662274 7.497843 9.307323 11.191191 46 H 5.624165 5.083905 4.233826 5.967206 9.450353 47 H 9.710774 8.495383 8.836626 10.742097 13.284703 48 H 7.925644 7.334081 6.322643 8.034800 11.874118 41 42 43 44 45 41 H 0.000000 42 H 6.029382 0.000000 43 H 10.465723 7.583480 0.000000 44 H 5.528156 4.166803 9.360775 0.000000 45 H 11.647609 9.333558 2.288884 10.329126 0.000000 46 H 8.448224 7.836040 4.769781 7.355573 4.295623 47 H 13.191976 11.212445 4.711179 11.499596 2.454065 48 H 10.486968 10.022470 6.318626 8.940877 4.957420 46 47 48 46 H 0.000000 47 H 4.955968 0.000000 48 H 2.477272 4.304275 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2846155 0.0626584 0.0596250 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2055401976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.1633894914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.002054 -0.003626 0.002761 Rot= 1.000000 0.000021 -0.000003 -0.000069 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 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3354 2479. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2802 2462. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99436850 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 -0.000202357 -0.000025130 -0.000048468 2 9 0.000235216 0.000040053 0.000073298 3 9 0.000185858 0.000017570 0.000076244 4 8 -0.000043350 0.000168071 0.000105567 5 7 0.000034275 -0.000141012 -0.000130866 6 7 0.000091767 -0.000088558 0.000276011 7 7 0.000205339 -0.000053948 0.000157428 8 7 0.000165709 -0.000267490 -0.000056005 9 7 -0.000295277 -0.000115640 0.000177952 10 6 0.000108721 -0.000154408 -0.000029341 11 6 0.000042362 0.000140323 -0.000274233 12 6 -0.000271096 0.000231430 -0.000205387 13 6 0.000057313 -0.000010229 -0.000222198 14 6 0.000018713 0.000096459 -0.000015349 15 6 0.000360577 -0.000185599 -0.000038042 16 6 0.000054438 0.000023300 -0.000010146 17 6 0.000120505 -0.000071667 0.000191662 18 6 -0.000148447 0.000215850 -0.000242195 19 6 0.000010645 0.000025893 -0.000142384 20 6 -0.000060617 -0.000069674 0.000135080 21 6 0.000136501 0.000613119 -0.000191543 22 6 0.000075551 -0.000081589 0.000068586 23 6 -0.000233422 0.000013020 -0.000156056 24 6 0.000093118 0.000023923 -0.000126527 25 6 -0.000332859 -0.000147006 0.000278072 26 6 -0.000140571 0.000124454 -0.000308283 27 6 -0.000134365 -0.000109010 0.000298365 28 6 -0.000299057 0.000067619 -0.000263510 29 6 0.000175762 -0.000138605 0.000421062 30 6 0.000069629 -0.000020402 0.000065900 31 6 0.000518195 0.000203734 -0.000303831 32 1 -0.000069718 -0.000106415 0.000153206 33 1 0.000014256 -0.000096615 -0.000048584 34 1 -0.000185941 -0.000100909 0.000103221 35 1 -0.000040599 0.000059093 0.000155882 36 1 -0.000154607 0.000064053 -0.000027638 37 1 0.000008311 -0.000048921 0.000021438 38 1 -0.000086050 -0.000042484 -0.000014158 39 1 0.000152043 -0.000020997 0.000032554 40 1 0.000015489 0.000009894 -0.000046213 41 1 -0.000019203 0.000001039 0.000072304 42 1 -0.000116804 0.000024264 0.000010439 43 1 -0.000016084 0.000028489 -0.000065678 44 1 -0.000022253 0.000024493 0.000045740 45 1 -0.000053786 -0.000088798 0.000079187 46 1 -0.000191501 -0.000085198 0.000044574 47 1 0.000076386 0.000048409 -0.000101669 48 1 0.000091286 0.000005752 0.000024536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613119 RMS 0.000156504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496856 RMS 0.000129971 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= -8.51D-05 DEPred=-9.51D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.5227D-01 3.2643D-01 Trust test= 8.96D-01 RLast= 1.09D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00328 0.00390 0.00687 0.00748 Eigenvalues --- 0.01012 0.01089 0.01246 0.01448 0.01610 Eigenvalues --- 0.01611 0.01684 0.01706 0.01735 0.01791 Eigenvalues --- 0.02000 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02331 0.02416 0.02486 Eigenvalues --- 0.02537 0.02565 0.02586 0.03793 0.04598 Eigenvalues --- 0.04824 0.05167 0.05401 0.05606 0.05677 Eigenvalues --- 0.05864 0.06700 0.07061 0.09230 0.12633 Eigenvalues --- 0.14736 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16089 0.16955 Eigenvalues --- 0.17267 0.18584 0.19986 0.21862 0.22006 Eigenvalues --- 0.22340 0.22565 0.23262 0.23627 0.23897 Eigenvalues --- 0.23969 0.24186 0.24645 0.24831 0.24890 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25191 Eigenvalues --- 0.25751 0.26379 0.27895 0.28446 0.29219 Eigenvalues --- 0.29629 0.30329 0.32026 0.32858 0.34447 Eigenvalues --- 0.34512 0.34531 0.34599 0.34825 0.35102 Eigenvalues --- 0.35191 0.35403 0.35476 0.35492 0.35538 Eigenvalues --- 0.35624 0.35634 0.35716 0.35932 0.36008 Eigenvalues --- 0.36037 0.38328 0.40150 0.41944 0.42537 Eigenvalues --- 0.43074 0.43234 0.44669 0.45797 0.46016 Eigenvalues --- 0.46713 0.46823 0.47313 0.47514 0.47696 Eigenvalues --- 0.47818 0.48077 0.48236 0.49532 0.51692 Eigenvalues --- 0.52954 0.53072 0.54862 0.56442 0.59101 Eigenvalues --- 0.61288 0.65083 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.68124569D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14305 0.25938 0.29889 0.29868 Iteration 1 RMS(Cart)= 0.01573437 RMS(Int)= 0.00005752 Iteration 2 RMS(Cart)= 0.00012377 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29872 -0.00008 0.00244 -0.00246 -0.00002 3.29870 R2 3.24172 0.00018 0.00201 -0.00160 0.00041 3.24214 R3 2.55576 0.00013 0.00204 -0.00176 0.00028 2.55603 R4 2.53419 -0.00020 -0.00287 0.00252 -0.00036 2.53383 R5 2.65793 -0.00010 -0.00216 0.00172 -0.00044 2.65749 R6 1.83749 -0.00002 -0.00018 0.00014 -0.00003 1.83746 R7 2.55765 -0.00018 0.00004 -0.00043 -0.00039 2.55725 R8 2.73895 -0.00001 -0.00165 0.00156 -0.00009 2.73886 R9 2.53338 0.00012 0.00161 -0.00126 0.00035 2.53373 R10 2.45159 -0.00027 -0.00218 0.00178 -0.00040 2.45120 R11 2.60714 -0.00039 -0.00071 0.00008 -0.00063 2.60651 R12 2.49789 0.00011 0.00023 -0.00004 0.00019 2.49808 R13 2.50130 -0.00040 -0.00235 0.00163 -0.00072 2.50058 R14 2.56189 -0.00035 -0.00080 0.00030 -0.00051 2.56139 R15 2.19221 -0.00036 -0.00050 0.00030 -0.00020 2.19201 R16 2.94534 -0.00004 0.00229 -0.00276 -0.00047 2.94487 R17 2.92728 -0.00003 0.00025 -0.00040 -0.00015 2.92713 R18 2.90362 -0.00050 -0.00069 -0.00013 -0.00082 2.90281 R19 2.89563 -0.00023 -0.00012 -0.00032 -0.00044 2.89519 R20 2.84862 0.00003 -0.00021 0.00006 -0.00014 2.84848 R21 2.06573 0.00019 0.00093 -0.00050 0.00044 2.06617 R22 2.06291 -0.00001 0.00014 -0.00011 0.00003 2.06294 R23 2.05769 0.00019 0.00024 0.00004 0.00028 2.05797 R24 2.63408 -0.00028 -0.00103 0.00075 -0.00029 2.63379 R25 2.63660 -0.00037 -0.00018 -0.00033 -0.00051 2.63609 R26 2.06102 -0.00012 -0.00040 0.00025 -0.00015 2.06087 R27 2.06441 0.00014 0.00021 -0.00001 0.00020 2.06461 R28 2.06439 0.00005 0.00008 0.00002 0.00011 2.06449 R29 2.61509 0.00003 -0.00044 0.00048 0.00004 2.61513 R30 2.62777 0.00008 -0.00050 0.00056 0.00006 2.62783 R31 2.04640 0.00007 0.00019 -0.00006 0.00013 2.04653 R32 2.58409 0.00007 -0.00028 0.00041 0.00012 2.58421 R33 2.78897 -0.00011 0.00001 -0.00025 -0.00025 2.78872 R34 2.61913 -0.00003 0.00052 -0.00058 -0.00006 2.61907 R35 2.04560 -0.00005 -0.00004 -0.00005 -0.00009 2.04551 R36 2.61753 -0.00008 0.00036 -0.00048 -0.00012 2.61741 R37 2.04691 -0.00006 0.00004 -0.00016 -0.00012 2.04679 R38 2.04142 0.00004 0.00029 -0.00025 0.00004 2.04146 R39 2.04079 -0.00006 -0.00008 -0.00004 -0.00012 2.04066 R40 2.64699 -0.00026 -0.00101 0.00061 -0.00040 2.64659 R41 2.64674 -0.00046 -0.00020 -0.00053 -0.00073 2.64601 R42 2.04163 -0.00001 0.00001 -0.00009 -0.00008 2.04154 R43 2.61820 0.00009 -0.00021 0.00035 0.00014 2.61834 R44 2.04867 0.00011 0.00058 -0.00037 0.00021 2.04888 R45 2.61877 0.00021 -0.00016 0.00045 0.00029 2.61906 R46 2.04716 0.00013 0.00023 0.00004 0.00027 2.04743 R47 2.64580 -0.00031 -0.00043 -0.00007 -0.00049 2.64530 R48 2.04836 0.00001 0.00022 -0.00021 0.00002 2.04837 R49 2.64458 -0.00020 -0.00045 0.00015 -0.00031 2.64428 R50 2.04858 -0.00002 0.00026 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3.14023 D116 0.00006 0.00001 0.00098 -0.00065 0.00033 0.00038 D117 -0.00096 -0.00001 -0.00070 0.00052 -0.00019 -0.00114 D118 -3.13994 0.00000 -0.00082 0.00096 0.00014 -3.13980 D119 3.13425 -0.00001 -0.00050 0.00014 -0.00036 3.13388 D120 -0.00474 -0.00000 -0.00062 0.00058 -0.00003 -0.00477 D121 0.00305 0.00000 0.00046 -0.00038 0.00008 0.00313 D122 -3.14115 -0.00001 0.00057 -0.00082 -0.00025 -3.14140 D123 -3.14057 0.00001 0.00040 -0.00003 0.00037 -3.14020 D124 -0.00158 0.00000 0.00051 -0.00047 0.00004 -0.00155 Item Value Threshold Converged? Maximum Force 0.000497 0.000002 NO RMS Force 0.000130 0.000001 NO Maximum Displacement 0.090142 0.000006 NO RMS Displacement 0.015756 0.000004 NO Predicted change in Energy=-1.733627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761840 -1.707073 2.595595 2 9 0 -3.556770 -0.993838 1.769483 3 9 0 -6.992280 -0.957286 -1.403232 4 8 0 -0.816760 0.237721 -1.260361 5 7 0 -2.112307 2.017890 0.706854 6 7 0 1.553486 -1.053165 0.250102 7 7 0 -1.828738 2.727415 -0.410024 8 7 0 -3.648152 3.574669 0.619765 9 7 0 8.627281 0.995214 -1.674958 10 6 0 -1.516006 -0.224518 -0.131192 11 6 0 -0.879918 -1.584058 0.287768 12 6 0 -1.368544 0.811628 1.010722 13 6 0 -3.000516 -0.434448 -0.465493 14 6 0 -0.818048 -2.560235 -0.891422 15 6 0 0.487949 -1.411642 0.897123 16 6 0 -3.947067 -0.804118 0.488395 17 6 0 -3.470222 -0.251447 -1.766184 18 6 0 2.656850 -0.984833 1.074971 19 6 0 -5.289816 -0.986011 0.207283 20 6 0 -4.808809 -0.423285 -2.101439 21 6 0 -3.202596 2.528697 1.296827 22 6 0 2.415590 -1.302865 2.382919 23 6 0 -5.696574 -0.787832 -1.102733 24 6 0 3.951074 -0.572587 0.498072 25 6 0 -2.777094 3.648323 -0.416100 26 6 0 5.148678 -0.712310 1.210577 27 6 0 3.987186 -0.027246 -0.791068 28 6 0 6.353159 -0.308559 0.657397 29 6 0 5.186273 0.377976 -1.355723 30 6 0 6.374896 0.239726 -0.630410 31 6 0 7.620150 0.657515 -1.208952 32 1 0 -1.531360 -2.004006 1.058951 33 1 0 -0.313380 1.069988 1.118429 34 1 0 -1.741896 0.422884 1.957015 35 1 0 -0.159898 -2.172702 -1.669875 36 1 0 -1.813799 -2.713154 -1.314211 37 1 0 -0.433634 -3.526061 -0.555378 38 1 0 -1.009875 1.186005 -1.354786 39 1 0 -2.755432 0.026941 -2.530653 40 1 0 -5.988460 -1.269697 0.983868 41 1 0 -5.160831 -0.278924 -3.115529 42 1 0 -3.622349 2.116689 2.202970 43 1 0 3.100489 -1.310590 3.217769 44 1 0 -2.834801 4.397531 -1.192301 45 1 0 5.149755 -1.150454 2.202325 46 1 0 3.061319 0.076807 -1.344072 47 1 0 7.275781 -0.421522 1.215035 48 1 0 5.205774 0.801666 -2.353344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454386 0.000000 3 F 8.756664 4.676556 0.000000 4 O 4.598108 4.266655 6.291701 0.000000 5 N 5.069853 3.505162 6.092476 2.952521 0.000000 6 N 2.560398 5.331675 8.704758 3.092888 4.803961 7 N 5.950590 4.645867 6.420720 2.818820 1.353239 8 N 7.158822 4.711843 5.984507 4.763074 2.188599 9 N 9.349072 12.816849 15.743468 9.483438 11.047971 10 C 3.849924 2.892946 5.669622 1.406283 2.467041 11 C 2.834884 3.115987 6.372855 2.391563 3.829941 12 C 3.659811 2.936624 6.370450 2.406585 1.449340 13 C 5.014495 2.370117 4.133629 2.419177 2.859594 14 C 3.922145 4.127301 6.399416 2.822176 5.018847 15 C 1.745595 4.158765 7.839126 3.012873 4.308042 16 C 5.237311 1.352595 3.588179 3.733952 3.373099 17 C 6.249345 3.613803 3.610378 2.745178 3.620738 18 C 2.534757 6.252320 9.962327 4.360549 5.647718 19 C 6.545723 2.333233 2.343708 4.864126 4.401085 20 C 7.398808 4.108183 2.353762 4.132892 4.595320 21 C 5.945191 3.571708 5.814129 4.180908 1.340791 22 C 1.715665 6.011730 10.147038 5.108325 5.859903 23 C 7.498916 3.587593 1.340846 4.988907 4.898331 24 C 3.982195 7.626380 11.113953 5.145963 6.596875 25 C 7.090460 5.189830 6.320906 4.023418 2.088368 26 C 4.706610 8.727913 12.421548 6.526449 7.773650 27 C 4.969323 8.025086 11.035778 4.834082 6.605314 28 C 6.080732 9.995651 13.519163 7.442040 8.779461 29 C 6.287762 9.385606 12.251626 6.005429 7.759692 30 C 6.760439 10.291704 13.442897 7.219194 8.773982 31 C 8.191598 11.684245 14.702667 8.447504 10.012076 32 H 2.776366 2.372253 6.081086 3.303816 4.078862 33 H 3.324181 3.899080 7.421341 2.569961 2.074620 34 H 3.348610 2.309987 6.384564 3.352860 2.060134 35 H 4.388696 4.975705 6.944766 2.531662 5.198250 36 H 4.788810 3.937406 5.468790 3.115229 5.153309 37 H 3.829687 4.644471 7.094596 3.848356 5.928454 38 H 5.207146 4.582515 6.354936 0.972343 2.481481 39 H 6.454179 4.491693 4.493402 2.327342 3.854730 40 H 6.953812 2.570292 2.608352 5.835696 5.090140 41 H 8.350723 5.191094 2.597372 4.751792 5.401802 42 H 5.830645 3.141272 5.814675 4.836994 2.127992 43 H 2.452260 6.820335 11.105965 6.147826 6.675082 44 H 8.034312 6.193567 6.782565 4.623975 3.129135 45 H 4.440528 8.718685 12.667532 7.036798 8.063026 46 H 4.898041 7.391861 10.106814 3.882318 5.894108 47 H 6.781594 10.861819 14.516195 8.488310 9.713144 48 H 7.108750 9.849047 12.360791 6.146834 8.024857 6 7 8 9 10 6 N 0.000000 7 N 5.115466 0.000000 8 N 6.972126 2.255787 0.000000 9 N 7.611852 10.673749 12.751690 0.000000 10 C 3.202159 2.981519 4.420838 10.332339 0.000000 11 C 2.490928 4.469449 5.863941 10.044490 1.558360 12 C 3.548839 2.429102 3.603312 10.351961 1.548971 13 C 4.651218 3.372465 4.203598 11.777624 1.536099 14 C 3.032905 5.404857 6.923166 10.122717 2.553560 15 C 1.297117 4.920108 6.484409 8.868895 2.546081 16 C 5.511342 4.214997 4.390944 12.885338 2.574856 17 C 5.472276 3.661593 4.512602 12.161911 2.548114 18 C 1.379308 6.008868 7.794186 6.865038 4.409721 19 C 6.843765 5.113674 4.864669 14.182865 3.864722 20 C 6.812143 4.654956 4.973501 13.517490 3.842386 21 C 6.045303 2.200072 1.323251 12.293457 3.530441 22 C 2.313975 6.485215 7.979225 7.767408 4.789680 23 C 7.379969 5.272283 5.118051 14.445744 4.328783 24 C 2.457819 6.717208 8.658105 5.389524 5.514172 25 C 6.426643 1.321926 1.355427 11.776395 4.082942 26 C 3.736857 7.946218 9.803646 4.831421 6.815885 27 C 2.838916 6.446575 8.559360 4.832925 5.546123 28 C 4.874134 8.792040 10.728798 3.508752 7.909026 29 C 4.221846 7.458190 9.600442 3.510474 6.839812 30 C 5.068813 8.575359 10.637024 2.595203 7.920295 31 C 6.469905 9.705888 11.782556 1.159964 9.241693 32 H 3.327853 4.963131 5.982918 10.939267 2.140854 33 H 2.957526 2.716531 4.200333 9.367178 2.164164 34 H 3.993972 3.304736 3.918648 11.001755 2.197900 35 H 2.806308 5.327607 7.102299 9.340784 2.828780 36 H 4.067093 5.515213 6.829483 11.085950 2.771556 37 H 3.273020 6.408854 7.882541 10.188011 3.500236 38 H 3.763026 1.984706 4.070022 9.644360 1.934664 39 H 5.240803 3.556457 4.827883 11.455826 2.712347 40 H 7.580649 5.934908 5.392356 15.027277 4.726373 41 H 7.550429 5.240294 5.575912 13.921592 4.711049 42 H 6.375809 3.227657 2.152420 12.897654 3.919980 43 H 3.356566 7.332370 8.726944 7.733106 5.805784 44 H 7.144766 2.100811 2.149936 11.966121 4.922247 45 H 4.093139 8.400095 10.111106 5.632975 7.122853 46 H 2.468155 5.640108 7.817205 5.650920 4.744868 47 H 5.837356 9.769794 11.647154 3.490810 8.896440 48 H 4.853611 7.547805 9.742738 3.493477 7.153554 11 12 13 14 15 11 C 0.000000 12 C 2.549653 0.000000 13 C 2.527042 2.528883 0.000000 14 C 1.532070 3.910327 3.076289 0.000000 15 C 1.507349 2.898690 3.870532 2.494752 0.000000 16 C 3.171113 3.087433 1.393742 3.844295 4.495054 17 C 3.564301 3.641206 1.394958 3.623498 4.909824 18 C 3.672532 4.408537 5.889121 4.292262 2.217641 19 C 4.450992 4.387868 2.449028 4.866420 5.834347 20 C 4.742561 4.800622 2.438517 4.685816 6.166349 21 C 4.829884 2.528622 3.453525 6.030898 5.413516 22 C 3.915240 4.546832 6.180761 4.770609 2.436231 23 C 5.076184 5.075116 2.792791 5.194813 6.529693 24 C 4.940222 5.520616 7.019413 5.350324 3.585595 25 C 5.610037 3.473712 4.089178 6.527633 6.163466 26 C 6.160803 6.696007 8.324409 6.590527 4.723316 27 C 5.222668 5.712618 7.007125 5.432898 4.124464 28 C 7.353974 7.810529 9.421676 7.674314 5.972851 29 C 6.584020 6.982388 8.275027 6.700786 5.509292 30 C 7.536682 7.936073 9.401068 7.723106 6.302105 31 C 8.917173 9.259985 10.702508 9.036478 7.719149 32 H 1.093369 2.820750 2.635500 2.149921 2.110614 33 H 2.838120 1.091660 3.463068 4.180037 2.617172 34 H 2.749037 1.089029 2.861414 4.226829 3.075884 35 H 2.167325 4.189589 3.541352 1.090565 2.754705 36 H 2.171020 4.245899 2.705757 1.092545 3.447024 37 H 2.163663 4.705557 4.019333 1.092483 2.725773 38 H 3.223060 2.421658 2.716498 3.779658 3.749978 39 H 3.749183 3.883366 2.130219 3.624089 4.933427 40 H 5.165324 5.067174 3.424338 5.649368 6.478545 41 H 5.622457 5.709351 3.422548 5.386167 7.020908 42 H 4.988432 2.864311 3.743751 6.270007 5.572154 43 H 4.950085 5.417299 7.180273 5.813949 3.495851 44 H 6.464641 4.456672 4.889145 7.250402 7.010910 45 H 6.341175 6.910710 8.605628 6.868291 4.848114 46 H 4.577633 5.070375 6.146473 4.712576 3.722992 47 H 8.290159 8.734229 10.412810 8.632573 6.867027 48 H 7.050022 7.385032 8.510885 7.051669 6.141836 16 17 18 19 20 16 C 0.000000 17 C 2.369800 0.000000 18 C 6.632379 6.793455 0.000000 19 C 1.383865 2.782998 7.993897 0.000000 20 C 2.755879 1.390589 8.132711 2.424505 0.000000 21 C 3.509338 4.145221 6.835731 4.230456 4.779364 22 C 6.657430 7.277590 1.367507 8.012931 8.548396 23 C 2.364895 2.384223 8.634865 1.385954 1.385076 24 C 7.901540 7.765670 1.475729 9.254703 9.138671 25 C 4.691607 4.184658 7.295011 5.308430 4.852445 26 C 9.124831 9.130111 2.510351 10.490169 10.497834 27 C 8.074214 7.524231 2.483721 9.379696 8.901879 28 C 10.313525 10.118094 3.780795 11.671349 11.498429 29 C 9.392339 8.689049 3.763443 10.679508 10.054839 30 C 10.434762 9.922580 4.269864 11.758812 11.299503 31 C 11.782100 11.141502 5.705082 13.090994 12.507745 32 H 2.756974 3.848641 4.310461 3.985931 4.819586 33 H 4.136774 4.475805 3.611986 5.460973 5.727677 34 H 2.919788 4.159813 4.701982 4.199319 5.156840 35 H 4.568785 3.828673 4.108441 5.589992 4.985888 36 H 3.382993 3.001336 5.355557 4.169012 3.851404 37 H 4.565375 4.627096 4.320529 5.533173 5.582086 38 H 3.998125 2.879032 4.905214 5.047336 4.192756 39 H 3.350418 1.082977 6.581567 3.865937 2.145527 40 H 2.151637 3.865377 8.650482 1.082435 3.409854 41 H 3.838921 2.163249 8.898019 3.399660 1.083115 42 H 3.402400 4.624435 7.093670 4.048451 5.136837 43 H 7.574566 8.314795 2.212355 8.919955 9.572788 44 H 5.578444 4.727167 8.016770 6.080170 5.288053 45 H 9.263351 9.532118 2.740972 10.629763 10.873093 46 H 7.297358 6.553393 2.672536 8.560241 7.922285 47 H 11.252853 11.153168 4.655261 12.618574 12.531413 48 H 9.717434 8.759379 4.630544 10.950343 10.092365 21 22 23 24 25 21 C 0.000000 22 C 6.886544 0.000000 23 C 4.793451 8.844334 0.000000 24 C 7.837791 2.538437 9.781924 0.000000 25 C 2.090152 7.701477 5.354839 7.995001 0.000000 26 C 8.958534 3.031980 11.089481 1.400514 9.191249 27 C 7.911076 3.764480 9.718582 1.400208 7.707522 28 C 9.988561 4.412540 12.187035 2.421798 10.008538 29 C 9.057304 4.947661 10.948035 2.421950 8.659866 30 C 10.034042 5.209207 12.124329 2.794322 9.768490 31 C 11.265527 6.620579 13.395352 4.229562 10.847868 32 H 4.836839 4.221718 4.847779 5.693912 5.972977 33 H 3.241485 3.831011 6.112596 4.611775 3.882329 34 H 2.646496 4.521537 5.144645 5.960653 4.136033 35 H 6.337388 4.880051 5.735355 4.915329 6.504306 36 H 6.018578 5.791841 4.339070 6.410941 6.496378 37 H 6.910709 4.657710 5.957855 5.390588 7.548708 38 H 3.693494 5.647895 5.091632 5.580031 3.172886 39 H 4.594381 7.256105 3.369440 7.383079 4.193591 40 H 4.720887 8.519771 2.161318 9.975786 6.038187 41 H 5.584470 9.417194 2.144144 9.806691 5.328451 42 H 1.080296 6.941357 4.864805 8.215572 3.149586 43 H 7.626206 1.079871 9.814700 2.943619 8.505399 44 H 3.134259 8.534830 5.923323 8.579484 1.080339 45 H 9.171578 2.744357 11.344503 2.162231 9.629089 46 H 7.226530 4.026279 8.803779 2.146363 6.906803 47 H 10.886086 5.075644 13.182876 3.404486 10.967430 48 H 9.327759 5.886116 11.088360 3.404911 8.693823 26 27 28 29 30 26 C 0.000000 27 C 2.413495 0.000000 28 C 1.385568 2.788371 0.000000 29 C 2.788554 1.385947 2.426027 0.000000 30 C 2.408156 2.407954 1.399834 1.399292 0.000000 31 C 3.720043 3.720477 2.453941 2.454270 1.435240 32 H 6.805466 6.146910 8.074740 7.525362 8.390301 33 H 5.746229 4.831664 6.823173 6.070132 6.962817 34 H 7.023235 6.370005 8.231277 7.679569 8.521187 35 H 6.213753 4.751168 7.163179 5.931796 7.042999 36 H 7.671637 6.413986 8.738908 7.652308 8.731656 37 H 6.495998 5.642775 7.608134 6.889515 7.780930 38 H 6.936314 5.173043 7.777973 6.248613 7.480308 39 H 8.776005 6.963620 9.656224 8.035818 9.328403 40 H 11.153381 10.208212 12.383292 11.535301 12.559332 41 H 11.188789 9.442070 12.116428 10.516226 11.811767 42 H 9.269249 8.453742 10.381781 9.658118 10.559164 43 H 2.929477 4.301625 4.259041 5.302695 5.285234 44 H 9.778560 8.141201 10.487482 8.973359 10.120355 45 H 1.084221 3.401994 2.131612 3.872614 3.384961 46 H 3.392051 1.083454 3.871770 2.146222 3.393472 47 H 2.146892 3.872306 1.083952 3.407937 2.157431 48 H 3.872586 2.147733 3.407881 1.084039 2.156647 31 32 33 34 35 31 C 0.000000 32 H 9.796796 0.000000 33 H 8.278148 3.307030 0.000000 34 H 9.885661 2.596274 1.778377 0.000000 35 H 8.291666 3.058734 4.279397 4.732242 0.000000 36 H 10.018577 2.492902 4.741430 4.532199 1.775943 37 H 9.099060 2.475421 4.892827 4.859818 1.774434 38 H 8.647421 4.034134 2.572033 3.476526 3.478887 39 H 10.478417 4.302134 4.513022 4.617704 3.509440 40 H 13.918221 4.517808 6.139932 4.673880 6.467604 41 H 12.956290 5.794416 6.575998 6.157301 5.539462 42 H 11.839096 4.760372 3.636081 2.542749 6.736941 43 H 6.625453 5.157068 4.661425 5.295576 5.938218 44 H 11.103783 6.909904 4.771748 5.187529 7.109933 45 H 4.583494 6.831775 5.995919 7.073218 6.650665 46 H 4.597654 5.585427 4.294056 5.838477 3.942420 47 H 2.675561 8.949544 7.734940 9.087466 8.165700 48 H 2.675747 8.056334 6.525816 8.184912 6.172879 36 37 38 39 40 36 H 0.000000 37 H 1.772428 0.000000 38 H 3.981379 4.814007 0.000000 39 H 3.142376 4.681484 2.402720 0.000000 40 H 4.979209 6.190036 6.023793 4.948292 0.000000 41 H 4.513629 6.280499 4.740957 2.494309 4.297866 42 H 6.242500 7.043934 4.510967 5.246502 4.307238 43 H 6.830539 5.624498 6.635988 8.314155 9.359540 44 H 7.184647 8.303890 3.697386 4.571602 6.840962 45 H 7.956076 6.665033 7.486863 9.288667 11.205297 46 H 5.617076 5.081082 4.219603 5.936755 9.440915 47 H 9.709229 8.497505 8.822709 10.717114 13.293341 48 H 7.918848 7.332450 6.307070 8.000778 11.863322 41 42 43 44 45 41 H 0.000000 42 H 6.032605 0.000000 43 H 10.460613 7.613975 0.000000 44 H 5.565829 4.165375 9.341255 0.000000 45 H 11.633887 9.360771 2.292653 10.298386 0.000000 46 H 8.418334 7.836711 4.768312 7.311355 4.294726 47 H 13.169793 11.233332 4.715341 11.456107 2.454805 48 H 10.450603 10.021230 6.319110 8.884206 4.956615 46 47 48 46 H 0.000000 47 H 4.955709 0.000000 48 H 2.478455 4.302842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830405 0.0627700 0.0597185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1850999261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.1429848154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.001200 -0.000006 -0.001448 Rot= 1.000000 -0.000032 -0.000014 -0.000071 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2233 2063. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 812 240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99437459 A.U. after 10 cycles NFock= 10 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 -0.000070407 0.000016501 -0.000092415 2 9 0.000016366 -0.000114328 -0.000001421 3 9 0.000052757 0.000020621 0.000030705 4 8 0.000037958 -0.000304464 0.000040437 5 7 -0.000137027 -0.000347172 0.000201379 6 7 0.000016436 -0.000130563 0.000126890 7 7 -0.000371389 0.000318350 0.000140915 8 7 0.000365820 -0.000175685 -0.000173786 9 7 -0.000133164 -0.000022490 0.000012239 10 6 0.000048321 0.000024841 -0.000092507 11 6 -0.000023474 0.000055532 -0.000060793 12 6 0.000132917 0.000019879 0.000034717 13 6 -0.000009056 0.000114883 -0.000042313 14 6 -0.000016172 -0.000048286 -0.000041631 15 6 0.000037721 -0.000035329 0.000061946 16 6 -0.000001022 0.000041098 0.000080424 17 6 0.000036183 -0.000000148 0.000030671 18 6 -0.000076212 0.000109658 -0.000018699 19 6 0.000026376 0.000016853 -0.000011078 20 6 -0.000045019 -0.000037527 0.000039938 21 6 0.000078639 -0.000082420 0.000150238 22 6 0.000096720 -0.000036903 0.000028232 23 6 -0.000055355 -0.000021962 -0.000092899 24 6 0.000076301 -0.000031339 -0.000000240 25 6 -0.000161279 0.000382300 -0.000271565 26 6 0.000001419 0.000040906 -0.000092510 27 6 -0.000027331 0.000035081 -0.000020515 28 6 -0.000119372 -0.000012135 -0.000020059 29 6 0.000023009 -0.000059113 0.000138806 30 6 -0.000020150 0.000028164 -0.000085809 31 6 0.000214094 0.000033014 0.000012009 32 1 -0.000032178 -0.000070078 0.000077839 33 1 -0.000010657 0.000028796 -0.000016408 34 1 0.000000180 0.000023176 -0.000053689 35 1 -0.000015403 0.000022141 0.000058929 36 1 -0.000019421 -0.000003734 -0.000012050 37 1 0.000000381 -0.000011443 -0.000007158 38 1 0.000077412 0.000197963 -0.000092864 39 1 0.000026367 0.000013507 0.000023665 40 1 -0.000001966 0.000000883 -0.000012480 41 1 -0.000009479 0.000004673 0.000012345 42 1 -0.000023529 -0.000012177 0.000031959 43 1 0.000027655 0.000003851 -0.000025011 44 1 -0.000004140 0.000031661 -0.000028715 45 1 -0.000023338 -0.000033684 0.000041287 46 1 -0.000031458 -0.000016876 0.000016789 47 1 0.000027629 0.000009811 -0.000015797 48 1 0.000017336 0.000013711 -0.000009946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382300 RMS 0.000099254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474195 RMS 0.000083464 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= -6.09D-06 DEPred=-1.73D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 5.31D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00279 0.00350 0.00626 0.00692 0.00849 Eigenvalues --- 0.00943 0.01089 0.01242 0.01444 0.01610 Eigenvalues --- 0.01668 0.01693 0.01733 0.01747 0.01793 Eigenvalues --- 0.02001 0.02096 0.02104 0.02153 0.02156 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 0.02340 0.02413 0.02490 Eigenvalues --- 0.02553 0.02565 0.02613 0.03820 0.04658 Eigenvalues --- 0.04893 0.05337 0.05456 0.05607 0.05672 Eigenvalues --- 0.05853 0.06730 0.07014 0.09213 0.12599 Eigenvalues --- 0.14604 0.15713 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16154 0.16862 Eigenvalues --- 0.17085 0.18328 0.19985 0.21441 0.21925 Eigenvalues --- 0.22319 0.22583 0.23018 0.23404 0.23657 Eigenvalues --- 0.23957 0.24133 0.24605 0.24782 0.24869 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25381 Eigenvalues --- 0.26199 0.26921 0.28051 0.29026 0.29282 Eigenvalues --- 0.29629 0.31292 0.32598 0.33037 0.34289 Eigenvalues --- 0.34506 0.34529 0.34605 0.34858 0.35085 Eigenvalues --- 0.35193 0.35392 0.35471 0.35492 0.35503 Eigenvalues --- 0.35614 0.35629 0.35712 0.35934 0.36026 Eigenvalues --- 0.36069 0.38559 0.39978 0.41903 0.42538 Eigenvalues --- 0.42995 0.43200 0.44565 0.44923 0.45839 Eigenvalues --- 0.46587 0.46813 0.47271 0.47494 0.47636 Eigenvalues --- 0.47816 0.48042 0.48235 0.49395 0.51963 Eigenvalues --- 0.52948 0.53245 0.54664 0.56253 0.59508 Eigenvalues --- 0.61575 0.65126 1.27995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.88555096D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12830 0.28314 0.19629 0.19378 0.19849 Iteration 1 RMS(Cart)= 0.00968337 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29870 -0.00006 0.00164 -0.00183 -0.00019 3.29851 R2 3.24214 0.00008 0.00097 -0.00083 0.00014 3.24228 R3 2.55603 0.00002 0.00111 -0.00110 0.00001 2.55605 R4 2.53383 -0.00006 -0.00159 0.00157 -0.00003 2.53381 R5 2.65749 0.00007 -0.00103 0.00103 0.00000 2.65749 R6 1.83746 0.00019 -0.00009 0.00020 0.00011 1.83757 R7 2.55725 0.00034 0.00040 -0.00032 0.00008 2.55733 R8 2.73886 0.00022 -0.00102 0.00125 0.00024 2.73909 R9 2.53373 -0.00010 0.00075 -0.00077 -0.00002 2.53371 R10 2.45120 -0.00007 -0.00109 0.00102 -0.00008 2.45112 R11 2.60651 -0.00005 0.00010 -0.00033 -0.00023 2.60629 R12 2.49808 0.00001 -0.00002 0.00009 0.00006 2.49814 R13 2.50058 0.00014 -0.00091 0.00084 -0.00007 2.50051 R14 2.56139 -0.00018 -0.00008 -0.00018 -0.00026 2.56113 R15 2.19201 -0.00013 -0.00016 0.00007 -0.00008 2.19193 R16 2.94487 0.00012 0.00198 -0.00209 -0.00010 2.94477 R17 2.92713 0.00010 0.00030 -0.00024 0.00006 2.92719 R18 2.90281 -0.00005 0.00026 -0.00060 -0.00035 2.90246 R19 2.89519 0.00002 0.00032 -0.00045 -0.00014 2.89506 R20 2.84848 0.00006 0.00000 0.00003 0.00003 2.84851 R21 2.06617 0.00010 0.00022 -0.00001 0.00021 2.06638 R22 2.06294 -0.00001 0.00007 -0.00007 -0.00000 2.06293 R23 2.05797 -0.00006 -0.00008 0.00012 0.00004 2.05801 R24 2.63379 0.00003 -0.00044 0.00040 -0.00004 2.63375 R25 2.63609 -0.00006 0.00034 -0.00056 -0.00022 2.63587 R26 2.06087 -0.00005 -0.00014 0.00006 -0.00008 2.06079 R27 2.06461 0.00002 -0.00004 0.00013 0.00009 2.06470 R28 2.06449 0.00001 -0.00004 0.00008 0.00004 2.06454 R29 2.61513 0.00000 -0.00033 0.00036 0.00004 2.61516 R30 2.62783 0.00004 -0.00039 0.00046 0.00007 2.62791 R31 2.04653 0.00000 0.00001 0.00003 0.00004 2.04657 R32 2.58421 -0.00002 -0.00030 0.00034 0.00004 2.58426 R33 2.78872 0.00000 0.00023 -0.00031 -0.00008 2.78864 R34 2.61907 0.00002 0.00040 -0.00044 -0.00003 2.61904 R35 2.04551 -0.00001 0.00005 -0.00009 -0.00004 2.04547 R36 2.61741 -0.00005 0.00035 -0.00044 -0.00009 2.61732 R37 2.04679 -0.00001 0.00013 -0.00018 -0.00005 2.04674 R38 2.04146 0.00004 0.00016 -0.00012 0.00004 2.04150 R39 2.04066 -0.00000 0.00006 -0.00010 -0.00004 2.04062 R40 2.64659 -0.00007 -0.00031 0.00016 -0.00015 2.64643 R41 2.64601 -0.00003 0.00053 -0.00081 -0.00028 2.64574 R42 2.04154 0.00005 0.00008 -0.00007 0.00002 2.04156 R43 2.61834 -0.00003 -0.00027 0.00030 0.00004 2.61838 R44 2.04888 0.00005 0.00020 -0.00010 0.00010 2.04898 R45 2.61906 0.00002 -0.00037 0.00050 0.00013 2.61919 R46 2.04743 0.00002 -0.00009 0.00019 0.00010 2.04753 R47 2.64530 -0.00003 0.00016 -0.00034 -0.00018 2.64512 R48 2.04837 0.00002 0.00013 -0.00012 0.00001 2.04838 R49 2.64428 -0.00005 -0.00003 -0.00010 -0.00012 2.64416 R50 2.04854 0.00001 0.00021 -0.00022 -0.00001 2.04852 R51 2.71221 0.00006 -0.00001 0.00020 0.00019 2.71240 A1 1.56155 0.00003 -0.00033 0.00030 -0.00003 1.56152 A2 1.87526 0.00024 0.00160 -0.00134 0.00026 1.87552 A3 2.09657 0.00047 -0.00002 0.00056 0.00054 2.09711 A4 1.91114 -0.00027 -0.00047 0.00013 -0.00034 1.91080 A5 2.26806 -0.00020 0.00053 -0.00064 -0.00011 2.26795 A6 1.95251 0.00008 0.00104 -0.00098 0.00006 1.95257 A7 1.79130 0.00035 0.00109 -0.00082 0.00027 1.79157 A8 1.79015 0.00034 0.00184 -0.00174 0.00010 1.79025 A9 1.87514 -0.00005 0.00134 -0.00143 -0.00009 1.87505 A10 1.90152 0.00007 0.00070 -0.00043 0.00028 1.90180 A11 1.92912 0.00005 -0.00019 0.00033 0.00014 1.92926 A12 1.92466 0.00007 -0.00032 0.00080 0.00049 1.92515 A13 1.91108 -0.00006 -0.00151 0.00096 -0.00056 1.91052 A14 1.92182 -0.00008 0.00001 -0.00025 -0.00024 1.92158 A15 1.94489 -0.00006 -0.00025 -0.00015 -0.00040 1.94449 A16 1.95984 0.00010 -0.00002 0.00044 0.00043 1.96026 A17 1.85617 0.00000 -0.00055 0.00072 0.00017 1.85633 A18 1.92557 -0.00000 -0.00005 0.00004 -0.00000 1.92557 A19 1.89885 0.00001 0.00085 -0.00100 -0.00015 1.89871 A20 1.87494 -0.00005 0.00005 -0.00009 -0.00004 1.87490 A21 1.93191 0.00031 0.00044 0.00011 0.00055 1.93246 A22 1.89624 0.00003 0.00025 0.00026 0.00051 1.89675 A23 1.87900 -0.00024 0.00012 -0.00085 -0.00074 1.87826 A24 1.89976 -0.00008 -0.00068 0.00063 -0.00004 1.89972 A25 1.94891 -0.00007 -0.00039 0.00003 -0.00036 1.94855 A26 1.90722 0.00005 0.00029 -0.00019 0.00011 1.90733 A27 2.14556 0.00001 0.00063 -0.00079 -0.00016 2.14540 A28 2.10645 -0.00003 -0.00044 0.00044 0.00000 2.10645 A29 2.03116 0.00003 -0.00019 0.00035 0.00016 2.03132 A30 1.92554 -0.00007 -0.00146 0.00111 -0.00035 1.92519 A31 1.92860 0.00001 0.00028 -0.00035 -0.00007 1.92853 A32 1.91851 0.00002 0.00019 -0.00006 0.00014 1.91865 A33 1.90026 0.00003 0.00052 -0.00045 0.00008 1.90034 A34 1.89797 0.00002 0.00030 -0.00022 0.00008 1.89805 A35 1.89230 -0.00001 0.00018 -0.00006 0.00013 1.89242 A36 1.98584 -0.00004 -0.00053 0.00057 0.00004 1.98588 A37 2.11340 0.00002 0.00085 -0.00079 0.00006 2.11346 A38 2.18391 0.00003 -0.00033 0.00023 -0.00010 2.18381 A39 2.08227 0.00004 -0.00010 0.00004 -0.00005 2.08221 A40 2.04198 0.00001 -0.00018 0.00038 0.00020 2.04218 A41 2.15892 -0.00005 0.00027 -0.00042 -0.00014 2.15878 A42 2.13260 -0.00000 -0.00007 0.00001 -0.00007 2.13253 A43 2.05972 -0.00004 -0.00146 0.00133 -0.00013 2.05959 A44 2.09085 0.00004 0.00154 -0.00134 0.00020 2.09105 A45 2.00351 -0.00000 -0.00038 0.00039 0.00000 2.00351 A46 2.07328 0.00001 -0.00008 -0.00014 -0.00022 2.07306 A47 2.20631 -0.00001 0.00047 -0.00025 0.00022 2.20653 A48 2.04651 0.00003 0.00030 -0.00024 0.00006 2.04657 A49 2.11177 -0.00000 0.00026 -0.00026 0.00000 2.11177 A50 2.12490 -0.00003 -0.00056 0.00050 -0.00006 2.12484 A51 2.06652 0.00000 0.00050 -0.00047 0.00002 2.06655 A52 2.12012 0.00001 0.00050 -0.00047 0.00003 2.12014 A53 2.09655 -0.00001 -0.00099 0.00094 -0.00005 2.09650 A54 1.92816 -0.00004 -0.00077 0.00095 0.00018 1.92834 A55 2.14093 0.00003 -0.00025 0.00036 0.00011 2.14105 A56 2.21407 0.00001 0.00102 -0.00131 -0.00029 2.21378 A57 1.92134 -0.00006 0.00020 -0.00027 -0.00008 1.92127 A58 2.11044 0.00007 0.00079 -0.00070 0.00010 2.11054 A59 2.25132 -0.00001 -0.00099 0.00096 -0.00003 2.25129 A60 2.06845 -0.00001 0.00040 -0.00044 -0.00004 2.06841 A61 2.08408 0.00002 0.00041 -0.00033 0.00007 2.08415 A62 2.13065 -0.00001 -0.00080 0.00077 -0.00003 2.13062 A63 2.12139 -0.00001 -0.00014 0.00041 0.00027 2.12166 A64 2.08442 0.00000 -0.00018 -0.00003 -0.00021 2.08421 A65 2.07738 0.00001 0.00032 -0.00038 -0.00006 2.07732 A66 2.00388 -0.00038 -0.00168 0.00148 -0.00019 2.00368 A67 2.12320 0.00019 0.00083 -0.00067 0.00016 2.12336 A68 2.15609 0.00019 0.00085 -0.00082 0.00003 2.15612 A69 2.10734 0.00001 -0.00013 0.00018 0.00005 2.10739 A70 2.10194 -0.00003 -0.00032 0.00019 -0.00013 2.10181 A71 2.07383 0.00002 0.00045 -0.00037 0.00008 2.07391 A72 2.10747 -0.00004 -0.00053 0.00045 -0.00009 2.10739 A73 2.07749 -0.00002 -0.00070 0.00049 -0.00021 2.07728 A74 2.09822 0.00006 0.00124 -0.00094 0.00030 2.09852 A75 2.08855 0.00004 0.00017 -0.00001 0.00016 2.08871 A76 2.09921 0.00001 0.00046 -0.00032 0.00014 2.09934 A77 2.09541 -0.00005 -0.00062 0.00033 -0.00030 2.09511 A78 2.08846 0.00005 0.00047 -0.00020 0.00027 2.08873 A79 2.09992 -0.00001 0.00023 -0.00023 0.00000 2.09992 A80 2.09481 -0.00005 -0.00071 0.00043 -0.00027 2.09453 A81 2.09713 -0.00007 -0.00030 -0.00003 -0.00033 2.09680 A82 2.09246 0.00000 -0.00009 0.00021 0.00012 2.09259 A83 2.09359 0.00006 0.00040 -0.00018 0.00021 2.09380 A84 3.14018 0.00010 0.00112 0.00005 0.00116 3.14135 A85 3.14099 -0.00000 -0.00006 0.00008 0.00002 3.14101 D1 0.00690 -0.00000 -0.00000 -0.00010 -0.00011 0.00680 D2 3.13995 -0.00001 0.00032 -0.00000 0.00031 3.14026 D3 -0.00584 0.00002 0.00064 -0.00023 0.00041 -0.00543 D4 3.12321 -0.00000 0.00071 -0.00087 -0.00016 3.12305 D5 -2.83664 -0.00003 0.00444 -0.00492 -0.00048 -2.83712 D6 -0.75160 0.00007 0.00522 -0.00501 0.00020 -0.75139 D7 1.36230 0.00005 0.00557 -0.00540 0.00017 1.36247 D8 3.03438 -0.00001 0.00014 -0.00031 -0.00017 3.03421 D9 0.01076 -0.00002 -0.00020 -0.00066 -0.00085 0.00990 D10 -1.03212 -0.00005 -0.00520 0.00578 0.00058 -1.03154 D11 1.05296 0.00006 -0.00561 0.00678 0.00117 1.05414 D12 3.11652 0.00001 -0.00507 0.00623 0.00116 3.11768 D13 1.96424 -0.00002 -0.00487 0.00629 0.00142 1.96566 D14 -2.23386 0.00009 -0.00528 0.00730 0.00201 -2.23185 D15 -0.17030 0.00003 -0.00474 0.00674 0.00200 -0.16830 D16 -0.01706 0.00002 0.00021 0.00063 0.00085 -0.01621 D17 3.13148 0.00003 -0.00074 0.00096 0.00022 3.13170 D18 -3.02547 -0.00005 -0.00011 0.00013 0.00002 -3.02545 D19 0.12307 -0.00004 -0.00106 0.00045 -0.00061 0.12246 D20 -0.00586 -0.00002 -0.00064 0.00042 -0.00023 -0.00609 D21 -3.13850 -0.00001 -0.00098 0.00031 -0.00067 -3.13917 D22 0.00120 0.00004 0.00118 -0.00062 0.00056 0.00176 D23 -3.12737 0.00002 0.00035 -0.00011 0.00024 -3.12713 D24 -0.00130 0.00001 0.00013 0.00048 0.00061 -0.00069 D25 3.13489 0.00001 -0.00002 0.00014 0.00011 3.13501 D26 0.01503 -0.00001 -0.00011 -0.00033 -0.00043 0.01460 D27 -3.13387 -0.00001 0.00089 -0.00066 0.00023 -3.13364 D28 -0.00849 -0.00000 -0.00002 -0.00010 -0.00013 -0.00861 D29 3.13862 0.00000 0.00013 0.00025 0.00038 3.13901 D30 -0.91978 0.00002 0.00169 -0.00409 -0.00240 -0.92218 D31 1.25056 0.00005 0.00143 -0.00381 -0.00238 1.24817 D32 -2.98657 0.00004 0.00114 -0.00324 -0.00210 -2.98868 D33 -2.98997 -0.00007 0.00023 -0.00318 -0.00295 -2.99291 D34 -0.81963 -0.00004 -0.00003 -0.00290 -0.00294 -0.82257 D35 1.22643 -0.00005 -0.00032 -0.00233 -0.00266 1.22377 D36 1.17597 0.00002 0.00139 -0.00400 -0.00260 1.17337 D37 -2.93688 0.00005 0.00113 -0.00372 -0.00259 -2.93947 D38 -0.89083 0.00004 0.00084 -0.00315 -0.00231 -0.89313 D39 1.22310 0.00023 0.00716 0.00413 0.01129 1.23439 D40 -0.85986 0.00006 0.00702 0.00334 0.01036 -0.84950 D41 -2.96693 0.00009 0.00735 0.00314 0.01049 -2.95644 D42 -3.00610 0.00025 0.00902 0.00261 0.01163 -2.99447 D43 1.19412 0.00008 0.00888 0.00182 0.01070 1.20483 D44 -0.91295 0.00011 0.00921 0.00162 0.01083 -0.90212 D45 -0.89526 0.00017 0.00694 0.00416 0.01109 -0.88416 D46 -2.97822 -0.00000 0.00680 0.00337 0.01017 -2.96805 D47 1.19790 0.00002 0.00712 0.00317 0.01029 1.20819 D48 -3.06584 -0.00012 -0.00388 -0.00028 -0.00416 -3.07000 D49 0.06934 -0.00009 -0.00320 -0.00006 -0.00326 0.06608 D50 1.15494 -0.00005 -0.00448 0.00069 -0.00379 1.15115 D51 -1.99307 -0.00003 -0.00380 0.00090 -0.00289 -1.99596 D52 -0.96403 -0.00005 -0.00312 -0.00076 -0.00388 -0.96791 D53 2.17115 -0.00002 -0.00244 -0.00055 -0.00299 2.16817 D54 1.11717 0.00004 0.00207 -0.00152 0.00054 1.11772 D55 -0.98515 0.00005 0.00218 -0.00146 0.00072 -0.98443 D56 -3.07303 0.00003 0.00165 -0.00113 0.00052 -3.07252 D57 -1.07232 -0.00005 0.00230 -0.00202 0.00029 -1.07204 D58 3.10854 -0.00004 0.00241 -0.00195 0.00046 3.10900 D59 1.02066 -0.00005 0.00188 -0.00162 0.00026 1.02092 D60 -3.12500 0.00001 0.00176 -0.00134 0.00043 -3.12457 D61 1.05587 0.00002 0.00187 -0.00127 0.00060 1.05647 D62 -1.03202 0.00000 0.00135 -0.00095 0.00040 -1.03162 D63 1.92850 0.00002 -0.00022 0.00053 0.00031 1.92881 D64 -1.22266 0.00001 0.00013 0.00065 0.00078 -1.22188 D65 -2.17369 0.00001 -0.00059 0.00069 0.00010 -2.17359 D66 0.95834 0.00000 -0.00024 0.00081 0.00057 0.95891 D67 -0.10633 -0.00001 0.00044 -0.00054 -0.00010 -0.10643 D68 3.02570 -0.00002 0.00079 -0.00042 0.00037 3.02607 D69 -0.00312 -0.00006 0.00061 -0.00116 -0.00055 -0.00367 D70 3.13130 0.00001 0.00106 -0.00075 0.00030 3.13161 D71 -3.13856 -0.00008 -0.00004 -0.00137 -0.00141 -3.13997 D72 -0.00414 -0.00001 0.00040 -0.00096 -0.00056 -0.00469 D73 -3.13309 -0.00001 -0.00133 0.00106 -0.00027 -3.13336 D74 0.01597 -0.00002 -0.00177 0.00148 -0.00029 0.01568 D75 0.00250 0.00001 -0.00069 0.00125 0.00057 0.00306 D76 -3.13162 0.00000 -0.00113 0.00167 0.00055 -3.13108 D77 3.13725 0.00007 0.00053 0.00047 0.00100 3.13825 D78 -0.00248 0.00005 0.00052 0.00025 0.00077 -0.00172 D79 0.00268 0.00000 0.00010 0.00006 0.00016 0.00284 D80 -3.13706 -0.00001 0.00009 -0.00015 -0.00007 -3.13713 D81 0.00042 -0.00000 0.00048 -0.00066 -0.00019 0.00023 D82 -3.14069 -0.00001 -0.00011 -0.00013 -0.00025 -3.14093 D83 3.13441 0.00001 0.00091 -0.00108 -0.00017 3.13425 D84 -0.00669 -0.00000 0.00032 -0.00055 -0.00023 -0.00692 D85 0.00399 -0.00004 -0.00115 0.00052 -0.00063 0.00336 D86 -3.12377 -0.00001 -0.00125 0.00124 -0.00001 -3.12377 D87 3.13139 -0.00002 -0.00026 -0.00002 -0.00028 3.13111 D88 0.00364 0.00001 -0.00035 0.00069 0.00034 0.00398 D89 -2.93752 0.00002 -0.00214 0.00321 0.00107 -2.93645 D90 0.20518 0.00003 -0.00119 0.00234 0.00115 0.20633 D91 0.21877 0.00000 -0.00307 0.00378 0.00071 0.21947 D92 -2.92172 0.00001 -0.00212 0.00290 0.00078 -2.92093 D93 -3.14158 0.00001 0.00018 -0.00014 0.00004 -3.14153 D94 0.00054 0.00001 -0.00034 0.00059 0.00026 0.00080 D95 -0.00185 0.00002 0.00019 0.00008 0.00027 -0.00158 D96 3.14027 0.00002 -0.00032 0.00081 0.00049 3.14076 D97 3.14010 -0.00001 -0.00046 0.00043 -0.00003 3.14007 D98 -0.00202 -0.00001 0.00006 -0.00030 -0.00025 -0.00227 D99 -0.00197 -0.00000 0.00012 -0.00009 0.00003 -0.00194 D100 3.13909 -0.00000 0.00064 -0.00083 -0.00018 3.13891 D101 -3.13138 0.00001 0.00093 -0.00077 0.00016 -3.13122 D102 0.02308 0.00001 0.00093 -0.00061 0.00031 0.02339 D103 0.00911 0.00000 -0.00002 0.00010 0.00008 0.00919 D104 -3.11962 0.00000 -0.00002 0.00026 0.00024 -3.11938 D105 3.13342 -0.00001 -0.00098 0.00079 -0.00019 3.13323 D106 -0.00579 -0.00001 -0.00109 0.00081 -0.00027 -0.00607 D107 -0.00709 -0.00000 -0.00005 -0.00007 -0.00012 -0.00721 D108 3.13688 0.00000 -0.00016 -0.00004 -0.00020 3.13668 D109 -0.00504 0.00000 0.00019 -0.00018 0.00001 -0.00503 D110 -3.14005 -0.00000 -0.00010 0.00013 0.00003 -3.14003 D111 3.12389 0.00000 0.00019 -0.00033 -0.00014 3.12375 D112 -0.01112 -0.00000 -0.00010 -0.00003 -0.00013 -0.01125 D113 0.00104 -0.00000 -0.00006 0.00012 0.00006 0.00110 D114 -3.13880 0.00000 0.00025 -0.00022 0.00003 -3.13877 D115 3.14023 -0.00000 0.00005 0.00009 0.00014 3.14037 D116 0.00038 0.00000 0.00036 -0.00025 0.00011 0.00049 D117 -0.00114 -0.00000 -0.00030 0.00023 -0.00007 -0.00121 D118 -3.13980 -0.00001 -0.00068 0.00066 -0.00002 -3.13982 D119 3.13388 0.00000 -0.00001 -0.00008 -0.00008 3.13380 D120 -0.00477 -0.00000 -0.00038 0.00035 -0.00003 -0.00480 D121 0.00313 0.00000 0.00023 -0.00020 0.00003 0.00317 D122 -3.14140 0.00001 0.00061 -0.00063 -0.00002 -3.14142 D123 -3.14020 -0.00000 -0.00007 0.00014 0.00007 -3.14014 D124 -0.00155 0.00000 0.00031 -0.00029 0.00002 -0.00153 Item Value Threshold Converged? Maximum Force 0.000474 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.075230 0.000006 NO RMS Displacement 0.009677 0.000004 NO Predicted change in Energy=-8.725632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763578 -1.700378 2.599266 2 9 0 -3.554833 -0.994392 1.765150 3 9 0 -6.985977 -0.954250 -1.412403 4 8 0 -0.810371 0.239056 -1.259792 5 7 0 -2.121736 2.018560 0.708682 6 7 0 1.555798 -1.053038 0.252243 7 7 0 -1.850666 2.729786 -0.410267 8 7 0 -3.669817 3.563776 0.630266 9 7 0 8.629891 0.983943 -1.681972 10 6 0 -1.512317 -0.220313 -0.131124 11 6 0 -0.878422 -1.579675 0.291524 12 6 0 -1.367055 0.818073 1.009080 13 6 0 -2.996070 -0.430227 -0.467947 14 6 0 -0.818633 -2.558791 -0.885240 15 6 0 0.489886 -1.408440 0.900262 16 6 0 -3.943704 -0.801980 0.484023 17 6 0 -3.463704 -0.246151 -1.769106 18 6 0 2.659308 -0.984151 1.076668 19 6 0 -5.285923 -0.984261 0.200550 20 6 0 -4.801719 -0.418306 -2.106632 21 6 0 -3.211811 2.521961 1.305359 22 6 0 2.417999 -1.299270 2.385335 23 6 0 -5.690820 -0.784482 -1.109782 24 6 0 3.953738 -0.574790 0.498295 25 6 0 -2.806223 3.643287 -0.411223 26 6 0 5.151740 -0.715259 1.209823 27 6 0 3.989505 -0.031324 -0.791489 28 6 0 6.356320 -0.313943 0.655041 29 6 0 5.188784 0.371473 -1.357636 30 6 0 6.377913 0.232637 -0.633390 31 6 0 7.623359 0.647928 -1.213567 32 1 0 -1.530541 -1.996712 1.063870 33 1 0 -0.313288 1.084118 1.111606 34 1 0 -1.733196 0.427237 1.957352 35 1 0 -0.159578 -2.174278 -1.664364 36 1 0 -1.814744 -2.710399 -1.307775 37 1 0 -0.436301 -3.524697 -0.546983 38 1 0 -1.002508 1.187332 -1.356849 39 1 0 -2.747685 0.033366 -2.532044 40 1 0 -5.985565 -1.269657 0.975580 41 1 0 -5.152284 -0.272892 -3.121048 42 1 0 -3.622841 2.107664 2.214477 43 1 0 3.103078 -1.305984 3.220018 44 1 0 -2.874611 4.391527 -1.187502 45 1 0 5.153006 -1.152278 2.202123 46 1 0 3.063164 0.073077 -1.343739 47 1 0 7.279357 -0.427462 1.211887 48 1 0 5.208116 0.793797 -2.355832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454530 0.000000 3 F 8.758185 4.676666 0.000000 4 O 4.596852 4.266584 6.291692 0.000000 5 N 5.072459 3.499682 6.082552 2.959933 0.000000 6 N 2.560309 5.330186 8.703030 3.091037 4.813243 7 N 5.959691 4.637469 6.399048 2.829778 1.353280 8 N 7.158440 4.698731 5.965062 4.775198 2.188697 9 N 9.349517 12.816550 15.737998 9.479010 11.062691 10 C 3.850366 2.892564 5.669329 1.406286 2.467634 11 C 2.834856 3.110837 6.371558 2.391442 3.829771 12 C 3.662088 2.939906 6.370008 2.406852 1.449466 13 C 5.015579 2.370067 4.133516 2.419140 2.854028 14 C 3.921996 4.118095 6.394418 2.822819 5.019045 15 C 1.745494 4.156829 7.838574 3.011768 4.312958 16 C 5.238308 1.352601 3.588181 3.733955 3.365336 17 C 6.250389 3.613742 3.610409 2.744996 3.615139 18 C 2.534774 6.252172 9.961320 4.358205 5.657744 19 C 6.546994 2.333398 2.343651 4.864121 4.391721 20 C 7.400116 4.108198 2.353757 4.132811 4.587659 21 C 5.941890 3.562838 5.806428 4.190294 1.340783 22 C 1.715740 6.012679 10.147740 5.106444 5.867569 23 C 7.500344 3.587720 1.340832 4.988880 4.888990 24 C 3.982230 7.626246 11.111801 5.142951 6.609169 25 C 7.096568 5.177363 6.293652 4.036370 2.088647 26 C 4.707121 8.728730 12.420039 6.523533 7.786422 27 C 4.968860 8.023773 11.031705 4.830240 6.618142 28 C 6.081199 9.996315 13.516701 7.438672 8.793229 29 C 6.287455 9.384467 12.246850 6.001413 7.773433 30 C 6.760723 10.291650 13.439090 7.215528 8.788328 31 C 8.191998 11.684261 14.698272 8.443761 10.026991 32 H 2.776371 2.365206 6.081154 3.304044 4.074074 33 H 3.335595 3.905757 7.419592 2.566076 2.075093 34 H 3.342556 2.318692 6.391828 3.352168 2.059720 35 H 4.388091 4.968043 6.939141 2.532073 5.202048 36 H 4.788827 3.926253 5.462294 3.116144 5.150087 37 H 3.829718 4.633966 7.089034 3.848878 5.928329 38 H 5.206609 4.584884 6.355420 0.972401 2.491993 39 H 6.454857 4.491509 4.493562 2.326827 3.851638 40 H 6.955057 2.570535 2.608211 5.835730 5.080628 41 H 8.352074 5.191083 2.597334 4.751692 5.394610 42 H 5.821505 3.135167 5.817238 4.844814 2.128068 43 H 2.452375 6.822134 11.107299 6.145806 6.682671 44 H 8.042844 6.179724 6.747685 4.637816 3.129426 45 H 4.441308 8.720226 12.667239 7.034382 8.075051 46 H 4.896992 7.389355 10.101750 3.877998 5.905974 47 H 6.782368 10.863112 14.514275 8.485113 9.727116 48 H 7.108293 9.847303 12.354822 6.142574 8.038533 6 7 8 9 10 6 N 0.000000 7 N 5.133486 0.000000 8 N 6.983189 2.255561 0.000000 9 N 7.611391 10.700808 12.778294 0.000000 10 C 3.202145 2.982530 4.421974 10.330525 0.000000 11 C 2.490846 4.473167 5.861887 10.043646 1.558306 12 C 3.552032 2.429623 3.603484 10.354139 1.549004 13 C 4.650384 3.361689 4.196673 11.774409 1.535916 14 C 3.032999 5.409227 6.921837 10.122270 2.553109 15 C 1.297076 4.931591 6.488371 8.868546 2.546413 16 C 5.510106 4.201658 4.376783 12.883181 2.574565 17 C 5.471044 3.647538 4.507217 12.156305 2.547855 18 C 1.379187 6.028613 7.806455 6.865228 4.409610 19 C 6.842262 5.095903 4.845729 14.179831 3.864418 20 C 6.810668 4.636469 4.962740 13.511284 3.842135 21 C 6.051427 2.199835 1.323215 12.309165 3.531548 22 C 2.313894 6.501553 7.986927 7.768117 4.790000 23 C 7.378395 5.252255 5.100938 14.440828 4.328504 24 C 2.457515 6.740684 8.675468 5.389769 5.513581 25 C 6.443825 1.321958 1.355292 11.809810 4.084122 26 C 3.736557 7.970365 9.821706 4.831904 6.815627 27 C 2.838345 6.471218 8.579705 4.832899 5.544532 28 C 4.873758 8.817811 10.749918 3.509311 7.908367 29 C 4.221318 7.484184 9.623792 3.510204 6.838076 30 C 5.068541 8.602038 10.660685 2.595262 7.919165 31 C 6.469712 9.733272 11.808375 1.159921 9.240460 32 H 3.327874 4.961385 5.973570 10.938845 2.141013 33 H 2.966383 2.718060 4.200795 9.369875 2.164160 34 H 3.989498 3.304716 3.917848 10.997644 2.197690 35 H 2.805900 5.336889 7.107205 9.339670 2.828198 36 H 4.067069 5.513839 6.823677 11.085061 2.770649 37 H 3.273579 6.413866 7.879593 10.188812 3.499958 38 H 3.762096 1.998638 4.087866 9.640030 1.934883 39 H 5.239513 3.546444 4.828491 11.448819 2.711993 40 H 7.579070 5.917221 5.370661 15.025074 4.726084 41 H 7.548913 5.221599 5.566874 13.913983 4.710815 42 H 6.376418 3.227524 2.152252 12.906374 3.921177 43 H 3.356449 7.348877 8.734615 7.734270 5.806092 44 H 7.165521 2.100939 2.149839 12.008734 4.923500 45 H 4.092895 8.422970 10.126900 5.633681 7.123141 46 H 2.467275 5.663497 7.836754 5.650887 4.742524 47 H 5.837071 9.795761 11.668448 3.491479 8.896073 48 H 4.853069 7.573617 9.767664 3.492676 7.151360 11 12 13 14 15 11 C 0.000000 12 C 2.550068 0.000000 13 C 2.526353 2.528547 0.000000 14 C 1.531998 3.910554 3.073459 0.000000 15 C 1.507365 2.901282 3.870502 2.494704 0.000000 16 C 3.168252 3.088589 1.393720 3.837621 4.494193 17 C 3.564852 3.639619 1.394841 3.622972 4.909920 18 C 3.672415 4.411822 5.888630 4.292394 2.217550 19 C 4.448468 4.388583 2.448932 4.859503 5.833481 20 C 4.742594 4.799293 2.438401 4.683850 6.166269 21 C 4.826591 2.528663 3.450590 6.028272 5.414307 22 C 3.915235 4.550149 6.181311 4.770623 2.436181 23 C 5.074955 5.074713 2.792692 5.190068 6.529222 24 C 4.939870 5.523750 7.018145 5.350323 3.585362 25 C 5.611560 3.474234 4.078330 6.530006 6.172866 26 C 6.160628 6.699709 8.323639 6.590391 4.723263 27 C 5.221782 5.714565 7.004431 5.432777 4.123809 28 C 7.353619 7.813918 9.420288 7.674097 5.972696 29 C 6.583136 6.984255 8.272007 6.700646 5.508705 30 C 7.536202 7.938827 9.398847 7.723068 6.301911 31 C 8.916714 9.262648 10.700030 9.036486 7.719025 32 H 1.093479 2.820061 2.635927 2.149832 2.110677 33 H 2.843889 1.091657 3.462015 4.184920 2.627281 34 H 2.744689 1.089051 2.865688 4.222928 3.070708 35 H 2.166976 4.190402 3.538194 1.090521 2.754200 36 H 2.170943 4.244804 2.701856 1.092592 3.447005 37 H 2.163719 4.706091 4.016766 1.092507 2.725965 38 H 3.223175 2.422162 2.716788 3.780167 3.749643 39 H 3.750811 3.880911 2.130050 3.626635 4.933700 40 H 5.162069 5.068568 3.424251 5.641073 6.477377 41 H 5.623098 5.707550 3.422421 5.385601 7.021004 42 H 4.982575 2.864366 3.745548 6.264793 5.568184 43 H 4.950083 5.420513 7.181062 5.813991 3.495789 44 H 6.467422 4.457272 4.876662 7.254332 7.022694 45 H 6.341229 6.914972 8.605700 6.868084 4.848211 46 H 4.576218 5.071254 6.142853 4.712250 3.721853 47 H 8.289995 8.738016 10.411832 8.632378 6.867048 48 H 7.048957 7.386209 8.507115 7.051538 6.141147 16 17 18 19 20 16 C 0.000000 17 C 2.369797 0.000000 18 C 6.632057 6.792227 0.000000 19 C 1.383884 2.782954 7.993390 0.000000 20 C 2.755883 1.390628 8.131452 2.424427 0.000000 21 C 3.501264 4.144662 6.842160 4.220917 4.776469 22 C 6.658345 7.277560 1.367530 8.013922 8.548579 23 C 2.364939 2.384231 8.633949 1.385937 1.385026 24 C 7.900722 7.763218 1.475684 9.253522 9.136092 25 C 4.675011 4.171792 7.314303 5.285582 4.832489 26 C 9.124769 9.127977 2.510429 10.489796 10.495638 27 C 8.071966 7.520120 2.483408 9.376875 8.897470 28 C 10.312998 10.115036 3.780853 11.670378 11.495198 29 C 9.389943 8.684256 3.763217 10.676397 10.049622 30 C 10.433352 9.918494 4.270000 11.756759 11.295059 31 C 11.780534 11.136919 5.705319 13.088672 12.502679 32 H 2.754444 3.850628 4.310484 3.984128 4.821209 33 H 4.138979 4.471380 3.621503 5.462171 5.723666 34 H 2.927118 4.163484 4.696990 4.207202 5.162048 35 H 4.562715 3.826995 4.108014 5.583320 4.982822 36 H 3.374177 3.000736 5.355618 4.159770 3.848881 37 H 4.558293 4.626837 4.321275 5.525528 5.580237 38 H 3.999601 2.877901 4.903697 5.048659 4.192166 39 H 3.350362 1.082999 6.579796 3.865913 2.145702 40 H 2.151639 3.865314 8.650177 1.082415 3.409739 41 H 3.838898 2.163277 8.896498 3.399547 1.083089 42 H 3.400508 4.629763 7.093611 4.047437 5.142204 43 H 7.576069 8.314880 2.212343 8.921661 9.573244 44 H 5.559629 4.710982 8.040438 6.053116 5.262418 45 H 9.264163 9.530972 2.741067 10.630418 10.872012 46 H 7.294014 6.548500 2.671929 8.556287 7.917061 47 H 11.252873 11.150451 4.655432 12.618205 12.528570 48 H 9.714272 8.753639 4.630289 10.946298 10.086034 21 22 23 24 25 21 C 0.000000 22 C 6.889334 0.000000 23 C 4.786539 8.844988 0.000000 24 C 7.847695 2.538560 9.779949 0.000000 25 C 2.090102 7.716353 5.330481 8.019755 0.000000 26 C 8.968707 3.032530 11.088124 1.400433 9.217044 27 C 7.923066 3.764243 9.714795 1.400063 7.734939 28 C 10.000719 4.413067 12.184810 2.421778 10.037369 29 C 9.071170 4.947571 10.943649 2.421823 8.690259 30 C 10.048013 5.209641 12.120884 2.794508 9.799503 31 C 11.280864 6.621136 13.391413 4.229849 10.880814 32 H 4.827358 4.221809 4.847905 5.693774 5.967650 33 H 3.241352 3.842247 6.110981 4.619052 3.883694 34 H 2.645612 4.516240 5.151540 5.956016 4.135760 35 H 6.339561 4.879509 5.730073 4.914756 6.512999 36 H 6.013140 5.791931 4.332704 6.410780 6.492778 37 H 6.906280 4.658117 5.952772 5.391383 7.550825 38 H 3.708046 5.646858 5.092089 5.577724 3.190503 39 H 4.597193 7.255400 3.369533 7.379830 4.187223 40 H 4.709441 8.521044 2.161250 9.974989 6.014022 41 H 5.582985 9.417160 2.144047 9.803593 5.308824 42 H 1.080316 6.937445 4.867417 8.218600 3.149492 43 H 7.628690 1.079849 9.815895 2.943815 8.520625 44 H 3.134220 8.553483 5.893060 8.610027 1.080347 45 H 9.180108 2.745075 11.344275 2.162121 9.652790 46 H 7.238098 4.025614 8.798999 2.146146 6.932942 47 H 10.898277 5.076399 13.181165 3.404506 10.996564 48 H 9.342699 5.885944 11.082888 3.404780 8.725292 26 27 28 29 30 26 C 0.000000 27 C 2.413257 0.000000 28 C 1.385586 2.788214 0.000000 29 C 2.788226 1.386015 2.425655 0.000000 30 C 2.408203 2.408146 1.399739 1.399227 0.000000 31 C 3.720215 3.720810 2.454033 2.454453 1.435342 32 H 6.805609 6.146219 8.074740 7.524713 8.390133 33 H 5.754472 4.835288 6.829839 6.072711 6.967224 34 H 7.019006 6.365195 8.227128 7.675028 8.517037 35 H 6.212873 4.750690 7.162222 5.931265 7.042368 36 H 7.671427 6.413524 8.738532 7.651785 8.731317 37 H 6.496578 5.643687 7.608779 6.890492 7.781938 38 H 6.934150 5.169617 7.775209 6.244815 7.476995 39 H 8.772852 6.958696 9.651997 8.030012 9.323151 40 H 11.153556 10.205784 12.382983 11.532705 12.557917 41 H 11.185931 9.437028 12.112329 10.510115 11.806331 42 H 9.272082 8.459249 10.386514 9.665354 10.566038 43 H 2.930335 4.301477 4.259911 5.302730 5.285892 44 H 9.810645 8.175239 10.523616 9.011555 10.159361 45 H 1.084273 3.401762 2.131721 3.872335 3.385044 46 H 3.391800 1.083507 3.871664 2.146507 3.393762 47 H 2.146994 3.872153 1.083957 3.407527 2.157169 48 H 3.872250 2.147791 3.407464 1.084032 2.156417 31 32 33 34 35 31 C 0.000000 32 H 9.796669 0.000000 33 H 8.281730 3.312929 0.000000 34 H 9.881728 2.591314 1.778460 0.000000 35 H 8.291090 3.058484 4.283315 4.728740 0.000000 36 H 10.018234 2.492954 4.744064 4.529069 1.775994 37 H 9.100179 2.475267 4.899718 4.855040 1.774471 38 H 8.643903 4.034456 2.564946 3.477870 3.479299 39 H 10.472565 4.305026 4.506280 4.619416 3.510678 40 H 13.916620 4.514825 6.142759 4.682518 6.459858 41 H 12.950037 5.796733 6.570595 6.162020 5.537537 42 H 11.847334 4.748423 3.635534 2.541792 6.736069 43 H 6.626265 5.157180 4.672211 5.290362 5.937681 44 H 11.145518 6.905418 4.773387 5.187343 7.120998 45 H 4.583702 6.832166 6.005920 7.069269 6.649644 46 H 4.598127 5.584150 4.295504 5.833327 3.942014 47 H 2.675375 8.949791 7.742299 9.083631 8.164677 48 H 2.675714 8.055482 6.526355 8.180448 6.172499 36 37 38 39 40 36 H 0.000000 37 H 1.772566 0.000000 38 H 3.981764 4.814530 0.000000 39 H 3.146023 4.684312 2.399659 0.000000 40 H 4.968420 6.180431 6.025602 4.948248 0.000000 41 H 4.513156 6.280170 4.739757 2.494557 4.297704 42 H 6.236121 7.035850 4.524105 5.253387 4.303909 43 H 6.830686 5.624962 6.634771 8.313334 9.361745 44 H 7.181584 8.307962 3.714878 4.562617 6.812193 45 H 7.955921 6.665308 7.485347 9.286497 11.206515 46 H 5.616317 5.081837 4.215617 5.931241 9.437250 47 H 9.708923 8.498111 8.820162 10.713121 13.293732 48 H 7.918230 7.333538 6.302752 7.994002 11.859791 41 42 43 44 45 41 H 0.000000 42 H 6.039377 0.000000 43 H 10.460756 7.609343 0.000000 44 H 5.539243 4.165254 9.360590 0.000000 45 H 11.632218 9.361777 2.293892 10.327922 0.000000 46 H 8.412616 7.842391 4.767734 7.343745 4.294424 47 H 13.166014 11.237881 4.716535 11.492728 2.455055 48 H 10.443240 10.029943 6.319048 8.924076 4.956329 46 47 48 46 H 0.000000 47 H 4.955608 0.000000 48 H 2.478828 4.302340 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833083 0.0627096 0.0597095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3109855318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2688385661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000179 -0.000036 -0.000547 Rot= 1.000000 -0.000001 0.000047 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1627 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1351 251. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99437915 A.U. after 9 cycles NFock= 9 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 -0.000014034 0.000010560 -0.000060847 2 9 0.000015799 0.000026954 0.000006646 3 9 0.000039208 0.000020147 0.000018836 4 8 0.000045493 0.000219223 -0.000014537 5 7 -0.000004764 -0.000045516 0.000082624 6 7 -0.000021379 -0.000077721 0.000074760 7 7 -0.000138635 -0.000000186 -0.000036898 8 7 0.000256414 -0.000174309 -0.000051225 9 7 -0.000028904 -0.000009191 0.000012647 10 6 0.000005413 0.000010018 0.000025186 11 6 -0.000006733 -0.000035201 0.000005216 12 6 -0.000030718 0.000011475 0.000067004 13 6 -0.000046381 -0.000004648 -0.000037559 14 6 -0.000007010 -0.000083550 -0.000059028 15 6 -0.000068218 0.000082715 0.000035835 16 6 -0.000025533 -0.000019879 0.000036989 17 6 -0.000012237 0.000038862 -0.000015306 18 6 -0.000037640 0.000009954 0.000033618 19 6 0.000060182 0.000012902 0.000039540 20 6 -0.000005859 -0.000013345 0.000016395 21 6 -0.000069861 -0.000164443 0.000220096 22 6 0.000067456 0.000010347 0.000015240 23 6 -0.000048903 -0.000019170 -0.000070667 24 6 0.000067400 -0.000042806 0.000049430 25 6 0.000056142 0.000264271 -0.000235375 26 6 0.000052880 0.000004736 -0.000002640 27 6 0.000018697 0.000087895 -0.000138940 28 6 -0.000061403 -0.000040083 0.000068175 29 6 -0.000037473 -0.000023821 0.000025821 30 6 0.000000723 0.000021267 -0.000059867 31 6 0.000009462 0.000012014 -0.000005761 32 1 0.000004728 0.000000086 0.000001937 33 1 0.000022309 -0.000018486 0.000026563 34 1 -0.000012246 -0.000004231 -0.000008118 35 1 0.000003504 0.000005550 0.000005915 36 1 0.000028639 -0.000019050 -0.000001553 37 1 -0.000000836 0.000006893 -0.000017126 38 1 -0.000071177 -0.000061784 -0.000053017 39 1 -0.000034911 0.000001553 0.000012287 40 1 -0.000009563 -0.000003891 -0.000000362 41 1 -0.000008799 0.000003774 -0.000009289 42 1 -0.000012399 -0.000018288 0.000020240 43 1 0.000035929 -0.000001421 -0.000011286 44 1 0.000006485 0.000018886 -0.000028089 45 1 -0.000010241 -0.000012116 0.000018923 46 1 0.000024156 0.000002206 0.000007784 47 1 0.000010512 -0.000005053 0.000012503 48 1 -0.000005674 0.000015901 -0.000022721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264271 RMS 0.000061600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289872 RMS 0.000051221 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= -4.56D-06 DEPred=-8.73D-06 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 4.2426D-01 1.0459D-01 Trust test= 5.23D-01 RLast= 3.49D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00428 0.00681 0.00693 0.00855 Eigenvalues --- 0.00913 0.01088 0.01247 0.01475 0.01610 Eigenvalues --- 0.01660 0.01693 0.01726 0.01788 0.01803 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02182 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02370 0.02445 0.02492 Eigenvalues --- 0.02560 0.02577 0.02707 0.03811 0.04865 Eigenvalues --- 0.04902 0.05329 0.05475 0.05608 0.05667 Eigenvalues --- 0.05883 0.06738 0.07443 0.09169 0.12663 Eigenvalues --- 0.14139 0.15715 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16043 0.16156 0.16890 Eigenvalues --- 0.17427 0.18883 0.19984 0.21739 0.22233 Eigenvalues --- 0.22421 0.22543 0.23080 0.23467 0.23757 Eigenvalues --- 0.24086 0.24326 0.24545 0.24840 0.24971 Eigenvalues --- 0.24999 0.25000 0.25000 0.25228 0.25775 Eigenvalues --- 0.26688 0.27490 0.28443 0.29049 0.29506 Eigenvalues --- 0.29871 0.31380 0.32623 0.33109 0.34393 Eigenvalues --- 0.34513 0.34529 0.34613 0.34829 0.35157 Eigenvalues --- 0.35214 0.35358 0.35485 0.35491 0.35560 Eigenvalues --- 0.35617 0.35695 0.35723 0.35933 0.36021 Eigenvalues --- 0.36228 0.38774 0.40008 0.41926 0.42517 Eigenvalues --- 0.43042 0.43152 0.44295 0.45430 0.46188 Eigenvalues --- 0.46619 0.46815 0.47163 0.47501 0.47638 Eigenvalues --- 0.47802 0.48181 0.48326 0.49493 0.51934 Eigenvalues --- 0.52876 0.53229 0.54855 0.56196 0.60447 Eigenvalues --- 0.61826 0.65100 1.27808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.65275424D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67988 0.34527 0.11474 -0.11493 -0.04032 RFO-DIIS coefs: 0.01536 Iteration 1 RMS(Cart)= 0.00763569 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29851 -0.00002 -0.00002 -0.00011 -0.00014 3.29837 R2 3.24228 0.00004 -0.00006 0.00015 0.00009 3.24237 R3 2.55605 0.00001 -0.00001 -0.00001 -0.00002 2.55602 R4 2.53381 -0.00004 0.00004 -0.00004 -0.00000 2.53380 R5 2.65749 0.00009 -0.00014 0.00029 0.00015 2.65765 R6 1.83757 -0.00004 -0.00003 0.00005 0.00002 1.83759 R7 2.55733 0.00018 -0.00024 0.00047 0.00022 2.55755 R8 2.73909 -0.00013 -0.00003 -0.00001 -0.00003 2.73906 R9 2.53371 -0.00009 0.00010 -0.00023 -0.00013 2.53359 R10 2.45112 -0.00002 0.00000 -0.00001 -0.00001 2.45111 R11 2.60629 0.00004 -0.00009 0.00006 -0.00003 2.60626 R12 2.49814 -0.00007 0.00005 -0.00009 -0.00004 2.49810 R13 2.50051 0.00008 -0.00015 0.00025 0.00010 2.50061 R14 2.56113 0.00006 -0.00003 0.00000 -0.00003 2.56110 R15 2.19193 -0.00003 0.00000 -0.00004 -0.00004 2.19190 R16 2.94477 0.00008 -0.00045 0.00057 0.00013 2.94490 R17 2.92719 -0.00006 -0.00013 0.00006 -0.00007 2.92712 R18 2.90246 0.00007 0.00012 -0.00013 -0.00001 2.90245 R19 2.89506 0.00011 -0.00003 0.00016 0.00013 2.89519 R20 2.84851 0.00004 -0.00015 0.00024 0.00009 2.84860 R21 2.06638 -0.00000 0.00001 0.00004 0.00006 2.06643 R22 2.06293 0.00002 0.00003 -0.00001 0.00002 2.06295 R23 2.05801 -0.00000 0.00001 -0.00000 0.00001 2.05802 R24 2.63375 0.00001 0.00007 -0.00007 0.00000 2.63375 R25 2.63587 0.00003 -0.00004 -0.00000 -0.00004 2.63583 R26 2.06079 -0.00000 0.00006 -0.00009 -0.00003 2.06075 R27 2.06470 -0.00002 -0.00003 0.00003 -0.00000 2.06470 R28 2.06454 -0.00001 0.00001 -0.00001 0.00000 2.06454 R29 2.61516 -0.00003 0.00003 -0.00005 -0.00002 2.61514 R30 2.62791 0.00001 0.00000 0.00005 0.00005 2.62796 R31 2.04657 -0.00003 0.00000 -0.00003 -0.00003 2.04654 R32 2.58426 -0.00004 0.00005 -0.00007 -0.00002 2.58423 R33 2.78864 0.00004 -0.00006 0.00010 0.00004 2.78867 R34 2.61904 0.00004 -0.00006 0.00008 0.00003 2.61907 R35 2.04547 0.00001 -0.00001 0.00001 -0.00000 2.04546 R36 2.61732 -0.00001 -0.00003 -0.00002 -0.00005 2.61727 R37 2.04674 0.00001 -0.00002 0.00002 -0.00000 2.04674 R38 2.04150 0.00003 -0.00004 0.00008 0.00005 2.04155 R39 2.04062 0.00002 -0.00002 0.00003 0.00001 2.04063 R40 2.64643 -0.00000 -0.00000 -0.00004 -0.00004 2.64639 R41 2.64574 0.00012 -0.00012 0.00017 0.00004 2.64578 R42 2.04156 0.00004 -0.00006 0.00012 0.00006 2.04162 R43 2.61838 -0.00007 0.00005 -0.00011 -0.00006 2.61832 R44 2.04898 0.00002 -0.00001 0.00008 0.00006 2.04904 R45 2.61919 -0.00006 0.00005 -0.00006 -0.00001 2.61918 R46 2.04753 -0.00003 0.00004 -0.00004 -0.00000 2.04753 R47 2.64512 0.00008 -0.00007 0.00009 0.00002 2.64515 R48 2.04838 0.00002 -0.00001 0.00004 0.00002 2.04841 R49 2.64416 0.00001 -0.00002 -0.00001 -0.00003 2.64413 R50 2.04852 0.00003 -0.00003 0.00005 0.00003 2.04855 R51 2.71240 -0.00002 0.00003 0.00000 0.00004 2.71244 A1 1.56152 0.00005 -0.00011 0.00024 0.00013 1.56165 A2 1.87552 0.00000 -0.00038 0.00052 0.00014 1.87567 A3 2.09711 -0.00011 -0.00025 0.00031 0.00006 2.09717 A4 1.91080 0.00005 0.00012 -0.00015 -0.00003 1.91077 A5 2.26795 0.00005 0.00005 -0.00004 0.00000 2.26795 A6 1.95257 0.00005 -0.00014 0.00025 0.00012 1.95268 A7 1.79157 0.00012 -0.00056 0.00099 0.00043 1.79200 A8 1.79025 0.00029 -0.00070 0.00139 0.00069 1.79095 A9 1.87505 0.00009 -0.00042 0.00083 0.00041 1.87546 A10 1.90180 -0.00003 -0.00038 0.00036 -0.00002 1.90178 A11 1.92926 -0.00002 0.00008 0.00011 0.00020 1.92946 A12 1.92515 -0.00009 -0.00024 0.00005 -0.00019 1.92496 A13 1.91052 0.00002 0.00047 -0.00055 -0.00008 1.91044 A14 1.92158 0.00003 0.00045 -0.00075 -0.00030 1.92128 A15 1.94449 0.00008 0.00011 0.00010 0.00021 1.94470 A16 1.96026 -0.00007 -0.00054 0.00061 0.00007 1.96033 A17 1.85633 -0.00001 0.00007 -0.00012 -0.00004 1.85629 A18 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2.14105 0.00010 -0.00008 0.00034 0.00027 2.14131 A56 2.21378 0.00011 -0.00026 0.00039 0.00013 2.21391 A57 1.92127 -0.00004 0.00006 -0.00019 -0.00013 1.92113 A58 2.11054 0.00005 -0.00010 0.00027 0.00017 2.11071 A59 2.25129 -0.00001 0.00005 -0.00009 -0.00004 2.25125 A60 2.06841 -0.00001 0.00000 -0.00004 -0.00004 2.06837 A61 2.08415 0.00001 0.00001 0.00002 0.00003 2.08418 A62 2.13062 -0.00000 -0.00001 0.00002 0.00001 2.13064 A63 2.12166 -0.00009 0.00017 -0.00028 -0.00010 2.12155 A64 2.08421 0.00006 -0.00013 0.00021 0.00007 2.08428 A65 2.07732 0.00003 -0.00004 0.00007 0.00003 2.07735 A66 2.00368 -0.00026 0.00078 -0.00148 -0.00070 2.00298 A67 2.12336 0.00012 -0.00036 0.00069 0.00032 2.12369 A68 2.15612 0.00014 -0.00042 0.00080 0.00038 2.15650 A69 2.10739 -0.00002 0.00002 -0.00004 -0.00002 2.10738 A70 2.10181 -0.00000 0.00001 -0.00006 -0.00005 2.10176 A71 2.07391 0.00002 -0.00003 0.00010 0.00007 2.07398 A72 2.10739 -0.00002 0.00002 -0.00007 -0.00006 2.10733 A73 2.07728 0.00002 -0.00005 0.00004 -0.00000 2.07727 A74 2.09852 0.00000 0.00003 0.00003 0.00006 2.09858 A75 2.08871 -0.00000 0.00002 0.00002 0.00004 2.08875 A76 2.09934 -0.00001 0.00003 -0.00002 0.00001 2.09935 A77 2.09511 0.00001 -0.00004 -0.00001 -0.00005 2.09507 A78 2.08873 -0.00001 0.00004 0.00001 0.00005 2.08878 A79 2.09992 0.00000 -0.00000 -0.00001 -0.00001 2.09991 A80 2.09453 0.00001 -0.00004 -0.00000 -0.00004 2.09449 A81 2.09680 0.00002 -0.00006 0.00001 -0.00005 2.09675 A82 2.09259 -0.00001 0.00003 -0.00001 0.00002 2.09260 A83 2.09380 -0.00001 0.00003 0.00001 0.00004 2.09383 A84 3.14135 -0.00000 -0.00020 0.00068 0.00048 3.14183 A85 3.14101 0.00000 -0.00003 0.00010 0.00007 3.14108 D1 0.00680 0.00000 0.00007 -0.00004 0.00002 0.00682 D2 3.14026 -0.00001 0.00045 -0.00084 -0.00038 3.13988 D3 -0.00543 0.00001 -0.00045 0.00074 0.00029 -0.00515 D4 3.12305 0.00000 -0.00019 0.00018 -0.00001 3.12305 D5 -2.83712 -0.00001 0.00071 -0.00237 -0.00166 -2.83878 D6 -0.75139 -0.00008 -0.00003 -0.00164 -0.00166 -0.75306 D7 1.36247 -0.00008 0.00034 -0.00227 -0.00193 1.36055 D8 3.03421 0.00004 0.00023 0.00048 0.00071 3.03493 D9 0.00990 0.00004 0.00087 -0.00044 0.00043 0.01034 D10 -1.03154 0.00003 0.00096 0.00001 0.00097 -1.03058 D11 1.05414 -0.00001 0.00058 0.00028 0.00086 1.05500 D12 3.11768 0.00001 0.00068 0.00026 0.00093 3.11861 D13 1.96566 0.00003 0.00017 0.00114 0.00131 1.96697 D14 -2.23185 -0.00001 -0.00020 0.00141 0.00121 -2.23064 D15 -0.16830 0.00001 -0.00011 0.00139 0.00128 -0.16702 D16 -0.01621 -0.00003 -0.00089 0.00056 -0.00032 -0.01654 D17 3.13170 -0.00001 -0.00044 0.00033 -0.00011 3.13159 D18 -3.02545 -0.00002 -0.00014 -0.00050 -0.00065 -3.02610 D19 0.12246 -0.00000 0.00030 -0.00073 -0.00043 0.12203 D20 -0.00609 -0.00001 0.00034 -0.00067 -0.00033 -0.00642 D21 -3.13917 0.00001 -0.00006 0.00016 0.00010 -3.13907 D22 0.00176 0.00001 -0.00072 0.00129 0.00057 0.00233 D23 -3.12713 0.00001 -0.00014 0.00038 0.00024 -3.12690 D24 -0.00069 -0.00003 -0.00060 0.00020 -0.00041 -0.00109 D25 3.13501 -0.00001 -0.00026 0.00020 -0.00006 3.13494 D26 0.01460 0.00001 0.00047 -0.00040 0.00008 0.01467 D27 -3.13364 -0.00000 0.00000 -0.00015 -0.00015 -3.13379 D28 -0.00861 0.00001 0.00010 0.00012 0.00022 -0.00840 D29 3.13901 -0.00001 -0.00025 0.00012 -0.00013 3.13887 D30 -0.92218 0.00000 0.00492 0.00021 0.00513 -0.91705 D31 1.24817 0.00003 0.00445 0.00107 0.00552 1.25369 D32 -2.98868 -0.00002 0.00436 0.00073 0.00509 -2.98358 D33 -2.99291 0.00004 0.00576 -0.00074 0.00501 -2.98790 D34 -0.82257 0.00007 0.00529 0.00012 0.00541 -0.81716 D35 1.22377 0.00001 0.00520 -0.00022 0.00498 1.22875 D36 1.17337 0.00005 0.00505 0.00052 0.00556 1.17893 D37 -2.93947 0.00008 0.00458 0.00138 0.00596 -2.93351 D38 -0.89313 0.00002 0.00449 0.00104 0.00553 -0.88760 D39 1.23439 -0.00010 -0.00285 -0.00036 -0.00321 1.23119 D40 -0.84950 -0.00004 -0.00252 -0.00063 -0.00315 -0.85265 D41 -2.95644 -0.00005 -0.00249 -0.00069 -0.00318 -2.95962 D42 -2.99447 -0.00006 -0.00372 0.00089 -0.00283 -2.99730 D43 1.20483 -0.00000 -0.00339 0.00061 -0.00277 1.20205 D44 -0.90212 -0.00001 -0.00336 0.00056 -0.00280 -0.90492 D45 -0.88416 -0.00007 -0.00299 -0.00025 -0.00325 -0.88741 D46 -2.96805 -0.00002 -0.00266 -0.00053 -0.00319 -2.97124 D47 1.20819 -0.00003 -0.00263 -0.00059 -0.00322 1.20497 D48 -3.07000 0.00006 0.00007 0.00056 0.00063 -3.06937 D49 0.06608 0.00005 0.00017 0.00027 0.00044 0.06652 D50 1.15115 -0.00005 0.00024 -0.00018 0.00006 1.15120 D51 -1.99596 -0.00007 0.00034 -0.00047 -0.00013 -1.99609 D52 -0.96791 0.00003 -0.00006 0.00059 0.00054 -0.96738 D53 2.16817 0.00002 0.00005 0.00030 0.00035 2.16851 D54 1.11772 -0.00001 -0.00119 0.00117 -0.00002 1.11770 D55 -0.98443 -0.00002 -0.00119 0.00117 -0.00002 -0.98445 D56 -3.07252 -0.00002 -0.00123 0.00112 -0.00010 -3.07262 D57 -1.07204 0.00001 -0.00048 0.00012 -0.00036 -1.07240 D58 3.10900 -0.00000 -0.00048 0.00012 -0.00036 3.10864 D59 1.02092 -0.00000 -0.00052 0.00007 -0.00045 1.02047 D60 -3.12457 0.00002 -0.00081 0.00083 0.00002 -3.12455 D61 1.05647 0.00001 -0.00081 0.00083 0.00002 1.05649 D62 -1.03162 0.00000 -0.00084 0.00078 -0.00006 -1.03168 D63 1.92881 -0.00004 -0.00068 0.00043 -0.00024 1.92857 D64 -1.22188 -0.00005 -0.00025 -0.00045 -0.00070 -1.22258 D65 -2.17359 0.00003 -0.00102 0.00121 0.00019 -2.17340 D66 0.95891 0.00001 -0.00059 0.00032 -0.00027 0.95864 D67 -0.10643 0.00002 -0.00055 0.00054 -0.00000 -0.10643 D68 3.02607 0.00000 -0.00011 -0.00034 -0.00046 3.02561 D69 -0.00367 0.00001 0.00015 -0.00021 -0.00007 -0.00374 D70 3.13161 -0.00000 0.00002 -0.00010 -0.00008 3.13152 D71 -3.13997 0.00002 0.00005 0.00007 0.00012 -3.13986 D72 -0.00469 0.00001 -0.00008 0.00018 0.00010 -0.00460 D73 -3.13336 -0.00000 0.00004 -0.00008 -0.00004 -3.13340 D74 0.01568 0.00000 0.00011 -0.00003 0.00009 0.01577 D75 0.00306 -0.00001 0.00014 -0.00036 -0.00022 0.00284 D76 -3.13108 -0.00001 0.00021 -0.00030 -0.00009 -3.13117 D77 3.13825 -0.00001 -0.00015 0.00019 0.00004 3.13829 D78 -0.00172 -0.00001 -0.00013 0.00014 0.00001 -0.00170 D79 0.00284 0.00000 -0.00002 0.00008 0.00006 0.00290 D80 -3.13713 0.00000 0.00000 0.00003 0.00003 -3.13710 D81 0.00023 0.00001 -0.00008 0.00027 0.00019 0.00042 D82 -3.14093 0.00000 0.00002 0.00001 0.00003 -3.14091 D83 3.13425 0.00000 -0.00016 0.00022 0.00005 3.13430 D84 -0.00692 -0.00000 -0.00006 -0.00005 -0.00011 -0.00703 D85 0.00336 -0.00001 0.00076 -0.00130 -0.00054 0.00282 D86 -3.12377 -0.00001 0.00047 -0.00069 -0.00022 -3.12399 D87 3.13111 -0.00000 0.00012 -0.00030 -0.00018 3.13094 D88 0.00398 -0.00000 -0.00017 0.00031 0.00015 0.00413 D89 -2.93645 0.00001 -0.00040 0.00143 0.00103 -2.93542 D90 0.20633 0.00002 -0.00060 0.00200 0.00140 0.20773 D91 0.21947 0.00000 0.00026 0.00040 0.00066 0.22013 D92 -2.92093 0.00002 0.00006 0.00097 0.00103 -2.91991 D93 -3.14153 0.00001 -0.00013 0.00031 0.00019 -3.14135 D94 0.00080 -0.00001 0.00008 -0.00018 -0.00010 0.00070 D95 -0.00158 0.00001 -0.00015 0.00036 0.00021 -0.00136 D96 3.14076 -0.00001 0.00006 -0.00013 -0.00007 3.14068 D97 3.14007 -0.00001 0.00018 -0.00049 -0.00031 3.13976 D98 -0.00227 0.00000 -0.00003 0.00001 -0.00002 -0.00229 D99 -0.00194 -0.00001 0.00008 -0.00023 -0.00015 -0.00209 D100 3.13891 0.00001 -0.00013 0.00027 0.00014 3.13905 D101 -3.13122 0.00001 -0.00016 0.00048 0.00031 -3.13091 D102 0.02339 0.00001 -0.00009 0.00039 0.00030 0.02369 D103 0.00919 -0.00000 0.00004 -0.00009 -0.00006 0.00913 D104 -3.11938 -0.00001 0.00011 -0.00018 -0.00007 -3.11946 D105 3.13323 -0.00001 0.00015 -0.00046 -0.00030 3.13293 D106 -0.00607 -0.00001 0.00009 -0.00036 -0.00027 -0.00634 D107 -0.00721 0.00000 -0.00004 0.00010 0.00006 -0.00715 D108 3.13668 0.00001 -0.00011 0.00020 0.00009 3.13677 D109 -0.00503 0.00000 -0.00003 0.00007 0.00004 -0.00499 D110 -3.14003 -0.00000 0.00006 -0.00010 -0.00004 -3.14007 D111 3.12375 0.00000 -0.00009 0.00015 0.00006 3.12380 D112 -0.01125 0.00000 -0.00001 -0.00001 -0.00002 -0.01127 D113 0.00110 -0.00000 0.00004 -0.00008 -0.00004 0.00106 D114 -3.13877 0.00000 -0.00007 0.00015 0.00008 -3.13870 D115 3.14037 -0.00000 0.00010 -0.00018 -0.00008 3.14030 D116 0.00049 0.00000 -0.00001 0.00005 0.00004 0.00054 D117 -0.00121 -0.00000 0.00002 -0.00004 -0.00002 -0.00124 D118 -3.13982 -0.00001 0.00014 -0.00026 -0.00013 -3.13995 D119 3.13380 0.00000 -0.00007 0.00012 0.00006 3.13386 D120 -0.00480 -0.00000 0.00005 -0.00010 -0.00005 -0.00485 D121 0.00317 0.00000 -0.00003 0.00005 0.00003 0.00319 D122 -3.14142 0.00001 -0.00014 0.00027 0.00013 -3.14129 D123 -3.14014 -0.00000 0.00008 -0.00018 -0.00009 -3.14023 D124 -0.00153 0.00000 -0.00003 0.00004 0.00001 -0.00152 Item Value Threshold Converged? Maximum Force 0.000290 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.033561 0.000006 NO RMS Displacement 0.007636 0.000004 NO Predicted change in Energy=-2.303062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760067 -1.704841 2.594554 2 9 0 -3.548200 -0.993720 1.768424 3 9 0 -6.992790 -0.954188 -1.394643 4 8 0 -0.815498 0.236182 -1.268004 5 7 0 -2.115660 2.018392 0.702574 6 7 0 1.555198 -1.053997 0.249672 7 7 0 -1.845169 2.727598 -0.417938 8 7 0 -3.658519 3.568471 0.626008 9 7 0 8.630694 0.991945 -1.670624 10 6 0 -1.513498 -0.222599 -0.136551 11 6 0 -0.878877 -1.582114 0.284755 12 6 0 -1.363729 0.816135 1.002703 13 6 0 -2.998656 -0.431893 -0.467485 14 6 0 -0.816942 -2.559712 -0.893253 15 6 0 0.488492 -1.410688 0.895666 16 6 0 -3.942467 -0.802246 0.488820 17 6 0 -3.471613 -0.248543 -1.766799 18 6 0 2.657494 -0.985419 1.075720 19 6 0 -5.285961 -0.983955 0.211119 20 6 0 -4.811139 -0.420330 -2.098578 21 6 0 -3.202659 2.525793 1.301321 22 6 0 2.414686 -1.302786 2.383552 23 6 0 -5.696227 -0.785140 -1.097703 24 6 0 3.952534 -0.574429 0.499823 25 6 0 -2.797378 3.644556 -0.417743 26 6 0 5.149616 -0.716221 1.212592 27 6 0 3.989770 -0.027655 -0.788544 28 6 0 6.354746 -0.313062 0.660427 29 6 0 5.189666 0.377001 -1.352041 30 6 0 6.377886 0.236803 -0.626593 31 6 0 7.623951 0.654165 -1.203993 32 1 0 -1.531461 -2.000786 1.055867 33 1 0 -0.309080 1.079424 1.103366 34 1 0 -1.729447 0.426940 1.951819 35 1 0 -0.157375 -2.173486 -1.671069 36 1 0 -1.812418 -2.711739 -1.317130 37 1 0 -0.434035 -3.525706 -0.555897 38 1 0 -1.008828 1.184160 -1.365692 39 1 0 -2.758686 0.029960 -2.532973 40 1 0 -5.982544 -1.268224 0.989309 41 1 0 -5.165901 -0.275522 -3.111620 42 1 0 -3.612997 2.113922 2.211883 43 1 0 3.098710 -1.310353 3.219099 44 1 0 -2.865191 4.392239 -1.194655 45 1 0 5.149659 -1.155727 2.203831 46 1 0 3.064102 0.077839 -1.341711 47 1 0 7.277099 -0.427581 1.218226 48 1 0 5.210174 0.801951 -2.349115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444024 0.000000 3 F 8.751227 4.676725 0.000000 4 O 4.601014 4.266171 6.292213 0.000000 5 N 5.070686 3.501574 6.084484 2.958018 0.000000 6 N 2.560137 5.324933 8.705276 3.096466 4.808315 7 N 5.958933 4.639903 6.403710 2.826657 1.353398 8 N 7.155899 4.704345 5.971167 4.772232 2.188383 9 N 9.349394 12.809972 15.746646 9.484926 11.053045 10 C 3.850335 2.891984 5.669273 1.406367 2.467543 11 C 2.834849 3.110107 6.371389 2.391919 3.829863 12 C 3.660576 2.938335 6.369273 2.406868 1.449448 13 C 5.012433 2.370008 4.133463 2.419366 2.855278 14 C 3.922061 4.122696 6.400797 2.820897 5.019200 15 C 1.745423 4.150958 7.837313 3.015632 4.310160 16 C 5.230930 1.352589 3.588173 3.733992 3.367330 17 C 6.248946 3.613718 3.610419 2.745669 3.615993 18 C 2.534691 6.244241 9.961508 4.364289 5.652002 19 C 6.538723 2.333476 2.343635 4.864316 4.393907 20 C 7.396877 4.108224 2.353748 4.133522 4.589055 21 C 5.939185 3.567149 5.808922 4.188351 1.340716 22 C 1.715789 6.002492 10.143810 5.112374 5.863442 23 C 7.494155 3.587787 1.340830 4.989350 4.890936 24 C 3.982157 7.618804 11.114555 5.149411 6.602031 25 C 7.095450 5.182342 6.301132 4.033337 2.089081 26 C 4.706944 8.719974 12.421446 6.530161 7.779618 27 C 4.968831 8.018251 11.038226 4.836330 6.609540 28 C 6.080981 9.987957 13.520025 7.445328 8.785513 29 C 6.287370 9.379045 12.255044 6.007403 7.764239 30 C 6.760596 10.284817 13.445569 7.221924 8.779583 31 C 8.191872 11.677660 14.706198 8.450036 10.017792 32 H 2.776012 2.364140 6.076716 3.304089 4.076751 33 H 3.334494 3.902835 7.419407 2.567277 2.075097 34 H 3.339952 2.315118 6.388201 3.352454 2.059731 35 H 4.388265 4.971886 6.948813 2.530235 5.200087 36 H 4.788821 3.935121 5.470946 3.112314 5.152214 37 H 3.829722 4.638044 7.094609 3.847650 5.928629 38 H 5.211417 4.584131 6.354618 0.972410 2.489729 39 H 6.456214 4.491467 4.493548 2.327800 3.851768 40 H 6.944801 2.570682 2.608149 5.835843 5.082997 41 H 8.349879 5.191108 2.597329 4.752554 5.395747 42 H 5.818340 3.139791 5.817502 4.843709 2.128181 43 H 2.452534 6.810736 11.101884 6.151982 6.678555 44 H 8.042076 6.185054 6.757318 4.634591 3.129924 45 H 4.441026 8.710257 12.666045 7.040891 8.069304 46 H 4.897010 7.385372 10.109845 3.883530 5.897015 47 H 6.782136 10.854046 14.516684 8.491881 9.719702 48 H 7.108257 9.843154 12.365572 6.147977 8.028723 6 7 8 9 10 6 N 0.000000 7 N 5.129197 0.000000 8 N 6.977942 2.255023 0.000000 9 N 7.611574 10.692307 12.764708 0.000000 10 C 3.202700 2.982087 4.422083 10.331173 0.000000 11 C 2.490955 4.472261 5.862712 10.043965 1.558373 12 C 3.547476 2.429753 3.603237 10.347275 1.548967 13 C 4.651765 3.363832 4.199292 11.777803 1.535908 14 C 3.033233 5.407293 6.923679 10.123063 2.553407 15 C 1.297073 4.929193 6.485556 8.868706 2.546565 16 C 5.508620 4.204839 4.382078 12.882807 2.574291 17 C 5.475741 3.649953 4.508886 12.166096 2.548057 18 C 1.379172 6.024241 7.799498 6.865238 4.410065 19 C 6.841626 5.100038 4.852348 14.181622 3.864196 20 C 6.815134 4.640148 4.966129 13.522593 3.842275 21 C 6.046327 2.199854 1.323266 12.296886 3.531912 22 C 2.313884 6.499132 7.981349 7.767940 4.790444 23 C 7.380439 5.256620 5.106600 14.448078 4.328451 24 C 2.457597 6.734912 8.666469 5.389763 5.514188 25 C 6.439469 1.321936 1.355275 11.798597 4.084398 26 C 3.736462 7.965270 9.812538 4.832047 6.816226 27 C 2.838734 6.463380 8.569096 4.832787 5.545183 28 C 4.873742 8.811759 10.739318 3.509527 7.909022 29 C 4.221682 7.475745 9.611896 3.510032 6.838812 30 C 5.068760 8.594547 10.648871 2.595262 7.919920 31 C 6.469987 9.725289 11.795602 1.159901 9.241273 32 H 3.327735 4.962674 5.977105 10.938902 2.141059 33 H 2.959022 2.718532 4.200234 9.360675 2.164089 34 H 3.984893 3.304870 3.917692 10.989715 2.197687 35 H 2.806316 5.332880 7.106662 9.340777 2.828388 36 H 4.067409 5.513257 6.828244 11.086065 2.771090 37 H 3.273428 6.412031 7.881722 10.189264 3.500230 38 H 3.767356 1.994970 4.083219 9.646259 1.935058 39 H 5.246682 3.547554 4.828035 11.462419 2.712400 40 H 7.576973 5.921555 5.378355 15.024325 4.725809 41 H 7.554964 5.225123 5.569411 13.929429 4.711038 42 H 6.371516 3.227657 2.152390 12.893435 3.922036 43 H 3.356433 7.346769 8.728527 7.733875 5.806553 44 H 7.161523 2.101134 2.150065 11.997663 4.923757 45 H 4.092583 8.419116 10.118872 5.633960 7.123608 46 H 2.467862 5.654690 7.826242 5.650727 4.743110 47 H 5.837007 9.790197 11.657911 3.491809 8.896743 48 H 4.853564 7.564088 9.754932 3.492335 7.152126 11 12 13 14 15 11 C 0.000000 12 C 2.549927 0.000000 13 C 2.526329 2.528242 0.000000 14 C 1.532069 3.910238 3.077137 0.000000 15 C 1.507414 2.898434 3.869938 2.494923 0.000000 16 C 3.167874 3.087575 1.393722 3.842879 4.491005 17 C 3.565048 3.639623 1.394820 3.626550 4.911387 18 C 3.672545 4.406945 5.888965 4.292663 2.217621 19 C 4.448101 4.387576 2.448885 4.865673 5.830524 20 C 4.742647 4.799106 2.438379 4.688643 6.167041 21 C 4.827865 2.528590 3.452274 6.030768 5.411565 22 C 3.915422 4.546756 6.179898 4.770821 2.436323 23 C 5.074764 5.074084 2.792642 5.195992 6.528061 24 C 4.940063 5.518081 7.019619 5.350693 3.585472 25 C 5.611795 3.474620 4.081718 6.530022 6.170695 26 C 6.160631 6.694463 8.324532 6.590361 4.723219 27 C 5.222263 5.707933 7.007466 5.433853 4.124111 28 C 7.353701 7.808143 9.421912 7.674273 5.972693 29 C 6.583650 6.977439 8.275589 6.701799 5.508998 30 C 7.536552 7.932392 9.401702 7.723804 6.302100 31 C 8.917141 9.256033 10.703353 9.037380 7.719259 32 H 1.093510 2.822411 2.633380 2.149884 2.110471 33 H 2.842284 1.091668 3.462003 4.181832 2.622959 34 H 2.745700 1.089056 2.863829 4.224593 3.067831 35 H 2.166918 4.188339 3.543253 1.090503 2.754475 36 H 2.171080 4.246038 2.706799 1.092592 3.447229 37 H 2.163823 4.705863 4.019550 1.092507 2.726058 38 H 3.223839 2.422952 2.716214 3.778438 3.753524 39 H 3.751274 3.881363 2.130056 3.628423 4.937124 40 H 5.161622 5.067365 3.424220 5.647603 6.473281 41 H 5.623267 5.707528 3.422405 5.390002 7.022756 42 H 4.984969 2.864537 3.746678 6.269182 5.565744 43 H 4.950295 5.417354 7.179168 5.814178 3.495947 44 H 6.467380 4.457723 4.880455 7.253674 7.020726 45 H 6.340970 6.910512 8.605516 6.867564 4.847967 46 H 4.576890 5.064291 6.146636 4.713841 3.722276 47 H 8.290009 8.732536 10.413106 8.632371 6.867003 48 H 7.049651 7.379098 8.511627 7.053116 6.141552 16 17 18 19 20 16 C 0.000000 17 C 2.369833 0.000000 18 C 6.628536 6.796238 0.000000 19 C 1.383875 2.782957 7.990370 0.000000 20 C 2.755917 1.390654 8.134861 2.424424 0.000000 21 C 3.504756 4.145194 6.835269 4.224573 4.777673 22 C 6.652364 7.279104 1.367517 8.007564 8.548729 23 C 2.364957 2.384227 8.634150 1.385952 1.384998 24 C 7.898296 7.769281 1.475703 9.252073 9.142068 25 C 4.680506 4.175017 7.309086 5.292601 4.837741 26 C 9.121251 9.133514 2.510353 10.486939 10.500858 27 C 8.071681 7.528479 2.483495 9.378326 8.906535 28 C 10.310255 10.121902 3.780767 11.668677 11.502199 29 C 9.390168 8.693738 3.763257 10.678690 10.060276 30 C 10.432328 9.927147 4.270013 11.757437 11.304549 31 C 11.780017 11.146442 5.705350 13.090141 12.513444 32 H 2.751544 3.847335 4.310303 3.980429 4.817121 33 H 4.137614 4.472466 3.614541 5.461041 5.724529 34 H 2.923820 4.161675 4.691221 4.203505 5.159497 35 H 4.568626 3.833894 4.108508 5.591065 4.991376 36 H 3.383006 3.003742 5.355934 4.169686 3.854029 37 H 4.562649 4.629575 4.321201 5.530823 5.584108 38 H 3.998908 2.877296 4.910140 5.047863 4.191548 39 H 3.350394 1.082982 6.587007 3.865900 2.145698 40 H 2.151636 3.865315 8.645097 1.082413 3.409716 41 H 3.838932 2.163304 8.901870 3.399542 1.083088 42 H 3.403165 4.629378 7.086314 4.049531 5.141794 43 H 7.569067 8.315994 2.212313 8.913875 9.572645 44 H 5.565724 4.715077 8.035786 6.061336 5.269214 45 H 9.259210 9.534947 2.740899 10.625562 10.875156 46 H 7.295026 6.557651 2.672044 8.559336 7.927196 47 H 11.249492 11.156936 4.655345 12.615636 12.535020 48 H 9.715872 8.764477 4.630373 10.950484 10.098686 21 22 23 24 25 21 C 0.000000 22 C 6.883590 0.000000 23 C 4.789100 8.841607 0.000000 24 C 7.839042 2.538487 9.782387 0.000000 25 C 2.090709 7.712916 5.337404 8.012683 0.000000 26 C 8.959856 3.032333 11.089388 1.400410 9.210271 27 C 7.913196 3.764179 9.720489 1.400085 7.725802 28 C 9.990688 4.412798 12.187692 2.421720 10.029286 29 C 9.060285 4.947409 10.950705 2.421800 8.680018 30 C 10.037090 5.209440 12.126439 2.794502 9.789886 31 C 11.269210 6.620920 13.398136 4.229862 10.870361 32 H 4.831467 4.221614 4.843650 5.693670 5.970257 33 H 3.240983 3.838320 6.110864 4.610949 3.883981 34 H 2.645503 4.511339 5.148211 5.949449 4.136225 35 H 6.339723 4.879914 5.738915 4.915395 6.510765 36 H 6.018372 5.792116 4.340957 6.411247 6.494731 37 H 6.909065 4.657997 5.957762 5.391342 7.550970 38 H 3.704840 5.653510 5.091334 5.584612 3.186075 39 H 4.596532 7.260317 3.369501 7.389426 4.188198 40 H 4.713776 8.512261 2.161242 9.971296 6.021669 41 H 5.583523 9.418996 2.144019 9.812122 5.313557 42 H 1.080341 6.930824 4.868035 8.209485 3.150081 43 H 7.622410 1.079854 9.811297 2.943648 8.517136 44 H 3.134869 8.550671 5.901646 8.603512 1.080380 45 H 9.172205 2.744814 11.343312 2.162096 9.647320 46 H 7.228443 4.025600 8.806114 2.146162 6.923304 47 H 10.888281 5.076123 13.183269 3.404467 10.988803 48 H 9.331296 5.885814 11.092091 3.404780 8.713868 26 27 28 29 30 26 C 0.000000 27 C 2.413278 0.000000 28 C 1.385555 2.788205 0.000000 29 C 2.788204 1.386011 2.425618 0.000000 30 C 2.408216 2.408166 1.399752 1.399213 0.000000 31 C 3.720239 3.720854 2.454072 2.454482 1.435361 32 H 6.805252 6.146469 8.074469 7.524987 8.390187 33 H 5.747489 4.825460 6.822154 6.062890 6.958325 34 H 7.012472 6.358119 8.220065 7.667601 8.509595 35 H 6.213153 4.752078 7.162735 5.932757 7.043441 36 H 7.671473 6.414756 8.738819 7.653151 8.732229 37 H 6.495992 5.644513 7.608421 6.891369 7.782270 38 H 6.941572 5.175671 7.782612 6.250841 7.483802 39 H 8.782214 6.970510 9.662821 8.043093 9.335632 40 H 11.148074 10.205235 12.378579 11.532865 12.556133 41 H 11.193878 9.449044 12.122502 10.524242 11.819342 42 H 9.262379 8.449318 10.375604 9.654291 10.554537 43 H 2.930064 4.301221 4.259479 5.302318 5.285455 44 H 9.804505 8.166448 10.516103 9.001535 10.150114 45 H 1.084306 3.401793 2.131763 3.872348 3.385111 46 H 3.391808 1.083505 3.871653 2.146538 3.393792 47 H 2.146982 3.872157 1.083970 3.407492 2.157162 48 H 3.872244 2.147793 3.407438 1.084048 2.156391 31 32 33 34 35 31 C 0.000000 32 H 9.796801 0.000000 33 H 8.272711 3.314236 0.000000 34 H 9.874049 2.595339 1.778496 0.000000 35 H 8.292334 3.058449 4.278075 4.728524 0.000000 36 H 10.019340 2.493092 4.742546 4.532574 1.775994 37 H 9.100686 2.475380 4.896528 4.856969 1.774442 38 H 8.650544 4.034969 2.568436 3.478298 3.477358 39 H 10.485942 4.302300 4.508315 4.618473 3.516372 40 H 13.915562 4.511454 6.141063 4.678552 6.467589 41 H 12.964709 5.792550 6.571963 6.159634 5.546422 42 H 11.835037 4.753945 3.635225 2.541909 6.737990 43 H 6.625774 5.157010 4.669089 5.285383 5.938082 44 H 11.135322 6.907565 4.773819 5.187852 7.118145 45 H 4.583786 6.831494 6.000397 7.063317 6.649458 46 H 4.598189 5.584645 4.284849 5.826433 3.943965 47 H 2.675374 8.949417 7.735268 9.076686 8.165024 48 H 2.675718 8.055984 6.516041 8.172943 6.174428 36 37 38 39 40 36 H 0.000000 37 H 1.772557 0.000000 38 H 3.978209 4.813418 0.000000 39 H 3.144934 4.685680 2.399318 0.000000 40 H 4.979292 6.186262 6.024788 4.948233 0.000000 41 H 4.516768 6.283787 4.739219 2.494561 4.297672 42 H 6.243639 7.040725 4.521637 5.252276 4.306780 43 H 6.830844 5.624826 6.641895 8.318164 9.351092 44 H 7.182607 8.307370 3.710406 4.564200 6.821176 45 H 7.955430 6.664123 7.492898 9.294358 11.198825 46 H 5.618078 5.083306 4.220578 5.943590 9.438610 47 H 9.709003 8.497498 8.827849 10.723704 13.288236 48 H 7.920089 7.334940 6.307867 8.008277 11.862025 41 42 43 44 45 41 H 0.000000 42 H 6.038264 0.000000 43 H 10.461963 7.601786 0.000000 44 H 5.545811 4.165866 9.357825 0.000000 45 H 11.637851 9.352797 2.293703 10.323151 0.000000 46 H 8.425580 7.833091 4.767521 7.334316 4.294426 47 H 13.175695 11.226788 4.716112 11.485587 2.455119 48 H 10.459699 10.018598 6.318632 8.912601 4.956357 46 47 48 46 H 0.000000 47 H 4.955610 0.000000 48 H 2.478876 4.302307 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835081 0.0627411 0.0596968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3594383035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3173038593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000126 -0.000066 0.001036 Rot= 1.000000 0.000029 -0.000024 -0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2410 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438126 A.U. after 9 cycles NFock= 9 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 -0.000002670 -0.000020290 -0.000009013 2 9 -0.000030767 -0.000007606 0.000018235 3 9 0.000041243 0.000007593 0.000013058 4 8 0.000023638 0.000003770 0.000029288 5 7 -0.000020297 -0.000037197 -0.000061174 6 7 -0.000026175 0.000013745 0.000009006 7 7 0.000008958 -0.000012344 -0.000034829 8 7 0.000042633 -0.000026132 0.000034859 9 7 0.000017999 0.000002004 0.000013056 10 6 -0.000012152 0.000060322 -0.000012260 11 6 0.000009719 -0.000051972 0.000032567 12 6 0.000044639 0.000056649 0.000039827 13 6 -0.000001464 -0.000013028 -0.000048663 14 6 -0.000002988 -0.000028343 -0.000035784 15 6 -0.000016615 -0.000014320 0.000007695 16 6 -0.000064114 -0.000014446 0.000005933 17 6 -0.000027014 0.000006111 -0.000018144 18 6 -0.000002391 -0.000047178 0.000004147 19 6 0.000063363 0.000003119 0.000051869 20 6 0.000015358 0.000002086 0.000005606 21 6 -0.000041926 0.000013530 0.000055977 22 6 0.000011630 0.000034833 0.000010216 23 6 -0.000060394 0.000001283 -0.000046729 24 6 0.000034496 -0.000010865 0.000038166 25 6 0.000004039 0.000007449 0.000009283 26 6 0.000043201 -0.000014286 0.000022940 27 6 0.000020801 0.000062865 -0.000103565 28 6 -0.000017995 -0.000027366 0.000059097 29 6 -0.000039791 -0.000003564 -0.000011407 30 6 0.000014223 0.000009758 -0.000017776 31 6 -0.000060511 -0.000002340 -0.000018728 32 1 0.000033015 0.000022024 -0.000015580 33 1 0.000001334 0.000004384 0.000015404 34 1 -0.000001352 0.000008118 -0.000027078 35 1 -0.000000206 -0.000002642 -0.000001747 36 1 0.000007576 0.000004215 0.000000081 37 1 -0.000012196 0.000009444 -0.000001167 38 1 -0.000028268 0.000000185 0.000003125 39 1 0.000015550 0.000011973 0.000008371 40 1 -0.000012570 -0.000003923 0.000003810 41 1 -0.000008550 0.000003130 -0.000009958 42 1 -0.000004055 -0.000007131 -0.000003146 43 1 0.000020408 0.000003010 -0.000006222 44 1 0.000005782 -0.000007115 -0.000000091 45 1 -0.000003681 -0.000005337 -0.000004207 46 1 0.000022671 0.000002254 0.000002521 47 1 0.000002776 -0.000006481 0.000009025 48 1 -0.000006907 0.000010053 -0.000015897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103565 RMS 0.000026651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098044 RMS 0.000020292 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= -2.11D-06 DEPred=-2.30D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 4.2426D-01 5.8033D-02 Trust test= 9.17D-01 RLast= 1.93D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00336 0.00493 0.00681 0.00712 0.00739 Eigenvalues --- 0.00917 0.01084 0.01248 0.01477 0.01611 Eigenvalues --- 0.01656 0.01708 0.01753 0.01788 0.01812 Eigenvalues --- 0.02001 0.02091 0.02104 0.02154 0.02160 Eigenvalues --- 0.02179 0.02189 0.02191 0.02204 0.02210 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02380 0.02430 0.02498 Eigenvalues --- 0.02563 0.02568 0.02756 0.03825 0.04870 Eigenvalues --- 0.05024 0.05412 0.05549 0.05615 0.05686 Eigenvalues --- 0.05880 0.06740 0.07423 0.09231 0.12682 Eigenvalues --- 0.14599 0.15814 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16033 0.16076 0.16196 0.16911 Eigenvalues --- 0.17439 0.18917 0.20076 0.21879 0.22294 Eigenvalues --- 0.22463 0.22507 0.23205 0.23554 0.23984 Eigenvalues --- 0.24102 0.24277 0.24709 0.24910 0.24983 Eigenvalues --- 0.24999 0.25000 0.25208 0.25242 0.26191 Eigenvalues --- 0.26834 0.27450 0.28615 0.29081 0.29501 Eigenvalues --- 0.29736 0.31608 0.32723 0.33612 0.34495 Eigenvalues --- 0.34524 0.34564 0.34630 0.34844 0.35140 Eigenvalues --- 0.35272 0.35393 0.35483 0.35492 0.35562 Eigenvalues --- 0.35634 0.35702 0.35731 0.35940 0.36040 Eigenvalues --- 0.36228 0.38866 0.40181 0.41952 0.42526 Eigenvalues --- 0.43046 0.43215 0.44876 0.45730 0.46364 Eigenvalues --- 0.46650 0.46837 0.47306 0.47625 0.47713 Eigenvalues --- 0.47902 0.48192 0.48625 0.49556 0.51976 Eigenvalues --- 0.52935 0.53223 0.54861 0.56432 0.60261 Eigenvalues --- 0.62114 0.65336 1.28077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.45570642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34079 -0.04693 -0.13565 -0.12365 -0.00067 RFO-DIIS coefs: -0.00575 -0.02814 Iteration 1 RMS(Cart)= 0.00183814 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000192 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 3.29837 0.00001 -0.00027 0.00020 -0.00007 3.29830 R2 3.24237 0.00003 -0.00000 0.00014 0.00013 3.24251 R3 2.55602 0.00001 -0.00011 0.00012 0.00001 2.55603 R4 2.53380 -0.00004 0.00014 -0.00022 -0.00008 2.53372 R5 2.65765 -0.00003 0.00017 -0.00019 -0.00002 2.65763 R6 1.83759 0.00000 0.00004 -0.00001 0.00003 1.83762 R7 2.55755 0.00001 0.00008 -0.00000 0.00008 2.55763 R8 2.73906 -0.00005 0.00015 -0.00025 -0.00010 2.73896 R9 2.53359 0.00002 -0.00013 0.00014 0.00001 2.53359 R10 2.45111 0.00001 0.00008 -0.00008 -0.00001 2.45110 R11 2.60626 0.00002 -0.00009 0.00006 -0.00003 2.60623 R12 2.49810 -0.00001 0.00000 -0.00002 -0.00001 2.49808 R13 2.50061 -0.00003 0.00011 -0.00018 -0.00007 2.50054 R14 2.56110 0.00002 -0.00008 0.00005 -0.00003 2.56106 R15 2.19190 0.00001 -0.00003 0.00000 -0.00002 2.19187 R16 2.94490 0.00007 -0.00012 0.00034 0.00022 2.94511 R17 2.92712 0.00001 -0.00002 -0.00001 -0.00003 2.92710 R18 2.90245 0.00007 -0.00019 0.00040 0.00020 2.90265 R19 2.89519 0.00003 -0.00004 0.00019 0.00015 2.89534 R20 2.84860 0.00001 0.00007 -0.00000 0.00006 2.84866 R21 2.06643 -0.00004 0.00007 -0.00012 -0.00005 2.06638 R22 2.06295 0.00000 -0.00001 0.00003 0.00002 2.06298 R23 2.05802 -0.00003 0.00003 -0.00009 -0.00006 2.05796 R24 2.63375 0.00008 0.00001 0.00017 0.00017 2.63392 R25 2.63583 0.00002 -0.00013 0.00010 -0.00003 2.63580 R26 2.06075 -0.00000 -0.00004 0.00001 -0.00003 2.06073 R27 2.06470 -0.00001 0.00004 -0.00006 -0.00001 2.06469 R28 2.06454 -0.00001 0.00002 -0.00004 -0.00002 2.06452 R29 2.61514 -0.00004 0.00003 -0.00011 -0.00007 2.61507 R30 2.62796 -0.00001 0.00008 -0.00006 0.00002 2.62798 R31 2.04654 0.00001 0.00001 0.00001 0.00002 2.04656 R32 2.58423 -0.00001 0.00003 -0.00005 -0.00001 2.58422 R33 2.78867 0.00003 -0.00003 0.00012 0.00009 2.78876 R34 2.61907 0.00004 -0.00003 0.00011 0.00008 2.61915 R35 2.04546 0.00001 -0.00002 0.00004 0.00002 2.04549 R36 2.61727 0.00000 -0.00008 0.00003 -0.00004 2.61722 R37 2.04674 0.00001 -0.00003 0.00005 0.00002 2.04676 R38 2.04155 -0.00000 0.00002 -0.00000 0.00002 2.04157 R39 2.04063 0.00001 -0.00002 0.00003 0.00002 2.04065 R40 2.64639 0.00002 -0.00004 0.00003 -0.00001 2.64638 R41 2.64578 0.00010 -0.00012 0.00029 0.00016 2.64594 R42 2.04162 -0.00000 0.00002 -0.00001 0.00001 2.04163 R43 2.61832 -0.00004 0.00001 -0.00012 -0.00010 2.61822 R44 2.04904 -0.00000 0.00004 0.00000 0.00004 2.04908 R45 2.61918 -0.00005 0.00007 -0.00015 -0.00008 2.61910 R46 2.04753 -0.00002 0.00004 -0.00008 -0.00004 2.04749 R47 2.64515 0.00006 -0.00007 0.00017 0.00011 2.64525 R48 2.04841 0.00001 -0.00000 0.00003 0.00003 2.04844 R49 2.64413 0.00002 -0.00005 0.00006 0.00001 2.64414 R50 2.04855 0.00002 -0.00001 0.00007 0.00006 2.04861 R51 2.71244 -0.00004 0.00008 -0.00011 -0.00003 2.71241 A1 1.56165 0.00001 0.00008 -0.00001 0.00006 1.56172 A2 1.87567 -0.00003 -0.00002 -0.00016 -0.00017 1.87549 A3 2.09717 -0.00001 0.00017 -0.00014 0.00003 2.09720 A4 1.91077 0.00003 -0.00007 0.00018 0.00011 1.91088 A5 2.26795 -0.00002 -0.00005 -0.00000 -0.00005 2.26790 A6 1.95268 0.00001 -0.00002 0.00012 0.00010 1.95278 A7 1.79200 -0.00003 0.00018 -0.00017 0.00001 1.79201 A8 1.79095 0.00002 0.00017 0.00011 0.00028 1.79122 A9 1.87546 0.00000 0.00009 -0.00012 -0.00003 1.87543 A10 1.90178 -0.00002 0.00004 -0.00040 -0.00036 1.90141 A11 1.92946 -0.00001 0.00007 -0.00020 -0.00013 1.92933 A12 1.92496 0.00001 0.00021 -0.00004 0.00017 1.92514 A13 1.91044 0.00000 -0.00018 0.00035 0.00018 1.91061 A14 1.92128 0.00002 -0.00022 0.00039 0.00017 1.92144 A15 1.94470 -0.00001 -0.00009 0.00007 -0.00002 1.94468 A16 1.96033 0.00001 0.00027 -0.00022 0.00005 1.96037 A17 1.85629 0.00000 0.00009 -0.00003 0.00006 1.85635 A18 1.92571 -0.00000 0.00006 -0.00004 0.00003 1.92574 A19 1.89866 0.00000 -0.00022 0.00025 0.00003 1.89870 A20 1.87454 -0.00000 -0.00013 -0.00002 -0.00015 1.87439 A21 1.93240 -0.00005 0.00012 -0.00033 -0.00021 1.93220 A22 1.89676 0.00001 0.00008 0.00005 0.00014 1.89690 A23 1.87829 0.00001 -0.00019 0.00010 -0.00009 1.87820 A24 1.89966 0.00001 0.00001 0.00002 0.00003 1.89969 A25 1.94858 0.00002 -0.00005 0.00011 0.00006 1.94865 A26 1.90737 -0.00001 0.00003 0.00005 0.00008 1.90745 A27 2.14502 0.00008 -0.00030 0.00045 0.00015 2.14517 A28 2.10677 -0.00006 0.00018 -0.00033 -0.00015 2.10662 A29 2.03139 -0.00001 0.00012 -0.00012 -0.00000 2.03138 A30 1.92504 0.00001 -0.00003 -0.00003 -0.00007 1.92498 A31 1.92864 -0.00000 -0.00003 0.00005 0.00002 1.92865 A32 1.91871 -0.00001 0.00005 -0.00005 -0.00000 1.91871 A33 1.90036 -0.00000 -0.00001 0.00004 0.00003 1.90039 A34 1.89803 0.00000 0.00001 0.00003 0.00004 1.89807 A35 1.89241 0.00000 0.00003 -0.00004 -0.00001 1.89240 A36 1.98575 -0.00002 0.00000 -0.00009 -0.00008 1.98567 A37 2.11348 0.00004 -0.00003 0.00018 0.00015 2.11363 A38 2.18392 -0.00002 0.00003 -0.00009 -0.00007 2.18385 A39 2.08214 0.00005 -0.00007 0.00025 0.00017 2.08231 A40 2.04231 -0.00004 0.00018 -0.00028 -0.00010 2.04221 A41 2.15871 -0.00001 -0.00010 0.00003 -0.00007 2.15864 A42 2.13249 0.00001 -0.00005 0.00009 0.00004 2.13253 A43 2.05965 -0.00002 0.00011 -0.00025 -0.00014 2.05951 A44 2.09102 0.00001 -0.00006 0.00016 0.00010 2.09112 A45 2.00353 -0.00000 0.00004 -0.00004 0.00000 2.00353 A46 2.07317 0.00005 -0.00002 0.00018 0.00016 2.07333 A47 2.20641 -0.00004 -0.00002 -0.00015 -0.00017 2.20624 A48 2.04659 0.00001 -0.00001 0.00007 0.00006 2.04665 A49 2.11178 0.00000 -0.00002 0.00005 0.00003 2.11182 A50 2.12481 -0.00001 0.00003 -0.00012 -0.00009 2.12471 A51 2.06654 -0.00000 -0.00004 0.00002 -0.00002 2.06652 A52 2.12015 0.00001 -0.00003 0.00008 0.00005 2.12020 A53 2.09649 -0.00000 0.00008 -0.00010 -0.00003 2.09646 A54 1.92794 -0.00003 -0.00005 -0.00018 -0.00023 1.92771 A55 2.14131 0.00002 0.00017 0.00003 0.00020 2.14151 A56 2.21391 0.00002 -0.00012 0.00015 0.00003 2.21394 A57 1.92113 -0.00000 -0.00009 0.00001 -0.00008 1.92105 A58 2.11071 0.00002 0.00002 0.00019 0.00021 2.11092 A59 2.25125 -0.00002 0.00006 -0.00019 -0.00013 2.25112 A60 2.06837 -0.00000 -0.00007 0.00003 -0.00004 2.06833 A61 2.08418 0.00000 -0.00001 0.00005 0.00004 2.08422 A62 2.13064 0.00000 0.00007 -0.00008 -0.00001 2.13063 A63 2.12155 -0.00006 0.00006 -0.00025 -0.00020 2.12136 A64 2.08428 0.00003 -0.00002 0.00011 0.00010 2.08438 A65 2.07735 0.00002 -0.00004 0.00014 0.00010 2.07745 A66 2.00298 0.00000 -0.00022 0.00005 -0.00017 2.00282 A67 2.12369 -0.00001 0.00012 -0.00010 0.00002 2.12371 A68 2.15650 0.00001 0.00010 0.00005 0.00015 2.15665 A69 2.10738 -0.00002 0.00002 -0.00008 -0.00006 2.10732 A70 2.10176 0.00000 -0.00003 -0.00001 -0.00004 2.10171 A71 2.07398 0.00001 0.00001 0.00009 0.00011 2.07409 A72 2.10733 -0.00001 0.00000 -0.00008 -0.00008 2.10726 A73 2.07727 0.00001 -0.00000 0.00003 0.00003 2.07730 A74 2.09858 -0.00000 0.00000 0.00005 0.00005 2.09863 A75 2.08875 -0.00001 0.00005 -0.00005 0.00000 2.08875 A76 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A77 2.09507 0.00001 -0.00006 0.00005 -0.00000 2.09506 A78 2.08878 -0.00002 0.00006 -0.00007 -0.00001 2.08877 A79 2.09991 0.00000 -0.00002 0.00002 0.00000 2.09991 A80 2.09449 0.00002 -0.00004 0.00005 0.00001 2.09450 A81 2.09675 0.00004 -0.00010 0.00015 0.00005 2.09679 A82 2.09260 -0.00001 0.00006 -0.00006 -0.00000 2.09260 A83 2.09383 -0.00003 0.00004 -0.00009 -0.00005 2.09379 A84 3.14183 -0.00004 0.00021 -0.00274 -0.00253 3.13930 A85 3.14108 -0.00001 0.00004 -0.00038 -0.00034 3.14074 D1 0.00682 0.00000 -0.00005 0.00026 0.00021 0.00703 D2 3.13988 0.00000 -0.00009 0.00017 0.00007 3.13995 D3 -0.00515 -0.00001 0.00025 -0.00061 -0.00036 -0.00551 D4 3.12305 -0.00000 -0.00010 -0.00009 -0.00019 3.12286 D5 -2.83878 -0.00001 -0.00151 0.00009 -0.00141 -2.84019 D6 -0.75306 -0.00001 -0.00118 -0.00024 -0.00143 -0.75448 D7 1.36055 -0.00001 -0.00139 -0.00014 -0.00153 1.35901 D8 3.03493 0.00001 0.00005 0.00108 0.00113 3.03606 D9 0.01034 0.00001 -0.00034 0.00083 0.00049 0.01083 D10 -1.03058 0.00001 0.00093 0.00055 0.00148 -1.02910 D11 1.05500 0.00000 0.00107 0.00041 0.00147 1.05647 D12 3.11861 0.00001 0.00104 0.00055 0.00159 3.12021 D13 1.96697 0.00002 0.00141 0.00086 0.00227 1.96925 D14 -2.23064 0.00002 0.00155 0.00072 0.00227 -2.22837 D15 -0.16702 0.00002 0.00152 0.00086 0.00239 -0.16464 D16 -0.01654 -0.00001 0.00039 -0.00099 -0.00060 -0.01714 D17 3.13159 -0.00000 0.00017 -0.00032 -0.00015 3.13143 D18 -3.02610 -0.00002 -0.00007 -0.00126 -0.00133 -3.02742 D19 0.12203 -0.00001 -0.00029 -0.00059 -0.00088 0.12115 D20 -0.00642 0.00000 -0.00017 0.00017 0.00000 -0.00641 D21 -3.13907 0.00001 -0.00012 0.00027 0.00015 -3.13892 D22 0.00233 -0.00001 0.00037 -0.00067 -0.00030 0.00203 D23 -3.12690 -0.00000 0.00013 -0.00008 0.00006 -3.12684 D24 -0.00109 -0.00000 0.00020 -0.00043 -0.00024 -0.00133 D25 3.13494 0.00000 0.00007 -0.00008 -0.00001 3.13493 D26 0.01467 0.00001 -0.00024 0.00067 0.00042 0.01510 D27 -3.13379 0.00000 -0.00001 -0.00003 -0.00005 -3.13384 D28 -0.00840 -0.00001 0.00002 -0.00013 -0.00011 -0.00850 D29 3.13887 -0.00001 0.00015 -0.00049 -0.00034 3.13853 D30 -0.91705 -0.00001 -0.00080 -0.00008 -0.00088 -0.91793 D31 1.25369 -0.00001 -0.00058 -0.00024 -0.00083 1.25287 D32 -2.98358 -0.00001 -0.00054 -0.00040 -0.00094 -2.98453 D33 -2.98790 0.00001 -0.00102 0.00050 -0.00052 -2.98842 D34 -0.81716 0.00001 -0.00080 0.00033 -0.00047 -0.81762 D35 1.22875 0.00001 -0.00076 0.00018 -0.00058 1.22817 D36 1.17893 -0.00002 -0.00076 -0.00019 -0.00095 1.17798 D37 -2.93351 -0.00003 -0.00055 -0.00035 -0.00090 -2.93441 D38 -0.88760 -0.00002 -0.00051 -0.00051 -0.00101 -0.88862 D39 1.23119 -0.00000 0.00013 0.00012 0.00025 1.23143 D40 -0.85265 0.00000 -0.00005 0.00024 0.00019 -0.85246 D41 -2.95962 -0.00001 -0.00006 0.00009 0.00003 -2.95959 D42 -2.99730 -0.00001 0.00038 -0.00029 0.00009 -2.99721 D43 1.20205 -0.00000 0.00020 -0.00017 0.00003 1.20208 D44 -0.90492 -0.00002 0.00019 -0.00032 -0.00013 -0.90505 D45 -0.88741 0.00002 0.00016 0.00037 0.00053 -0.88688 D46 -2.97124 0.00002 -0.00002 0.00050 0.00047 -2.97077 D47 1.20497 0.00001 -0.00003 0.00035 0.00031 1.20528 D48 -3.06937 0.00001 -0.00038 0.00046 0.00008 -3.06929 D49 0.06652 0.00000 -0.00019 -0.00009 -0.00028 0.06624 D50 1.15120 0.00001 -0.00042 0.00051 0.00009 1.15129 D51 -1.99609 0.00001 -0.00024 -0.00004 -0.00028 -1.99637 D52 -0.96738 -0.00002 -0.00043 0.00009 -0.00035 -0.96772 D53 2.16851 -0.00002 -0.00024 -0.00047 -0.00071 2.16780 D54 1.11770 0.00000 0.00023 0.00048 0.00071 1.11841 D55 -0.98445 0.00000 0.00029 0.00042 0.00071 -0.98374 D56 -3.07262 0.00001 0.00025 0.00046 0.00071 -3.07190 D57 -1.07240 0.00000 -0.00009 0.00074 0.00065 -1.07175 D58 3.10864 -0.00000 -0.00004 0.00068 0.00065 3.10929 D59 1.02047 0.00000 -0.00008 0.00073 0.00065 1.02112 D60 -3.12455 0.00000 0.00016 0.00064 0.00079 -3.12375 D61 1.05649 0.00000 0.00021 0.00058 0.00079 1.05728 D62 -1.03168 0.00001 0.00017 0.00062 0.00079 -1.03088 D63 1.92857 0.00001 0.00021 0.00075 0.00097 1.92953 D64 -1.22258 0.00001 0.00016 0.00065 0.00081 -1.22177 D65 -2.17340 0.00001 0.00034 0.00065 0.00099 -2.17241 D66 0.95864 0.00000 0.00029 0.00054 0.00083 0.95947 D67 -0.10643 0.00001 0.00004 0.00092 0.00096 -0.10547 D68 3.02561 0.00000 -0.00001 0.00081 0.00080 3.02641 D69 -0.00374 -0.00000 -0.00023 0.00005 -0.00019 -0.00392 D70 3.13152 -0.00000 -0.00002 -0.00024 -0.00026 3.13127 D71 -3.13986 0.00000 -0.00042 0.00058 0.00016 -3.13969 D72 -0.00460 0.00000 -0.00020 0.00030 0.00009 -0.00450 D73 -3.13340 0.00000 0.00001 0.00012 0.00013 -3.13328 D74 0.01577 -0.00000 0.00007 0.00006 0.00013 0.01590 D75 0.00284 -0.00000 0.00018 -0.00039 -0.00021 0.00263 D76 -3.13117 -0.00001 0.00025 -0.00046 -0.00022 -3.13138 D77 3.13829 -0.00000 0.00029 -0.00031 -0.00003 3.13826 D78 -0.00170 -0.00000 0.00020 -0.00024 -0.00004 -0.00174 D79 0.00290 0.00000 0.00008 -0.00004 0.00004 0.00294 D80 -3.13710 0.00000 -0.00000 0.00003 0.00003 -3.13706 D81 0.00042 0.00000 -0.00004 0.00024 0.00020 0.00062 D82 -3.14091 0.00000 -0.00007 0.00011 0.00003 -3.14088 D83 3.13430 0.00000 -0.00011 0.00030 0.00020 3.13450 D84 -0.00703 0.00000 -0.00014 0.00017 0.00004 -0.00699 D85 0.00282 0.00001 -0.00040 0.00085 0.00045 0.00327 D86 -3.12399 0.00000 -0.00002 0.00027 0.00025 -3.12374 D87 3.13094 0.00000 -0.00014 0.00021 0.00007 3.13101 D88 0.00413 -0.00000 0.00024 -0.00037 -0.00013 0.00400 D89 -2.93542 0.00001 0.00098 0.00053 0.00152 -2.93390 D90 0.20773 0.00001 0.00105 0.00077 0.00183 0.20956 D91 0.22013 0.00002 0.00071 0.00120 0.00191 0.22204 D92 -2.91991 0.00002 0.00078 0.00144 0.00223 -2.91768 D93 -3.14135 0.00000 0.00007 0.00002 0.00009 -3.14126 D94 0.00070 -0.00000 0.00008 -0.00014 -0.00006 0.00064 D95 -0.00136 0.00000 0.00015 -0.00006 0.00010 -0.00127 D96 3.14068 -0.00000 0.00016 -0.00021 -0.00005 3.14063 D97 3.13976 -0.00000 -0.00009 -0.00011 -0.00020 3.13956 D98 -0.00229 -0.00000 -0.00010 0.00004 -0.00005 -0.00234 D99 -0.00209 -0.00000 -0.00006 0.00001 -0.00004 -0.00213 D100 3.13905 0.00000 -0.00006 0.00017 0.00011 3.13915 D101 -3.13091 0.00000 0.00008 0.00026 0.00033 -3.13058 D102 0.02369 0.00000 0.00012 0.00024 0.00037 0.02405 D103 0.00913 0.00000 0.00001 0.00001 0.00002 0.00916 D104 -3.11946 0.00000 0.00006 0.00000 0.00006 -3.11940 D105 3.13293 -0.00000 -0.00008 -0.00024 -0.00032 3.13261 D106 -0.00634 -0.00000 -0.00009 -0.00021 -0.00030 -0.00664 D107 -0.00715 -0.00000 -0.00002 0.00000 -0.00001 -0.00716 D108 3.13677 0.00000 -0.00002 0.00002 0.00000 3.13678 D109 -0.00499 -0.00000 0.00000 0.00001 0.00001 -0.00498 D110 -3.14007 -0.00000 -0.00000 -0.00003 -0.00003 -3.14010 D111 3.12380 -0.00000 -0.00004 0.00002 -0.00002 3.12378 D112 -0.01127 -0.00000 -0.00004 -0.00002 -0.00006 -0.01134 D113 0.00106 -0.00000 0.00001 -0.00004 -0.00003 0.00103 D114 -3.13870 0.00000 0.00002 0.00008 0.00010 -3.13860 D115 3.14030 -0.00000 0.00001 -0.00006 -0.00005 3.14025 D116 0.00054 0.00000 0.00002 0.00006 0.00008 0.00062 D117 -0.00124 -0.00000 -0.00001 -0.00005 -0.00006 -0.00129 D118 -3.13995 -0.00000 0.00000 -0.00016 -0.00015 -3.14010 D119 3.13386 -0.00000 -0.00001 -0.00001 -0.00002 3.13384 D120 -0.00485 -0.00000 0.00000 -0.00012 -0.00011 -0.00497 D121 0.00319 0.00000 0.00000 0.00006 0.00006 0.00326 D122 -3.14129 0.00000 -0.00001 0.00017 0.00016 -3.14112 D123 -3.14023 -0.00000 -0.00001 -0.00006 -0.00006 -3.14029 D124 -0.00152 0.00000 -0.00002 0.00005 0.00004 -0.00149 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.009357 0.000006 NO RMS Displacement 0.001838 0.000004 NO Predicted change in Energy=-4.123637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761230 -1.705796 2.595277 2 9 0 -3.549980 -0.993788 1.768442 3 9 0 -6.992370 -0.953068 -1.396823 4 8 0 -0.815021 0.235409 -1.266898 5 7 0 -2.115895 2.018131 0.702027 6 7 0 1.555020 -1.054282 0.250241 7 7 0 -1.846500 2.725715 -0.419824 8 7 0 -3.657234 3.569462 0.626030 9 7 0 8.631096 0.993750 -1.668668 10 6 0 -1.513495 -0.223086 -0.135637 11 6 0 -0.878980 -1.582599 0.286262 12 6 0 -1.363870 0.816230 1.003085 13 6 0 -2.998619 -0.432244 -0.467307 14 6 0 -0.817701 -2.560923 -0.891280 15 6 0 0.488652 -1.411182 0.896668 16 6 0 -3.943190 -0.802245 0.488516 17 6 0 -3.470763 -0.248664 -1.766869 18 6 0 2.657801 -0.985895 1.075631 19 6 0 -5.286530 -0.983453 0.209940 20 6 0 -4.810131 -0.420105 -2.099514 21 6 0 -3.201698 2.526949 1.301748 22 6 0 2.415721 -1.303278 2.383586 23 6 0 -5.695941 -0.784575 -1.099186 24 6 0 3.952604 -0.574639 0.499275 25 6 0 -2.797703 3.643706 -0.419155 26 6 0 5.150087 -0.718403 1.210963 27 6 0 3.989107 -0.025317 -0.788123 28 6 0 6.354949 -0.314686 0.658754 29 6 0 5.188766 0.379899 -1.351620 30 6 0 6.377406 0.237763 -0.627232 31 6 0 7.623201 0.655899 -1.204611 32 1 0 -1.531289 -2.000686 1.057885 33 1 0 -0.309229 1.079599 1.103763 34 1 0 -1.729821 0.427655 1.952327 35 1 0 -0.157762 -2.175572 -1.669195 36 1 0 -1.813247 -2.712414 -1.315169 37 1 0 -0.435580 -3.527023 -0.553376 38 1 0 -1.009435 1.183084 -1.365521 39 1 0 -2.757205 0.029755 -2.532499 40 1 0 -5.983773 -1.267417 0.987667 41 1 0 -5.164267 -0.275148 -3.112766 42 1 0 -3.611187 2.116526 2.213355 43 1 0 3.100299 -1.310732 3.218693 44 1 0 -2.866007 4.390542 -1.196846 45 1 0 5.150542 -1.159929 2.201327 46 1 0 3.063098 0.081678 -1.340393 47 1 0 7.277666 -0.430692 1.215680 48 1 0 5.208777 0.806903 -2.347858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447150 0.000000 3 F 8.753387 4.676603 0.000000 4 O 4.601004 4.266640 6.291980 0.000000 5 N 5.072462 3.502213 6.083848 2.957538 0.000000 6 N 2.560032 5.326314 8.705226 3.095499 4.808269 7 N 5.960652 4.639510 6.400622 2.825439 1.353439 8 N 7.157451 4.705301 5.972298 4.772553 2.188180 9 N 9.348988 12.811817 15.746641 9.485021 11.052934 10 C 3.851064 2.892538 5.669351 1.406355 2.467310 11 C 2.834963 3.110916 6.372019 2.391977 3.829892 12 C 3.662204 2.939561 6.369458 2.406535 1.449394 13 C 5.013763 2.370212 4.133438 2.419341 2.854975 14 C 3.921779 4.122546 6.400571 2.821448 5.019130 15 C 1.745385 4.152681 7.838090 3.015268 4.310653 16 C 5.233202 1.352595 3.588141 3.734120 3.367360 17 C 6.249905 3.613850 3.610379 2.745408 3.615173 18 C 2.534672 6.246327 9.961923 4.363429 5.652603 19 C 6.541178 2.333375 2.343609 4.864264 4.393697 20 C 7.398251 4.108306 2.353719 4.133261 4.588303 21 C 5.940888 3.568570 5.810508 4.188714 1.340720 22 C 1.715860 6.005313 10.145262 5.111878 5.864721 23 C 7.496183 3.587787 1.340786 4.989176 4.890425 24 C 3.982162 7.620711 11.114444 5.148378 6.602290 25 C 7.097180 5.182456 6.299318 4.033135 2.089116 26 C 4.706734 8.722259 12.421550 6.529324 7.780882 27 C 4.968963 8.019464 11.037395 4.834961 6.608121 28 C 6.080708 9.990006 13.519759 7.444408 8.786302 29 C 6.287384 9.380164 12.253935 6.006122 7.762689 30 C 6.760431 10.286349 13.444749 7.220816 8.779112 31 C 8.191667 11.679063 14.705124 8.448922 10.017033 32 H 2.776000 2.365132 6.078364 3.304207 4.076676 33 H 3.336004 3.904254 7.419505 2.566811 2.075157 34 H 3.342205 2.316741 6.388867 3.352197 2.059591 35 H 4.387591 4.972033 6.948423 2.531139 5.200396 36 H 4.788820 3.934283 5.470401 3.112627 5.151575 37 H 3.829261 4.637630 7.094233 3.848244 5.928593 38 H 5.212370 4.584197 6.352924 0.972425 2.489238 39 H 6.456439 4.491573 4.493587 2.327256 3.850594 40 H 6.947780 2.570570 2.608041 5.835885 5.083000 41 H 8.351049 5.191201 2.597306 4.752246 5.394844 42 H 5.820141 3.142570 5.821357 4.844513 2.128308 43 H 2.452747 6.813948 11.103733 6.151488 6.680091 44 H 8.043779 6.184801 6.754335 4.634283 3.129971 45 H 4.440634 8.712869 12.666484 7.040135 8.071498 46 H 4.897260 7.386088 10.108726 3.881861 5.894344 47 H 6.781823 10.856360 14.516611 8.491082 9.721089 48 H 7.108370 9.843894 12.364059 6.146643 8.026188 6 7 8 9 10 6 N 0.000000 7 N 5.129104 0.000000 8 N 6.977666 2.254879 0.000000 9 N 7.612325 10.692956 12.763345 0.000000 10 C 3.202433 2.981121 4.422576 10.331679 0.000000 11 C 2.490938 4.471713 5.863264 10.044943 1.558488 12 C 3.547606 2.429759 3.603051 10.347420 1.548953 13 C 4.651606 3.361896 4.200335 11.778243 1.536016 14 C 3.033619 5.406407 6.924362 10.125206 2.553548 15 C 1.297069 4.929503 6.486018 8.869275 2.546727 16 C 5.509139 4.203296 4.383207 12.883777 2.574570 17 C 5.475057 3.646875 4.509859 12.165863 2.548033 18 C 1.379155 6.025044 7.799557 6.865160 4.410074 19 C 6.842035 5.097875 4.853531 14.182341 3.864372 20 C 6.814593 4.636879 4.967334 13.522247 3.842321 21 C 6.046260 2.199973 1.323231 12.295897 3.532535 22 C 2.313864 6.500648 7.982067 7.767109 4.790829 23 C 7.380389 5.253748 5.107870 14.448209 4.328574 24 C 2.457739 6.735479 8.665983 5.389630 5.514067 25 C 6.439362 1.321928 1.355256 11.798346 4.084318 26 C 3.736350 7.967035 9.813095 4.831269 6.816304 27 C 2.839322 6.462052 8.566726 4.833417 5.544680 28 C 4.873726 8.813123 10.739250 3.508524 7.908974 29 C 4.222196 7.474360 9.609169 3.510978 6.838311 30 C 5.068998 8.594507 10.647295 2.595231 7.919619 31 C 6.470250 9.724982 11.793571 1.159889 9.240917 32 H 3.327653 4.962041 5.977683 10.939598 2.141185 33 H 2.959286 2.719231 4.199617 9.360724 2.164107 34 H 3.985401 3.304813 3.917261 10.990026 2.197693 35 H 2.806269 5.332483 7.107727 9.342838 2.828783 36 H 4.067571 5.511442 6.828653 11.088052 2.770902 37 H 3.274559 6.411338 7.882268 10.192442 3.500343 38 H 3.767350 1.993672 4.083125 9.647154 1.934943 39 H 5.245385 3.544147 4.828652 11.461627 2.712137 40 H 7.577772 5.919726 5.379494 15.025425 4.726080 41 H 7.554184 5.221561 5.570528 13.928659 4.711066 42 H 6.371620 3.227827 2.152381 12.892022 3.923247 43 H 3.356390 7.348641 8.729401 7.732183 5.807030 44 H 7.161400 2.101144 2.150137 11.997674 4.923517 45 H 4.092148 8.421832 10.120554 5.632890 7.123796 46 H 2.468769 5.651772 7.822680 5.651746 4.742312 47 H 5.836918 9.792251 11.658515 3.490025 8.896835 48 H 4.854284 7.561487 9.750994 3.494063 7.151485 11 12 13 14 15 11 C 0.000000 12 C 2.550164 0.000000 13 C 2.526668 2.528467 0.000000 14 C 1.532149 3.910509 3.076919 0.000000 15 C 1.507447 2.899056 3.870375 2.495039 0.000000 16 C 3.168476 3.088225 1.393812 3.842586 4.492061 17 C 3.565399 3.639457 1.394806 3.626559 4.911501 18 C 3.672598 4.407579 5.889166 4.292850 2.217680 19 C 4.448741 4.388074 2.448883 4.865339 5.831575 20 C 4.743128 4.799099 2.438405 4.688541 6.167368 21 C 4.828521 2.528512 3.453639 6.031522 5.412176 22 C 3.915590 4.547902 6.180726 4.770896 2.436425 23 C 5.075374 5.074344 2.792661 5.195754 6.528802 24 C 4.940199 5.518445 7.019548 5.351148 3.585623 25 C 5.611895 3.474659 4.081183 6.529986 6.171175 26 C 6.160484 6.695517 8.324656 6.590054 4.723104 27 C 5.222806 5.707099 7.006913 5.435563 4.124600 28 C 7.353645 7.808822 9.421841 7.674315 5.972634 29 C 6.584193 6.976536 8.274954 6.703580 5.509432 30 C 7.536798 7.932207 9.401294 7.724761 6.302279 31 C 8.917436 9.255651 10.702838 9.038527 7.719456 32 H 1.093484 2.822419 2.634251 2.149958 2.110372 33 H 2.842573 1.091681 3.462189 4.182361 2.623641 34 H 2.746056 1.089023 2.864245 4.224886 3.068772 35 H 2.166930 4.188873 3.543190 1.090489 2.754232 36 H 2.171156 4.245888 2.706132 1.092585 3.447342 37 H 2.163881 4.706181 4.019233 1.092495 2.726465 38 H 3.224036 2.422911 2.715314 3.778790 3.753928 39 H 3.751377 3.880757 2.129963 3.628620 4.936706 40 H 5.162385 5.068070 3.424267 5.647291 6.474661 41 H 5.623745 5.707395 3.422450 5.390028 7.022936 42 H 4.986198 2.864605 3.749323 6.270634 5.566603 43 H 4.950527 5.418643 7.180190 5.814257 3.496082 44 H 6.467326 4.457781 4.879455 7.253399 7.021149 45 H 6.340447 6.912203 8.605810 6.866363 4.847524 46 H 4.577751 5.062558 6.145797 4.716529 3.723016 47 H 8.289848 8.733622 10.413188 8.632041 6.866866 48 H 7.050468 7.377573 8.510776 7.055658 6.142185 16 17 18 19 20 16 C 0.000000 17 C 2.369895 0.000000 18 C 6.629593 6.795779 0.000000 19 C 1.383836 2.782930 7.991358 0.000000 20 C 2.755996 1.390665 8.134596 2.424437 0.000000 21 C 3.506379 4.146425 6.835564 4.226285 4.779201 22 C 6.654177 7.279368 1.367510 8.009475 8.549334 23 C 2.365005 2.384202 8.634545 1.385995 1.384974 24 C 7.899081 7.768400 1.475748 9.252699 9.141285 25 C 4.680010 4.173714 7.309590 5.291561 4.836117 26 C 9.122316 9.132754 2.510251 10.487863 10.500199 27 C 8.071850 7.527117 2.483679 9.378251 8.905177 28 C 10.311080 10.120901 3.780637 11.669307 11.501224 29 C 9.390217 8.692236 3.763339 10.678437 10.058692 30 C 10.432699 9.925816 4.269958 11.757534 11.303158 31 C 11.780249 11.144973 5.705278 13.090057 12.511850 32 H 2.752763 3.848425 4.310289 3.981910 4.818527 33 H 4.138302 4.472149 3.615290 5.461559 5.724353 34 H 2.924790 4.161815 4.692329 4.204439 5.159885 35 H 4.568502 3.833861 4.108137 5.590756 4.991129 36 H 3.382112 3.003574 5.356030 4.168808 3.853724 37 H 4.562157 4.629529 4.322036 5.530290 5.583921 38 H 3.998238 2.875608 4.910429 5.046731 4.189779 39 H 3.350420 1.082991 6.585775 3.865882 2.145775 40 H 2.151631 3.865300 8.646606 1.082425 3.409700 41 H 3.839023 2.163353 8.901268 3.399562 1.083100 42 H 3.406541 4.632066 7.086582 4.053432 5.145173 43 H 7.571206 8.316410 2.212248 8.916198 9.573475 44 H 5.564693 4.713056 8.036335 6.059521 5.266569 45 H 9.260541 9.534353 2.740664 10.626817 10.874722 46 H 7.294813 6.556093 2.672292 8.558874 7.925641 47 H 11.250530 11.156051 4.655214 12.616500 12.534171 48 H 9.715599 8.762772 4.630538 10.949847 10.096818 21 22 23 24 25 21 C 0.000000 22 C 6.884506 0.000000 23 C 4.790817 8.842954 0.000000 24 C 7.838868 2.538415 9.782309 0.000000 25 C 2.090901 7.714130 5.335907 8.012776 0.000000 26 C 8.960629 3.032142 11.089522 1.400405 9.211549 27 C 7.911340 3.764102 9.719742 1.400172 7.723901 28 C 9.990888 4.412469 12.187498 2.421626 10.030044 29 C 9.058149 4.947184 10.949729 2.421787 8.677880 30 C 10.035964 5.209105 12.125742 2.794401 9.789094 31 C 11.267702 6.620528 13.397225 4.229745 10.869184 32 H 4.832103 4.221700 4.845225 5.693746 5.970311 33 H 3.240432 3.839454 6.111040 4.611412 3.884125 34 H 2.645129 4.513052 5.148916 5.950286 4.136095 35 H 6.340801 4.879421 5.738572 4.915319 6.511212 36 H 6.018885 5.792290 4.340337 6.411500 6.494016 37 H 6.909665 4.658402 5.957376 5.392662 7.550959 38 H 3.704904 5.654158 5.089790 5.584701 3.185619 39 H 4.597282 7.259755 3.369523 7.387725 4.186705 40 H 4.715485 8.514775 2.161235 9.972465 6.020740 41 H 5.584923 9.419298 2.143991 9.810906 5.311646 42 H 1.080350 6.931642 4.871911 8.209225 3.150261 43 H 7.623493 1.079863 9.812989 2.943381 8.518615 44 H 3.135066 8.551944 5.899145 8.603679 1.080386 45 H 9.173998 2.744634 11.343742 2.162083 9.649685 46 H 7.225506 4.025571 8.805075 2.146241 6.919950 47 H 10.889083 5.075817 13.183259 3.404408 10.990289 48 H 9.328144 5.885626 11.090756 3.404820 8.710399 26 27 28 29 30 26 C 0.000000 27 C 2.413418 0.000000 28 C 1.385501 2.788261 0.000000 29 C 2.788296 1.385969 2.425704 0.000000 30 C 2.408220 2.408126 1.399809 1.399217 0.000000 31 C 3.720215 3.720774 2.454105 2.454438 1.435344 32 H 6.805033 6.146918 8.074321 7.525426 8.390336 33 H 5.748777 4.824496 6.823000 6.061883 6.958169 34 H 7.014001 6.357782 8.221187 7.667150 8.509837 35 H 6.212239 4.753567 7.162238 5.934361 7.044025 36 H 7.671079 6.416040 8.738701 7.654535 8.732903 37 H 6.496223 5.647557 7.609182 6.894526 7.784333 38 H 6.942164 5.174847 7.783005 6.250039 7.483590 39 H 8.780576 6.968400 9.660957 8.040866 9.333511 40 H 11.149625 10.205615 12.379821 11.533063 12.556760 41 H 11.192722 9.447255 12.120985 10.522168 11.817410 42 H 9.262912 8.447534 10.375522 9.652155 10.553231 43 H 2.929755 4.300796 4.258890 5.301668 5.284733 44 H 9.805948 8.164524 10.517055 8.999365 10.149419 45 H 1.084328 3.401924 2.131798 3.872463 3.385186 46 H 3.391912 1.083486 3.871689 2.146514 3.393758 47 H 2.146949 3.872232 1.083988 3.407579 2.157226 48 H 3.872365 2.147780 3.407549 1.084077 2.156425 31 32 33 34 35 31 C 0.000000 32 H 9.796991 0.000000 33 H 8.272337 3.314166 0.000000 34 H 9.874077 2.595435 1.778532 0.000000 35 H 8.293157 3.058452 4.278829 4.729015 0.000000 36 H 10.020195 2.493480 4.742643 4.532496 1.775997 37 H 9.103016 2.475166 4.897248 4.857271 1.774444 38 H 8.650215 4.035049 2.568728 3.478181 3.478238 39 H 10.483710 4.303070 4.507456 4.618171 3.516513 40 H 13.915998 4.513007 6.141858 4.679737 6.467308 41 H 12.962533 5.793992 6.571595 6.159912 5.546224 42 H 11.833318 4.755262 3.634466 2.541645 6.739618 43 H 6.624946 5.157202 4.670277 5.287318 5.937538 44 H 11.134231 6.907466 4.774124 5.187743 7.118396 45 H 4.583851 6.830901 6.002436 7.065538 6.647599 46 H 4.598120 5.585372 4.282795 5.825271 3.946800 47 H 2.675422 8.949161 7.736568 9.078229 8.164110 48 H 2.675680 8.056683 6.514326 8.171876 6.177012 36 37 38 39 40 36 H 0.000000 37 H 1.772536 0.000000 38 H 3.977883 4.813938 0.000000 39 H 3.145224 4.685887 2.397229 0.000000 40 H 4.978389 6.185716 6.023827 4.948228 0.000000 41 H 4.516742 6.283761 4.737292 2.494719 4.297644 42 H 6.245137 7.041941 4.522033 5.254239 4.310748 43 H 6.831072 5.625201 6.642593 8.317659 9.354128 44 H 7.181524 8.307157 3.709865 4.562047 6.819462 45 H 7.954264 6.663054 7.493827 9.292843 11.200782 46 H 5.620172 5.087521 4.218916 5.941359 9.438528 47 H 9.708561 8.497705 8.828529 10.721917 13.289766 48 H 7.922175 7.339062 6.306557 8.005930 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.041501 0.000000 43 H 10.462450 7.602687 0.000000 44 H 5.542691 4.166043 9.359397 0.000000 45 H 11.636912 9.354315 2.293747 10.325714 0.000000 46 H 8.423668 7.830442 4.767122 7.330839 4.294507 47 H 13.174268 11.227235 4.715605 11.487327 2.455187 48 H 10.457340 10.015565 6.317954 8.908952 4.956502 46 47 48 46 H 0.000000 47 H 4.955665 0.000000 48 H 2.478886 4.302412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834390 0.0627436 0.0596929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2794173957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2372860302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000084 0.000003 -0.000102 Rot= 1.000000 -0.000026 0.000023 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2454 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2316 1745. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438144 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 0.000005649 0.000008484 0.000032627 2 9 0.000014418 0.000009871 -0.000014044 3 9 0.000008469 -0.000002510 -0.000000350 4 8 0.000035960 -0.000043884 -0.000010756 5 7 -0.000036797 -0.000053431 -0.000091240 6 7 0.000009795 0.000012945 -0.000044777 7 7 0.000043270 0.000021021 0.000059987 8 7 -0.000091095 0.000035904 0.000004819 9 7 -0.000000784 0.000030235 -0.000086749 10 6 0.000023047 0.000021521 -0.000031092 11 6 -0.000010360 -0.000019192 0.000013135 12 6 0.000011017 -0.000012186 0.000024999 13 6 -0.000000720 -0.000015891 0.000044663 14 6 -0.000000990 0.000004564 0.000003417 15 6 -0.000001627 -0.000003105 -0.000016784 16 6 -0.000006489 0.000002181 -0.000009042 17 6 -0.000015968 -0.000008318 -0.000018989 18 6 -0.000003704 -0.000011847 -0.000000998 19 6 0.000020361 -0.000005286 0.000016994 20 6 0.000016425 0.000013779 -0.000006850 21 6 0.000062771 0.000091909 0.000015184 22 6 -0.000014816 -0.000009548 -0.000004230 23 6 -0.000026058 0.000006979 0.000000199 24 6 -0.000014956 0.000022097 0.000005283 25 6 -0.000007654 -0.000052648 0.000045624 26 6 0.000004750 -0.000024167 0.000020603 27 6 -0.000002000 0.000007358 -0.000009778 28 6 0.000056686 0.000004635 0.000012563 29 6 -0.000024275 0.000006648 -0.000019583 30 6 -0.000044546 0.000021045 -0.000082334 31 6 0.000023825 -0.000054872 0.000175573 32 1 -0.000004010 0.000017049 -0.000014644 33 1 -0.000005157 -0.000006765 0.000014961 34 1 -0.000008144 -0.000011043 0.000007342 35 1 0.000003268 0.000001610 -0.000013153 36 1 0.000005342 0.000004519 0.000001385 37 1 -0.000003298 0.000004425 0.000000830 38 1 -0.000011517 0.000009285 0.000002942 39 1 -0.000012201 -0.000001346 -0.000001713 40 1 -0.000003563 -0.000001245 0.000001439 41 1 -0.000000704 0.000003268 -0.000003791 42 1 0.000007380 -0.000010553 -0.000012815 43 1 0.000000370 -0.000004952 -0.000001360 44 1 0.000001100 -0.000007181 0.000011236 45 1 0.000002973 0.000000472 -0.000019251 46 1 0.000004182 0.000002333 -0.000000442 47 1 -0.000004304 -0.000003616 -0.000002474 48 1 -0.000005321 -0.000000548 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175573 RMS 0.000029276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174870 RMS 0.000019566 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= -1.78D-07 DEPred=-4.12D-07 R= 4.33D-01 Trust test= 4.33D-01 RLast= 8.64D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00269 0.00373 0.00513 0.00678 0.00741 Eigenvalues --- 0.00953 0.01079 0.01249 0.01484 0.01586 Eigenvalues --- 0.01612 0.01710 0.01783 0.01803 0.01996 Eigenvalues --- 0.02080 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02212 Eigenvalues --- 0.02219 0.02241 0.02248 0.02276 0.02279 Eigenvalues --- 0.02289 0.02334 0.02421 0.02491 0.02523 Eigenvalues --- 0.02556 0.02717 0.03683 0.03820 0.04910 Eigenvalues --- 0.05033 0.05418 0.05615 0.05684 0.05825 Eigenvalues --- 0.06289 0.06938 0.07625 0.09249 0.12704 Eigenvalues --- 0.14611 0.15821 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16021 0.16043 0.16082 0.16187 0.16940 Eigenvalues --- 0.17479 0.19082 0.19889 0.21890 0.22313 Eigenvalues --- 0.22446 0.22823 0.23238 0.23543 0.24079 Eigenvalues --- 0.24144 0.24410 0.24750 0.24913 0.24972 Eigenvalues --- 0.24999 0.25134 0.25186 0.25424 0.26792 Eigenvalues --- 0.27385 0.28230 0.28848 0.29054 0.29543 Eigenvalues --- 0.30697 0.31679 0.32771 0.33860 0.34495 Eigenvalues --- 0.34524 0.34599 0.34659 0.34973 0.35125 Eigenvalues --- 0.35339 0.35446 0.35487 0.35494 0.35568 Eigenvalues --- 0.35646 0.35717 0.35749 0.35950 0.36040 Eigenvalues --- 0.36515 0.39089 0.40297 0.41955 0.42512 Eigenvalues --- 0.43095 0.43400 0.44966 0.45829 0.46277 Eigenvalues --- 0.46775 0.47062 0.47141 0.47625 0.47721 Eigenvalues --- 0.47898 0.48198 0.48633 0.49547 0.52366 Eigenvalues --- 0.53091 0.53211 0.54869 0.56465 0.60757 Eigenvalues --- 0.62415 0.65597 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.05279477D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91313 0.64988 -0.27899 -0.19101 -0.13166 RFO-DIIS coefs: 0.03883 0.01155 -0.01173 Iteration 1 RMS(Cart)= 0.00094615 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29830 0.00002 -0.00014 0.00008 -0.00006 3.29824 R2 3.24251 -0.00002 0.00009 -0.00007 0.00002 3.24253 R3 2.55603 -0.00001 -0.00002 -0.00001 -0.00002 2.55601 R4 2.53372 -0.00001 0.00000 -0.00000 -0.00000 2.53372 R5 2.65763 0.00001 0.00014 -0.00011 0.00003 2.65765 R6 1.83762 0.00001 0.00004 -0.00001 0.00002 1.83764 R7 2.55763 -0.00006 0.00018 -0.00019 -0.00001 2.55762 R8 2.73896 0.00003 0.00006 -0.00003 0.00003 2.73898 R9 2.53359 0.00003 -0.00011 0.00010 -0.00000 2.53359 R10 2.45110 0.00002 -0.00002 0.00004 0.00002 2.45112 R11 2.60623 0.00001 -0.00007 0.00003 -0.00004 2.60619 R12 2.49808 0.00002 -0.00002 0.00003 0.00001 2.49809 R13 2.50054 0.00000 0.00008 -0.00009 -0.00001 2.50054 R14 2.56106 -0.00000 -0.00008 0.00005 -0.00003 2.56103 R15 2.19187 0.00004 -0.00004 0.00004 -0.00001 2.19187 R16 2.94511 -0.00003 0.00012 -0.00014 -0.00002 2.94509 R17 2.92710 0.00003 0.00000 0.00002 0.00002 2.92712 R18 2.90265 0.00000 -0.00020 0.00022 0.00002 2.90267 R19 2.89534 -0.00001 0.00001 0.00001 0.00002 2.89536 R20 2.84866 -0.00001 0.00010 -0.00009 0.00001 2.84867 R21 2.06638 -0.00001 0.00009 -0.00010 -0.00000 2.06638 R22 2.06298 -0.00001 -0.00000 0.00001 0.00000 2.06298 R23 2.05796 0.00001 0.00004 -0.00004 -0.00000 2.05796 R24 2.63392 -0.00003 -0.00006 0.00009 0.00003 2.63396 R25 2.63580 0.00003 -0.00009 0.00007 -0.00003 2.63578 R26 2.06073 0.00001 -0.00006 0.00005 -0.00001 2.06072 R27 2.06469 -0.00001 0.00004 -0.00004 -0.00000 2.06469 R28 2.06452 -0.00000 0.00002 -0.00002 -0.00000 2.06451 R29 2.61507 -0.00001 0.00000 -0.00002 -0.00002 2.61505 R30 2.62798 -0.00001 0.00005 -0.00003 0.00002 2.62800 R31 2.04656 -0.00001 -0.00000 0.00000 0.00000 2.04656 R32 2.58422 0.00001 -0.00001 0.00001 0.00001 2.58423 R33 2.78876 -0.00000 -0.00000 0.00001 0.00001 2.78877 R34 2.61915 0.00002 0.00001 0.00001 0.00002 2.61917 R35 2.04549 0.00000 -0.00001 0.00002 0.00000 2.04549 R36 2.61722 0.00002 -0.00005 0.00002 -0.00002 2.61720 R37 2.04676 0.00000 -0.00002 0.00002 0.00000 2.04677 R38 2.04157 -0.00001 0.00005 -0.00005 -0.00000 2.04156 R39 2.04065 0.00000 -0.00001 0.00001 -0.00000 2.04065 R40 2.64638 0.00002 -0.00007 0.00007 -0.00000 2.64638 R41 2.64594 0.00001 -0.00006 0.00007 0.00001 2.64596 R42 2.04163 -0.00001 0.00005 -0.00005 -0.00000 2.04163 R43 2.61822 0.00001 -0.00002 0.00000 -0.00002 2.61820 R44 2.04908 -0.00002 0.00006 -0.00005 0.00001 2.04909 R45 2.61910 -0.00001 0.00004 -0.00004 -0.00001 2.61909 R46 2.04749 -0.00000 0.00003 -0.00003 -0.00000 2.04749 R47 2.64525 0.00001 -0.00004 0.00005 0.00001 2.64527 R48 2.04844 -0.00000 0.00001 -0.00001 0.00001 2.04845 R49 2.64414 0.00003 -0.00005 0.00006 0.00000 2.64414 R50 2.04861 -0.00000 0.00001 -0.00000 0.00001 2.04862 R51 2.71241 -0.00002 0.00008 -0.00008 -0.00000 2.71240 A1 1.56172 -0.00001 0.00009 -0.00008 0.00001 1.56173 A2 1.87549 -0.00001 0.00021 -0.00031 -0.00010 1.87540 A3 2.09720 0.00003 0.00019 -0.00010 0.00009 2.09729 A4 1.91088 -0.00002 -0.00013 0.00013 -0.00000 1.91087 A5 2.26790 -0.00001 0.00000 -0.00001 -0.00001 2.26789 A6 1.95278 -0.00003 0.00010 -0.00011 -0.00001 1.95277 A7 1.79201 -0.00001 0.00042 -0.00043 -0.00001 1.79200 A8 1.79122 -0.00008 0.00054 -0.00055 -0.00000 1.79122 A9 1.87543 -0.00002 0.00035 -0.00038 -0.00003 1.87541 A10 1.90141 0.00004 0.00017 -0.00015 0.00002 1.90143 A11 1.92933 0.00001 0.00011 -0.00004 0.00007 1.92940 A12 1.92514 -0.00002 0.00015 -0.00015 -0.00000 1.92514 A13 1.91061 0.00000 -0.00037 0.00032 -0.00005 1.91056 A14 1.92144 -0.00002 -0.00038 0.00038 -0.00001 1.92144 A15 1.94468 0.00001 -0.00007 0.00006 -0.00001 1.94467 A16 1.96037 -0.00001 0.00033 -0.00031 0.00002 1.96039 A17 1.85635 -0.00001 0.00002 -0.00002 -0.00000 1.85634 A18 1.92574 -0.00000 0.00010 -0.00008 0.00002 1.92576 A19 1.89870 0.00000 -0.00020 0.00020 0.00000 1.89870 A20 1.87439 0.00001 -0.00020 0.00018 -0.00003 1.87436 A21 1.93220 0.00006 0.00016 -0.00010 0.00006 1.93226 A22 1.89690 -0.00001 0.00009 -0.00002 0.00007 1.89697 A23 1.87820 -0.00002 -0.00017 0.00008 -0.00010 1.87810 A24 1.89969 -0.00001 -0.00005 0.00005 0.00001 1.89969 A25 1.94865 -0.00002 -0.00010 0.00005 -0.00005 1.94860 A26 1.90745 0.00001 0.00006 -0.00006 0.00000 1.90745 A27 2.14517 -0.00005 -0.00039 0.00032 -0.00007 2.14510 A28 2.10662 0.00005 0.00026 -0.00021 0.00005 2.10667 A29 2.03138 -0.00000 0.00012 -0.00010 0.00002 2.03141 A30 1.92498 0.00001 -0.00018 0.00016 -0.00002 1.92496 A31 1.92865 -0.00000 0.00001 -0.00002 -0.00001 1.92864 A32 1.91871 -0.00001 0.00007 -0.00008 -0.00000 1.91870 A33 1.90039 -0.00000 0.00004 -0.00003 0.00001 1.90040 A34 1.89807 0.00000 0.00003 -0.00001 0.00002 1.89809 A35 1.89240 0.00000 0.00003 -0.00003 0.00001 1.89241 A36 1.98567 0.00002 -0.00009 0.00010 0.00001 1.98568 A37 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-0.90505 0.00001 0.00021 -0.00031 -0.00010 -0.90515 D45 -0.88688 -0.00001 -0.00023 0.00017 -0.00006 -0.88694 D46 -2.97077 -0.00003 -0.00042 0.00022 -0.00019 -2.97097 D47 1.20528 -0.00001 -0.00040 0.00023 -0.00017 1.20511 D48 -3.06929 -0.00001 0.00021 0.00013 0.00034 -3.06894 D49 0.06624 -0.00001 0.00035 -0.00000 0.00035 0.06658 D50 1.15129 0.00000 -0.00005 0.00042 0.00037 1.15166 D51 -1.99637 0.00000 0.00008 0.00029 0.00037 -1.99600 D52 -0.96772 0.00003 0.00025 0.00016 0.00041 -0.96732 D53 2.16780 0.00003 0.00038 0.00003 0.00041 2.16821 D54 1.11841 -0.00000 0.00049 -0.00025 0.00024 1.11865 D55 -0.98374 -0.00000 0.00055 -0.00030 0.00025 -0.98349 D56 -3.07190 0.00000 0.00045 -0.00020 0.00025 -3.07165 D57 -1.07175 0.00001 0.00004 0.00017 0.00021 -1.07154 D58 3.10929 0.00000 0.00010 0.00012 0.00022 3.10951 D59 1.02112 0.00001 0.00001 0.00022 0.00022 1.02134 D60 -3.12375 -0.00000 0.00035 -0.00011 0.00023 -3.12352 D61 1.05728 -0.00001 0.00041 -0.00017 0.00024 1.05752 D62 -1.03088 -0.00000 0.00031 -0.00007 0.00024 -1.03064 D63 1.92953 -0.00001 0.00014 0.00013 0.00028 1.92981 D64 -1.22177 -0.00000 -0.00003 0.00037 0.00034 -1.22143 D65 -2.17241 -0.00000 0.00037 -0.00008 0.00029 -2.17212 D66 0.95947 0.00000 0.00020 0.00016 0.00035 0.95982 D67 -0.10547 0.00000 0.00006 0.00022 0.00029 -0.10519 D68 3.02641 0.00001 -0.00011 0.00046 0.00035 3.02676 D69 -0.00392 0.00000 -0.00014 0.00008 -0.00006 -0.00399 D70 3.13127 0.00000 0.00004 -0.00008 -0.00004 3.13122 D71 -3.13969 0.00000 -0.00027 0.00021 -0.00007 -3.13976 D72 -0.00450 0.00000 -0.00009 0.00005 -0.00005 -0.00455 D73 -3.13328 0.00000 -0.00010 0.00013 0.00003 -3.13325 D74 0.01590 0.00000 -0.00003 0.00007 0.00004 0.01593 D75 0.00263 0.00000 0.00002 0.00001 0.00003 0.00266 D76 -3.13138 0.00000 0.00009 -0.00005 0.00004 -3.13134 D77 3.13826 -0.00000 0.00026 -0.00022 0.00004 3.13830 D78 -0.00174 -0.00000 0.00019 -0.00017 0.00003 -0.00171 D79 0.00294 -0.00000 0.00008 -0.00006 0.00002 0.00296 D80 -3.13706 -0.00000 0.00002 -0.00001 0.00001 -3.13706 D81 0.00062 -0.00000 0.00006 -0.00005 0.00001 0.00063 D82 -3.14088 0.00000 -0.00006 0.00005 -0.00000 -3.14088 D83 3.13450 -0.00000 -0.00002 0.00001 -0.00000 3.13449 D84 -0.00699 0.00000 -0.00013 0.00012 -0.00002 -0.00701 D85 0.00327 -0.00001 -0.00073 0.00067 -0.00006 0.00320 D86 -3.12374 0.00000 -0.00026 0.00035 0.00009 -3.12365 D87 3.13101 -0.00001 -0.00021 0.00007 -0.00013 3.13087 D88 0.00400 -0.00000 0.00026 -0.00024 0.00002 0.00402 D89 -2.93390 0.00001 0.00091 0.00011 0.00102 -2.93288 D90 0.20956 0.00001 0.00113 -0.00010 0.00103 0.21059 D91 0.22204 0.00001 0.00037 0.00072 0.00109 0.22313 D92 -2.91768 0.00001 0.00059 0.00051 0.00111 -2.91658 D93 -3.14126 -0.00000 0.00014 -0.00014 -0.00000 -3.14126 D94 0.00064 0.00000 0.00000 0.00002 0.00003 0.00067 D95 -0.00127 -0.00000 0.00021 -0.00019 0.00001 -0.00126 D96 3.14063 -0.00000 0.00007 -0.00003 0.00004 3.14067 D97 3.13956 0.00000 -0.00021 0.00020 -0.00001 3.13955 D98 -0.00234 0.00000 -0.00007 0.00003 -0.00004 -0.00238 D99 -0.00213 0.00000 -0.00009 0.00010 0.00000 -0.00213 D100 3.13915 -0.00000 0.00005 -0.00007 -0.00003 3.13913 D101 -3.13058 -0.00000 0.00021 -0.00014 0.00008 -3.13050 D102 0.02405 -0.00000 0.00024 -0.00011 0.00012 0.02418 D103 0.00916 0.00000 -0.00001 0.00007 0.00006 0.00922 D104 -3.11940 0.00000 0.00001 0.00009 0.00011 -3.11929 D105 3.13261 0.00000 -0.00022 0.00015 -0.00007 3.13254 D106 -0.00664 0.00000 -0.00022 0.00015 -0.00007 -0.00671 D107 -0.00716 -0.00000 0.00000 -0.00005 -0.00005 -0.00721 D108 3.13678 -0.00000 0.00000 -0.00005 -0.00005 3.13672 D109 -0.00498 -0.00000 0.00003 -0.00005 -0.00002 -0.00500 D110 -3.14010 0.00000 -0.00002 0.00002 -0.00000 -3.14010 D111 3.12378 -0.00000 0.00000 -0.00007 -0.00007 3.12371 D112 -0.01134 -0.00000 -0.00005 0.00000 -0.00005 -0.01138 D113 0.00103 0.00000 -0.00001 0.00001 0.00000 0.00104 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00003 -3.13857 D115 3.14025 0.00000 -0.00001 0.00001 0.00001 3.14025 D116 0.00062 -0.00000 0.00005 -0.00003 0.00003 0.00065 D117 -0.00129 -0.00000 -0.00003 0.00001 -0.00003 -0.00132 D118 -3.14010 0.00000 -0.00008 0.00005 -0.00003 -3.14013 D119 3.13384 -0.00000 0.00002 -0.00006 -0.00005 3.13380 D120 -0.00497 -0.00000 -0.00003 -0.00002 -0.00005 -0.00502 D121 0.00326 0.00000 0.00002 0.00001 0.00003 0.00329 D122 -3.14112 0.00000 0.00007 -0.00003 0.00004 -3.14108 D123 -3.14029 0.00000 -0.00004 0.00005 0.00001 -3.14028 D124 -0.00149 0.00000 0.00001 0.00001 0.00002 -0.00147 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005087 0.000006 NO RMS Displacement 0.000946 0.000004 NO Predicted change in Energy=-4.287040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761230 -1.706083 2.595389 2 9 0 -3.550097 -0.992794 1.768514 3 9 0 -6.992259 -0.953222 -1.397008 4 8 0 -0.814738 0.235044 -1.266954 5 7 0 -2.115769 2.018185 0.701672 6 7 0 1.554935 -1.054348 0.250398 7 7 0 -1.846630 2.725454 -0.420434 8 7 0 -3.656438 3.570209 0.626207 9 7 0 8.629477 0.995345 -1.670586 10 6 0 -1.513416 -0.223229 -0.135713 11 6 0 -0.879051 -1.582718 0.286444 12 6 0 -1.363871 0.816231 1.002904 13 6 0 -2.998528 -0.432403 -0.467478 14 6 0 -0.817908 -2.561276 -0.890926 15 6 0 0.488600 -1.411355 0.896839 16 6 0 -3.943210 -0.801819 0.488486 17 6 0 -3.470533 -0.249463 -1.767167 18 6 0 2.657743 -0.986099 1.075729 19 6 0 -5.286538 -0.982992 0.209886 20 6 0 -4.809904 -0.420920 -2.099836 21 6 0 -3.200866 2.527774 1.302012 22 6 0 2.415755 -1.303661 2.383663 23 6 0 -5.695828 -0.784732 -1.099385 24 6 0 3.952527 -0.574702 0.499418 25 6 0 -2.797508 3.643789 -0.419496 26 6 0 5.150155 -0.719716 1.210610 27 6 0 3.988841 -0.023967 -0.787389 28 6 0 6.354993 -0.315782 0.658533 29 6 0 5.188486 0.381469 -1.350747 30 6 0 6.377275 0.238128 -0.626835 31 6 0 7.623075 0.656519 -1.204015 32 1 0 -1.531399 -2.000580 1.058155 33 1 0 -0.309211 1.079455 1.103778 34 1 0 -1.730081 0.427795 1.952103 35 1 0 -0.157749 -2.176247 -1.668809 36 1 0 -1.813446 -2.712528 -1.314916 37 1 0 -0.436132 -3.527430 -0.552794 38 1 0 -1.009718 1.182559 -1.366110 39 1 0 -2.756870 0.028448 -2.532883 40 1 0 -5.983897 -1.266480 0.987686 41 1 0 -5.163942 -0.276461 -3.113196 42 1 0 -3.610022 2.117816 2.213976 43 1 0 3.100400 -1.311157 3.218714 44 1 0 -2.865964 4.390411 -1.197377 45 1 0 5.150707 -1.162436 2.200446 46 1 0 3.062712 0.083941 -1.339277 47 1 0 7.277838 -0.432749 1.215052 48 1 0 5.208372 0.809595 -2.346512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447477 0.000000 3 F 8.753436 4.676599 0.000000 4 O 4.601016 4.266597 6.292111 0.000000 5 N 5.072816 3.501635 6.083903 2.957662 0.000000 6 N 2.560021 5.326333 8.705097 3.095197 4.808137 7 N 5.961095 4.638822 6.400301 2.825516 1.353435 8 N 7.157704 4.705016 5.973485 4.773117 2.188181 9 N 9.349094 12.811017 15.745171 9.483363 11.051431 10 C 3.851206 2.892470 5.669346 1.406369 2.467383 11 C 2.834955 3.111114 6.371938 2.391954 3.829933 12 C 3.662532 2.939102 6.369403 2.406571 1.449408 13 C 5.013900 2.370217 4.133421 2.419418 2.855093 14 C 3.921661 4.122816 6.400357 2.821491 5.019190 15 C 1.745356 4.152841 7.838040 3.015181 4.310751 16 C 5.233402 1.352583 3.588135 3.734165 3.367107 17 C 6.249917 3.613850 3.610381 2.745580 3.615630 18 C 2.534661 6.246381 9.961830 4.363196 5.652615 19 C 6.541329 2.333376 2.343604 4.864326 4.393483 20 C 7.398265 4.108319 2.353718 4.133441 4.588687 21 C 5.941093 3.568472 5.811773 4.189249 1.340718 22 C 1.715873 6.005534 10.145295 5.111820 5.865020 23 C 7.496256 3.587798 1.340784 4.989295 4.890499 24 C 3.982147 7.620681 11.114318 5.148066 6.602135 25 C 7.097554 5.181861 6.299522 4.033497 2.089108 26 C 4.706717 8.722397 12.421450 6.529153 7.781309 27 C 4.968921 8.019156 11.037197 4.834402 6.607114 28 C 6.080669 9.990056 13.519642 7.444189 8.786528 29 C 6.287325 9.379831 12.253738 6.005594 7.761663 30 C 6.760373 10.286184 13.444587 7.220444 8.778686 31 C 8.191598 11.678868 14.704983 8.448568 10.016530 32 H 2.775962 2.365457 6.078304 3.304202 4.076646 33 H 3.336161 3.903772 7.419491 2.566897 2.075224 34 H 3.342736 2.316083 6.388605 3.352214 2.059532 35 H 4.387364 4.972301 6.948395 2.531293 5.200604 36 H 4.788776 3.934588 5.470100 3.112539 5.151473 37 H 3.829104 4.637848 7.093804 3.848322 5.928635 38 H 5.212867 4.583836 6.352426 0.972437 2.489446 39 H 6.456377 4.491566 4.493597 2.327474 3.851287 40 H 6.948001 2.570599 2.608005 5.835939 5.082642 41 H 8.351014 5.191216 2.597316 4.752454 5.395366 42 H 5.820269 3.142916 5.823230 4.845133 2.128328 43 H 2.452797 6.814216 11.103818 6.151443 6.680451 44 H 8.044182 6.184129 6.754301 4.634592 3.129958 45 H 4.440612 8.713171 12.666376 7.040053 8.072444 46 H 4.897203 7.385592 10.108485 3.881067 5.892659 47 H 6.781805 10.856526 14.516522 8.490941 9.721650 48 H 7.108311 9.843416 12.363838 6.146007 8.024659 6 7 8 9 10 6 N 0.000000 7 N 5.129091 0.000000 8 N 6.977548 2.254877 0.000000 9 N 7.611870 10.691351 12.761226 0.000000 10 C 3.202284 2.981079 4.423035 10.330491 0.000000 11 C 2.490936 4.471715 5.863614 10.044326 1.558475 12 C 3.547501 2.429831 3.603076 10.346335 1.548964 13 C 4.651471 3.361717 4.201177 11.776945 1.536027 14 C 3.033782 5.406398 6.924886 10.124747 2.553535 15 C 1.297078 4.929675 6.486182 8.868921 2.546737 16 C 5.509088 4.202789 4.383587 12.882696 2.574546 17 C 5.474828 3.647038 4.511395 12.164256 2.548065 18 C 1.379136 6.025239 7.799416 6.865127 4.410003 19 C 6.841965 5.097337 4.854090 14.181166 3.864341 20 C 6.814397 4.636923 4.968994 13.520615 3.842355 21 C 6.046085 2.199966 1.323226 12.293970 3.533066 22 C 2.313869 6.501127 7.982154 7.767414 4.790926 23 C 7.380256 5.253447 5.109040 14.446775 4.328570 24 C 2.457747 6.735532 8.665606 5.389604 5.513933 25 C 6.439333 1.321933 1.355238 11.796417 4.084513 26 C 3.736253 7.967716 9.813310 4.832019 6.816323 27 C 2.839470 6.461169 8.565433 4.832653 5.544296 28 C 4.873665 8.813621 10.739215 3.509576 7.908935 29 C 4.222313 7.473461 9.607762 3.509923 6.837943 30 C 5.069023 8.594301 10.646515 2.595228 7.919410 31 C 6.470294 9.724702 11.792656 1.159886 9.240709 32 H 3.327655 4.961955 5.977964 10.939150 2.141173 33 H 2.959124 2.719595 4.199507 9.359718 2.164124 34 H 3.985459 3.304807 3.917093 10.989378 2.197670 35 H 2.806296 5.332676 7.108423 9.342074 2.828868 36 H 4.067648 5.511157 6.829155 11.087357 2.770767 37 H 3.274996 6.411364 7.882696 10.192655 3.500320 38 H 3.767532 1.993803 4.083543 9.645820 1.934898 39 H 5.245071 3.544689 4.830439 11.459815 2.712185 40 H 7.577770 5.919064 5.379711 15.024413 4.726056 41 H 7.553951 5.221783 5.572483 13.926845 4.711112 42 H 6.371424 3.227830 2.152350 12.890117 3.923937 43 H 3.356383 7.349199 8.729472 7.732781 5.807156 44 H 7.161411 2.101134 2.150125 11.995648 4.923636 45 H 4.091937 8.423030 10.121362 5.634070 7.123924 46 H 2.469040 5.650089 7.820752 5.650602 4.741715 47 H 5.836828 9.793109 11.658851 3.491889 8.896888 48 H 4.854464 7.559983 9.748995 3.492183 7.150999 11 12 13 14 15 11 C 0.000000 12 C 2.550161 0.000000 13 C 2.526619 2.528480 0.000000 14 C 1.532160 3.910527 3.076769 0.000000 15 C 1.507453 2.899145 3.870370 2.495071 0.000000 16 C 3.168548 3.087993 1.393829 3.842652 4.492129 17 C 3.565202 3.639645 1.394793 3.626113 4.911379 18 C 3.672579 4.407616 5.889097 4.292909 2.217663 19 C 4.448761 4.387869 2.448870 4.865328 5.831605 20 C 4.742964 4.799237 2.438403 4.688136 6.167265 21 C 4.828908 2.528516 3.454661 6.032072 5.412306 22 C 3.915603 4.548188 6.180821 4.770860 2.436426 23 C 5.075298 5.074303 2.792646 5.195543 6.528760 24 C 4.940203 5.518359 7.019423 5.351316 3.585628 25 C 5.612058 3.474711 4.081427 6.530228 6.171362 26 C 6.160371 6.695880 8.324635 6.589808 4.723019 27 C 5.222949 5.706366 7.006603 5.436313 4.124701 28 C 7.353569 7.809028 9.421775 7.674215 5.972574 29 C 6.584332 6.975821 8.274645 6.704323 5.509519 30 C 7.536831 7.931935 9.401100 7.725093 6.302291 31 C 8.917500 9.255334 10.702649 9.038939 7.719484 32 H 1.093483 2.822330 2.634237 2.149968 2.110356 33 H 2.842519 1.091682 3.462222 4.182407 2.623635 34 H 2.746058 1.089023 2.864135 4.224857 3.068974 35 H 2.166926 4.188998 3.543192 1.090485 2.754156 36 H 2.171156 4.245768 2.705834 1.092585 3.447365 37 H 2.163886 4.706197 4.018998 1.092493 2.726598 38 H 3.224091 2.423189 2.714959 3.778742 3.754235 39 H 3.751089 3.881087 2.129949 3.627984 4.936506 40 H 5.162480 5.067796 3.424269 5.647400 6.474756 41 H 5.623535 5.707608 3.422449 5.389515 7.022790 42 H 4.986735 2.864613 3.750698 6.271380 5.566740 43 H 4.950553 5.418977 7.180329 5.814212 3.496090 44 H 6.467443 4.457833 4.879535 7.253578 7.021348 45 H 6.340191 6.912957 8.605858 6.865690 4.847329 46 H 4.578014 5.061294 6.145345 4.717774 3.723194 47 H 8.289727 8.734077 10.413193 8.631736 6.866781 48 H 7.050697 7.376517 8.510378 7.056738 6.142328 16 17 18 19 20 16 C 0.000000 17 C 2.369913 0.000000 18 C 6.629585 6.795620 0.000000 19 C 1.383825 2.782926 7.991326 0.000000 20 C 2.756021 1.390676 8.134457 2.424443 0.000000 21 C 3.507006 4.147966 6.835335 4.227085 4.780834 22 C 6.654320 7.279361 1.367514 8.009585 8.549335 23 C 2.365015 2.384194 8.634455 1.386007 1.384963 24 C 7.899010 7.768205 1.475753 9.252614 9.141114 25 C 4.679796 4.174516 7.309673 5.291360 4.836852 26 C 9.122361 9.132609 2.510233 10.487865 10.500052 27 C 8.071576 7.526824 2.483693 9.378003 8.904943 28 C 10.311068 10.120740 3.780613 11.669263 11.501068 29 C 9.389932 8.691956 3.763335 10.678177 10.058467 30 C 10.432537 9.925594 4.269938 11.757371 11.302966 31 C 11.780079 11.144779 5.705256 13.089890 12.511688 32 H 2.752886 3.848259 4.310266 3.981974 4.818384 33 H 4.138082 4.472394 3.615261 5.461366 5.724553 34 H 2.924392 4.161829 4.692561 4.204049 5.159829 35 H 4.568663 3.833628 4.108034 5.590870 4.990941 36 H 3.382153 3.002858 5.356051 4.168774 3.853092 37 H 4.562107 4.628970 4.322328 5.530125 5.583334 38 H 3.997831 2.875265 4.910796 5.046243 4.189381 39 H 3.350435 1.082992 6.585546 3.865878 2.145789 40 H 2.151631 3.865299 8.646636 1.082427 3.409696 41 H 3.839049 2.163367 8.901092 3.399572 1.083102 42 H 3.407726 4.633893 7.086238 4.054885 5.147220 43 H 7.571394 8.316451 2.212236 8.916359 9.573526 44 H 5.564337 4.713661 8.036493 6.059128 5.267091 45 H 9.260679 9.534215 2.740612 10.626882 10.874559 46 H 7.294397 6.555725 2.672310 8.558517 7.925365 47 H 11.250601 11.155927 4.655199 12.616524 12.534038 48 H 9.715210 8.762456 4.630546 10.949506 10.096577 21 22 23 24 25 21 C 0.000000 22 C 6.884496 0.000000 23 C 4.792102 8.843002 0.000000 24 C 7.838402 2.538391 9.782180 0.000000 25 C 2.090879 7.714471 5.336132 8.012680 0.000000 26 C 8.960697 3.032159 11.089438 1.400405 9.212098 27 C 7.910049 3.764013 9.719513 1.400179 7.722843 28 C 9.990712 4.412435 12.187390 2.421611 10.030385 29 C 9.056765 4.947072 10.949498 2.421770 8.676754 30 C 10.035124 5.209017 12.125566 2.794376 9.788674 31 C 11.266742 6.620417 13.397065 4.229718 10.868662 32 H 4.832451 4.221693 4.845176 5.693748 5.970375 33 H 3.240154 3.839633 6.111036 4.611280 3.884301 34 H 2.644946 4.513550 5.148685 5.950406 4.136000 35 H 6.341463 4.879227 5.738542 4.915336 6.511676 36 H 6.019469 5.792282 4.340016 6.411596 6.494067 37 H 6.910106 4.658453 5.956976 5.393151 7.551175 38 H 3.705348 5.654728 5.089303 5.584983 3.185894 39 H 4.598933 7.259682 3.369518 7.387466 4.187929 40 H 4.715976 8.514945 2.161233 9.972437 6.020297 41 H 5.586722 9.419257 2.143986 9.810705 5.312662 42 H 1.080348 6.931470 4.873780 8.208624 3.150229 43 H 7.623456 1.079863 9.813089 2.943307 8.519000 44 H 3.135047 8.552360 5.899139 8.603679 1.080384 45 H 9.174618 2.744718 11.343671 2.162073 9.650804 46 H 7.223651 4.025454 8.804780 2.146249 6.918142 47 H 10.889237 5.075824 13.183191 3.404405 10.991019 48 H 9.326261 5.885501 11.090482 3.404812 8.708625 26 27 28 29 30 26 C 0.000000 27 C 2.413445 0.000000 28 C 1.385492 2.788283 0.000000 29 C 2.788302 1.385965 2.425717 0.000000 30 C 2.408214 2.408129 1.399816 1.399219 0.000000 31 C 3.720185 3.720792 2.454075 2.454467 1.435342 32 H 6.804926 6.147039 8.074245 7.525545 8.390359 33 H 5.749183 4.823620 6.823236 6.061069 6.957869 34 H 7.014573 6.357278 8.221597 7.666651 8.509766 35 H 6.211794 4.754306 7.161960 5.935091 7.044250 36 H 7.670810 6.416634 8.738552 7.655140 8.733140 37 H 6.496110 5.648865 7.609295 6.895835 7.785077 38 H 6.942778 5.174574 7.783519 6.249777 7.483725 39 H 8.780349 6.968078 9.660729 8.040569 9.333252 40 H 11.149698 10.205403 12.379838 11.532830 12.556636 41 H 11.192513 9.447040 12.120782 10.521970 11.817211 42 H 9.262776 8.446191 10.375130 9.650694 10.552229 43 H 2.929808 4.300587 4.258835 5.301421 5.284547 44 H 9.806629 8.163528 10.517543 8.998295 10.149111 45 H 1.084332 3.401941 2.131813 3.872473 3.385198 46 H 3.391933 1.083485 3.871710 2.146526 3.393770 47 H 2.146953 3.872257 1.083991 3.407590 2.157230 48 H 3.872376 2.147776 3.407566 1.084082 2.156431 31 32 33 34 35 31 C 0.000000 32 H 9.797040 0.000000 33 H 8.271998 3.313976 0.000000 34 H 9.873952 2.595308 1.778535 0.000000 35 H 8.293481 3.058448 4.278992 4.729087 0.000000 36 H 10.020515 2.493569 4.742567 4.532328 1.775998 37 H 9.103864 2.475084 4.897318 4.857224 1.774452 38 H 8.650324 4.035045 2.569375 3.478380 3.478369 39 H 10.483493 4.302823 4.507877 4.618320 3.516067 40 H 13.915861 4.513160 6.141576 4.679276 6.467506 41 H 12.962377 5.793800 6.571894 6.159921 5.545936 42 H 11.832182 4.755815 3.634018 2.541442 6.740414 43 H 6.624717 5.157216 4.670484 5.287892 5.937322 44 H 11.133820 6.907478 4.774384 5.187657 7.118825 45 H 4.583836 6.830656 6.003288 7.066524 6.646703 46 H 4.598158 5.585585 4.281288 5.824284 3.948216 47 H 2.675365 8.949043 7.737083 9.078898 8.163602 48 H 2.675729 8.056882 6.513144 8.171046 6.178171 36 37 38 39 40 36 H 0.000000 37 H 1.772538 0.000000 38 H 3.977475 4.813988 0.000000 39 H 3.144271 4.685173 2.397055 0.000000 40 H 4.978523 6.185683 6.023339 4.948227 0.000000 41 H 4.515978 6.283044 4.736943 2.494740 4.297638 42 H 6.246037 7.042542 4.522532 5.256044 4.311906 43 H 6.831070 5.625228 6.643214 8.317633 9.354354 44 H 7.181459 8.307333 3.710046 4.563135 6.818829 45 H 7.953615 6.662304 7.494675 9.292599 11.200939 46 H 5.621187 5.089446 4.218100 5.940985 9.438195 47 H 9.708222 8.497509 8.829224 10.721711 13.289862 48 H 7.923098 7.340820 6.305944 8.005623 11.861444 41 42 43 44 45 41 H 0.000000 42 H 6.043673 0.000000 43 H 10.462457 7.602441 0.000000 44 H 5.543533 4.166010 9.359873 0.000000 45 H 11.636654 9.354711 2.294068 10.326972 0.000000 46 H 8.423449 7.828642 4.766865 7.329053 4.294511 47 H 13.174067 11.227142 4.715639 11.488229 2.455225 48 H 10.457161 10.013669 6.317663 8.907169 4.956517 46 47 48 46 H 0.000000 47 H 4.955689 0.000000 48 H 2.478902 4.302423 0.000000 Symmetry turned off 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 0.0627492 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2669762087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2248468120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000007 0.000101 -0.000059 Rot= 1.000000 0.000005 -0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3609 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438173 A.U. after 7 cycles NFock= 7 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 0.000014121 -0.000001535 0.000041223 2 9 0.000009309 0.000003913 -0.000007874 3 9 0.000007176 -0.000001904 -0.000002315 4 8 0.000006691 -0.000032339 -0.000008803 5 7 -0.000010287 -0.000032353 -0.000068317 6 7 0.000004348 0.000004782 -0.000050953 7 7 0.000022317 -0.000002975 0.000042606 8 7 -0.000087157 0.000048835 0.000016341 9 7 0.000055517 0.000006335 0.000002433 10 6 0.000021439 0.000026770 -0.000031920 11 6 -0.000008058 -0.000021635 0.000017200 12 6 0.000012301 -0.000012954 0.000026017 13 6 0.000002647 -0.000010616 0.000063009 14 6 0.000000109 0.000008237 0.000011571 15 6 -0.000003628 0.000010567 -0.000030860 16 6 -0.000000677 0.000007683 -0.000027431 17 6 -0.000019283 -0.000008175 -0.000023584 18 6 0.000008733 -0.000012519 0.000007418 19 6 0.000011357 -0.000006455 0.000013073 20 6 0.000024369 0.000016488 -0.000009918 21 6 0.000035703 0.000060926 -0.000001296 22 6 -0.000022645 -0.000003340 -0.000009147 23 6 -0.000026164 0.000002096 0.000011893 24 6 -0.000019273 0.000020197 0.000005946 25 6 0.000010057 -0.000043299 0.000036533 26 6 -0.000003965 -0.000029234 0.000028978 27 6 0.000005322 -0.000001314 0.000006860 28 6 0.000044159 0.000008753 0.000000821 29 6 -0.000012607 0.000021261 -0.000045167 30 6 0.000018573 -0.000015543 0.000038565 31 6 -0.000090381 -0.000000996 -0.000020212 32 1 -0.000007844 0.000015227 -0.000015447 33 1 -0.000006081 -0.000003544 0.000009464 34 1 0.000001622 -0.000011020 0.000007060 35 1 0.000004348 0.000001851 -0.000015831 36 1 0.000007056 0.000002553 0.000001488 37 1 -0.000001355 0.000003735 0.000000176 38 1 0.000000829 0.000003572 0.000006792 39 1 -0.000011127 0.000000762 -0.000002940 40 1 -0.000002055 -0.000000631 0.000001323 41 1 0.000000111 0.000003085 -0.000003031 42 1 0.000010875 -0.000014923 -0.000012052 43 1 -0.000002062 -0.000005162 -0.000000025 44 1 0.000000840 -0.000005162 0.000011074 45 1 0.000001536 0.000001662 -0.000020099 46 1 0.000003890 0.000003817 -0.000002612 47 1 -0.000007420 -0.000003755 -0.000002254 48 1 -0.000003287 -0.000001722 0.000004230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090381 RMS 0.000022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075063 RMS 0.000014051 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= -2.93D-07 DEPred=-4.29D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 4.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00358 0.00526 0.00677 0.00743 Eigenvalues --- 0.00950 0.01083 0.01249 0.01493 0.01570 Eigenvalues --- 0.01614 0.01719 0.01773 0.01816 0.02006 Eigenvalues --- 0.02090 0.02104 0.02154 0.02159 0.02177 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 0.02407 0.02448 0.02501 0.02549 Eigenvalues --- 0.02682 0.02722 0.03794 0.04902 0.05027 Eigenvalues --- 0.05417 0.05615 0.05683 0.05808 0.06044 Eigenvalues --- 0.06676 0.07463 0.08094 0.09251 0.12723 Eigenvalues --- 0.14728 0.15890 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16026 0.16064 0.16130 0.16164 0.16993 Eigenvalues --- 0.17473 0.19088 0.20057 0.21997 0.22323 Eigenvalues --- 0.22513 0.22845 0.23241 0.23550 0.24094 Eigenvalues --- 0.24138 0.24454 0.24889 0.24955 0.24999 Eigenvalues --- 0.25101 0.25131 0.25386 0.25827 0.26672 Eigenvalues --- 0.27430 0.28320 0.28682 0.29031 0.29545 Eigenvalues --- 0.31127 0.31694 0.32805 0.33788 0.34489 Eigenvalues --- 0.34527 0.34582 0.34616 0.34929 0.35187 Eigenvalues --- 0.35342 0.35478 0.35490 0.35558 0.35620 Eigenvalues --- 0.35643 0.35719 0.35769 0.35959 0.36042 Eigenvalues --- 0.36519 0.39118 0.40291 0.41958 0.42546 Eigenvalues --- 0.43105 0.43448 0.44668 0.45935 0.46262 Eigenvalues --- 0.46749 0.47038 0.47604 0.47705 0.47815 Eigenvalues --- 0.48070 0.48207 0.48725 0.49581 0.52613 Eigenvalues --- 0.53151 0.53449 0.54908 0.56290 0.60674 Eigenvalues --- 0.61617 0.65452 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.56670051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00517 0.17819 0.11458 -0.15516 -0.10021 RFO-DIIS coefs: -0.06054 0.01735 -0.00044 0.00105 Iteration 1 RMS(Cart)= 0.00103909 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29824 0.00003 -0.00007 0.00008 0.00002 3.29826 R2 3.24253 -0.00002 0.00010 -0.00010 -0.00000 3.24253 R3 2.55601 -0.00001 0.00001 -0.00003 -0.00001 2.55600 R4 2.53372 -0.00001 -0.00005 0.00003 -0.00002 2.53369 R5 2.65765 -0.00000 0.00003 -0.00003 0.00000 2.65765 R6 1.83764 0.00000 0.00003 -0.00001 0.00001 1.83765 R7 2.55762 -0.00006 0.00009 -0.00015 -0.00005 2.55757 R8 2.73898 0.00002 -0.00000 0.00003 0.00002 2.73901 R9 2.53359 0.00003 -0.00003 0.00005 0.00002 2.53361 R10 2.45112 0.00002 -0.00004 0.00005 0.00002 2.45114 R11 2.60619 0.00001 -0.00006 0.00005 -0.00001 2.60618 R12 2.49809 0.00001 -0.00000 0.00002 0.00001 2.49811 R13 2.50054 0.00001 -0.00001 0.00000 -0.00001 2.50053 R14 2.56103 0.00001 -0.00007 0.00006 -0.00001 2.56102 R15 2.19187 0.00005 -0.00003 0.00005 0.00001 2.19188 R16 2.94509 -0.00002 0.00009 -0.00013 -0.00004 2.94506 R17 2.92712 0.00002 -0.00002 0.00006 0.00004 2.92716 R18 2.90267 0.00000 -0.00005 0.00009 0.00004 2.90271 R19 2.89536 -0.00001 0.00004 -0.00003 0.00001 2.89537 R20 2.84867 -0.00002 0.00005 -0.00006 -0.00001 2.84866 R21 2.06638 -0.00001 0.00005 -0.00006 -0.00002 2.06637 R22 2.06298 -0.00001 0.00001 -0.00001 -0.00000 2.06298 R23 2.05796 0.00001 0.00001 -0.00001 0.00000 2.05796 R24 2.63396 -0.00003 0.00001 0.00000 0.00001 2.63396 R25 2.63578 0.00003 -0.00006 0.00007 0.00001 2.63579 R26 2.06072 0.00001 -0.00004 0.00005 0.00001 2.06073 R27 2.06469 -0.00001 0.00002 -0.00003 -0.00001 2.06467 R28 2.06451 -0.00000 0.00001 -0.00001 -0.00001 2.06451 R29 2.61505 -0.00001 -0.00002 -0.00001 -0.00003 2.61502 R30 2.62800 -0.00001 0.00003 -0.00003 0.00000 2.62800 R31 2.04656 -0.00000 0.00000 -0.00001 -0.00000 2.04656 R32 2.58423 0.00000 -0.00000 0.00001 0.00000 2.58423 R33 2.78877 -0.00001 0.00001 -0.00001 0.00000 2.78877 R34 2.61917 0.00001 0.00002 0.00001 0.00003 2.61920 R35 2.04549 0.00000 -0.00000 0.00001 0.00001 2.04550 R36 2.61720 0.00002 -0.00004 0.00004 0.00000 2.61721 R37 2.04677 0.00000 -0.00001 0.00001 0.00001 2.04677 R38 2.04156 -0.00001 0.00003 -0.00004 -0.00002 2.04155 R39 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64638 0.00002 -0.00005 0.00007 0.00002 2.64640 R41 2.64596 0.00000 -0.00001 0.00004 0.00003 2.64598 R42 2.04163 -0.00001 0.00002 -0.00004 -0.00001 2.04162 R43 2.61820 0.00002 -0.00003 0.00003 -0.00000 2.61820 R44 2.04909 -0.00002 0.00005 -0.00006 -0.00001 2.04908 R45 2.61909 -0.00001 0.00001 -0.00003 -0.00002 2.61907 R46 2.04749 -0.00000 0.00001 -0.00002 -0.00001 2.04748 R47 2.64527 0.00001 -0.00001 0.00003 0.00002 2.64529 R48 2.04845 -0.00001 0.00002 -0.00002 -0.00000 2.04845 R49 2.64414 0.00002 -0.00003 0.00005 0.00002 2.64416 R50 2.04862 -0.00001 0.00002 -0.00001 0.00000 2.04862 R51 2.71240 -0.00002 0.00005 -0.00008 -0.00003 2.71237 A1 1.56173 -0.00001 0.00004 -0.00006 -0.00002 1.56171 A2 1.87540 -0.00001 0.00007 -0.00017 -0.00010 1.87530 A3 2.09729 0.00002 0.00010 0.00000 0.00010 2.09739 A4 1.91087 -0.00001 -0.00005 0.00004 -0.00001 1.91086 A5 2.26789 -0.00001 0.00000 0.00000 0.00000 2.26789 A6 1.95277 -0.00003 0.00008 -0.00013 -0.00005 1.95272 A7 1.79200 -0.00001 0.00019 -0.00023 -0.00005 1.79195 A8 1.79122 -0.00008 0.00030 -0.00041 -0.00011 1.79111 A9 1.87541 -0.00001 0.00014 -0.00016 -0.00003 1.87538 A10 1.90143 0.00003 -0.00001 0.00012 0.00011 1.90155 A11 1.92940 0.00000 0.00006 0.00004 0.00010 1.92950 A12 1.92514 -0.00002 0.00011 -0.00023 -0.00012 1.92502 A13 1.91056 0.00001 -0.00013 0.00005 -0.00008 1.91048 A14 1.92144 -0.00001 -0.00015 0.00016 0.00001 1.92145 A15 1.94467 0.00002 -0.00006 0.00010 0.00004 1.94471 A16 1.96039 -0.00001 0.00013 -0.00018 -0.00004 1.96035 A17 1.85634 -0.00001 0.00004 -0.00010 -0.00007 1.85628 A18 1.92576 -0.00001 0.00004 -0.00004 0.00000 1.92576 A19 1.89870 -0.00000 -0.00004 0.00008 0.00004 1.89874 A20 1.87436 0.00001 -0.00012 0.00015 0.00003 1.87439 A21 1.93226 0.00003 0.00004 0.00004 0.00008 1.93234 A22 1.89697 -0.00001 0.00010 -0.00003 0.00007 1.89704 A23 1.87810 -0.00001 -0.00011 0.00004 -0.00007 1.87803 A24 1.89969 -0.00000 -0.00005 0.00007 0.00002 1.89972 A25 1.94860 -0.00002 -0.00005 -0.00002 -0.00007 1.94853 A26 1.90745 0.00000 0.00006 -0.00009 -0.00003 1.90743 A27 2.14510 -0.00002 -0.00015 0.00010 -0.00004 2.14505 A28 2.10667 0.00003 0.00009 -0.00004 0.00005 2.10672 A29 2.03141 -0.00001 0.00006 -0.00007 -0.00001 2.03140 A30 1.92496 0.00001 -0.00015 0.00016 0.00002 1.92498 A31 1.92864 -0.00000 0.00001 -0.00002 -0.00001 1.92863 A32 1.91870 -0.00001 0.00005 -0.00008 -0.00003 1.91867 A33 1.90040 -0.00000 0.00004 -0.00003 0.00001 1.90041 A34 1.89809 -0.00000 0.00003 -0.00001 0.00002 1.89811 A35 1.89241 0.00000 0.00003 -0.00003 -0.00000 1.89241 A36 1.98568 0.00002 -0.00005 0.00009 0.00003 1.98571 A37 2.11365 -0.00002 0.00007 -0.00008 -0.00001 2.11364 A38 2.18383 0.00000 -0.00001 -0.00001 -0.00002 2.18380 A39 2.08232 -0.00002 -0.00002 0.00001 -0.00002 2.08230 A40 2.04224 0.00001 0.00008 -0.00007 0.00001 2.04225 A41 2.15861 0.00002 -0.00006 0.00006 0.00001 2.15862 A42 2.13253 -0.00000 -0.00003 0.00003 0.00001 2.13254 A43 2.05950 0.00001 -0.00005 0.00006 0.00000 2.05951 A44 2.09113 -0.00001 0.00008 -0.00009 -0.00001 2.09112 A45 2.00355 0.00001 -0.00000 0.00004 0.00003 2.00359 A46 2.07336 -0.00001 0.00001 0.00001 0.00002 2.07338 A47 2.20619 -0.00001 -0.00001 -0.00005 -0.00005 2.20614 A48 2.04667 -0.00000 0.00003 -0.00003 0.00000 2.04667 A49 2.11183 0.00000 0.00002 0.00000 0.00002 2.11185 A50 2.12469 0.00000 -0.00004 0.00002 -0.00002 2.12466 A51 2.06651 -0.00000 0.00001 -0.00001 -0.00000 2.06651 A52 2.12020 -0.00000 0.00002 -0.00002 0.00000 2.12021 A53 2.09647 0.00000 -0.00003 0.00003 0.00000 2.09647 A54 1.92771 0.00005 -0.00014 0.00022 0.00008 1.92779 A55 2.14156 -0.00004 0.00014 -0.00019 -0.00005 2.14151 A56 2.21389 -0.00001 -0.00000 -0.00002 -0.00002 2.21387 A57 1.92102 0.00001 -0.00007 0.00006 -0.00000 1.92102 A58 2.11098 -0.00001 0.00012 -0.00009 0.00003 2.11102 A59 2.25109 -0.00000 -0.00006 0.00002 -0.00004 2.25106 A60 2.06831 0.00001 -0.00002 0.00002 -0.00000 2.06831 A61 2.08423 -0.00000 0.00004 -0.00003 0.00001 2.08424 A62 2.13064 -0.00001 -0.00001 0.00001 -0.00001 2.13063 A63 2.12132 0.00000 -0.00001 -0.00002 -0.00003 2.12130 A64 2.08438 -0.00001 -0.00001 0.00000 -0.00001 2.08437 A65 2.07748 0.00001 0.00002 0.00002 0.00004 2.07752 A66 2.00283 0.00005 -0.00029 0.00039 0.00010 2.00293 A67 2.12369 -0.00003 0.00014 -0.00021 -0.00007 2.12362 A68 2.15666 -0.00002 0.00015 -0.00018 -0.00003 2.15663 A69 2.10731 -0.00001 -0.00001 -0.00002 -0.00002 2.10728 A70 2.10169 0.00000 -0.00006 0.00004 -0.00001 2.10168 A71 2.07412 0.00000 0.00006 -0.00003 0.00003 2.07415 A72 2.10723 0.00001 -0.00006 0.00004 -0.00001 2.10722 A73 2.07730 0.00000 -0.00005 0.00006 0.00001 2.07731 A74 2.09865 -0.00001 0.00011 -0.00010 0.00000 2.09866 A75 2.08874 -0.00001 0.00005 -0.00008 -0.00003 2.08872 A76 2.09937 0.00000 0.00004 -0.00003 0.00001 2.09938 A77 2.09505 0.00001 -0.00009 0.00010 0.00002 2.09507 A78 2.08878 -0.00002 0.00008 -0.00011 -0.00003 2.08875 A79 2.09990 0.00001 0.00000 0.00000 0.00001 2.09991 A80 2.09450 0.00001 -0.00008 0.00010 0.00002 2.09452 A81 2.09680 0.00002 -0.00008 0.00013 0.00005 2.09685 A82 2.09255 -0.00000 0.00003 -0.00006 -0.00003 2.09253 A83 2.09383 -0.00002 0.00005 -0.00007 -0.00002 2.09380 A84 3.14202 -0.00006 -0.00028 -0.00044 -0.00072 3.14130 A85 3.14090 0.00000 -0.00003 0.00016 0.00013 3.14103 D1 0.00692 -0.00000 0.00002 -0.00015 -0.00013 0.00678 D2 3.13989 -0.00000 -0.00002 -0.00008 -0.00010 3.13978 D3 -0.00541 0.00000 0.00012 -0.00001 0.00010 -0.00531 D4 3.12282 0.00000 -0.00005 0.00002 -0.00003 3.12279 D5 -2.84102 0.00001 -0.00087 0.00030 -0.00056 -2.84158 D6 -0.75531 -0.00001 -0.00067 0.00001 -0.00066 -0.75597 D7 1.35823 0.00001 -0.00082 0.00031 -0.00051 1.35772 D8 3.03633 -0.00000 0.00033 -0.00000 0.00032 3.03666 D9 0.01050 -0.00001 -0.00003 -0.00037 -0.00040 0.01010 D10 -1.02866 -0.00001 0.00060 -0.00045 0.00015 -1.02851 D11 1.05701 -0.00000 0.00063 -0.00036 0.00027 1.05727 D12 3.12073 -0.00001 0.00070 -0.00047 0.00023 3.12096 D13 1.97044 -0.00000 0.00103 0.00001 0.00103 1.97148 D14 -2.22708 0.00001 0.00106 0.00009 0.00115 -2.22593 D15 -0.16336 0.00001 0.00113 -0.00001 0.00112 -0.16224 D16 -0.01676 0.00002 0.00004 0.00043 0.00047 -0.01629 D17 3.13153 0.00000 -0.00002 0.00009 0.00008 3.13161 D18 -3.02775 0.00000 -0.00036 0.00001 -0.00035 -3.02810 D19 0.12055 -0.00001 -0.00042 -0.00032 -0.00074 0.11981 D20 -0.00631 0.00000 -0.00015 0.00027 0.00012 -0.00619 D21 -3.13888 0.00000 -0.00011 0.00020 0.00009 -3.13879 D22 0.00201 0.00000 0.00025 -0.00029 -0.00004 0.00197 D23 -3.12680 0.00000 0.00012 -0.00007 0.00006 -3.12674 D24 -0.00114 0.00001 0.00001 0.00020 0.00021 -0.00093 D25 3.13508 0.00001 0.00001 0.00016 0.00018 3.13526 D26 0.01486 -0.00001 -0.00003 -0.00028 -0.00032 0.01454 D27 -3.13378 0.00000 0.00003 0.00006 0.00009 -3.13369 D28 -0.00848 0.00000 0.00002 0.00005 0.00006 -0.00842 D29 3.13860 0.00000 0.00001 0.00008 0.00009 3.13869 D30 -0.91809 0.00001 0.00024 0.00005 0.00029 -0.91780 D31 1.25273 0.00000 0.00035 -0.00006 0.00029 1.25302 D32 -2.98468 0.00000 0.00029 -0.00004 0.00026 -2.98443 D33 -2.98859 -0.00001 0.00011 0.00013 0.00024 -2.98835 D34 -0.81776 -0.00001 0.00021 0.00002 0.00024 -0.81753 D35 1.22800 -0.00001 0.00016 0.00004 0.00020 1.22821 D36 1.17785 0.00001 0.00031 0.00004 0.00035 1.17820 D37 -2.93451 0.00001 0.00042 -0.00007 0.00035 -2.93416 D38 -0.88874 0.00001 0.00037 -0.00005 0.00032 -0.88842 D39 1.23146 0.00001 0.00015 0.00016 0.00032 1.23178 D40 -0.85256 0.00000 0.00003 0.00014 0.00017 -0.85239 D41 -2.95967 0.00001 0.00001 0.00022 0.00023 -2.95944 D42 -2.99720 0.00001 0.00038 -0.00009 0.00028 -2.99692 D43 1.20196 -0.00000 0.00025 -0.00012 0.00014 1.20210 D44 -0.90515 0.00001 0.00024 -0.00004 0.00020 -0.90495 D45 -0.88694 -0.00001 0.00018 -0.00007 0.00011 -0.88683 D46 -2.97097 -0.00002 0.00006 -0.00009 -0.00003 -2.97100 D47 1.20511 -0.00001 0.00004 -0.00001 0.00003 1.20514 D48 -3.06894 -0.00001 0.00051 -0.00016 0.00035 -3.06860 D49 0.06658 -0.00001 0.00050 -0.00007 0.00042 0.06701 D50 1.15166 -0.00000 0.00039 -0.00002 0.00037 1.15203 D51 -1.99600 -0.00000 0.00038 0.00007 0.00044 -1.99555 D52 -0.96732 0.00003 0.00044 0.00012 0.00056 -0.96676 D53 2.16821 0.00003 0.00043 0.00021 0.00064 2.16885 D54 1.11865 -0.00000 0.00033 -0.00019 0.00014 1.11879 D55 -0.98349 -0.00000 0.00038 -0.00024 0.00013 -0.98336 D56 -3.07165 -0.00000 0.00030 -0.00014 0.00016 -3.07149 D57 -1.07154 0.00001 0.00017 -0.00000 0.00017 -1.07137 D58 3.10951 0.00000 0.00021 -0.00006 0.00016 3.10966 D59 1.02134 0.00001 0.00014 0.00004 0.00019 1.02153 D60 -3.12352 -0.00000 0.00032 -0.00021 0.00011 -3.12341 D61 1.05752 -0.00001 0.00036 -0.00026 0.00010 1.05762 D62 -1.03064 -0.00000 0.00029 -0.00016 0.00013 -1.03051 D63 1.92981 -0.00001 0.00023 -0.00003 0.00020 1.93000 D64 -1.22143 -0.00001 0.00019 0.00004 0.00023 -1.22120 D65 -2.17212 0.00000 0.00028 -0.00007 0.00022 -2.17191 D66 0.95982 0.00000 0.00024 0.00001 0.00025 0.96007 D67 -0.10519 0.00001 0.00019 0.00010 0.00029 -0.10490 D68 3.02676 0.00001 0.00014 0.00018 0.00032 3.02708 D69 -0.00399 0.00000 -0.00008 0.00008 -0.00000 -0.00399 D70 3.13122 0.00000 -0.00003 0.00006 0.00003 3.13126 D71 -3.13976 0.00000 -0.00007 -0.00000 -0.00008 -3.13984 D72 -0.00455 0.00000 -0.00002 -0.00002 -0.00004 -0.00459 D73 -3.13325 -0.00000 -0.00004 0.00002 -0.00001 -3.13326 D74 0.01593 -0.00000 0.00003 -0.00006 -0.00003 0.01591 D75 0.00266 0.00000 -0.00005 0.00010 0.00006 0.00272 D76 -3.13134 0.00000 0.00002 0.00003 0.00004 -3.13130 D77 3.13830 -0.00000 0.00010 -0.00007 0.00003 3.13834 D78 -0.00171 -0.00000 0.00007 -0.00004 0.00003 -0.00168 D79 0.00296 -0.00000 0.00005 -0.00005 -0.00000 0.00295 D80 -3.13706 -0.00000 0.00002 -0.00003 -0.00001 -3.13707 D81 0.00063 -0.00000 0.00008 -0.00011 -0.00003 0.00059 D82 -3.14088 0.00000 -0.00002 0.00002 0.00001 -3.14087 D83 3.13449 -0.00000 0.00002 -0.00003 -0.00002 3.13448 D84 -0.00701 0.00000 -0.00008 0.00011 0.00002 -0.00699 D85 0.00320 -0.00000 -0.00023 0.00017 -0.00006 0.00314 D86 -3.12365 0.00000 -0.00004 0.00013 0.00009 -3.12356 D87 3.13087 -0.00000 -0.00009 -0.00007 -0.00016 3.13071 D88 0.00402 -0.00000 0.00009 -0.00011 -0.00001 0.00400 D89 -2.93288 0.00001 0.00078 0.00042 0.00120 -2.93169 D90 0.21059 0.00001 0.00096 0.00014 0.00111 0.21170 D91 0.22313 0.00001 0.00064 0.00066 0.00130 0.22444 D92 -2.91658 0.00001 0.00082 0.00039 0.00121 -2.91536 D93 -3.14126 -0.00000 0.00009 -0.00013 -0.00005 -3.14131 D94 0.00067 0.00000 -0.00001 0.00004 0.00003 0.00070 D95 -0.00126 -0.00000 0.00011 -0.00016 -0.00005 -0.00130 D96 3.14067 -0.00000 0.00002 0.00002 0.00004 3.14071 D97 3.13955 0.00000 -0.00015 0.00022 0.00007 3.13962 D98 -0.00238 0.00000 -0.00005 0.00004 -0.00001 -0.00239 D99 -0.00213 0.00000 -0.00005 0.00008 0.00003 -0.00210 D100 3.13913 -0.00000 0.00005 -0.00010 -0.00005 3.13908 D101 -3.13050 -0.00000 0.00019 -0.00018 0.00001 -3.13049 D102 0.02418 -0.00000 0.00023 -0.00016 0.00007 0.02424 D103 0.00922 0.00000 0.00001 0.00009 0.00010 0.00931 D104 -3.11929 0.00000 0.00004 0.00011 0.00016 -3.11914 D105 3.13254 0.00000 -0.00019 0.00020 0.00001 3.13255 D106 -0.00671 0.00000 -0.00020 0.00021 0.00001 -0.00670 D107 -0.00721 -0.00000 -0.00001 -0.00007 -0.00008 -0.00729 D108 3.13672 -0.00000 -0.00002 -0.00006 -0.00008 3.13664 D109 -0.00500 -0.00000 0.00002 -0.00007 -0.00005 -0.00505 D110 -3.14010 0.00000 -0.00001 0.00002 0.00001 -3.14009 D111 3.12371 -0.00000 -0.00002 -0.00009 -0.00011 3.12360 D112 -0.01138 -0.00000 -0.00005 -0.00000 -0.00005 -0.01144 D113 0.00104 0.00000 -0.00001 0.00002 0.00002 0.00105 D114 -3.13857 -0.00000 0.00005 -0.00004 0.00001 -3.13857 D115 3.14025 0.00000 0.00001 0.00001 0.00002 3.14027 D116 0.00065 -0.00000 0.00006 -0.00005 0.00001 0.00066 D117 -0.00132 0.00000 -0.00004 0.00002 -0.00001 -0.00133 D118 -3.14013 0.00000 -0.00008 0.00009 0.00001 -3.14012 D119 3.13380 -0.00000 -0.00001 -0.00007 -0.00007 3.13372 D120 -0.00502 -0.00000 -0.00005 -0.00000 -0.00005 -0.00507 D121 0.00329 0.00000 0.00003 0.00000 0.00003 0.00332 D122 -3.14108 -0.00000 0.00007 -0.00006 0.00001 -3.14107 D123 -3.14028 0.00000 -0.00002 0.00006 0.00004 -3.14024 D124 -0.00147 0.00000 0.00002 -0.00000 0.00002 -0.00145 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.005357 0.000006 NO RMS Displacement 0.001039 0.000004 NO Predicted change in Energy=-1.523554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760953 -1.706076 2.595190 2 9 0 -3.549740 -0.991282 1.768768 3 9 0 -6.992554 -0.953559 -1.396059 4 8 0 -0.814757 0.234434 -1.267825 5 7 0 -2.115476 2.018201 0.701043 6 7 0 1.554813 -1.054284 0.250221 7 7 0 -1.846955 2.725366 -0.421243 8 7 0 -3.655724 3.570792 0.626810 9 7 0 8.629844 0.995683 -1.669090 10 6 0 -1.513353 -0.223379 -0.136345 11 6 0 -0.879128 -1.582819 0.286109 12 6 0 -1.363469 0.816256 1.002095 13 6 0 -2.998574 -0.432542 -0.467721 14 6 0 -0.817900 -2.561628 -0.891053 15 6 0 0.488460 -1.411377 0.896604 16 6 0 -3.943114 -0.801144 0.488702 17 6 0 -3.470819 -0.250527 -1.767459 18 6 0 2.657553 -0.986098 1.075638 19 6 0 -5.286510 -0.982340 0.210514 20 6 0 -4.810283 -0.422026 -2.099732 21 6 0 -3.199741 2.528400 1.302394 22 6 0 2.415506 -1.303738 2.383545 23 6 0 -5.696057 -0.784968 -1.098828 24 6 0 3.952372 -0.574560 0.499503 25 6 0 -2.797628 3.643921 -0.419603 26 6 0 5.150097 -0.720947 1.210265 27 6 0 3.988606 -0.022396 -0.786711 28 6 0 6.354975 -0.316857 0.658388 29 6 0 5.188278 0.383190 -1.349876 30 6 0 6.377159 0.238535 -0.626357 31 6 0 7.622987 0.657079 -1.203326 32 1 0 -1.531603 -2.000428 1.057837 33 1 0 -0.308772 1.079430 1.102706 34 1 0 -1.729449 0.427901 1.951417 35 1 0 -0.157515 -2.176879 -1.668890 36 1 0 -1.813374 -2.712801 -1.315203 37 1 0 -0.436369 -3.527768 -0.552613 38 1 0 -1.010070 1.181837 -1.367469 39 1 0 -2.757276 0.026696 -2.533535 40 1 0 -5.983763 -1.265182 0.988650 41 1 0 -5.164503 -0.278295 -3.113136 42 1 0 -3.608231 2.118643 2.214737 43 1 0 3.100126 -1.311202 3.218617 44 1 0 -2.866520 4.390433 -1.197542 45 1 0 5.150668 -1.164911 2.199536 46 1 0 3.062398 0.086490 -1.338269 47 1 0 7.277908 -0.434885 1.214537 48 1 0 5.208120 0.812430 -2.345165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447019 0.000000 3 F 8.752898 4.676593 0.000000 4 O 4.601231 4.266545 6.292293 0.000000 5 N 5.072660 3.500591 6.084002 2.958062 0.000000 6 N 2.560064 5.326013 8.705048 3.095177 4.807747 7 N 5.961353 4.637790 6.400152 2.826106 1.353407 8 N 7.157297 4.704022 5.974629 4.774099 2.188244 9 N 9.348960 12.810510 15.745902 9.483723 11.051017 10 C 3.851252 2.892404 5.669364 1.406370 2.467478 11 C 2.834945 3.111328 6.371785 2.391916 3.829892 12 C 3.662415 2.938496 6.369458 2.406687 1.449420 13 C 5.013717 2.370202 4.133419 2.419521 2.855172 14 C 3.921561 4.123540 6.400568 2.821335 5.019294 15 C 1.745364 4.152614 7.837823 3.015265 4.310537 16 C 5.233014 1.352577 3.588125 3.734224 3.366609 17 C 6.249738 3.613841 3.610375 2.745813 3.616294 18 C 2.534660 6.245874 9.961672 4.363307 5.652251 19 C 6.540817 2.333368 2.343607 4.864422 4.393099 20 C 7.397956 4.108322 2.353718 4.133672 4.589230 21 C 5.940472 3.567656 5.813013 4.190042 1.340730 22 C 1.715872 6.004975 10.144931 5.112051 5.864800 23 C 7.495812 3.587806 1.340773 4.989473 4.890588 24 C 3.982134 7.620129 11.114324 5.148149 6.601652 25 C 7.097531 5.180709 6.299817 4.034335 2.089053 26 C 4.706707 8.721936 12.421393 6.529408 7.781439 27 C 4.968881 8.018470 11.037402 4.834224 6.605851 28 C 6.080643 9.989553 13.519715 7.444412 8.786516 29 C 6.287272 9.379129 12.254048 6.005438 7.760435 30 C 6.760299 10.285543 13.444804 7.220468 8.778044 31 C 8.191504 11.678196 14.705283 8.448569 10.015835 32 H 2.775952 2.365729 6.077789 3.304116 4.076467 33 H 3.336295 3.903249 7.419556 2.566994 2.075284 34 H 3.342216 2.315362 6.388607 3.352255 2.059492 35 H 4.387211 4.972959 6.949008 2.531255 5.200855 36 H 4.788720 3.935667 5.470409 3.112182 5.151591 37 H 3.828944 4.638496 7.093766 3.848229 5.928644 38 H 5.213371 4.583487 6.352232 0.972444 2.490014 39 H 6.456334 4.491557 4.493588 2.327779 3.852336 40 H 6.947413 2.570618 2.607989 5.836022 5.082023 41 H 8.350723 5.191223 2.597326 4.752721 5.396148 42 H 5.819192 3.142284 5.824939 4.845821 2.128304 43 H 2.452818 6.813598 11.103393 6.151703 6.680240 44 H 8.044303 6.182932 6.754393 4.635407 3.129885 45 H 4.440608 8.712795 12.666128 7.040387 8.073074 46 H 4.897147 7.384825 10.108764 3.880616 5.890728 47 H 6.781802 10.856090 14.516553 8.491250 9.721984 48 H 7.108254 9.842659 12.364302 6.145713 8.022988 6 7 8 9 10 6 N 0.000000 7 N 5.129195 0.000000 8 N 6.977309 2.254951 0.000000 9 N 7.611977 10.691690 12.760781 0.000000 10 C 3.202105 2.981200 4.423561 10.330531 0.000000 11 C 2.490924 4.471855 5.863896 10.044502 1.558456 12 C 3.546915 2.429887 3.603157 10.345711 1.548984 13 C 4.651380 3.361661 4.201967 11.777233 1.536047 14 C 3.033869 5.406661 6.925585 10.125200 2.553556 15 C 1.297087 4.929860 6.486066 8.868983 2.546680 16 C 5.508916 4.202161 4.383548 12.882699 2.574536 17 C 5.474855 3.647625 4.513224 12.165063 2.548126 18 C 1.379129 6.025463 7.798985 6.865075 4.409886 19 C 6.841817 5.096738 4.854254 14.181340 3.864330 20 C 6.814432 4.637318 4.970879 13.521553 3.842408 21 C 6.045534 2.199943 1.323221 12.293007 3.533576 22 C 2.313890 6.501467 7.981665 7.767187 4.790923 23 C 7.380216 5.253299 5.110130 14.447400 4.328599 24 C 2.457756 6.735686 8.665060 5.389546 5.513781 25 C 6.439375 1.321941 1.355232 11.796674 4.084802 26 C 3.736157 7.968540 9.813355 4.831785 6.816341 27 C 2.839607 6.460459 8.564159 4.832823 5.543908 28 C 4.873598 8.814328 10.739130 3.509266 7.908914 29 C 4.222406 7.472793 9.606480 3.510189 6.837576 30 C 5.069003 8.594326 10.645802 2.595218 7.919195 31 C 6.470263 9.724673 11.791881 1.159892 9.240474 32 H 3.327671 4.961880 5.977973 10.939279 2.141099 33 H 2.958448 2.719840 4.199458 9.358885 2.164156 34 H 3.984635 3.304794 3.916999 10.988422 2.197638 35 H 2.806292 5.333183 7.109390 9.342528 2.828985 36 H 4.067667 5.511257 6.830023 11.087782 2.770730 37 H 3.275281 6.411606 7.883200 10.193348 3.500309 38 H 3.767729 1.994543 4.084573 9.646428 1.934836 39 H 5.245181 3.545882 4.832764 11.460921 2.712269 40 H 7.577591 5.918230 5.379344 15.024401 4.726048 41 H 7.554041 5.222489 5.574861 13.928112 4.711178 42 H 6.370543 3.227785 2.152325 12.888586 3.924432 43 H 3.356392 7.349562 8.728851 7.732347 5.807178 44 H 7.161645 2.101096 2.150097 11.996378 4.923867 45 H 4.091728 8.424337 10.121901 5.633747 7.124043 46 H 2.469308 5.648570 7.818891 5.650888 4.741111 47 H 5.836726 9.794186 11.659124 3.491355 8.896959 48 H 4.854617 7.558762 9.747252 3.492686 7.150524 11 12 13 14 15 11 C 0.000000 12 C 2.550056 0.000000 13 C 2.526549 2.528522 0.000000 14 C 1.532164 3.910468 3.076940 0.000000 15 C 1.507446 2.898813 3.870259 2.495070 0.000000 16 C 3.168607 3.087738 1.393832 3.843174 4.491950 17 C 3.564970 3.639970 1.394799 3.625915 4.911283 18 C 3.672539 4.407097 5.888985 4.292894 2.217629 19 C 4.448743 4.387688 2.448864 4.865807 5.831387 20 C 4.742748 4.799500 2.438413 4.688062 6.167132 21 C 4.829100 2.528539 3.455568 6.032642 5.411962 22 C 3.915576 4.547903 6.180692 4.770764 2.436408 23 C 5.075178 5.074359 2.792654 5.195778 6.528583 24 C 4.940194 5.517711 7.019354 5.351409 3.585616 25 C 5.612262 3.474727 4.081697 6.530730 6.171452 26 C 6.160230 6.695735 8.324641 6.589433 4.722916 27 C 5.223092 5.705074 7.006472 5.437010 4.124784 28 C 7.353468 7.808742 9.421804 7.673976 5.972497 29 C 6.584455 6.974575 8.274549 6.704972 5.509577 30 C 7.536818 7.931137 9.401057 7.725273 6.302253 31 C 8.917484 9.254492 10.702614 9.039146 7.719436 32 H 1.093474 2.822248 2.633932 2.149998 2.110363 33 H 2.842483 1.091681 3.462273 4.182295 2.623390 34 H 2.745778 1.089024 2.864135 4.224671 3.068337 35 H 2.166945 4.188956 3.543605 1.090491 2.754095 36 H 2.171146 4.245767 2.706013 1.092578 3.447352 37 H 2.163866 4.706079 4.019020 1.092489 2.726656 38 H 3.224095 2.423505 2.714758 3.778549 3.754514 39 H 3.750782 3.881596 2.129956 3.627443 4.936467 40 H 5.162534 5.067513 3.424275 5.648026 6.474528 41 H 5.623263 5.707980 3.422464 5.389269 7.022669 42 H 4.986826 2.864554 3.751774 6.271907 5.566093 43 H 4.950539 5.418738 7.180200 5.814110 3.496080 44 H 6.467665 4.457837 4.879669 7.254098 7.021563 45 H 6.339896 6.913238 8.605856 6.864864 4.847119 46 H 4.578299 5.059463 6.145130 4.719030 3.723362 47 H 8.289569 8.734064 10.413264 8.631260 6.866675 48 H 7.050915 7.374954 8.510263 7.057735 6.142441 16 17 18 19 20 16 C 0.000000 17 C 2.369916 0.000000 18 C 6.629291 6.795676 0.000000 19 C 1.383812 2.782924 7.991032 0.000000 20 C 2.756030 1.390677 8.134478 2.424454 0.000000 21 C 3.507216 4.149689 6.834545 4.227542 4.782606 22 C 6.653952 7.279348 1.367517 8.009145 8.549223 23 C 2.365021 2.384194 8.634325 1.386024 1.384966 24 C 7.898744 7.768390 1.475754 9.252391 9.141303 25 C 4.679291 4.175719 7.309708 5.290924 4.837928 26 C 9.122147 9.132816 2.510220 10.487641 10.500219 27 C 8.071264 7.527080 2.483700 9.377832 8.905289 28 C 10.310866 10.121036 3.780597 11.669089 11.501360 29 C 9.389639 8.692291 3.763328 10.678046 10.058920 30 C 10.432273 9.925924 4.269892 11.757214 11.303364 31 C 11.779816 11.145157 5.705194 13.089758 12.512163 32 H 2.752740 3.847728 4.310245 3.981681 4.817814 33 H 4.137874 4.472714 3.614723 5.461207 5.724821 34 H 2.924107 4.162052 4.691713 4.203832 5.160012 35 H 4.569311 3.833867 4.107919 5.591572 4.991331 36 H 3.382942 3.002408 5.356007 4.169531 3.852869 37 H 4.562464 4.628612 4.322457 5.530410 5.583040 38 H 3.997540 2.875229 4.911229 5.045952 4.189297 39 H 3.350440 1.082990 6.585761 3.865875 2.145781 40 H 2.151634 3.865301 8.646259 1.082431 3.409702 41 H 3.839062 2.163373 8.901200 3.399590 1.083106 42 H 3.408299 4.635702 7.084985 4.055814 5.149230 43 H 7.570985 8.316448 2.212221 8.915856 9.573402 44 H 5.563718 4.714710 8.036779 6.058521 5.268010 45 H 9.260461 9.534316 2.740573 10.626581 10.874563 46 H 7.294033 6.555967 2.672320 8.558352 7.925751 47 H 11.250436 11.156228 4.655191 12.616353 12.534309 48 H 9.714911 8.762854 4.630549 10.949428 10.097155 21 22 23 24 25 21 C 0.000000 22 C 6.883688 0.000000 23 C 4.793315 8.842709 0.000000 24 C 7.837456 2.538360 9.782184 0.000000 25 C 2.090778 7.714514 5.336413 8.012667 0.000000 26 C 8.960276 3.032198 11.089413 1.400413 9.212757 27 C 7.908429 3.763908 9.719652 1.400194 7.722022 28 C 9.990137 4.412428 12.187466 2.421602 10.030951 29 C 9.055127 4.946961 10.949720 2.421766 8.675971 30 C 10.033971 5.208916 12.125731 2.794329 9.788571 31 C 11.265519 6.620295 13.397290 4.229654 10.868518 32 H 4.832471 4.221676 4.844711 5.693753 5.970287 33 H 3.239921 3.839495 6.111102 4.610519 3.884385 34 H 2.644822 4.512866 5.148692 5.949460 4.135883 35 H 6.342186 4.879041 5.739150 4.915336 6.512499 36 H 6.020301 5.792204 4.340344 6.411635 6.494519 37 H 6.910459 4.658382 5.956981 5.393462 7.551580 38 H 3.706219 5.655329 5.089103 5.585368 3.186797 39 H 4.600940 7.259848 3.369513 7.387841 4.189828 40 H 4.715981 8.514396 2.161237 9.972111 6.019462 41 H 5.588804 9.419212 2.143992 9.811032 5.314226 42 H 1.080340 6.930122 4.875417 8.207197 3.150126 43 H 7.622518 1.079864 9.812751 2.943220 8.519002 44 H 3.134946 8.552635 5.899221 8.603976 1.080378 45 H 9.174679 2.744858 11.343501 2.162068 9.651951 46 H 7.221524 4.025308 8.804959 2.146264 6.916587 47 H 10.888981 5.075868 13.183246 3.404405 10.991974 48 H 9.324235 5.885368 11.090813 3.404817 8.707304 26 27 28 29 30 26 C 0.000000 27 C 2.413493 0.000000 28 C 1.385492 2.788319 0.000000 29 C 2.788350 1.385954 2.425773 0.000000 30 C 2.408207 2.408108 1.399829 1.399230 0.000000 31 C 3.720156 3.720750 2.454054 2.454445 1.435326 32 H 6.804809 6.147168 8.074162 7.525657 8.390351 33 H 5.749103 4.821968 6.822944 6.059494 6.956899 34 H 7.014080 6.355806 8.220980 7.665212 8.508694 35 H 6.211281 4.755034 7.161594 5.935758 7.044364 36 H 7.670424 6.417208 8.738280 7.655684 8.733254 37 H 6.495736 5.650029 7.609128 6.896946 7.785540 38 H 6.943555 5.174380 7.784219 6.249613 7.483997 39 H 8.780749 6.968552 9.661238 8.041141 9.333815 40 H 11.149356 10.205124 12.379534 11.532577 12.556345 41 H 11.192797 9.447599 12.121232 10.522676 11.817832 42 H 9.261779 8.444209 10.373975 9.648670 10.550575 43 H 2.929891 4.300357 4.258819 5.301176 5.284359 44 H 9.807645 8.163002 10.518509 8.997831 10.149390 45 H 1.084325 3.401970 2.131828 3.872513 3.385204 46 H 3.391971 1.083482 3.871743 2.146516 3.393756 47 H 2.146958 3.872292 1.083991 3.407641 2.157251 48 H 3.872427 2.147773 3.407623 1.084085 2.156457 31 32 33 34 35 31 C 0.000000 32 H 9.797026 0.000000 33 H 8.270972 3.314039 0.000000 34 H 9.872841 2.595074 1.778517 0.000000 35 H 8.293629 3.058479 4.278805 4.728899 0.000000 36 H 10.020655 2.493630 4.742482 4.532313 1.776000 37 H 9.104372 2.475047 4.897207 4.856907 1.774467 38 H 8.650548 4.034962 2.569839 3.478639 3.478316 39 H 10.484116 4.302262 4.508400 4.618678 3.515979 40 H 13.915585 4.512992 6.141314 4.678957 6.468298 41 H 12.963109 5.793161 6.572280 6.160195 5.546206 42 H 11.830452 4.755791 3.633594 2.541214 6.741032 43 H 6.624499 5.157220 4.670416 5.287255 5.937115 44 H 11.134080 6.907376 4.774512 5.187537 7.119724 45 H 4.583828 6.830396 6.003798 7.066443 6.645720 46 H 4.598125 5.585821 4.278911 5.822405 3.949682 47 H 2.675355 8.948909 7.737142 9.078539 8.162978 48 H 2.675726 8.057075 6.511160 8.169354 6.179268 36 37 38 39 40 36 H 0.000000 37 H 1.772529 0.000000 38 H 3.976963 4.813886 0.000000 39 H 3.143267 4.684535 2.397246 0.000000 40 H 4.979507 6.186143 6.023024 4.948228 0.000000 41 H 4.515468 6.282564 4.736946 2.494735 4.297648 42 H 6.246987 7.042790 4.523300 5.257990 4.312391 43 H 6.830995 5.625134 6.643879 8.317834 9.353711 44 H 7.181846 8.307796 3.710846 4.564977 6.817817 45 H 7.952813 6.661261 7.495694 9.292871 11.200529 46 H 5.622252 5.091315 4.217301 5.941451 9.437934 47 H 9.707723 8.496988 8.830125 10.722220 13.289557 48 H 7.923980 7.342398 6.305413 8.006272 11.861241 41 42 43 44 45 41 H 0.000000 42 H 6.045951 0.000000 43 H 10.462413 7.600899 0.000000 44 H 5.545020 4.165911 9.360127 0.000000 45 H 11.636723 9.354158 2.294482 10.328470 0.000000 46 H 8.424080 7.826288 4.766569 7.327742 4.294524 47 H 13.174478 11.226261 4.715732 11.489614 2.455262 48 H 10.458048 10.011341 6.317366 8.906119 4.956559 46 47 48 46 H 0.000000 47 H 4.955721 0.000000 48 H 2.478901 4.302475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627508 0.0596963 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2657469563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2236186698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000020 0.000126 0.000079 Rot= 1.000000 0.000010 0.000006 -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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3606 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438187 A.U. after 7 cycles NFock= 7 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 0.000018779 -0.000012034 0.000028794 2 9 0.000003122 -0.000002143 -0.000000099 3 9 0.000000217 0.000000535 -0.000003640 4 8 -0.000027478 0.000007885 -0.000003941 5 7 0.000008671 0.000000177 -0.000020763 6 7 -0.000001248 -0.000007819 -0.000039228 7 7 -0.000010269 -0.000023658 0.000014636 8 7 -0.000039887 0.000040300 0.000019879 9 7 0.000029531 0.000015209 -0.000013536 10 6 0.000008578 0.000018134 -0.000014196 11 6 -0.000001583 -0.000017671 0.000012082 12 6 0.000004925 -0.000004377 0.000017223 13 6 0.000009232 -0.000001853 0.000052956 14 6 0.000000774 0.000012037 0.000017097 15 6 -0.000003467 0.000010188 -0.000030316 16 6 0.000007229 0.000010001 -0.000033434 17 6 -0.000012886 -0.000004619 -0.000015373 18 6 0.000019949 -0.000005786 0.000013401 19 6 -0.000005049 -0.000004703 0.000001014 20 6 0.000020960 0.000013293 -0.000009797 21 6 0.000002650 -0.000001772 -0.000001705 22 6 -0.000020596 0.000003975 -0.000010586 23 6 -0.000011840 -0.000004216 0.000021372 24 6 -0.000017825 0.000011866 -0.000002332 25 6 0.000024813 -0.000010969 -0.000000702 26 6 -0.000013014 -0.000021344 0.000015212 27 6 0.000000888 -0.000008117 0.000023690 28 6 0.000042548 0.000013097 -0.000012229 29 6 -0.000005511 0.000017792 -0.000032523 30 6 -0.000001919 -0.000004755 0.000017736 31 6 -0.000036989 -0.000019734 0.000015405 32 1 -0.000006127 0.000005432 -0.000011065 33 1 -0.000005950 0.000000629 0.000001739 34 1 0.000007024 -0.000009127 0.000004615 35 1 0.000001867 0.000001022 -0.000011225 36 1 0.000002462 0.000001281 -0.000001273 37 1 0.000000536 0.000001119 -0.000001320 38 1 0.000009300 -0.000006977 0.000007307 39 1 -0.000003366 0.000004310 -0.000003534 40 1 0.000000982 0.000000014 0.000000622 41 1 0.000001270 0.000003112 -0.000000152 42 1 0.000008920 -0.000016873 -0.000005049 43 1 -0.000002763 -0.000003793 -0.000000230 44 1 0.000000169 0.000000852 0.000007768 45 1 0.000001091 0.000000419 -0.000013835 46 1 -0.000000869 0.000003502 -0.000002997 47 1 -0.000006548 -0.000002076 -0.000003872 48 1 -0.000001305 -0.000001765 0.000006399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052956 RMS 0.000014484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035054 RMS 0.000007936 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= -1.38D-07 DEPred=-1.52D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.99D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00347 0.00526 0.00688 0.00750 Eigenvalues --- 0.00951 0.01063 0.01255 0.01513 0.01602 Eigenvalues --- 0.01651 0.01739 0.01793 0.01818 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02177 Eigenvalues --- 0.02189 0.02193 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02252 0.02277 0.02281 Eigenvalues --- 0.02291 0.02420 0.02469 0.02501 0.02541 Eigenvalues --- 0.02733 0.03279 0.03825 0.04894 0.05057 Eigenvalues --- 0.05422 0.05615 0.05683 0.05844 0.06214 Eigenvalues --- 0.07191 0.07661 0.08152 0.09265 0.12725 Eigenvalues --- 0.14752 0.15934 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16042 0.16079 0.16241 0.16985 Eigenvalues --- 0.17556 0.19052 0.20396 0.22001 0.22327 Eigenvalues --- 0.22675 0.22990 0.23333 0.23628 0.24000 Eigenvalues --- 0.24157 0.24538 0.24901 0.24972 0.25002 Eigenvalues --- 0.25072 0.25267 0.25652 0.25862 0.26616 Eigenvalues --- 0.27437 0.28391 0.29004 0.29471 0.30355 Eigenvalues --- 0.31136 0.32329 0.32999 0.33728 0.34497 Eigenvalues --- 0.34532 0.34542 0.34645 0.34871 0.35213 Eigenvalues --- 0.35361 0.35440 0.35490 0.35510 0.35603 Eigenvalues --- 0.35658 0.35742 0.35868 0.35948 0.36045 Eigenvalues --- 0.36244 0.39552 0.40191 0.41962 0.42561 Eigenvalues --- 0.43097 0.43311 0.44964 0.45853 0.46537 Eigenvalues --- 0.46745 0.47138 0.47616 0.47683 0.47808 Eigenvalues --- 0.48183 0.48348 0.49515 0.49636 0.52295 Eigenvalues --- 0.52955 0.53644 0.54908 0.56377 0.60463 Eigenvalues --- 0.62344 0.65313 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.38033209D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48362 -0.16137 -0.19873 -0.13141 0.01185 RFO-DIIS coefs: -0.00206 -0.00232 0.00104 -0.00248 0.00187 Iteration 1 RMS(Cart)= 0.00105724 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29826 0.00003 -0.00001 0.00008 0.00007 3.29833 R2 3.24253 -0.00002 0.00003 -0.00006 -0.00004 3.24249 R3 2.55600 0.00000 -0.00001 0.00000 -0.00000 2.55600 R4 2.53369 0.00000 -0.00003 0.00001 -0.00002 2.53367 R5 2.65765 -0.00001 -0.00000 -0.00001 -0.00001 2.65764 R6 1.83765 -0.00001 0.00002 -0.00002 -0.00001 1.83765 R7 2.55757 -0.00003 -0.00002 -0.00004 -0.00006 2.55751 R8 2.73901 -0.00000 0.00001 -0.00001 0.00000 2.73901 R9 2.53361 0.00000 0.00002 -0.00001 0.00001 2.53362 R10 2.45114 0.00001 0.00001 0.00002 0.00002 2.45116 R11 2.60618 0.00002 -0.00003 0.00005 0.00002 2.60619 R12 2.49811 0.00000 0.00001 -0.00000 0.00001 2.49811 R13 2.50053 0.00002 -0.00003 0.00006 0.00003 2.50055 R14 2.56102 0.00002 -0.00003 0.00005 0.00003 2.56105 R15 2.19188 0.00004 -0.00000 0.00003 0.00002 2.19190 R16 2.94506 0.00000 -0.00000 0.00001 0.00001 2.94507 R17 2.92716 -0.00001 0.00002 -0.00003 -0.00001 2.92714 R18 2.90271 -0.00001 0.00005 -0.00006 -0.00001 2.90269 R19 2.89537 -0.00002 0.00003 -0.00006 -0.00003 2.89534 R20 2.84866 -0.00001 0.00000 -0.00002 -0.00002 2.84864 R21 2.06637 -0.00001 -0.00001 -0.00001 -0.00002 2.06635 R22 2.06298 -0.00001 0.00000 -0.00002 -0.00001 2.06297 R23 2.05796 0.00000 -0.00000 0.00001 0.00000 2.05796 R24 2.63396 -0.00002 0.00003 -0.00006 -0.00003 2.63393 R25 2.63579 0.00002 -0.00001 0.00004 0.00003 2.63582 R26 2.06073 0.00001 -0.00000 0.00002 0.00002 2.06075 R27 2.06467 -0.00000 -0.00001 -0.00001 -0.00001 2.06466 R28 2.06451 0.00000 -0.00001 0.00000 -0.00000 2.06450 R29 2.61502 0.00000 -0.00003 0.00001 -0.00002 2.61501 R30 2.62800 -0.00001 0.00001 -0.00003 -0.00002 2.62798 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58423 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R33 2.78877 -0.00001 0.00001 -0.00003 -0.00002 2.78875 R34 2.61920 -0.00000 0.00003 -0.00001 0.00002 2.61922 R35 2.04550 -0.00000 0.00001 -0.00000 0.00000 2.04550 R36 2.61721 0.00002 -0.00001 0.00004 0.00003 2.61723 R37 2.04677 0.00000 0.00001 -0.00000 0.00001 2.04678 R38 2.04155 -0.00000 -0.00001 -0.00001 -0.00002 2.04153 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64640 0.00001 0.00000 0.00002 0.00002 2.64642 R41 2.64598 -0.00001 0.00003 -0.00003 0.00000 2.64598 R42 2.04162 -0.00000 -0.00001 0.00000 -0.00001 2.04161 R43 2.61820 0.00002 -0.00002 0.00005 0.00003 2.61823 R44 2.04908 -0.00001 0.00000 -0.00003 -0.00003 2.04905 R45 2.61907 0.00000 -0.00002 0.00001 -0.00001 2.61907 R46 2.04748 0.00000 -0.00001 0.00001 0.00000 2.04749 R47 2.64529 -0.00001 0.00002 -0.00002 0.00000 2.64530 R48 2.04845 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R49 2.64416 0.00001 0.00001 0.00002 0.00003 2.64419 R50 2.04862 -0.00001 0.00001 -0.00002 -0.00001 2.04861 R51 2.71237 -0.00001 -0.00002 -0.00002 -0.00003 2.71234 A1 1.56171 -0.00001 -0.00000 -0.00002 -0.00003 1.56168 A2 1.87530 0.00000 -0.00010 0.00004 -0.00006 1.87524 A3 2.09739 -0.00000 0.00008 -0.00002 0.00006 2.09745 A4 1.91086 0.00000 0.00000 -0.00002 -0.00002 1.91085 A5 2.26789 0.00000 -0.00001 0.00003 0.00002 2.26791 A6 1.95272 -0.00002 -0.00001 -0.00006 -0.00007 1.95265 A7 1.79195 0.00000 -0.00004 0.00003 -0.00000 1.79194 A8 1.79111 -0.00003 -0.00004 -0.00006 -0.00009 1.79101 A9 1.87538 0.00001 -0.00004 0.00012 0.00009 1.87546 A10 1.90155 0.00001 0.00002 0.00007 0.00009 1.90163 A11 1.92950 -0.00001 0.00006 -0.00008 -0.00001 1.92949 A12 1.92502 -0.00001 -0.00003 -0.00004 -0.00008 1.92494 A13 1.91048 0.00000 -0.00003 -0.00005 -0.00008 1.91040 A14 1.92145 0.00000 0.00002 -0.00002 -0.00000 1.92144 A15 1.94471 0.00001 0.00000 0.00007 0.00007 1.94477 A16 1.96035 0.00000 -0.00002 0.00003 0.00001 1.96036 A17 1.85628 -0.00001 -0.00002 -0.00008 -0.00010 1.85618 A18 1.92576 -0.00001 0.00000 -0.00005 -0.00004 1.92571 A19 1.89874 -0.00000 0.00004 -0.00003 0.00000 1.89875 A20 1.87439 0.00001 -0.00001 0.00007 0.00006 1.87445 A21 1.93234 -0.00002 0.00004 -0.00010 -0.00006 1.93228 A22 1.89704 0.00000 0.00008 -0.00005 0.00003 1.89707 A23 1.87803 0.00001 -0.00008 0.00013 0.00005 1.87807 A24 1.89972 0.00001 0.00001 0.00001 0.00002 1.89974 A25 1.94853 0.00000 -0.00005 0.00003 -0.00002 1.94851 A26 1.90743 -0.00000 0.00000 -0.00002 -0.00001 1.90741 A27 2.14505 0.00001 -0.00002 0.00005 0.00002 2.14508 A28 2.10672 -0.00001 0.00002 -0.00002 -0.00001 2.10671 A29 2.03140 -0.00001 0.00000 -0.00002 -0.00002 2.03138 A30 1.92498 0.00001 -0.00002 0.00006 0.00004 1.92502 A31 1.92863 -0.00000 -0.00001 0.00000 -0.00001 1.92862 A32 1.91867 -0.00001 -0.00001 -0.00003 -0.00004 1.91863 A33 1.90041 -0.00000 0.00001 -0.00001 -0.00000 1.90041 A34 1.89811 -0.00000 0.00002 -0.00001 0.00002 1.89812 A35 1.89241 0.00000 0.00000 -0.00001 -0.00000 1.89240 A36 1.98571 0.00001 0.00001 0.00002 0.00004 1.98575 A37 2.11364 -0.00001 0.00002 -0.00006 -0.00004 2.11359 A38 2.18380 0.00001 -0.00003 0.00003 0.00000 2.18381 A39 2.08230 -0.00001 0.00001 -0.00004 -0.00003 2.08227 A40 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04226 A41 2.15862 0.00001 -0.00002 0.00004 0.00003 2.15864 A42 2.13254 0.00000 0.00001 0.00000 0.00001 2.13255 A43 2.05951 0.00000 -0.00002 0.00004 0.00001 2.05952 A44 2.09112 -0.00001 0.00002 -0.00004 -0.00002 2.09110 A45 2.00359 0.00001 0.00002 0.00002 0.00004 2.00363 A46 2.07338 -0.00001 0.00003 -0.00002 0.00000 2.07338 A47 2.20614 -0.00000 -0.00005 0.00000 -0.00005 2.20609 A48 2.04667 -0.00000 0.00002 -0.00002 -0.00000 2.04667 A49 2.11185 0.00000 0.00002 -0.00000 0.00002 2.11187 A50 2.12466 0.00000 -0.00004 0.00002 -0.00001 2.12465 A51 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06651 A52 2.12021 -0.00000 0.00001 -0.00002 -0.00001 2.12020 A53 2.09647 0.00000 -0.00001 0.00001 0.00001 2.09648 A54 1.92779 0.00002 0.00002 0.00004 0.00006 1.92785 A55 2.14151 -0.00002 0.00001 -0.00012 -0.00011 2.14140 A56 2.21387 0.00001 -0.00003 0.00009 0.00005 2.21392 A57 1.92102 0.00001 -0.00002 0.00004 0.00002 1.92103 A58 2.11102 -0.00001 0.00006 -0.00005 0.00002 2.11103 A59 2.25106 -0.00000 -0.00005 0.00001 -0.00003 2.25102 A60 2.06831 0.00001 -0.00001 0.00002 0.00001 2.06832 A61 2.08424 -0.00000 0.00002 -0.00002 0.00000 2.08425 A62 2.13063 -0.00000 -0.00001 -0.00001 -0.00001 2.13062 A63 2.12130 0.00001 -0.00004 0.00004 -0.00000 2.12129 A64 2.08437 -0.00001 -0.00000 -0.00003 -0.00003 2.08434 A65 2.07752 0.00000 0.00004 -0.00000 0.00003 2.07755 A66 2.00293 0.00001 0.00005 0.00000 0.00005 2.00298 A67 2.12362 -0.00001 -0.00005 0.00000 -0.00004 2.12358 A68 2.15663 -0.00001 -0.00001 -0.00001 -0.00001 2.15661 A69 2.10728 -0.00000 -0.00002 0.00000 -0.00002 2.10726 A70 2.10168 0.00000 -0.00002 0.00001 -0.00002 2.10166 A71 2.07415 0.00000 0.00004 -0.00001 0.00003 2.07418 A72 2.10722 0.00001 -0.00003 0.00003 0.00001 2.10722 A73 2.07731 -0.00000 -0.00000 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-0.00000 0.00013 -0.00014 -0.00001 3.13524 D26 0.01454 0.00000 -0.00017 0.00022 0.00004 0.01458 D27 -3.13369 0.00000 0.00007 0.00006 0.00013 -3.13356 D28 -0.00842 -0.00000 0.00002 0.00002 0.00004 -0.00838 D29 3.13869 -0.00000 0.00003 -0.00008 -0.00005 3.13865 D30 -0.91780 0.00001 -0.00000 -0.00000 -0.00001 -0.91781 D31 1.25302 -0.00000 -0.00001 0.00000 -0.00001 1.25302 D32 -2.98443 0.00000 -0.00004 0.00005 0.00001 -2.98441 D33 -2.98835 -0.00000 0.00002 -0.00014 -0.00012 -2.98847 D34 -0.81753 -0.00001 0.00001 -0.00013 -0.00012 -0.81765 D35 1.22821 -0.00000 -0.00002 -0.00008 -0.00010 1.22811 D36 1.17820 0.00000 0.00003 -0.00005 -0.00002 1.17819 D37 -2.93416 -0.00001 0.00003 -0.00004 -0.00002 -2.93417 D38 -0.88842 -0.00000 -0.00000 0.00001 0.00000 -0.88842 D39 1.23178 -0.00001 0.00032 -0.00018 0.00014 1.23192 D40 -0.85239 -0.00000 0.00018 -0.00006 0.00012 -0.85227 D41 -2.95944 -0.00000 0.00021 -0.00007 0.00014 -2.95930 D42 -2.99692 0.00000 0.00026 -0.00001 0.00025 -2.99667 D43 1.20210 0.00001 0.00013 0.00010 0.00023 1.20233 D44 -0.90495 0.00001 0.00015 0.00010 0.00025 -0.90470 D45 -0.88683 -0.00000 0.00021 -0.00011 0.00010 -0.88673 D46 -2.97100 0.00000 0.00008 0.00000 0.00008 -2.97092 D47 1.20514 0.00000 0.00010 -0.00000 0.00010 1.20524 D48 -3.06860 0.00000 0.00048 -0.00015 0.00033 -3.06827 D49 0.06701 0.00000 0.00047 0.00005 0.00052 0.06753 D50 1.15203 -0.00000 0.00051 -0.00023 0.00028 1.15231 D51 -1.99555 -0.00000 0.00050 -0.00003 0.00047 -1.99508 D52 -0.96676 0.00000 0.00055 -0.00013 0.00043 -0.96633 D53 2.16885 0.00001 0.00054 0.00007 0.00062 2.16946 D54 1.11879 0.00000 0.00022 -0.00016 0.00006 1.11885 D55 -0.98336 -0.00000 0.00022 -0.00019 0.00004 -0.98332 D56 -3.07149 0.00000 0.00023 -0.00016 0.00008 -3.07142 D57 -1.07137 -0.00000 0.00024 -0.00021 0.00003 -1.07134 D58 3.10966 -0.00000 0.00024 -0.00023 0.00001 3.10967 D59 1.02153 0.00000 0.00025 -0.00020 0.00005 1.02158 D60 -3.12341 -0.00000 0.00022 -0.00025 -0.00002 -3.12343 D61 1.05762 -0.00000 0.00022 -0.00027 -0.00004 1.05758 D62 -1.03051 -0.00000 0.00023 -0.00024 -0.00000 -1.03052 D63 1.93000 -0.00000 0.00030 0.00002 0.00031 1.93032 D64 -1.22120 -0.00001 0.00034 -0.00023 0.00011 -1.22109 D65 -2.17191 0.00000 0.00029 0.00009 0.00037 -2.17153 D66 0.96007 0.00000 0.00033 -0.00016 0.00017 0.96024 D67 -0.10490 0.00000 0.00033 0.00006 0.00039 -0.10451 D68 3.02708 -0.00000 0.00038 -0.00019 0.00018 3.02726 D69 -0.00399 0.00000 -0.00003 0.00008 0.00005 -0.00394 D70 3.13126 0.00000 -0.00003 0.00018 0.00015 3.13140 D71 -3.13984 -0.00000 -0.00002 -0.00011 -0.00013 -3.13997 D72 -0.00459 0.00000 -0.00002 -0.00001 -0.00003 -0.00462 D73 -3.13326 -0.00000 0.00002 -0.00013 -0.00011 -3.13337 D74 0.01591 -0.00000 0.00003 -0.00016 -0.00013 0.01577 D75 0.00272 0.00000 0.00001 0.00006 0.00007 0.00279 D76 -3.13130 0.00000 0.00002 0.00003 0.00005 -3.13125 D77 3.13834 0.00000 0.00001 0.00008 0.00009 3.13842 D78 -0.00168 0.00000 0.00001 0.00007 0.00008 -0.00160 D79 0.00295 -0.00000 0.00001 -0.00002 -0.00001 0.00295 D80 -3.13707 -0.00000 0.00000 -0.00002 -0.00002 -3.13708 D81 0.00059 -0.00000 0.00001 -0.00008 -0.00006 0.00053 D82 -3.14087 0.00000 0.00001 0.00000 0.00001 -3.14086 D83 3.13448 -0.00000 0.00001 -0.00004 -0.00004 3.13444 D84 -0.00699 0.00000 0.00000 0.00004 0.00004 -0.00695 D85 0.00314 0.00000 0.00002 0.00003 0.00005 0.00319 D86 -3.12356 0.00000 0.00011 -0.00002 0.00009 -3.12347 D87 3.13071 0.00000 -0.00011 0.00005 -0.00006 3.13065 D88 0.00400 -0.00000 -0.00002 0.00000 -0.00002 0.00399 D89 -2.93169 0.00001 0.00108 0.00057 0.00165 -2.93003 D90 0.21170 0.00001 0.00108 0.00042 0.00150 0.21320 D91 0.22444 0.00001 0.00122 0.00055 0.00177 0.22620 D92 -2.91536 0.00001 0.00121 0.00040 0.00161 -2.91375 D93 -3.14131 -0.00000 -0.00002 -0.00003 -0.00005 -3.14136 D94 0.00070 -0.00000 0.00002 -0.00000 0.00002 0.00071 D95 -0.00130 -0.00000 -0.00001 -0.00003 -0.00004 -0.00134 D96 3.14071 -0.00000 0.00002 0.00000 0.00002 3.14073 D97 3.13962 0.00000 0.00001 0.00008 0.00008 3.13970 D98 -0.00239 0.00000 -0.00003 0.00005 0.00002 -0.00238 D99 -0.00210 0.00000 0.00001 -0.00000 0.00001 -0.00209 D100 3.13908 -0.00000 -0.00002 -0.00003 -0.00006 3.13902 D101 -3.13049 -0.00000 0.00007 -0.00011 -0.00004 -3.13053 D102 0.02424 -0.00000 0.00012 -0.00008 0.00004 0.02429 D103 0.00931 0.00000 0.00007 0.00004 0.00011 0.00943 D104 -3.11914 0.00000 0.00013 0.00007 0.00020 -3.11894 D105 3.13255 0.00000 -0.00006 0.00012 0.00006 3.13261 D106 -0.00670 0.00000 -0.00006 0.00012 0.00006 -0.00664 D107 -0.00729 -0.00000 -0.00006 -0.00003 -0.00009 -0.00738 D108 3.13664 -0.00000 -0.00007 -0.00003 -0.00009 3.13655 D109 -0.00505 -0.00000 -0.00003 -0.00005 -0.00008 -0.00513 D110 -3.14009 0.00000 0.00000 0.00002 0.00003 -3.14006 D111 3.12360 -0.00000 -0.00008 -0.00008 -0.00016 3.12344 D112 -0.01144 -0.00000 -0.00005 -0.00001 -0.00006 -0.01149 D113 0.00105 0.00000 0.00001 0.00002 0.00003 0.00108 D114 -3.13857 -0.00000 0.00002 -0.00004 -0.00002 -3.13859 D115 3.14027 0.00000 0.00001 0.00002 0.00004 3.14031 D116 0.00066 -0.00000 0.00003 -0.00004 -0.00002 0.00064 D117 -0.00133 0.00000 -0.00002 0.00004 0.00002 -0.00131 D118 -3.14012 0.00000 -0.00002 0.00010 0.00008 -3.14005 D119 3.13372 -0.00000 -0.00006 -0.00003 -0.00008 3.13364 D120 -0.00507 0.00000 -0.00006 0.00003 -0.00003 -0.00509 D121 0.00332 -0.00000 0.00004 -0.00003 0.00000 0.00333 D122 -3.14107 -0.00000 0.00003 -0.00009 -0.00006 -3.14113 D123 -3.14024 0.00000 0.00002 0.00004 0.00006 -3.14019 D124 -0.00145 -0.00000 0.00002 -0.00002 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006114 0.000006 NO RMS Displacement 0.001057 0.000004 NO Predicted change in Energy=-6.710022D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760964 -1.706005 2.595276 2 9 0 -3.549787 -0.990022 1.768909 3 9 0 -6.992398 -0.954355 -1.396166 4 8 0 -0.814752 0.234303 -1.268119 5 7 0 -2.115619 2.018266 0.700616 6 7 0 1.554797 -1.054241 0.250211 7 7 0 -1.847594 2.725131 -0.421938 8 7 0 -3.655377 3.571468 0.627198 9 7 0 8.629738 0.995999 -1.668870 10 6 0 -1.513298 -0.223288 -0.136527 11 6 0 -0.879166 -1.582680 0.286242 12 6 0 -1.363420 0.816471 1.001790 13 6 0 -2.998516 -0.432541 -0.467831 14 6 0 -0.817984 -2.561831 -0.890613 15 6 0 0.488436 -1.411209 0.896676 16 6 0 -3.943114 -0.800588 0.488726 17 6 0 -3.470675 -0.251392 -1.767737 18 6 0 2.657524 -0.986067 1.075662 19 6 0 -5.286477 -0.982019 0.210570 20 6 0 -4.810104 -0.423114 -2.099999 21 6 0 -3.199331 2.528944 1.302564 22 6 0 2.415485 -1.303645 2.383583 23 6 0 -5.695953 -0.785469 -1.098929 24 6 0 3.952338 -0.574469 0.499588 25 6 0 -2.797877 3.644097 -0.419756 26 6 0 5.150287 -0.722667 1.209616 27 6 0 3.988334 -0.020575 -0.785889 28 6 0 6.355186 -0.318527 0.657776 29 6 0 5.187993 0.385056 -1.349039 30 6 0 6.377097 0.238638 -0.626208 31 6 0 7.622932 0.657138 -1.203151 32 1 0 -1.531732 -1.999977 1.058049 33 1 0 -0.308753 1.079775 1.102299 34 1 0 -1.729269 0.428146 1.951178 35 1 0 -0.157525 -2.177411 -1.668563 36 1 0 -1.813453 -2.713038 -1.314744 37 1 0 -0.436580 -3.527896 -0.551823 38 1 0 -1.010338 1.181614 -1.368064 39 1 0 -2.757090 0.025346 -2.533953 40 1 0 -5.983777 -1.264424 0.988825 41 1 0 -5.164237 -0.280065 -3.113534 42 1 0 -3.607395 2.119303 2.215141 43 1 0 3.100124 -1.311007 3.218640 44 1 0 -2.866959 4.390514 -1.197766 45 1 0 5.150997 -1.168146 2.198190 46 1 0 3.061947 0.089618 -1.336888 47 1 0 7.278301 -0.437967 1.213307 48 1 0 5.207669 0.815622 -2.343752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447256 0.000000 3 F 8.752783 4.676595 0.000000 4 O 4.601467 4.266489 6.292267 0.000000 5 N 5.072934 3.499699 6.084073 2.958157 0.000000 6 N 2.560136 5.326100 8.704888 3.095228 4.807818 7 N 5.961805 4.636770 6.399746 2.826130 1.353374 8 N 7.157452 4.703387 5.976017 4.774730 2.188306 9 N 9.348871 12.810286 15.745774 9.483627 11.050891 10 C 3.851424 2.892378 5.669364 1.406363 2.467421 11 C 2.834938 3.111553 6.371570 2.391989 3.829796 12 C 3.662662 2.938042 6.369570 2.406750 1.449421 13 C 5.013783 2.370166 4.133424 2.419497 2.855036 14 C 3.921344 4.123880 6.400231 2.821504 5.019279 15 C 1.745400 4.152762 7.837648 3.015351 4.310550 16 C 5.233133 1.352575 3.588119 3.734187 3.366092 17 C 6.249684 3.613820 3.610368 2.745805 3.616668 18 C 2.534655 6.245904 9.961523 4.363406 5.652395 19 C 6.540834 2.333362 2.343615 4.864389 4.392744 20 C 7.397852 4.108313 2.353722 4.133650 4.589557 21 C 5.940524 3.566990 5.814109 4.190466 1.340734 22 C 1.715852 6.005052 10.144790 5.112205 5.865012 23 C 7.495753 3.587808 1.340762 4.989457 4.890612 24 C 3.982104 7.620087 11.114200 5.148208 6.601726 25 C 7.097842 5.179834 6.300250 4.034749 2.089027 26 C 4.706715 8.722131 12.421296 6.529675 7.782363 27 C 4.968790 8.018110 11.037249 4.833957 6.604908 28 C 6.080652 9.989695 13.519651 7.444642 8.787319 29 C 6.287189 9.378765 12.253904 6.005183 7.759588 30 C 6.760218 10.285388 13.444682 7.220440 8.778027 31 C 8.191404 11.678010 14.705170 8.448521 10.015805 32 H 2.775957 2.365983 6.077448 3.304108 4.076146 33 H 3.336741 3.902913 7.419645 2.567049 2.075303 34 H 3.342263 2.314889 6.388783 3.352281 2.059528 35 H 4.387046 4.973283 6.948781 2.531534 5.201043 36 H 4.788528 3.936058 5.470016 3.112297 5.151526 37 H 3.828529 4.638820 7.093291 3.848407 5.928549 38 H 5.213820 4.583165 6.352023 0.972441 2.490194 39 H 6.456258 4.491543 4.493574 2.327805 3.853005 40 H 6.947460 2.570629 2.607996 5.835992 5.081512 41 H 8.350558 5.191217 2.597343 4.752700 5.396678 42 H 5.818938 3.141711 5.826419 4.846151 2.128237 43 H 2.452810 6.813668 11.103272 6.151848 6.680455 44 H 8.044659 6.182037 6.754719 4.635795 3.129844 45 H 4.440649 8.713189 12.665984 7.040762 8.074631 46 H 4.897010 7.384214 10.108574 3.880008 5.888828 47 H 6.781847 10.856378 14.516503 8.491580 9.723254 48 H 7.108150 9.842122 12.364157 6.145280 8.021538 6 7 8 9 10 6 N 0.000000 7 N 5.129494 0.000000 8 N 6.977479 2.255006 0.000000 9 N 7.611909 10.692017 12.760448 0.000000 10 C 3.202071 2.981005 4.424020 10.330340 0.000000 11 C 2.490927 4.471757 5.864200 10.044466 1.558462 12 C 3.546890 2.429899 3.603247 10.345427 1.548977 13 C 4.651317 3.361193 4.202694 11.777075 1.536040 14 C 3.033875 5.406637 6.926176 10.125378 2.553604 15 C 1.297100 4.930019 6.486206 8.868905 2.546685 16 C 5.508925 4.201334 4.383701 12.882529 2.574533 17 C 5.474673 3.647637 4.514873 12.164939 2.548128 18 C 1.379139 6.025934 7.799036 6.865012 4.409874 19 C 6.841770 5.095973 4.854720 14.181181 3.864327 20 C 6.814233 4.637219 4.972693 13.521432 3.842405 21 C 6.045527 2.199907 1.323236 12.292527 3.533903 22 C 2.313927 6.501986 7.981665 7.767089 4.790977 23 C 7.380094 5.252856 5.111395 14.447279 4.328609 24 C 2.457758 6.736155 8.665010 5.389495 5.513724 25 C 6.439643 1.321945 1.355247 11.796741 4.084976 26 C 3.736034 7.969920 9.814200 4.831777 6.816513 27 C 2.839731 6.459831 8.563055 4.832775 5.543530 28 C 4.873512 8.815624 10.739850 3.509251 7.909048 29 C 4.222475 7.472279 9.605411 3.510150 6.837220 30 C 5.068947 8.594761 10.645624 2.595214 7.919059 31 C 6.470189 9.725109 11.791681 1.159905 9.240321 32 H 3.327714 4.961530 5.978001 10.939261 2.141022 33 H 2.958530 2.720024 4.199304 9.358580 2.164162 34 H 3.984451 3.304818 3.917051 10.988004 2.197617 35 H 2.806288 5.333416 7.110210 9.342726 2.829108 36 H 4.067653 5.511075 6.830727 11.087948 2.770765 37 H 3.275334 6.411567 7.883636 10.193702 3.500318 38 H 3.767994 1.994642 4.085181 9.646554 1.934787 39 H 5.244945 3.546355 4.834746 11.460820 2.712284 40 H 7.577587 5.917331 5.379411 15.024236 4.726051 41 H 7.553777 5.222645 5.577099 13.927999 4.711172 42 H 6.370287 3.227710 2.152359 12.887776 3.924706 43 H 3.356417 7.350111 8.728741 7.732183 5.807232 44 H 7.161978 2.101074 2.150101 11.996613 4.924002 45 H 4.091486 8.426326 10.123448 5.633765 7.124360 46 H 2.469575 5.646827 7.816864 5.650844 4.740427 47 H 5.836595 9.795978 11.660378 3.491358 8.897211 48 H 4.854741 7.557535 9.745503 3.492644 7.150005 11 12 13 14 15 11 C 0.000000 12 C 2.549988 0.000000 13 C 2.526478 2.528508 0.000000 14 C 1.532145 3.910450 3.076905 0.000000 15 C 1.507437 2.898789 3.870207 2.495008 0.000000 16 C 3.168666 3.087545 1.393817 3.843305 4.491983 17 C 3.564699 3.640211 1.394814 3.625500 4.911092 18 C 3.672507 4.407107 5.888934 4.292834 2.217594 19 C 4.448697 4.387593 2.448861 4.865783 5.831343 20 C 4.742470 4.799719 2.438425 4.687617 6.166921 21 C 4.829237 2.528556 3.456156 6.032979 5.411947 22 C 3.915536 4.548007 6.180678 4.770609 2.436387 23 C 5.075005 5.074453 2.792671 5.195521 6.528449 24 C 4.940185 5.517626 7.019288 5.351470 3.585586 25 C 5.612404 3.474755 4.081855 6.531097 6.171625 26 C 6.160077 6.696306 8.324721 6.588911 4.722804 27 C 5.223236 5.704184 7.006208 5.437797 4.124824 28 C 7.353364 7.809190 9.421875 7.673610 5.972419 29 C 6.584569 6.973774 8.274292 6.705673 5.509595 30 C 7.536784 7.930944 9.400940 7.725394 6.302182 31 C 8.917440 9.254278 10.702487 9.039275 7.719350 32 H 1.093465 2.822034 2.633746 2.149978 2.110395 33 H 2.842531 1.091675 3.462258 4.182381 2.623507 34 H 2.745561 1.089026 2.864153 4.224474 3.068129 35 H 2.166964 4.189069 3.543664 1.090500 2.754049 36 H 2.171119 4.245739 2.705975 1.092570 3.447293 37 H 2.163817 4.705983 4.018929 1.092488 2.726567 38 H 3.224167 2.423676 2.714547 3.778669 3.754743 39 H 3.750446 3.881968 2.129978 3.626869 4.936227 40 H 5.162554 5.067346 3.424275 5.648095 6.474533 41 H 5.622910 5.708283 3.422476 5.388669 7.022391 42 H 4.986839 2.864439 3.752463 6.272124 5.565851 43 H 4.950506 5.418838 7.180193 5.813957 3.496065 44 H 6.467816 4.457853 4.879751 7.254498 7.021776 45 H 6.339578 6.914312 8.606006 6.863803 4.846906 46 H 4.578592 5.057826 6.144682 4.720509 3.723472 47 H 8.289396 8.734855 10.413415 8.630591 6.866565 48 H 7.051119 7.373728 8.509904 7.058845 6.142500 16 17 18 19 20 16 C 0.000000 17 C 2.369903 0.000000 18 C 6.629277 6.795549 0.000000 19 C 1.383804 2.782921 7.990966 0.000000 20 C 2.756022 1.390668 8.134323 2.424466 0.000000 21 C 3.507325 4.150981 6.834437 4.227941 4.784001 22 C 6.653971 7.279256 1.367514 8.009097 8.549092 23 C 2.365021 2.384199 8.634214 1.386034 1.384980 24 C 7.898696 7.768285 1.475743 9.252314 9.141179 25 C 4.678903 4.176666 7.309999 5.290689 4.838851 26 C 9.122263 9.132782 2.510218 10.487678 10.500127 27 C 8.070993 7.526893 2.483667 9.377602 8.905135 28 C 10.310962 10.121026 3.780601 11.669127 11.501303 29 C 9.389368 8.692117 3.763300 10.677817 10.058778 30 C 10.432153 9.925816 4.269834 11.757089 11.303249 31 C 11.779678 11.145057 5.705119 13.089624 12.512060 32 H 2.752712 3.847352 4.310242 3.981528 4.817416 33 H 4.137731 4.472903 3.614859 5.461127 5.724994 34 H 2.923981 4.162282 4.691532 4.203809 5.160254 35 H 4.569488 3.833581 4.107868 5.591623 4.991011 36 H 3.383109 3.001881 5.355941 4.169521 3.852310 37 H 4.562535 4.628138 4.322394 5.530301 5.582494 38 H 3.997245 2.875152 4.911603 5.045667 4.189165 39 H 3.350434 1.082993 6.585614 3.865874 2.145763 40 H 2.151639 3.865301 8.646219 1.082433 3.409714 41 H 3.839057 2.163364 8.900997 3.399609 1.083109 42 H 3.408663 4.637047 7.084556 4.056578 5.150808 43 H 7.571007 8.316378 2.212201 8.915817 9.573295 44 H 5.563264 4.715573 8.037164 6.058183 5.268856 45 H 9.260682 9.534267 2.740553 10.626671 10.874422 46 H 7.293573 6.555690 2.672275 8.557991 7.925555 47 H 11.250629 11.156250 4.655206 12.616462 12.534263 48 H 9.714520 8.762646 4.630520 10.949117 10.097012 21 22 23 24 25 21 C 0.000000 22 C 6.883567 0.000000 23 C 4.794332 8.842614 0.000000 24 C 7.837239 2.538316 9.782090 0.000000 25 C 2.090722 7.714791 5.336775 8.012920 0.000000 26 C 8.960901 3.032305 11.089375 1.400423 9.213945 27 C 7.907225 3.763731 9.719489 1.400195 7.721174 28 C 9.990628 4.412495 12.187452 2.421613 10.032049 29 C 9.053975 4.946815 10.949564 2.421767 8.675196 30 C 10.033626 5.208823 12.125625 2.794283 9.788765 31 C 11.265152 6.620183 13.397188 4.229590 10.868711 32 H 4.832370 4.221663 4.844411 5.693766 5.970142 33 H 3.239698 3.839772 6.111175 4.610496 3.884345 34 H 2.644832 4.512766 5.148844 5.949202 4.135890 35 H 6.342709 4.878907 5.739004 4.915412 6.513135 36 H 6.020742 5.792057 4.340035 6.411678 6.494864 37 H 6.910633 4.658130 5.956612 5.393589 7.551864 38 H 3.706648 5.655760 5.088893 5.585705 3.187225 39 H 4.602439 7.259745 3.369514 7.387731 4.191283 40 H 4.716058 8.514369 2.161240 9.972049 6.018940 41 H 5.590466 9.419034 2.144011 9.810875 5.315557 42 H 1.080332 6.929648 4.876765 8.206649 3.150079 43 H 7.622316 1.079864 9.812673 2.943127 8.519236 44 H 3.134895 8.552994 5.899472 8.604352 1.080375 45 H 9.175980 2.745134 11.343446 2.162056 9.653804 46 H 7.219462 4.025046 8.804726 2.146264 6.914694 47 H 10.889964 5.076014 13.183264 3.404418 10.993612 48 H 9.322486 5.885174 11.090628 3.404819 8.705791 26 27 28 29 30 26 C 0.000000 27 C 2.413526 0.000000 28 C 1.385510 2.788356 0.000000 29 C 2.788403 1.385950 2.425835 0.000000 30 C 2.408198 2.408086 1.399830 1.399247 0.000000 31 C 3.720118 3.720712 2.454006 2.454432 1.435308 32 H 6.804695 6.147298 8.074092 7.525766 8.390333 33 H 5.749907 4.820890 6.823557 6.058540 6.956711 34 H 7.014454 6.354830 8.221242 7.664320 8.508348 35 H 6.210722 4.755965 7.161195 5.936573 7.044507 36 H 7.669918 6.417926 8.737916 7.656344 8.733360 37 H 6.495003 5.651191 7.608631 6.898012 7.785789 38 H 6.944352 5.174061 7.784947 6.249334 7.484234 39 H 8.780686 6.968399 9.661208 8.041004 9.333721 40 H 11.149423 10.204889 12.379593 11.532339 12.556222 41 H 11.192629 9.447477 12.121113 10.522571 11.817709 42 H 9.262012 8.442769 10.374074 9.647271 10.549893 43 H 2.930101 4.300044 4.258928 5.300898 5.284203 44 H 9.808993 8.162254 10.519793 8.997156 10.149745 45 H 1.084311 3.401975 2.131854 3.872550 3.385200 46 H 3.391998 1.083483 3.871781 2.146509 3.393743 47 H 2.146977 3.872323 1.083984 3.407693 2.157261 48 H 3.872473 2.147776 3.407676 1.084079 2.156486 31 32 33 34 35 31 C 0.000000 32 H 9.796997 0.000000 33 H 8.270752 3.313986 0.000000 34 H 9.872481 2.594702 1.778505 0.000000 35 H 8.293780 3.058487 4.278996 4.728830 0.000000 36 H 10.020773 2.493586 4.742536 4.532148 1.776001 37 H 9.104640 2.474992 4.897254 4.856576 1.774484 38 H 8.650758 4.034898 2.570075 3.478784 3.478597 39 H 10.484037 4.301850 4.508714 4.618989 3.515504 40 H 13.915447 4.512930 6.141176 4.678863 6.468421 41 H 12.963009 5.792693 6.572529 6.160509 5.545722 42 H 11.829746 4.755597 3.633191 2.541072 6.741403 43 H 6.624320 5.157220 4.670672 5.287168 5.936977 44 H 11.134448 6.907236 4.774486 5.187537 7.120415 45 H 4.583802 6.830134 6.005248 7.067335 6.644607 46 H 4.598102 5.586056 4.276875 5.820801 3.951510 47 H 2.675312 8.948780 7.738168 9.079147 8.162251 48 H 2.675739 8.057256 6.509682 8.168088 6.180569 36 37 38 39 40 36 H 0.000000 37 H 1.772519 0.000000 38 H 3.976952 4.814035 0.000000 39 H 3.142557 4.683923 2.397373 0.000000 40 H 4.979610 6.186137 6.022717 4.948230 0.000000 41 H 4.514726 6.281840 4.736882 2.494704 4.297668 42 H 6.247386 7.042799 4.523640 5.259426 4.312847 43 H 6.830849 5.624879 6.644314 8.317759 9.353689 44 H 7.182200 8.308141 3.711210 4.566417 6.817188 45 H 7.951790 6.659731 7.496772 9.292763 11.200671 46 H 5.623602 5.093372 4.216270 5.941236 9.437558 47 H 9.707058 8.496043 8.831085 10.722205 13.289700 48 H 7.925052 7.344026 6.304723 8.006129 11.860907 41 42 43 44 45 41 H 0.000000 42 H 6.047768 0.000000 43 H 10.462262 7.600319 0.000000 44 H 5.546347 4.165883 9.360452 0.000000 45 H 11.636458 9.355055 2.295171 10.330481 0.000000 46 H 8.423969 7.824107 4.766135 7.325912 4.294517 47 H 13.174340 11.226828 4.716007 11.491466 2.455316 48 H 10.457989 10.009418 6.317001 8.904648 4.956590 46 47 48 46 H 0.000000 47 H 4.955752 0.000000 48 H 2.478907 4.302519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833599 0.0627519 0.0596966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2562169226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2140894624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000007 0.000080 -0.000019 Rot= 1.000000 0.000019 0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3449 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2865 1257. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438193 A.U. after 7 cycles NFock= 7 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 0.000007568 0.000002130 0.000009140 2 9 -0.000002307 -0.000004058 0.000008446 3 9 -0.000007077 0.000002363 -0.000003675 4 8 -0.000021939 0.000006113 0.000003643 5 7 -0.000014754 0.000009544 0.000001845 6 7 -0.000012124 0.000001325 -0.000008272 7 7 0.000002674 0.000007482 0.000016126 8 7 -0.000006181 0.000003584 0.000006789 9 7 0.000006404 -0.000004787 -0.000003021 10 6 0.000000887 0.000000415 -0.000002431 11 6 0.000003706 -0.000003102 -0.000000706 12 6 -0.000001776 -0.000008243 -0.000004312 13 6 0.000003064 -0.000004325 0.000026731 14 6 -0.000000187 0.000009952 0.000009796 15 6 -0.000001231 -0.000007236 -0.000022980 16 6 0.000012684 0.000003694 -0.000028243 17 6 -0.000006073 0.000002536 -0.000007677 18 6 0.000022236 -0.000001810 0.000013448 19 6 -0.000019915 -0.000001232 -0.000010957 20 6 0.000009724 0.000005610 -0.000004440 21 6 0.000006602 -0.000008340 0.000018112 22 6 -0.000007998 -0.000002142 -0.000011579 23 6 0.000006412 -0.000005135 0.000023098 24 6 -0.000005393 -0.000001615 -0.000005146 25 6 0.000014836 -0.000005290 -0.000020704 26 6 -0.000012974 -0.000006447 -0.000002079 27 6 0.000000439 -0.000003258 0.000023115 28 6 0.000013971 0.000007755 -0.000018374 29 6 0.000002968 0.000007254 -0.000013791 30 6 -0.000002392 -0.000013768 0.000014816 31 6 -0.000004371 0.000016614 -0.000000822 32 1 -0.000003433 -0.000002002 -0.000002832 33 1 -0.000000429 0.000003237 -0.000000908 34 1 0.000006909 -0.000000851 0.000000206 35 1 -0.000000696 0.000000780 -0.000005509 36 1 -0.000001290 -0.000000779 -0.000004793 37 1 0.000002439 -0.000000926 -0.000005098 38 1 0.000009620 -0.000003700 0.000005984 39 1 -0.000001394 0.000005027 -0.000000221 40 1 0.000003235 -0.000000079 0.000000267 41 1 0.000000925 0.000003452 0.000002215 42 1 0.000003654 -0.000009447 0.000004224 43 1 0.000000208 -0.000002881 -0.000001982 44 1 -0.000001525 0.000003197 0.000005923 45 1 -0.000000590 -0.000003082 -0.000001660 46 1 -0.000003075 0.000003190 -0.000003032 47 1 -0.000002693 -0.000001428 -0.000002748 48 1 0.000000654 0.000000711 0.000004069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028243 RMS 0.000008676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025316 RMS 0.000004887 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= -6.17D-08 DEPred=-6.71D-08 R= 9.19D-01 Trust test= 9.19D-01 RLast= 4.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00341 0.00528 0.00689 0.00752 Eigenvalues --- 0.00944 0.00999 0.01267 0.01508 0.01641 Eigenvalues --- 0.01703 0.01760 0.01790 0.01867 0.02023 Eigenvalues --- 0.02091 0.02107 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02287 Eigenvalues --- 0.02297 0.02423 0.02501 0.02511 0.02541 Eigenvalues --- 0.02734 0.03755 0.03837 0.04886 0.05061 Eigenvalues --- 0.05444 0.05616 0.05685 0.05856 0.06463 Eigenvalues --- 0.07166 0.07688 0.08290 0.09285 0.12678 Eigenvalues --- 0.14763 0.15764 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16026 0.16049 0.16083 0.16235 0.16950 Eigenvalues --- 0.17582 0.18947 0.20273 0.21967 0.22349 Eigenvalues --- 0.22711 0.23136 0.23545 0.23690 0.23959 Eigenvalues --- 0.24191 0.24528 0.24855 0.24927 0.24983 Eigenvalues --- 0.25014 0.25228 0.25679 0.25894 0.26936 Eigenvalues --- 0.27531 0.28506 0.28989 0.29475 0.30217 Eigenvalues --- 0.31413 0.32654 0.33010 0.33510 0.34494 Eigenvalues --- 0.34535 0.34587 0.34653 0.34854 0.35187 Eigenvalues --- 0.35356 0.35490 0.35494 0.35552 0.35598 Eigenvalues --- 0.35667 0.35760 0.35878 0.36036 0.36052 Eigenvalues --- 0.36371 0.39412 0.40389 0.41970 0.42552 Eigenvalues --- 0.43070 0.43421 0.44973 0.45721 0.46622 Eigenvalues --- 0.46721 0.46963 0.47626 0.47639 0.47769 Eigenvalues --- 0.48212 0.48461 0.49567 0.50349 0.52128 Eigenvalues --- 0.52912 0.53415 0.54915 0.56715 0.61320 Eigenvalues --- 0.62668 0.65711 1.28224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.12368910D-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: 1.24585 0.05619 -0.26835 -0.09860 0.06490 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061827 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29833 0.00001 0.00002 0.00004 0.00006 3.29839 R2 3.24249 -0.00001 -0.00002 -0.00001 -0.00002 3.24247 R3 2.55600 0.00001 -0.00001 0.00002 0.00001 2.55601 R4 2.53367 0.00001 -0.00001 -0.00000 -0.00001 2.53367 R5 2.65764 -0.00001 -0.00000 -0.00003 -0.00003 2.65761 R6 1.83765 -0.00001 0.00000 -0.00001 -0.00001 1.83764 R7 2.55751 -0.00000 -0.00004 0.00001 -0.00003 2.55748 R8 2.73901 0.00000 0.00001 -0.00002 -0.00000 2.73900 R9 2.53362 -0.00001 0.00001 -0.00001 -0.00001 2.53361 R10 2.45116 0.00000 0.00001 -0.00001 0.00000 2.45117 R11 2.60619 0.00002 0.00000 0.00003 0.00004 2.60623 R12 2.49811 -0.00001 0.00001 -0.00002 -0.00001 2.49811 R13 2.50055 0.00001 0.00001 0.00001 0.00002 2.50058 R14 2.56105 0.00002 0.00000 0.00003 0.00004 2.56108 R15 2.19190 0.00000 0.00001 0.00000 0.00001 2.19192 R16 2.94507 -0.00000 -0.00002 0.00004 0.00002 2.94508 R17 2.92714 -0.00000 0.00001 -0.00002 -0.00001 2.92714 R18 2.90269 -0.00000 -0.00000 0.00001 0.00000 2.90270 R19 2.89534 -0.00001 -0.00002 -0.00001 -0.00003 2.89531 R20 2.84864 -0.00000 -0.00001 -0.00000 -0.00001 2.84863 R21 2.06635 0.00000 -0.00001 -0.00000 -0.00001 2.06634 R22 2.06297 0.00000 -0.00001 0.00000 -0.00000 2.06296 R23 2.05796 -0.00000 0.00001 -0.00001 -0.00000 2.05796 R24 2.63393 -0.00001 -0.00002 -0.00001 -0.00003 2.63391 R25 2.63582 0.00001 0.00001 0.00002 0.00003 2.63585 R26 2.06075 0.00000 0.00001 0.00000 0.00001 2.06076 R27 2.06466 0.00000 -0.00001 0.00000 -0.00000 2.06466 R28 2.06450 0.00000 -0.00000 0.00000 0.00000 2.06450 R29 2.61501 0.00001 -0.00001 0.00002 0.00001 2.61502 R30 2.62798 -0.00001 -0.00000 -0.00002 -0.00002 2.62796 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58423 -0.00001 0.00000 -0.00002 -0.00002 2.58421 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00002 2.78873 R34 2.61922 -0.00001 0.00001 -0.00002 -0.00001 2.61921 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61723 0.00001 0.00001 0.00001 0.00002 2.61726 R37 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R38 2.04153 0.00000 -0.00001 0.00001 -0.00000 2.04153 R39 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64642 -0.00001 0.00001 -0.00001 -0.00000 2.64642 R41 2.64598 -0.00001 -0.00000 -0.00001 -0.00001 2.64598 R42 2.04161 0.00000 -0.00001 0.00001 0.00000 2.04161 R43 2.61823 0.00001 0.00001 0.00002 0.00003 2.61826 R44 2.04905 0.00000 -0.00001 0.00000 -0.00001 2.04904 R45 2.61907 0.00001 -0.00000 0.00001 0.00000 2.61907 R46 2.04749 0.00000 0.00000 0.00001 0.00001 2.04749 R47 2.64530 -0.00001 0.00000 -0.00001 -0.00001 2.64528 R48 2.04843 -0.00000 -0.00001 -0.00000 -0.00001 2.04842 R49 2.64419 0.00000 0.00001 0.00000 0.00002 2.64421 R50 2.04861 -0.00000 -0.00000 -0.00001 -0.00001 2.04860 R51 2.71234 0.00001 -0.00002 0.00001 -0.00001 2.71233 A1 1.56168 0.00000 -0.00002 0.00001 -0.00001 1.56167 A2 1.87524 0.00000 -0.00004 0.00004 0.00000 1.87524 A3 2.09745 -0.00001 0.00005 -0.00005 -0.00000 2.09744 A4 1.91085 0.00001 -0.00001 0.00003 0.00002 1.91086 A5 2.26791 0.00000 0.00001 0.00001 0.00002 2.26793 A6 1.95265 -0.00000 -0.00004 0.00002 -0.00002 1.95263 A7 1.79194 0.00000 -0.00002 0.00002 0.00001 1.79195 A8 1.79101 0.00000 -0.00007 0.00006 -0.00001 1.79100 A9 1.87546 0.00000 0.00001 0.00000 0.00002 1.87548 A10 1.90163 -0.00000 0.00008 -0.00007 0.00001 1.90164 A11 1.92949 -0.00001 0.00004 -0.00008 -0.00004 1.92945 A12 1.92494 -0.00000 -0.00007 0.00003 -0.00003 1.92491 A13 1.91040 -0.00000 -0.00006 0.00005 -0.00000 1.91040 A14 1.92144 0.00001 -0.00001 0.00006 0.00005 1.92150 A15 1.94477 0.00000 0.00003 0.00001 0.00004 1.94481 A16 1.96036 -0.00000 -0.00001 -0.00001 -0.00002 1.96034 A17 1.85618 -0.00000 -0.00005 0.00001 -0.00004 1.85614 A18 1.92571 -0.00000 -0.00001 -0.00002 -0.00003 1.92568 A19 1.89875 -0.00000 0.00001 -0.00001 0.00001 1.89875 A20 1.87445 0.00000 0.00003 0.00001 0.00004 1.87450 A21 1.93228 0.00000 0.00002 -0.00004 -0.00001 1.93227 A22 1.89707 -0.00001 0.00002 -0.00006 -0.00004 1.89704 A23 1.87807 0.00000 -0.00001 0.00006 0.00005 1.87812 A24 1.89974 0.00000 0.00001 -0.00000 0.00001 1.89974 A25 1.94851 0.00000 -0.00003 0.00004 0.00000 1.94851 A26 1.90741 -0.00000 -0.00002 0.00000 -0.00001 1.90740 A27 2.14508 0.00003 -0.00002 0.00010 0.00008 2.14516 A28 2.10671 -0.00002 0.00003 -0.00007 -0.00005 2.10666 A29 2.03138 -0.00001 -0.00001 -0.00002 -0.00003 2.03135 A30 1.92502 0.00000 0.00002 0.00001 0.00002 1.92504 A31 1.92862 0.00000 -0.00001 0.00002 0.00001 1.92863 A32 1.91863 0.00000 -0.00002 0.00000 -0.00002 1.91861 A33 1.90041 -0.00000 -0.00000 -0.00001 -0.00001 1.90040 A34 1.89812 -0.00000 0.00001 -0.00001 -0.00001 1.89812 A35 1.89240 -0.00000 -0.00000 -0.00001 -0.00001 1.89239 A36 1.98575 -0.00000 0.00003 -0.00002 0.00000 1.98575 A37 2.11359 -0.00000 -0.00002 -0.00000 -0.00002 2.11357 A38 2.18381 0.00001 -0.00000 0.00002 0.00002 2.18383 A39 2.08227 0.00000 -0.00002 0.00002 -0.00000 2.08227 A40 2.04226 -0.00001 0.00001 -0.00004 -0.00003 2.04223 A41 2.15864 0.00001 0.00001 0.00002 0.00003 2.15868 A42 2.13255 0.00000 0.00000 0.00001 0.00001 2.13256 A43 2.05952 0.00000 0.00001 -0.00001 0.00000 2.05952 A44 2.09110 -0.00000 -0.00001 0.00000 -0.00001 2.09108 A45 2.00363 -0.00000 0.00002 -0.00001 0.00001 2.00364 A46 2.07338 0.00000 -0.00000 0.00001 0.00001 2.07339 A47 2.20609 0.00000 -0.00002 -0.00000 -0.00002 2.20607 A48 2.04667 -0.00000 -0.00000 -0.00000 -0.00001 2.04666 A49 2.11187 -0.00000 0.00001 -0.00001 -0.00000 2.11187 A50 2.12465 0.00000 -0.00001 0.00001 0.00001 2.12465 A51 2.06651 0.00000 -0.00000 0.00001 0.00001 2.06651 A52 2.12020 -0.00000 -0.00000 -0.00000 -0.00001 2.12020 A53 2.09648 0.00000 0.00000 -0.00001 -0.00000 2.09647 A54 1.92785 -0.00001 0.00005 -0.00006 -0.00001 1.92784 A55 2.14140 -0.00000 -0.00005 -0.00001 -0.00006 2.14133 A56 2.21392 0.00001 0.00000 0.00007 0.00007 2.21399 A57 1.92103 0.00000 0.00001 0.00001 0.00002 1.92105 A58 2.11103 -0.00000 0.00000 0.00000 0.00001 2.11104 A59 2.25102 -0.00000 -0.00001 -0.00002 -0.00003 2.25100 A60 2.06832 0.00000 0.00000 0.00002 0.00002 2.06834 A61 2.08425 -0.00000 0.00000 -0.00001 -0.00001 2.08424 A62 2.13062 -0.00000 -0.00001 -0.00001 -0.00001 2.13060 A63 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A64 2.08434 -0.00000 -0.00002 0.00001 -0.00001 2.08433 A65 2.07755 -0.00000 0.00001 -0.00000 0.00001 2.07756 A66 2.00298 -0.00001 0.00005 -0.00006 -0.00001 2.00298 A67 2.12358 0.00001 -0.00003 0.00004 0.00000 2.12358 A68 2.15661 0.00000 -0.00002 0.00002 0.00000 2.15662 A69 2.10726 0.00000 -0.00001 -0.00000 -0.00001 2.10725 A70 2.10166 -0.00000 -0.00001 -0.00001 -0.00001 2.10165 A71 2.07418 0.00000 0.00001 0.00001 0.00002 2.07420 A72 2.10722 0.00000 0.00000 0.00001 0.00001 2.10724 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09865 -0.00000 -0.00000 -0.00001 -0.00001 2.09864 A75 2.08868 0.00000 -0.00002 0.00000 -0.00001 2.08867 A76 2.09939 -0.00000 0.00001 -0.00001 0.00000 2.09939 A77 2.09509 0.00000 0.00001 0.00000 0.00001 2.09511 A78 2.08870 -0.00000 -0.00002 -0.00001 -0.00003 2.08867 A79 2.09993 0.00000 0.00001 0.00001 0.00002 2.09995 A80 2.09455 0.00000 0.00001 -0.00000 0.00001 2.09456 A81 2.09692 -0.00000 0.00003 0.00000 0.00003 2.09695 A82 2.09248 0.00000 -0.00002 0.00000 -0.00002 2.09246 A83 2.09379 -0.00000 -0.00001 -0.00000 -0.00001 2.09378 A84 3.14138 -0.00001 0.00006 -0.00011 -0.00006 3.14132 A85 3.14073 0.00001 -0.00001 0.00057 0.00056 3.14129 D1 0.00693 -0.00000 -0.00002 -0.00008 -0.00010 0.00683 D2 3.13975 -0.00000 -0.00005 0.00002 -0.00003 3.13972 D3 -0.00542 0.00000 0.00003 0.00005 0.00008 -0.00534 D4 3.12264 0.00000 -0.00004 0.00001 -0.00002 3.12262 D5 -2.84193 0.00001 -0.00019 0.00033 0.00014 -2.84179 D6 -0.75631 0.00000 -0.00022 0.00034 0.00012 -0.75620 D7 1.35742 0.00001 -0.00015 0.00031 0.00016 1.35758 D8 3.03730 -0.00000 0.00019 -0.00005 0.00014 3.03744 D9 0.01022 -0.00000 -0.00013 -0.00002 -0.00015 0.01007 D10 -1.02819 -0.00000 0.00004 -0.00010 -0.00006 -1.02824 D11 1.05760 -0.00000 0.00008 -0.00016 -0.00008 1.05753 D12 3.12132 -0.00000 0.00007 -0.00016 -0.00009 3.12123 D13 1.97244 0.00000 0.00044 -0.00014 0.00030 1.97274 D14 -2.22496 -0.00000 0.00048 -0.00020 0.00028 -2.22468 D15 -0.16124 -0.00000 0.00047 -0.00020 0.00027 -0.16097 D16 -0.01640 0.00000 0.00017 -0.00003 0.00014 -0.01627 D17 3.13142 0.00000 -0.00001 -0.00002 -0.00004 3.13138 D18 -3.02879 0.00000 -0.00020 0.00001 -0.00019 -3.02899 D19 0.11902 -0.00000 -0.00038 0.00002 -0.00036 0.11866 D20 -0.00634 0.00000 0.00000 0.00010 0.00010 -0.00624 D21 -3.13874 0.00000 0.00003 -0.00001 0.00002 -3.13872 D22 0.00203 -0.00000 0.00002 -0.00006 -0.00004 0.00199 D23 -3.12658 -0.00000 0.00006 -0.00004 0.00001 -3.12656 D24 -0.00103 0.00000 0.00006 0.00006 0.00012 -0.00091 D25 3.13524 0.00000 0.00006 -0.00001 0.00004 3.13528 D26 0.01458 -0.00000 -0.00012 0.00007 -0.00006 0.01453 D27 -3.13356 0.00000 0.00007 0.00006 0.00012 -3.13343 D28 -0.00838 -0.00000 0.00004 -0.00008 -0.00005 -0.00843 D29 3.13865 0.00000 0.00004 -0.00000 0.00004 3.13868 D30 -0.91781 0.00000 0.00014 -0.00013 0.00000 -0.91780 D31 1.25302 -0.00000 0.00014 -0.00016 -0.00002 1.25300 D32 -2.98441 0.00000 0.00014 -0.00014 -0.00000 -2.98441 D33 -2.98847 0.00001 0.00007 -0.00007 0.00000 -2.98847 D34 -0.81765 0.00000 0.00007 -0.00009 -0.00002 -0.81767 D35 1.22811 0.00001 0.00007 -0.00007 -0.00000 1.22811 D36 1.17819 -0.00000 0.00016 -0.00020 -0.00004 1.17815 D37 -2.93417 -0.00001 0.00016 -0.00022 -0.00006 -2.93424 D38 -0.88842 -0.00000 0.00016 -0.00020 -0.00004 -0.88846 D39 1.23192 -0.00001 0.00011 -0.00015 -0.00004 1.23188 D40 -0.85227 0.00000 0.00007 -0.00005 0.00001 -0.85226 D41 -2.95930 -0.00000 0.00010 -0.00008 0.00002 -2.95928 D42 -2.99667 -0.00001 0.00014 -0.00017 -0.00003 -2.99670 D43 1.20233 0.00000 0.00009 -0.00007 0.00002 1.20235 D44 -0.90470 -0.00000 0.00013 -0.00010 0.00003 -0.90467 D45 -0.88673 -0.00000 0.00002 -0.00004 -0.00002 -0.88675 D46 -2.97092 0.00000 -0.00003 0.00005 0.00003 -2.97089 D47 1.20524 0.00000 0.00001 0.00003 0.00004 1.20527 D48 -3.06827 -0.00000 0.00019 -0.00017 0.00003 -3.06824 D49 0.06753 0.00000 0.00029 -0.00017 0.00012 0.06765 D50 1.15231 -0.00000 0.00019 -0.00015 0.00003 1.15234 D51 -1.99508 -0.00000 0.00028 -0.00015 0.00013 -1.99496 D52 -0.96633 -0.00000 0.00031 -0.00027 0.00004 -0.96629 D53 2.16946 -0.00000 0.00040 -0.00027 0.00013 2.16960 D54 1.11885 -0.00000 0.00002 -0.00016 -0.00014 1.11871 D55 -0.98332 -0.00000 0.00001 -0.00017 -0.00015 -0.98347 D56 -3.07142 -0.00000 0.00003 -0.00017 -0.00014 -3.07156 D57 -1.07134 0.00000 0.00002 -0.00014 -0.00012 -1.07146 D58 3.10967 0.00000 0.00002 -0.00015 -0.00013 3.10954 D59 1.02158 -0.00000 0.00003 -0.00016 -0.00012 1.02145 D60 -3.12343 -0.00000 -0.00002 -0.00015 -0.00016 -3.12360 D61 1.05758 -0.00000 -0.00002 -0.00015 -0.00017 1.05741 D62 -1.03052 -0.00000 -0.00001 -0.00016 -0.00016 -1.03068 D63 1.93032 -0.00000 0.00008 -0.00004 0.00004 1.93036 D64 -1.22109 0.00000 0.00005 0.00007 0.00013 -1.22097 D65 -2.17153 -0.00000 0.00010 -0.00005 0.00006 -2.17148 D66 0.96024 0.00000 0.00007 0.00007 0.00014 0.96038 D67 -0.10451 -0.00000 0.00013 -0.00006 0.00007 -0.10444 D68 3.02726 0.00000 0.00010 0.00006 0.00016 3.02742 D69 -0.00394 0.00000 0.00002 0.00007 0.00009 -0.00385 D70 3.13140 0.00000 0.00006 0.00003 0.00009 3.13150 D71 -3.13997 0.00000 -0.00007 0.00007 0.00000 -3.13996 D72 -0.00462 0.00000 -0.00003 0.00003 0.00000 -0.00462 D73 -3.13337 -0.00000 -0.00004 -0.00005 -0.00009 -3.13346 D74 0.01577 -0.00000 -0.00005 -0.00006 -0.00010 0.01567 D75 0.00279 -0.00000 0.00005 -0.00005 -0.00000 0.00279 D76 -3.13125 -0.00000 0.00004 -0.00006 -0.00002 -3.13127 D77 3.13842 0.00000 0.00003 -0.00003 0.00001 3.13843 D78 -0.00160 0.00000 0.00003 -0.00002 0.00001 -0.00159 D79 0.00295 0.00000 -0.00000 0.00001 0.00001 0.00296 D80 -3.13708 0.00000 -0.00001 0.00002 0.00001 -3.13707 D81 0.00053 0.00000 -0.00004 0.00003 -0.00001 0.00052 D82 -3.14086 -0.00000 0.00000 0.00001 0.00001 -3.14085 D83 3.13444 0.00000 -0.00003 0.00003 0.00000 3.13444 D84 -0.00695 0.00000 0.00001 0.00001 0.00003 -0.00693 D85 0.00319 -0.00000 -0.00004 -0.00000 -0.00004 0.00315 D86 -3.12347 0.00000 0.00004 0.00003 0.00007 -3.12340 D87 3.13065 -0.00000 -0.00007 -0.00002 -0.00009 3.13055 D88 0.00399 0.00000 0.00000 0.00001 0.00001 0.00400 D89 -2.93003 0.00000 0.00070 0.00027 0.00098 -2.92906 D90 0.21320 0.00001 0.00062 0.00033 0.00095 0.21414 D91 0.22620 0.00001 0.00074 0.00029 0.00103 0.22723 D92 -2.91375 0.00001 0.00066 0.00034 0.00100 -2.91275 D93 -3.14136 0.00000 -0.00003 0.00003 -0.00001 -3.14136 D94 0.00071 -0.00000 0.00002 -0.00004 -0.00002 0.00069 D95 -0.00134 0.00000 -0.00003 0.00002 -0.00001 -0.00135 D96 3.14073 -0.00000 0.00002 -0.00005 -0.00003 3.14070 D97 3.13970 -0.00000 0.00005 -0.00005 0.00001 3.13971 D98 -0.00238 0.00000 0.00000 0.00002 0.00002 -0.00235 D99 -0.00209 -0.00000 0.00001 -0.00003 -0.00002 -0.00211 D100 3.13902 0.00000 -0.00004 0.00004 0.00000 3.13902 D101 -3.13053 -0.00000 -0.00003 0.00002 -0.00001 -3.13054 D102 0.02429 0.00000 0.00001 0.00002 0.00003 0.02431 D103 0.00943 -0.00000 0.00006 -0.00004 0.00002 0.00945 D104 -3.11894 -0.00000 0.00010 -0.00004 0.00006 -3.11888 D105 3.13261 0.00000 0.00004 -0.00001 0.00002 3.13264 D106 -0.00664 0.00000 0.00003 -0.00001 0.00002 -0.00662 D107 -0.00738 0.00000 -0.00005 0.00004 -0.00001 -0.00739 D108 3.13655 0.00000 -0.00005 0.00004 -0.00001 3.13654 D109 -0.00513 0.00000 -0.00004 0.00001 -0.00002 -0.00515 D110 -3.14006 0.00000 0.00001 0.00000 0.00001 -3.14005 D111 3.12344 -0.00000 -0.00007 0.00001 -0.00006 3.12338 D112 -0.01149 -0.00000 -0.00003 0.00000 -0.00003 -0.01152 D113 0.00108 -0.00000 0.00001 -0.00002 -0.00001 0.00108 D114 -3.13859 -0.00000 -0.00001 -0.00001 -0.00002 -3.13860 D115 3.14031 -0.00000 0.00002 -0.00002 -0.00000 3.14031 D116 0.00064 -0.00000 -0.00000 -0.00001 -0.00001 0.00063 D117 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00130 D118 -3.14005 -0.00000 0.00003 -0.00001 0.00002 -3.14003 D119 3.13364 0.00000 -0.00004 0.00002 -0.00002 3.13361 D120 -0.00509 -0.00000 -0.00002 -0.00000 -0.00002 -0.00511 D121 0.00333 -0.00000 0.00001 -0.00000 0.00000 0.00333 D122 -3.14113 0.00000 -0.00002 0.00002 -0.00000 -3.14113 D123 -3.14019 -0.00000 0.00003 -0.00002 0.00001 -3.14017 D124 -0.00145 0.00000 0.00000 0.00001 0.00001 -0.00145 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003902 0.000006 NO RMS Displacement 0.000618 0.000004 NO Predicted change in Energy=-2.916682D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760969 -1.705822 2.595428 2 9 0 -3.550065 -0.989712 1.768982 3 9 0 -6.992346 -0.954775 -1.396452 4 8 0 -0.814836 0.234106 -1.268141 5 7 0 -2.115530 2.018308 0.700434 6 7 0 1.554718 -1.054178 0.250264 7 7 0 -1.847433 2.725071 -0.422149 8 7 0 -3.654965 3.571837 0.627090 9 7 0 8.629684 0.995763 -1.669018 10 6 0 -1.513345 -0.223350 -0.136491 11 6 0 -0.879230 -1.582713 0.286428 12 6 0 -1.363393 0.816507 1.001725 13 6 0 -2.998561 -0.432625 -0.467792 14 6 0 -0.818069 -2.562036 -0.890269 15 6 0 0.488393 -1.411176 0.896776 16 6 0 -3.943251 -0.800526 0.488711 17 6 0 -3.470617 -0.251733 -1.767788 18 6 0 2.657476 -0.985982 1.075703 19 6 0 -5.286586 -0.982063 0.210470 20 6 0 -4.809996 -0.423564 -2.100149 21 6 0 -3.199027 2.529286 1.302511 22 6 0 2.415479 -1.303525 2.383630 23 6 0 -5.695945 -0.785784 -1.099101 24 6 0 3.952262 -0.574343 0.499622 25 6 0 -2.797563 3.644188 -0.419988 26 6 0 5.150360 -0.723586 1.209178 27 6 0 3.988079 -0.019377 -0.785392 28 6 0 6.355255 -0.319395 0.657326 29 6 0 5.187710 0.386303 -1.348569 30 6 0 6.376969 0.238840 -0.626188 31 6 0 7.622788 0.657371 -1.203137 32 1 0 -1.531809 -1.999868 1.058296 33 1 0 -0.308719 1.079800 1.102170 34 1 0 -1.729197 0.428274 1.951165 35 1 0 -0.157724 -2.177694 -1.668362 36 1 0 -1.813559 -2.713422 -1.314282 37 1 0 -0.436537 -3.528005 -0.551348 38 1 0 -1.010308 1.181432 -1.368105 39 1 0 -2.756978 0.024903 -2.533990 40 1 0 -5.983946 -1.264336 0.988719 41 1 0 -5.164027 -0.280724 -3.113749 42 1 0 -3.607060 2.119696 2.215123 43 1 0 3.100152 -1.310802 3.218661 44 1 0 -2.866572 4.390554 -1.198053 45 1 0 5.151185 -1.169954 2.197347 46 1 0 3.061566 0.091612 -1.336026 47 1 0 7.278488 -0.439652 1.212474 48 1 0 5.207256 0.817686 -2.342923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447566 0.000000 3 F 8.752889 4.676589 0.000000 4 O 4.601483 4.266535 6.292180 0.000000 5 N 5.072908 3.499696 6.084364 2.958120 0.000000 6 N 2.560170 5.326300 8.704818 3.095160 4.807655 7 N 5.961741 4.636769 6.400051 2.826104 1.353360 8 N 7.157409 4.703472 5.976876 4.774796 2.188307 9 N 9.348836 12.810474 15.745689 9.483659 11.050771 10 C 3.851442 2.892467 5.669386 1.406347 2.467408 11 C 2.834941 3.111748 6.371544 2.392000 3.829777 12 C 3.662642 2.938137 6.369757 2.406740 1.449419 13 C 5.013822 2.370160 4.133445 2.419451 2.855096 14 C 3.921294 4.124030 6.400094 2.821561 5.019292 15 C 1.745431 4.153013 7.837643 3.015332 4.310490 16 C 5.233307 1.352583 3.588121 3.734163 3.366187 17 C 6.249667 3.613816 3.610365 2.745698 3.616831 18 C 2.534654 6.246136 9.961505 4.363390 5.652272 19 C 6.541008 2.333351 2.343620 4.864351 4.392936 20 C 7.397857 4.108299 2.353726 4.133530 4.589788 21 C 5.940483 3.567095 5.814839 4.190521 1.340731 22 C 1.715839 6.005330 10.144842 5.112209 5.864961 23 C 7.495849 3.587796 1.340758 4.989386 4.890872 24 C 3.982084 7.620283 11.114147 5.148184 6.601535 25 C 7.097781 5.179853 6.300805 4.034753 2.089019 26 C 4.706722 8.722477 12.421275 6.529767 7.782672 27 C 4.968730 8.018104 11.037123 4.833766 6.604081 28 C 6.080662 9.990018 13.519621 7.444729 8.787543 29 C 6.287140 9.378767 12.253757 6.005014 7.758813 30 C 6.760176 10.285533 13.444576 7.220401 8.777755 31 C 8.191357 11.678143 14.705051 8.448484 10.015516 32 H 2.775981 2.366188 6.077455 3.304088 4.076093 33 H 3.336726 3.903056 7.419803 2.567046 2.075273 34 H 3.342210 2.315046 6.389061 3.352266 2.059561 35 H 4.387090 4.973390 6.948491 2.531551 5.201022 36 H 4.788453 3.936133 5.469865 3.112475 5.151655 37 H 3.828390 4.639064 7.093261 3.848426 5.928539 38 H 5.213756 4.583181 6.352083 0.972435 2.490127 39 H 6.456182 4.491548 4.493563 2.327672 3.853131 40 H 6.947683 2.570603 2.608015 5.835961 5.081683 41 H 8.350520 5.191204 2.597346 4.752555 5.396932 42 H 5.818840 3.141769 5.827178 4.846142 2.128197 43 H 2.452802 6.813961 11.103357 6.151850 6.680403 44 H 8.044586 6.182049 6.755289 4.635795 3.129835 45 H 4.440678 8.713653 12.665980 7.040909 8.075328 46 H 4.896922 7.384037 10.108399 3.879615 5.887415 47 H 6.781873 10.856788 14.516492 8.491720 9.723751 48 H 7.108085 9.842009 12.363969 6.145024 8.020394 6 7 8 9 10 6 N 0.000000 7 N 5.129278 0.000000 8 N 6.977306 2.255014 0.000000 9 N 7.611902 10.691828 12.760128 0.000000 10 C 3.202009 2.981007 4.424142 10.330340 0.000000 11 C 2.490936 4.471745 5.864310 10.044490 1.558470 12 C 3.546763 2.429883 3.603262 10.345366 1.548975 13 C 4.651266 3.361283 4.203017 11.777068 1.536042 14 C 3.033903 5.406683 6.926380 10.125434 2.553633 15 C 1.297102 4.929928 6.486182 8.868894 2.546670 16 C 5.508980 4.201423 4.384041 12.882591 2.574578 17 C 5.474526 3.647853 4.515430 12.164838 2.548107 18 C 1.379158 6.025752 7.798838 6.864989 4.409849 19 C 6.841800 5.096158 4.855282 14.181215 3.864373 20 C 6.814081 4.637496 4.973445 13.521294 3.842389 21 C 6.045372 2.199907 1.323248 12.292277 3.534014 22 C 2.313944 6.501877 7.981533 7.767048 4.790975 23 C 7.380036 5.253133 5.112161 14.447227 4.328636 24 C 2.457771 6.735893 8.664695 5.389482 5.513682 25 C 6.439428 1.321941 1.355266 11.796449 4.085026 26 C 3.735967 7.970168 9.814440 4.831756 6.816599 27 C 2.839831 6.458881 8.562011 4.832784 5.543315 28 C 4.873475 8.815789 10.739976 3.509209 7.909123 29 C 4.222545 7.471368 9.604361 3.510173 6.837028 30 C 5.068942 8.594404 10.645153 2.595217 7.918995 31 C 6.470181 9.724732 11.791164 1.159912 9.240255 32 H 3.327747 4.961490 5.978095 10.939287 2.140998 33 H 2.958378 2.719947 4.199204 9.358504 2.164163 34 H 3.984322 3.304826 3.917109 10.987911 2.197615 35 H 2.806398 5.333410 7.110337 9.342878 2.829098 36 H 4.067700 5.511285 6.831119 11.088067 2.770881 37 H 3.275286 6.411574 7.883828 10.193627 3.500338 38 H 3.767815 1.994601 4.085223 9.646475 1.934769 39 H 5.244731 3.546555 4.835240 11.460664 2.712242 40 H 7.577660 5.917487 5.379916 15.024307 4.726100 41 H 7.553565 5.222959 5.577936 13.927783 4.711139 42 H 6.370094 3.227689 2.152407 12.887501 3.924741 43 H 3.356427 7.349991 8.728573 7.732100 5.807232 44 H 7.161741 2.101072 2.150119 11.996263 4.924048 45 H 4.091346 8.426959 10.124157 5.633743 7.124522 46 H 2.469766 5.645224 7.815214 5.650868 4.740031 47 H 5.836526 9.796423 11.660837 3.491295 8.897349 48 H 4.854846 7.556198 9.743987 3.492689 7.149726 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526482 2.528554 0.000000 14 C 1.532132 3.910443 3.076917 0.000000 15 C 1.507430 2.898740 3.870201 2.494966 0.000000 16 C 3.168747 3.087660 1.393803 3.843340 4.492091 17 C 3.564631 3.640293 1.394829 3.625403 4.911005 18 C 3.672511 4.407020 5.888916 4.292831 2.217594 19 C 4.448746 4.387754 2.448874 4.865757 5.831427 20 C 4.742394 4.799841 2.438436 4.687468 6.166836 21 C 4.829329 2.528564 3.456454 6.033142 5.411924 22 C 3.915522 4.547974 6.180688 4.770545 2.436387 23 C 5.074990 5.074624 2.792696 5.195417 6.528451 24 C 4.940200 5.517495 7.019253 5.351521 3.585583 25 C 5.612443 3.474751 4.082045 6.531215 6.171554 26 C 6.159995 6.696559 8.324771 6.588605 4.722744 27 C 5.223363 5.703572 7.006053 5.438306 4.124875 28 C 7.353320 7.809379 9.421920 7.673399 5.972385 29 C 6.584680 6.973228 8.274143 6.706126 5.509636 30 C 7.536800 7.930763 9.400879 7.725491 6.302166 31 C 8.917460 9.254090 10.702423 9.039387 7.719333 32 H 1.093461 2.821973 2.633733 2.149968 2.110419 33 H 2.842515 1.091673 3.462291 4.182369 2.623458 34 H 2.745516 1.089024 2.864225 4.224435 3.068064 35 H 2.166974 4.189062 3.543584 1.090506 2.754079 36 H 2.171116 4.245814 2.706069 1.092569 3.447261 37 H 2.163794 4.705941 4.018995 1.092489 2.726449 38 H 3.224153 2.423620 2.714571 3.778734 3.754652 39 H 3.750350 3.882010 2.129993 3.626767 4.936083 40 H 5.162625 5.067503 3.424279 5.648088 6.474657 41 H 5.622798 5.708402 3.422485 5.388469 7.022256 42 H 4.986858 2.864381 3.752685 6.272204 5.565773 43 H 4.950496 5.418808 7.180211 5.813892 3.496070 44 H 6.467854 4.457846 4.879935 7.254626 7.021693 45 H 6.339392 6.914858 8.606101 6.863181 4.846782 46 H 4.578821 5.056759 6.144412 4.721453 3.723573 47 H 8.289302 8.735242 10.413505 8.630196 6.866507 48 H 7.051293 7.372930 8.509690 7.059552 6.142569 16 17 18 19 20 16 C 0.000000 17 C 2.369883 0.000000 18 C 6.629370 6.795446 0.000000 19 C 1.383808 2.782917 7.991043 0.000000 20 C 2.756002 1.390657 8.134217 2.424462 0.000000 21 C 3.507675 4.151453 6.834265 4.228478 4.784625 22 C 6.654109 7.279194 1.367505 8.009231 8.549041 23 C 2.365016 2.384206 8.634204 1.386028 1.384993 24 C 7.898759 7.768162 1.475732 9.252360 9.141045 25 C 4.679083 4.177052 7.309789 5.291022 4.839363 26 C 9.122432 9.132701 2.510207 10.487807 10.500018 27 C 8.070906 7.526701 2.483647 9.377522 8.904947 28 C 10.311117 10.120944 3.780601 11.669245 11.501189 29 C 9.389282 8.691919 3.763289 10.677730 10.058573 30 C 10.432173 9.925667 4.269807 11.757089 11.303077 31 C 11.779689 11.144906 5.705089 13.089613 12.511881 32 H 2.752798 3.847297 4.310264 3.981594 4.817366 33 H 4.137847 4.472945 3.614757 5.461280 5.725072 34 H 2.924168 4.162398 4.691423 4.204057 5.160436 35 H 4.569439 3.833337 4.107970 5.591491 4.990697 36 H 3.383126 3.001903 5.355953 4.169459 3.852230 37 H 4.562664 4.628101 4.322278 5.530386 5.582427 38 H 3.997259 2.875209 4.911469 5.045708 4.189216 39 H 3.350418 1.082993 6.585445 3.865871 2.145746 40 H 2.151642 3.865297 8.646341 1.082433 3.409716 41 H 3.839037 2.163351 8.900831 3.399607 1.083109 42 H 3.408991 4.637442 7.084344 4.057136 5.151388 43 H 7.571165 8.316327 2.212179 8.915978 9.573264 44 H 5.563428 4.715963 8.036928 6.058500 5.269384 45 H 9.260922 9.534196 2.740532 10.626856 10.874314 46 H 7.293356 6.555434 2.672253 8.557808 7.925326 47 H 11.250844 11.156188 4.655205 12.616629 12.534161 48 H 9.714348 8.762415 4.630508 10.948957 10.096781 21 22 23 24 25 21 C 0.000000 22 C 6.883453 0.000000 23 C 4.795000 8.842662 0.000000 24 C 7.836968 2.538285 9.782050 0.000000 25 C 2.090738 7.714658 5.337271 8.012604 0.000000 26 C 8.961147 3.032366 11.089380 1.400423 9.214181 27 C 7.906295 3.763616 9.719367 1.400190 7.720114 28 C 9.990773 4.412536 12.187451 2.421620 10.032182 29 C 9.053064 4.946726 10.949428 2.421773 8.674138 30 C 10.033231 5.208772 12.125541 2.794266 9.788307 31 C 11.264724 6.620126 13.397095 4.229571 10.868215 32 H 4.832441 4.221669 4.844418 5.693793 5.970161 33 H 3.239603 3.839743 6.111317 4.610337 3.884250 34 H 2.644882 4.512703 5.149092 5.949049 4.135925 35 H 6.342812 4.878953 5.738760 4.915574 6.513178 36 H 6.021056 5.791988 4.339932 6.411755 6.495170 37 H 6.910782 4.657940 5.956608 5.393534 7.551957 38 H 3.706668 5.655665 5.088958 5.585540 3.187220 39 H 4.602834 7.259616 3.369517 7.387543 4.191643 40 H 4.716546 8.514555 2.161238 9.972137 6.019228 41 H 5.591129 9.418928 2.144022 9.810676 5.316148 42 H 1.080331 6.929488 4.877431 8.206347 3.150107 43 H 7.622175 1.079864 9.812748 2.943065 8.519081 44 H 3.134912 8.552839 5.899968 8.603999 1.080375 45 H 9.176663 2.745293 11.343473 2.162045 9.654481 46 H 7.217975 4.024882 8.804542 2.146261 6.912982 47 H 10.890410 5.076095 13.183288 3.404421 10.994066 48 H 9.321178 5.885054 11.090446 3.404823 8.704247 26 27 28 29 30 26 C 0.000000 27 C 2.413529 0.000000 28 C 1.385526 2.788363 0.000000 29 C 2.788426 1.385951 2.425857 0.000000 30 C 2.408195 2.408074 1.399824 1.399256 0.000000 31 C 3.720108 3.720700 2.453983 2.454431 1.435305 32 H 6.804635 6.147414 8.074066 7.525872 8.390357 33 H 5.750234 4.820119 6.823794 6.057870 6.956498 34 H 7.014673 6.354241 8.221398 7.663785 8.508147 35 H 6.210509 4.756642 7.161074 5.937172 7.044713 36 H 7.669647 6.418459 8.737742 7.656844 8.733504 37 H 6.494431 5.651767 7.608187 6.898516 7.785794 38 H 6.944446 5.173526 7.785009 6.248844 7.484036 39 H 8.780521 6.968167 9.661047 8.040765 9.333513 40 H 11.149609 10.204835 12.379766 11.532277 12.556261 41 H 11.192426 9.447253 12.120905 10.522321 11.817466 42 H 9.262213 8.441852 10.374180 9.646374 10.549479 43 H 2.930221 4.299841 4.258992 5.300721 5.284106 44 H 9.809200 8.161128 10.519892 8.996007 10.149227 45 H 1.084307 3.401966 2.131877 3.872568 3.385202 46 H 3.392002 1.083486 3.871790 2.146506 3.393736 47 H 2.146988 3.872324 1.083979 3.407711 2.157259 48 H 3.872491 2.147783 3.407690 1.084073 2.156495 31 32 33 34 35 31 C 0.000000 32 H 9.797022 0.000000 33 H 8.270531 3.313945 0.000000 34 H 9.872270 2.594620 1.778492 0.000000 35 H 8.293997 3.058495 4.279008 4.728802 0.000000 36 H 10.020941 2.493525 4.742607 4.532164 1.775998 37 H 9.104664 2.475031 4.897175 4.856509 1.774485 38 H 8.650561 4.034855 2.569984 3.478736 3.478618 39 H 10.483831 4.301774 4.508707 4.619054 3.515234 40 H 13.915473 4.513022 6.141339 4.679115 6.468320 41 H 12.962757 5.792617 6.572595 6.160689 5.545332 42 H 11.829301 4.755599 3.633057 2.541053 6.741434 43 H 6.624215 5.157234 4.670643 5.287111 5.937023 44 H 11.133883 6.907257 4.774383 5.187568 7.120459 45 H 4.583800 6.829979 6.005943 7.067856 6.644077 46 H 4.598095 5.586248 4.275527 5.819826 3.952724 47 H 2.675290 8.948709 7.738644 9.079502 8.161939 48 H 2.675744 8.057413 6.508713 8.167326 6.181452 36 37 38 39 40 36 H 0.000000 37 H 1.772514 0.000000 38 H 3.977185 4.814053 0.000000 39 H 3.142635 4.683853 2.397436 0.000000 40 H 4.979537 6.186255 6.022746 4.948226 0.000000 41 H 4.514614 6.281711 4.736934 2.494677 4.297675 42 H 6.247590 7.042876 4.523603 5.259741 4.313389 43 H 6.830774 5.624689 6.644211 8.317636 9.353910 44 H 7.182537 8.308242 3.711212 4.566798 6.817462 45 H 7.951195 6.658706 7.497030 9.292593 11.200930 46 H 5.624548 5.094514 4.215317 5.940962 9.437390 47 H 9.706691 8.495328 8.831277 10.722051 13.289933 48 H 7.925824 7.344874 6.304022 8.005875 11.860761 41 42 43 44 45 41 H 0.000000 42 H 6.048391 0.000000 43 H 10.462176 7.600138 0.000000 44 H 5.546984 4.165921 9.360268 0.000000 45 H 11.636239 9.355692 2.295573 10.331138 0.000000 46 H 8.423735 7.822682 4.765860 7.324122 4.294506 47 H 13.174128 11.227232 4.716161 11.491901 2.455348 48 H 10.457733 10.008156 6.316769 8.902966 4.956603 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478913 4.302529 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833404 0.0627532 0.0596970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2451932857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2030665684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000014 0.000026 -0.000026 Rot= 1.000000 0.000017 0.000003 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438196 A.U. after 6 cycles NFock= 6 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 0.000001608 -0.000006002 -0.000005565 2 9 0.000001694 -0.000002772 0.000004770 3 9 -0.000009760 0.000001593 -0.000003119 4 8 -0.000008926 0.000004216 -0.000000438 5 7 -0.000006486 0.000016974 0.000021702 6 7 -0.000006453 -0.000006577 0.000003052 7 7 -0.000003744 -0.000001135 0.000000903 8 7 0.000004508 -0.000005393 0.000001715 9 7 -0.000010659 0.000010052 0.000009547 10 6 -0.000001273 -0.000006487 0.000003792 11 6 0.000002807 0.000007150 -0.000004860 12 6 -0.000002746 -0.000008000 -0.000010358 13 6 -0.000001300 -0.000002807 0.000009034 14 6 -0.000001487 0.000005906 0.000002018 15 6 0.000001099 0.000002013 -0.000005634 16 6 0.000014398 0.000002085 -0.000010243 17 6 -0.000000190 0.000004466 -0.000002498 18 6 0.000011128 -0.000001346 0.000004893 19 6 -0.000019803 -0.000000241 -0.000013843 20 6 0.000000012 0.000001641 -0.000000992 21 6 -0.000000608 -0.000014782 0.000000154 22 6 -0.000001924 0.000002626 -0.000004766 23 6 0.000014589 -0.000000703 0.000016424 24 6 0.000001154 -0.000004110 -0.000004573 25 6 0.000009723 0.000004324 -0.000000398 26 6 -0.000005788 -0.000001641 -0.000009983 27 6 -0.000000568 -0.000001190 0.000012479 28 6 -0.000003936 0.000004432 -0.000013017 29 6 0.000004217 0.000002438 0.000001039 30 6 -0.000005475 0.000006485 0.000013176 31 6 0.000019380 -0.000015122 -0.000020947 32 1 -0.000001475 -0.000006041 0.000001757 33 1 0.000001951 0.000000032 -0.000001137 34 1 0.000001153 0.000000878 0.000001497 35 1 -0.000001707 0.000001147 -0.000001602 36 1 -0.000002777 -0.000000276 -0.000005139 37 1 0.000001975 -0.000001147 -0.000006174 38 1 0.000007640 0.000002307 0.000002699 39 1 -0.000002173 0.000003390 0.000001258 40 1 0.000003687 -0.000000594 0.000000564 41 1 0.000000302 0.000003873 0.000002469 42 1 0.000000019 -0.000001762 0.000006607 43 1 0.000001506 -0.000001836 -0.000002654 44 1 -0.000002336 0.000003062 0.000006371 45 1 -0.000000647 -0.000005296 0.000002649 46 1 -0.000002998 0.000001773 -0.000002681 47 1 0.000000227 -0.000000856 -0.000001319 48 1 0.000000462 0.000003253 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021702 RMS 0.000006609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022428 RMS 0.000003256 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= -2.30D-08 DEPred=-2.92D-08 R= 7.87D-01 Trust test= 7.87D-01 RLast= 2.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00332 0.00526 0.00692 0.00749 Eigenvalues --- 0.00802 0.00957 0.01269 0.01492 0.01652 Eigenvalues --- 0.01677 0.01757 0.01822 0.02000 0.02089 Eigenvalues --- 0.02099 0.02152 0.02159 0.02175 0.02189 Eigenvalues --- 0.02193 0.02204 0.02213 0.02217 0.02218 Eigenvalues --- 0.02244 0.02251 0.02277 0.02287 0.02296 Eigenvalues --- 0.02403 0.02432 0.02501 0.02509 0.02732 Eigenvalues --- 0.02934 0.03818 0.04814 0.04957 0.05217 Eigenvalues --- 0.05520 0.05617 0.05690 0.05922 0.06464 Eigenvalues --- 0.07214 0.07789 0.08287 0.09272 0.12705 Eigenvalues --- 0.14755 0.15696 0.15931 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16082 0.16111 0.16298 0.17076 Eigenvalues --- 0.17594 0.19111 0.20649 0.21956 0.22336 Eigenvalues --- 0.22772 0.23136 0.23478 0.23714 0.24108 Eigenvalues --- 0.24323 0.24521 0.24779 0.24974 0.24986 Eigenvalues --- 0.25052 0.25219 0.25765 0.25874 0.26943 Eigenvalues --- 0.27572 0.28763 0.28976 0.29488 0.30371 Eigenvalues --- 0.31469 0.32714 0.32976 0.33664 0.34504 Eigenvalues --- 0.34540 0.34627 0.34655 0.34892 0.35134 Eigenvalues --- 0.35394 0.35490 0.35493 0.35591 0.35620 Eigenvalues --- 0.35678 0.35776 0.35894 0.36002 0.36049 Eigenvalues --- 0.36544 0.39504 0.40585 0.41970 0.42595 Eigenvalues --- 0.43019 0.43579 0.44875 0.45767 0.46441 Eigenvalues --- 0.46669 0.46835 0.47610 0.47647 0.47792 Eigenvalues --- 0.48351 0.48532 0.49447 0.49860 0.52689 Eigenvalues --- 0.52886 0.53351 0.55022 0.56754 0.61523 Eigenvalues --- 0.62676 0.66008 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.82935816D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57810 -0.41654 -0.20727 0.04570 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055508 RMS(Int)= 0.00000013 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 3.29839 -0.00000 0.00004 0.00000 0.00005 3.29843 R2 3.24247 0.00000 -0.00002 0.00000 -0.00002 3.24245 R3 2.55601 0.00001 0.00001 0.00001 0.00002 2.55603 R4 2.53367 0.00001 -0.00001 0.00001 0.00000 2.53367 R5 2.65761 0.00000 -0.00002 -0.00000 -0.00002 2.65759 R6 1.83764 -0.00000 -0.00001 0.00000 -0.00001 1.83763 R7 2.55748 0.00000 -0.00002 0.00000 -0.00002 2.55746 R8 2.73900 0.00000 -0.00000 0.00001 0.00000 2.73901 R9 2.53361 -0.00001 -0.00000 -0.00001 -0.00001 2.53360 R10 2.45117 -0.00000 0.00001 -0.00001 -0.00000 2.45117 R11 2.60623 0.00001 0.00002 0.00001 0.00003 2.60626 R12 2.49811 -0.00001 -0.00000 -0.00001 -0.00001 2.49809 R13 2.50058 0.00000 0.00002 -0.00000 0.00001 2.50059 R14 2.56108 0.00000 0.00003 0.00000 0.00003 2.56111 R15 2.19192 -0.00001 0.00001 -0.00001 0.00000 2.19192 R16 2.94508 -0.00000 0.00001 -0.00001 0.00000 2.94509 R17 2.92714 -0.00000 -0.00001 0.00000 -0.00000 2.92713 R18 2.90270 -0.00000 -0.00000 0.00000 0.00000 2.90270 R19 2.89531 -0.00000 -0.00002 0.00000 -0.00002 2.89529 R20 2.84863 0.00000 -0.00001 0.00000 -0.00001 2.84862 R21 2.06634 0.00001 -0.00001 0.00001 0.00000 2.06634 R22 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05795 R24 2.63391 -0.00001 -0.00002 -0.00001 -0.00003 2.63388 R25 2.63585 0.00000 0.00002 0.00001 0.00003 2.63587 R26 2.06076 -0.00000 0.00001 -0.00000 0.00001 2.06076 R27 2.06466 0.00000 -0.00000 0.00001 0.00000 2.06466 R28 2.06450 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61502 0.00001 0.00000 0.00002 0.00002 2.61504 R30 2.62796 -0.00000 -0.00001 -0.00000 -0.00002 2.62794 R31 2.04656 -0.00000 0.00000 -0.00001 -0.00000 2.04656 R32 2.58421 -0.00001 -0.00001 -0.00001 -0.00002 2.58419 R33 2.78873 -0.00000 -0.00002 -0.00001 -0.00002 2.78871 R34 2.61921 -0.00001 -0.00000 -0.00002 -0.00002 2.61919 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61726 0.00000 0.00002 0.00000 0.00002 2.61728 R37 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R38 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64642 -0.00001 0.00000 -0.00001 -0.00001 2.64641 R41 2.64598 -0.00001 -0.00001 -0.00001 -0.00001 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61826 0.00000 0.00002 0.00000 0.00002 2.61829 R44 2.04904 0.00001 -0.00001 0.00001 0.00000 2.04905 R45 2.61907 0.00001 0.00000 0.00000 0.00001 2.61907 R46 2.04749 0.00000 0.00000 0.00001 0.00001 2.04750 R47 2.64528 -0.00001 -0.00001 -0.00001 -0.00002 2.64526 R48 2.04842 0.00000 -0.00001 0.00000 -0.00001 2.04842 R49 2.64421 -0.00000 0.00001 -0.00001 0.00001 2.64422 R50 2.04860 -0.00000 -0.00001 -0.00000 -0.00001 2.04859 R51 2.71233 0.00001 -0.00001 0.00002 0.00001 2.71234 A1 1.56167 0.00000 -0.00001 0.00000 -0.00001 1.56167 A2 1.87524 0.00001 -0.00000 0.00004 0.00003 1.87527 A3 2.09744 -0.00001 0.00000 -0.00003 -0.00002 2.09742 A4 1.91086 0.00000 0.00001 0.00001 0.00002 1.91088 A5 2.26793 0.00000 0.00002 0.00001 0.00002 2.26795 A6 1.95263 0.00000 -0.00002 0.00001 -0.00001 1.95262 A7 1.79195 0.00000 0.00001 -0.00000 0.00000 1.79196 A8 1.79100 0.00001 -0.00002 0.00002 0.00000 1.79100 A9 1.87548 0.00000 0.00003 -0.00003 0.00000 1.87548 A10 1.90164 -0.00000 0.00001 -0.00000 0.00001 1.90165 A11 1.92945 0.00000 -0.00003 0.00003 -0.00000 1.92944 A12 1.92491 0.00000 -0.00003 -0.00000 -0.00003 1.92488 A13 1.91040 -0.00000 -0.00001 -0.00000 -0.00001 1.91038 A14 1.92150 0.00000 0.00003 0.00000 0.00003 1.92153 A15 1.94481 -0.00000 0.00003 -0.00002 0.00002 1.94483 A16 1.96034 0.00000 -0.00001 -0.00001 -0.00002 1.96032 A17 1.85614 0.00000 -0.00003 0.00002 -0.00001 1.85613 A18 1.92568 0.00000 -0.00002 0.00001 -0.00001 1.92567 A19 1.89875 -0.00000 0.00000 -0.00000 0.00000 1.89875 A20 1.87450 -0.00000 0.00003 -0.00001 0.00002 1.87452 A21 1.93227 0.00000 -0.00002 0.00004 0.00002 1.93229 A22 1.89704 -0.00000 -0.00002 -0.00002 -0.00003 1.89700 A23 1.87812 -0.00000 0.00004 -0.00002 0.00002 1.87814 A24 1.89974 -0.00000 0.00001 0.00000 0.00001 1.89975 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00001 -0.00000 -0.00001 1.90739 A27 2.14516 0.00000 0.00005 -0.00001 0.00005 2.14520 A28 2.10666 0.00000 -0.00003 0.00001 -0.00002 2.10664 A29 2.03135 -0.00000 -0.00002 -0.00001 -0.00002 2.03133 A30 1.92504 -0.00000 0.00002 -0.00001 0.00001 1.92506 A31 1.92863 0.00000 0.00001 0.00001 0.00002 1.92866 A32 1.91861 0.00000 -0.00001 0.00002 0.00000 1.91862 A33 1.90040 -0.00000 -0.00001 -0.00001 -0.00001 1.90038 A34 1.89812 -0.00000 -0.00000 -0.00001 -0.00002 1.89810 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00001 1.89239 A36 1.98575 -0.00000 0.00001 -0.00001 -0.00000 1.98575 A37 2.11357 -0.00000 -0.00002 -0.00000 -0.00002 2.11355 A38 2.18383 0.00000 0.00001 0.00001 0.00002 2.18385 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00001 2.08226 A40 2.04223 -0.00000 -0.00002 -0.00001 -0.00002 2.04220 A41 2.15868 0.00000 0.00002 0.00001 0.00003 2.15871 A42 2.13256 -0.00000 0.00001 -0.00000 0.00000 2.13256 A43 2.05952 0.00000 0.00000 0.00000 0.00001 2.05953 A44 2.09108 -0.00000 -0.00001 -0.00000 -0.00001 2.09107 A45 2.00364 -0.00000 0.00001 -0.00001 0.00000 2.00364 A46 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 A47 2.20607 0.00000 -0.00002 0.00000 -0.00001 2.20606 A48 2.04666 -0.00000 -0.00000 -0.00001 -0.00001 2.04665 A49 2.11187 -0.00000 0.00000 -0.00001 -0.00001 2.11186 A50 2.12465 0.00000 0.00000 0.00002 0.00002 2.12467 A51 2.06651 0.00000 0.00000 0.00001 0.00001 2.06652 A52 2.12020 -0.00000 -0.00000 -0.00000 -0.00001 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92784 -0.00001 0.00000 -0.00002 -0.00001 1.92783 A55 2.14133 0.00000 -0.00005 0.00001 -0.00004 2.14129 A56 2.21399 0.00000 0.00005 0.00000 0.00005 2.21404 A57 1.92105 -0.00000 0.00001 0.00000 0.00002 1.92107 A58 2.11104 0.00000 0.00000 0.00001 0.00001 2.11105 A59 2.25100 -0.00000 -0.00002 -0.00001 -0.00003 2.25097 A60 2.06834 0.00000 0.00001 0.00001 0.00002 2.06836 A61 2.08424 -0.00000 -0.00000 -0.00001 -0.00001 2.08423 A62 2.13060 0.00000 -0.00001 0.00000 -0.00001 2.13059 A63 2.12129 -0.00000 0.00000 -0.00001 -0.00001 2.12129 A64 2.08433 0.00000 -0.00001 0.00001 0.00000 2.08433 A65 2.07756 -0.00000 0.00001 -0.00000 0.00000 2.07756 A66 2.00298 -0.00001 0.00000 -0.00001 -0.00001 2.00297 A67 2.12358 0.00001 -0.00000 0.00002 0.00002 2.12360 A68 2.15662 0.00000 0.00000 -0.00001 -0.00001 2.15661 A69 2.10725 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10165 -0.00000 -0.00001 -0.00000 -0.00001 2.10164 A71 2.07420 0.00000 0.00002 0.00000 0.00002 2.07422 A72 2.10724 0.00000 0.00001 0.00000 0.00001 2.10725 A73 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 -0.00001 -0.00000 -0.00001 2.09863 A75 2.08867 0.00000 -0.00001 0.00001 -0.00000 2.08866 A76 2.09939 -0.00000 0.00000 -0.00001 -0.00001 2.09939 A77 2.09511 -0.00000 0.00001 -0.00000 0.00001 2.09511 A78 2.08867 0.00000 -0.00002 0.00000 -0.00002 2.08865 A79 2.09995 0.00000 0.00001 0.00000 0.00002 2.09996 A80 2.09456 -0.00000 0.00001 -0.00001 0.00000 2.09457 A81 2.09695 -0.00000 0.00003 -0.00001 0.00001 2.09696 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09378 0.00000 -0.00001 0.00000 -0.00000 2.09377 A84 3.14132 -0.00000 0.00001 -0.00005 -0.00003 3.14129 A85 3.14129 -0.00002 0.00027 -0.00091 -0.00064 3.14065 D1 0.00683 0.00000 -0.00003 0.00002 -0.00001 0.00682 D2 3.13972 0.00000 -0.00002 0.00005 0.00003 3.13975 D3 -0.00534 -0.00000 0.00002 -0.00004 -0.00002 -0.00536 D4 3.12262 -0.00000 -0.00003 -0.00002 -0.00006 3.12256 D5 -2.84179 0.00000 0.00005 0.00024 0.00029 -2.84150 D6 -0.75620 0.00000 0.00004 0.00022 0.00026 -0.75593 D7 1.35758 0.00000 0.00007 0.00024 0.00031 1.35789 D8 3.03744 0.00000 0.00017 -0.00008 0.00009 3.03752 D9 0.01007 0.00000 -0.00005 -0.00003 -0.00008 0.00999 D10 -1.02824 -0.00000 0.00001 -0.00021 -0.00020 -1.02844 D11 1.05753 -0.00000 -0.00000 -0.00019 -0.00020 1.05733 D12 3.12123 -0.00000 -0.00000 -0.00022 -0.00022 3.12101 D13 1.97274 -0.00000 0.00028 -0.00027 0.00001 1.97275 D14 -2.22468 -0.00000 0.00027 -0.00026 0.00001 -2.22467 D15 -0.16097 -0.00000 0.00027 -0.00028 -0.00001 -0.16098 D16 -0.01627 -0.00000 0.00004 0.00007 0.00011 -0.01615 D17 3.13138 -0.00000 -0.00006 0.00003 -0.00002 3.13136 D18 -3.02899 0.00000 -0.00021 0.00013 -0.00007 -3.02906 D19 0.11866 0.00000 -0.00030 0.00009 -0.00021 0.11845 D20 -0.00624 -0.00000 0.00003 0.00001 0.00004 -0.00620 D21 -3.13872 -0.00000 0.00001 -0.00002 -0.00000 -3.13873 D22 0.00199 -0.00000 -0.00001 -0.00004 -0.00005 0.00194 D23 -3.12656 -0.00000 0.00003 -0.00002 0.00001 -3.12655 D24 -0.00091 -0.00000 0.00005 -0.00001 0.00003 -0.00088 D25 3.13528 -0.00000 0.00001 0.00003 0.00004 3.13532 D26 0.01453 0.00000 -0.00001 -0.00008 -0.00009 0.01444 D27 -3.13343 -0.00000 0.00009 -0.00003 0.00005 -3.13338 D28 -0.00843 0.00000 -0.00002 0.00006 0.00003 -0.00839 D29 3.13868 -0.00000 0.00001 0.00001 0.00002 3.13871 D30 -0.91780 -0.00000 -0.00001 0.00001 -0.00000 -0.91781 D31 1.25300 -0.00000 -0.00003 0.00001 -0.00002 1.25298 D32 -2.98441 -0.00000 -0.00001 0.00000 -0.00001 -2.98442 D33 -2.98847 0.00000 -0.00003 0.00002 -0.00000 -2.98847 D34 -0.81767 0.00000 -0.00004 0.00002 -0.00002 -0.81769 D35 1.22811 0.00000 -0.00003 0.00002 -0.00001 1.22810 D36 1.17815 -0.00000 -0.00004 0.00002 -0.00002 1.17813 D37 -2.93424 0.00000 -0.00006 0.00002 -0.00003 -2.93427 D38 -0.88846 0.00000 -0.00004 0.00002 -0.00002 -0.88848 D39 1.23188 -0.00000 -0.00001 -0.00007 -0.00008 1.23180 D40 -0.85226 0.00000 0.00002 -0.00007 -0.00006 -0.85232 D41 -2.95928 -0.00000 0.00002 -0.00007 -0.00005 -2.95933 D42 -2.99670 -0.00000 0.00001 -0.00010 -0.00009 -2.99679 D43 1.20235 0.00000 0.00004 -0.00011 -0.00006 1.20228 D44 -0.90467 -0.00000 0.00005 -0.00010 -0.00006 -0.90473 D45 -0.88675 -0.00000 -0.00000 -0.00010 -0.00010 -0.88685 D46 -2.97089 0.00000 0.00003 -0.00011 -0.00008 -2.97097 D47 1.20527 -0.00000 0.00004 -0.00011 -0.00007 1.20520 D48 -3.06824 -0.00000 0.00005 -0.00014 -0.00009 -3.06833 D49 0.06765 -0.00000 0.00013 -0.00016 -0.00003 0.06762 D50 1.15234 -0.00000 0.00005 -0.00012 -0.00008 1.15226 D51 -1.99496 -0.00000 0.00013 -0.00015 -0.00002 -1.99498 D52 -0.96629 -0.00000 0.00007 -0.00012 -0.00005 -0.96634 D53 2.16960 -0.00000 0.00015 -0.00014 0.00000 2.16960 D54 1.11871 -0.00000 -0.00008 -0.00012 -0.00020 1.11851 D55 -0.98347 -0.00000 -0.00009 -0.00012 -0.00020 -0.98368 D56 -3.07156 -0.00000 -0.00008 -0.00013 -0.00021 -3.07177 D57 -1.07146 -0.00000 -0.00007 -0.00011 -0.00018 -1.07164 D58 3.10954 -0.00000 -0.00008 -0.00010 -0.00019 3.10936 D59 1.02145 -0.00000 -0.00007 -0.00012 -0.00019 1.02126 D60 -3.12360 0.00000 -0.00010 -0.00010 -0.00020 -3.12380 D61 1.05741 0.00000 -0.00011 -0.00010 -0.00021 1.05720 D62 -1.03068 -0.00000 -0.00010 -0.00011 -0.00021 -1.03090 D63 1.93036 0.00000 0.00007 -0.00004 0.00003 1.93039 D64 -1.22097 0.00000 0.00008 -0.00001 0.00007 -1.22089 D65 -2.17148 -0.00000 0.00008 -0.00006 0.00002 -2.17145 D66 0.96038 -0.00000 0.00010 -0.00003 0.00007 0.96045 D67 -0.10444 -0.00000 0.00009 -0.00006 0.00003 -0.10440 D68 3.02742 -0.00000 0.00011 -0.00003 0.00008 3.02750 D69 -0.00385 0.00000 0.00006 0.00002 0.00009 -0.00376 D70 3.13150 0.00000 0.00008 -0.00001 0.00006 3.13156 D71 -3.13996 0.00000 -0.00002 0.00005 0.00003 -3.13993 D72 -0.00462 -0.00000 -0.00000 0.00001 0.00001 -0.00461 D73 -3.13346 -0.00000 -0.00007 -0.00000 -0.00007 -3.13353 D74 0.01567 -0.00000 -0.00008 -0.00000 -0.00008 0.01559 D75 0.00279 -0.00000 0.00001 -0.00002 -0.00002 0.00277 D76 -3.13127 -0.00000 -0.00000 -0.00002 -0.00003 -3.13130 D77 3.13843 0.00000 0.00002 -0.00003 -0.00001 3.13842 D78 -0.00159 0.00000 0.00002 -0.00002 -0.00000 -0.00160 D79 0.00296 0.00000 0.00000 0.00001 0.00001 0.00297 D80 -3.13707 0.00000 0.00001 0.00001 0.00002 -3.13705 D81 0.00052 0.00000 -0.00001 0.00002 0.00000 0.00052 D82 -3.14085 -0.00000 0.00001 -0.00000 0.00001 -3.14084 D83 3.13444 0.00000 -0.00000 0.00002 0.00002 3.13446 D84 -0.00693 -0.00000 0.00002 -0.00000 0.00002 -0.00691 D85 0.00315 0.00000 -0.00001 0.00006 0.00004 0.00319 D86 -3.12340 0.00000 0.00005 0.00004 0.00009 -3.12332 D87 3.13055 0.00000 -0.00006 0.00003 -0.00003 3.13052 D88 0.00400 0.00000 0.00001 0.00001 0.00002 0.00402 D89 -2.92906 0.00000 0.00078 0.00011 0.00089 -2.92817 D90 0.21414 0.00000 0.00074 0.00017 0.00091 0.21505 D91 0.22723 0.00000 0.00082 0.00014 0.00097 0.22820 D92 -2.91275 0.00000 0.00078 0.00020 0.00098 -2.91177 D93 -3.14136 0.00000 -0.00001 0.00001 0.00000 -3.14136 D94 0.00069 -0.00000 -0.00001 -0.00001 -0.00002 0.00067 D95 -0.00135 0.00000 -0.00001 0.00001 -0.00001 -0.00136 D96 3.14070 -0.00000 -0.00001 -0.00002 -0.00003 3.14067 D97 3.13971 -0.00000 0.00001 -0.00002 -0.00001 3.13970 D98 -0.00235 -0.00000 0.00002 -0.00000 0.00002 -0.00234 D99 -0.00211 -0.00000 -0.00001 -0.00000 -0.00001 -0.00212 D100 3.13902 0.00000 -0.00001 0.00002 0.00001 3.13903 D101 -3.13054 0.00000 -0.00001 0.00003 0.00002 -3.13053 D102 0.02431 0.00000 0.00002 0.00003 0.00005 0.02436 D103 0.00945 -0.00000 0.00003 -0.00002 0.00000 0.00945 D104 -3.11888 -0.00000 0.00006 -0.00003 0.00003 -3.11885 D105 3.13264 -0.00000 0.00002 -0.00003 -0.00001 3.13263 D106 -0.00662 -0.00000 0.00002 -0.00003 -0.00001 -0.00663 D107 -0.00739 0.00000 -0.00001 0.00002 0.00001 -0.00738 D108 3.13654 0.00000 -0.00002 0.00002 0.00000 3.13654 D109 -0.00515 -0.00000 -0.00002 0.00000 -0.00002 -0.00518 D110 -3.14005 0.00000 0.00001 0.00000 0.00001 -3.14004 D111 3.12338 -0.00000 -0.00006 0.00000 -0.00005 3.12333 D112 -0.01152 0.00000 -0.00002 0.00001 -0.00002 -0.01154 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13860 -0.00000 -0.00001 -0.00000 -0.00001 -3.13862 D115 3.14031 0.00000 0.00000 0.00000 0.00001 3.14031 D116 0.00063 -0.00000 -0.00001 0.00000 -0.00001 0.00062 D117 -0.00130 0.00000 0.00001 0.00002 0.00003 -0.00127 D118 -3.14003 0.00000 0.00002 0.00004 0.00006 -3.13996 D119 3.13361 0.00000 -0.00002 0.00002 -0.00000 3.13361 D120 -0.00511 0.00000 -0.00001 0.00004 0.00003 -0.00508 D121 0.00333 -0.00000 0.00000 -0.00003 -0.00002 0.00330 D122 -3.14113 -0.00000 -0.00001 -0.00004 -0.00005 -3.14119 D123 -3.14017 -0.00000 0.00002 -0.00002 -0.00001 -3.14018 D124 -0.00145 -0.00000 0.00000 -0.00004 -0.00004 -0.00148 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003322 0.000006 NO RMS Displacement 0.000555 0.000004 NO Predicted change in Energy=-1.894592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760950 -1.705640 2.595547 2 9 0 -3.550169 -0.989653 1.769045 3 9 0 -6.992374 -0.955162 -1.396483 4 8 0 -0.814909 0.233884 -1.268191 5 7 0 -2.115389 2.018385 0.700227 6 7 0 1.554643 -1.054184 0.250293 7 7 0 -1.847013 2.725130 -0.422290 8 7 0 -3.654561 3.572152 0.626717 9 7 0 8.629549 0.996313 -1.668788 10 6 0 -1.513400 -0.223426 -0.136486 11 6 0 -0.879306 -1.582757 0.286575 12 6 0 -1.363385 0.816526 1.001632 13 6 0 -2.998621 -0.432732 -0.467747 14 6 0 -0.818183 -2.562225 -0.889990 15 6 0 0.488338 -1.411158 0.896849 16 6 0 -3.943321 -0.800604 0.488733 17 6 0 -3.470673 -0.251951 -1.767775 18 6 0 2.657424 -0.985925 1.075726 19 6 0 -5.286654 -0.982235 0.210489 20 6 0 -4.810027 -0.423883 -2.100149 21 6 0 -3.198836 2.529552 1.302220 22 6 0 2.415438 -1.303327 2.383678 23 6 0 -5.695991 -0.786090 -1.099095 24 6 0 3.952191 -0.574292 0.499627 25 6 0 -2.797002 3.644385 -0.420259 26 6 0 5.150410 -0.724455 1.208775 27 6 0 3.987867 -0.018377 -0.784973 28 6 0 6.355305 -0.320231 0.656919 29 6 0 5.187486 0.387335 -1.348162 30 6 0 6.376877 0.238930 -0.626183 31 6 0 7.622703 0.657422 -1.203157 32 1 0 -1.531883 -1.999799 1.058507 33 1 0 -0.308693 1.079751 1.102076 34 1 0 -1.729227 0.428408 1.951101 35 1 0 -0.158003 -2.177910 -1.668241 36 1 0 -1.813708 -2.713822 -1.313851 37 1 0 -0.436462 -3.528096 -0.550997 38 1 0 -1.010134 1.181260 -1.368128 39 1 0 -2.757048 0.024689 -2.533987 40 1 0 -5.984000 -1.264469 0.988763 41 1 0 -5.164037 -0.281135 -3.113767 42 1 0 -3.607028 2.119957 2.214760 43 1 0 3.100128 -1.310452 3.218697 44 1 0 -2.865810 4.390763 -1.198330 45 1 0 5.151322 -1.171592 2.196597 46 1 0 3.061249 0.093328 -1.335295 47 1 0 7.278636 -0.441213 1.211742 48 1 0 5.206929 0.819444 -2.342199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447639 0.000000 3 F 8.752917 4.676594 0.000000 4 O 4.601474 4.266556 6.292167 0.000000 5 N 5.072862 3.499895 6.084666 2.958101 0.000000 6 N 2.560187 5.326338 8.704779 3.095108 4.807521 7 N 5.961589 4.637058 6.400652 2.826145 1.353350 8 N 7.157383 4.703815 5.977533 4.774760 2.188298 9 N 9.348794 12.810476 15.745694 9.483647 11.050365 10 C 3.851445 2.892504 5.669408 1.406336 2.467427 11 C 2.834941 3.111752 6.371512 2.391993 3.829783 12 C 3.662606 2.938236 6.369879 2.406739 1.449421 13 C 5.013825 2.370148 4.133466 2.419440 2.855212 14 C 3.921271 4.123979 6.399986 2.821573 5.019315 15 C 1.745455 4.153063 7.837624 3.015297 4.310431 16 C 5.233347 1.352592 3.588127 3.734155 3.366417 17 C 6.249674 3.613810 3.610366 2.745670 3.616940 18 C 2.534652 6.246192 9.961494 4.363368 5.652134 19 C 6.541049 2.333352 2.343624 4.864355 4.393232 20 C 7.397854 4.108284 2.353729 4.133495 4.589973 21 C 5.940493 3.567375 5.815252 4.190491 1.340726 22 C 1.715831 6.005384 10.144839 5.112173 5.864825 23 C 7.495868 3.587787 1.340759 4.989379 4.891150 24 C 3.982066 7.620325 11.114126 5.148162 6.601344 25 C 7.097667 5.180215 6.301587 4.034749 2.089009 26 C 4.706721 8.722632 12.421264 6.529840 7.782906 27 C 4.968679 8.018003 11.037083 4.833610 6.603329 28 C 6.080662 9.990164 13.519621 7.444801 8.787700 29 C 6.287098 9.378683 12.253718 6.004888 7.758105 30 C 6.760143 10.285561 13.444556 7.220386 8.777494 31 C 8.191328 11.678180 14.705042 8.448485 10.015264 32 H 2.775987 2.366165 6.077434 3.304076 4.076106 33 H 3.336615 3.903133 7.419923 2.567082 2.075251 34 H 3.342223 2.315140 6.389155 3.352262 2.059572 35 H 4.387186 4.973296 6.948207 2.531465 5.200951 36 H 4.788391 3.936026 5.469761 3.112661 5.151825 37 H 3.828300 4.639123 7.093294 3.848388 5.928559 38 H 5.213603 4.583285 6.352346 0.972430 2.490072 39 H 6.456196 4.491549 4.493552 2.327639 3.853140 40 H 6.947714 2.570583 2.608043 5.835958 5.081981 41 H 8.350507 5.191188 2.597343 4.752506 5.397092 42 H 5.818885 3.141905 5.827349 4.846045 2.128172 43 H 2.452803 6.814019 11.103365 6.151801 6.680230 44 H 8.044441 6.182439 6.756235 4.635808 3.129829 45 H 4.440691 8.713888 12.665955 7.041025 8.075900 46 H 4.896854 7.383808 10.108334 3.879286 5.886151 47 H 6.781882 10.856997 14.516498 8.491837 9.724144 48 H 7.108032 9.841846 12.363924 6.144828 8.019361 6 7 8 9 10 6 N 0.000000 7 N 5.129021 0.000000 8 N 6.977141 2.255015 0.000000 9 N 7.611945 10.691161 12.759454 0.000000 10 C 3.201976 2.981101 4.424190 10.330302 0.000000 11 C 2.490946 4.471783 5.864369 10.044569 1.558473 12 C 3.546682 2.429860 3.603266 10.345153 1.548973 13 C 4.651237 3.361601 4.203237 11.777055 1.536042 14 C 3.033931 5.406789 6.926473 10.125678 2.553640 15 C 1.297101 4.929794 6.486136 8.868919 2.546653 16 C 5.508971 4.201818 4.384452 12.882580 2.574597 17 C 5.474484 3.648235 4.515658 12.164840 2.548104 18 C 1.379175 6.025441 7.798643 6.864976 4.409834 19 C 6.841791 5.096675 4.855863 14.181222 3.864405 20 C 6.814021 4.637990 4.973851 13.521288 3.842382 21 C 6.045269 2.199911 1.323255 12.291803 3.534042 22 C 2.313952 6.501570 7.981360 7.766981 4.790948 23 C 7.380001 5.253700 5.112742 14.447235 4.328657 24 C 2.457783 6.735494 8.664400 5.389481 5.513659 25 C 6.439177 1.321935 1.355280 11.795642 4.085110 26 C 3.735900 7.970191 9.814639 4.831751 6.816680 27 C 2.839939 6.457879 8.561044 4.832798 5.543151 28 C 4.873437 8.815722 10.740065 3.509185 7.909197 29 C 4.222627 7.470388 9.603385 3.510193 6.836890 30 C 5.068954 8.593901 10.644711 2.595224 7.918968 31 C 6.470198 9.724232 11.790707 1.159914 9.240241 32 H 3.327768 4.961554 5.978197 10.939357 2.140993 33 H 2.958249 2.719814 4.199150 9.358249 2.164168 34 H 3.984298 3.304814 3.917146 10.987737 2.197610 35 H 2.806544 5.333381 7.110271 9.343274 2.829025 36 H 4.067768 5.511641 6.831399 11.088404 2.771001 37 H 3.275180 6.411635 7.883952 10.193738 3.500352 38 H 3.767569 1.994621 4.085189 9.646144 1.934777 39 H 5.244698 3.546803 4.835294 11.460681 2.712237 40 H 7.577644 5.917992 5.380545 15.024298 4.726120 41 H 7.553488 5.223441 5.578311 13.927774 4.711124 42 H 6.370020 3.227680 2.152443 12.887139 3.924675 43 H 3.356430 7.349620 8.728345 7.731958 5.807196 44 H 7.161450 2.101076 2.150128 11.995287 4.924152 45 H 4.091208 8.427319 10.124782 5.633745 7.124663 46 H 2.469966 5.643669 7.813694 5.650891 4.739714 47 H 5.836455 9.796594 11.661224 3.491260 8.897474 48 H 4.854966 7.554852 9.742581 3.492720 7.149516 11 12 13 14 15 11 C 0.000000 12 C 2.549941 0.000000 13 C 2.526471 2.528580 0.000000 14 C 1.532122 3.910427 3.076905 0.000000 15 C 1.507425 2.898695 3.870184 2.494944 0.000000 16 C 3.168725 3.087757 1.393787 3.843264 4.492097 17 C 3.564629 3.640319 1.394843 3.625407 4.910982 18 C 3.672523 4.406952 5.888903 4.292855 2.217601 19 C 4.448723 4.387879 2.448888 4.865661 5.831432 20 C 4.742363 4.799896 2.438443 4.687409 6.166796 21 C 4.829373 2.528576 3.456587 6.033199 5.411910 22 C 3.915515 4.547893 6.180663 4.770538 2.436392 23 C 5.074959 5.074732 2.792716 5.195324 6.528432 24 C 4.940218 5.517402 7.019234 5.351577 3.585583 25 C 5.612503 3.474740 4.082375 6.531338 6.171446 26 C 6.159919 6.696794 8.324815 6.588347 4.722687 27 C 5.223492 5.703062 7.005950 5.438778 4.124932 28 C 7.353280 7.809560 9.421968 7.673226 5.972353 29 C 6.584799 6.972779 8.274055 6.706555 5.509686 30 C 7.536833 7.930640 9.400862 7.725604 6.302167 31 C 8.917502 9.253981 10.702419 9.039510 7.719339 32 H 1.093463 2.821933 2.633718 2.149961 2.110432 33 H 2.842462 1.091673 3.462320 4.182332 2.623358 34 H 2.745505 1.089022 2.864219 4.224415 3.068068 35 H 2.166977 4.189010 3.543437 1.090508 2.754151 36 H 2.171124 4.245893 2.706156 1.092571 3.447252 37 H 2.163789 4.705909 4.019064 1.092490 2.726342 38 H 3.224120 2.423547 2.714726 3.778775 3.754486 39 H 3.750382 3.881997 2.130009 3.626850 4.936073 40 H 5.162584 5.067621 3.424279 5.647968 6.474652 41 H 5.622764 5.708444 3.422489 5.388414 7.022203 42 H 4.986828 2.864358 3.752628 6.272157 5.565760 43 H 4.950493 5.418705 7.180181 5.813898 3.496079 44 H 6.467928 4.457835 4.880317 7.254785 7.021565 45 H 6.339220 6.915342 8.606173 6.862643 4.846665 46 H 4.579049 5.055851 6.144217 4.722314 3.723682 47 H 8.289214 8.735592 10.413586 8.629858 6.866447 48 H 7.051473 7.372262 8.509558 7.060211 6.142647 16 17 18 19 20 16 C 0.000000 17 C 2.369862 0.000000 18 C 6.629384 6.795424 0.000000 19 C 1.383818 2.782918 7.991059 0.000000 20 C 2.755977 1.390648 8.134181 2.424454 0.000000 21 C 3.507984 4.151568 6.834154 4.228889 4.784854 22 C 6.654124 7.279166 1.367494 8.009249 8.549004 23 C 2.365008 2.384214 8.634195 1.386016 1.385004 24 C 7.898762 7.768135 1.475721 9.252366 9.141002 25 C 4.679556 4.177447 7.309480 5.291675 4.839949 26 C 9.122511 9.132698 2.510189 10.487866 10.499982 27 C 8.070808 7.526637 2.483632 9.377457 8.904889 28 C 10.311195 10.120951 3.780592 11.669309 11.501166 29 C 9.389197 8.691862 3.763281 10.677674 10.058519 30 C 10.432169 9.925645 4.269789 11.757092 11.303040 31 C 11.779696 11.144897 5.705075 13.089628 12.511857 32 H 2.752770 3.847304 4.310282 3.981567 4.817348 33 H 4.137927 4.472984 3.614632 5.461392 5.725134 34 H 2.924244 4.162399 4.691410 4.204156 5.160461 35 H 4.569260 3.833145 4.108140 5.591272 4.990439 36 H 3.383040 3.002063 5.356000 4.169335 3.852273 37 H 4.562709 4.628187 4.322151 5.530428 5.582480 38 H 3.997412 2.875424 4.911221 5.045926 4.189454 39 H 3.350401 1.082992 6.585429 3.865870 2.145729 40 H 2.151644 3.865295 8.646349 1.082431 3.409717 41 H 3.839011 2.163338 8.900778 3.399597 1.083108 42 H 3.409096 4.637362 7.084297 4.057319 5.151385 43 H 7.571183 8.316294 2.212155 8.916005 9.573227 44 H 5.563947 4.716452 8.036556 6.059238 5.270112 45 H 9.261045 9.534190 2.740502 10.626938 10.874262 46 H 7.293160 6.555323 2.672243 8.557673 7.925244 47 H 11.250965 11.156208 4.655192 12.616724 12.534141 48 H 9.714207 8.762342 4.630501 10.948861 10.096725 21 22 23 24 25 21 C 0.000000 22 C 6.883356 0.000000 23 C 4.795370 8.842653 0.000000 24 C 7.836785 2.538257 9.782033 0.000000 25 C 2.090755 7.714366 5.337983 8.012180 0.000000 26 C 8.961429 3.032418 11.089385 1.400417 9.214221 27 C 7.905506 3.763506 9.719318 1.400183 7.719021 28 C 9.990961 4.412565 12.187467 2.421621 10.032109 29 C 9.052293 4.946637 10.949384 2.421777 8.673028 30 C 10.032944 5.208725 12.125528 2.794259 9.787726 31 C 11.264435 6.620085 13.397095 4.229568 10.867618 32 H 4.832509 4.221670 4.844391 5.693811 5.970267 33 H 3.239584 3.839591 6.111423 4.610199 3.884138 34 H 2.644921 4.512679 5.149167 5.949008 4.135941 35 H 6.342751 4.879092 5.738501 4.915784 6.513132 36 H 6.021243 5.791969 4.339860 6.411855 6.495550 37 H 6.910877 4.657816 5.956648 5.393426 7.552068 38 H 3.706624 5.655419 5.089214 5.585261 3.187214 39 H 4.602825 7.259591 3.369519 7.387521 4.191854 40 H 4.716989 8.514567 2.161237 9.972135 6.019896 41 H 5.591325 9.418877 2.144029 9.810616 5.316724 42 H 1.080332 6.929466 4.877551 8.206244 3.150135 43 H 7.622038 1.079865 9.812746 2.943006 8.518718 44 H 3.134927 8.552487 5.900812 8.603486 1.080375 45 H 9.177337 2.745435 11.343473 2.162034 9.654917 46 H 7.216671 4.024733 8.804454 2.146260 6.911324 47 H 10.890870 5.076157 13.183317 3.404417 10.994272 48 H 9.320040 5.884938 11.090388 3.404826 8.702704 26 27 28 29 30 26 C 0.000000 27 C 2.413521 0.000000 28 C 1.385538 2.788357 0.000000 29 C 2.788437 1.385954 2.425861 0.000000 30 C 2.408195 2.408068 1.399813 1.399260 0.000000 31 C 3.720111 3.720700 2.453972 2.454436 1.435310 32 H 6.804566 6.147527 8.074030 7.525980 8.390386 33 H 5.750509 4.819468 6.824001 6.057317 6.956343 34 H 7.014951 6.353808 8.221620 7.663403 8.508068 35 H 6.210394 4.757308 7.161042 5.937776 7.044974 36 H 7.669430 6.418988 8.737620 7.657354 8.733689 37 H 6.493869 5.652217 7.607731 6.898903 7.785739 38 H 6.944385 5.172930 7.784920 6.248296 7.483742 39 H 8.780511 6.968126 9.661047 8.040728 9.333498 40 H 11.149668 10.204754 12.379829 11.532205 12.556254 41 H 11.192351 9.447205 12.120844 10.522274 11.817413 42 H 9.262581 8.441167 10.374463 9.645717 10.549293 43 H 2.930331 4.299642 4.259041 5.300542 5.284011 44 H 9.809149 8.159919 10.519714 8.994747 10.148514 45 H 1.084309 3.401955 2.131901 3.872581 3.385210 46 H 3.391998 1.083491 3.871790 2.146506 3.393734 47 H 2.146993 3.872315 1.083976 3.407713 2.157251 48 H 3.872497 2.147791 3.407687 1.084069 2.156498 31 32 33 34 35 31 C 0.000000 32 H 9.797060 0.000000 33 H 8.270399 3.313868 0.000000 34 H 9.872202 2.594582 1.778485 0.000000 35 H 8.294263 3.058500 4.278986 4.728771 0.000000 36 H 10.021147 2.493459 4.742675 4.532180 1.775993 37 H 9.104615 2.475105 4.897064 4.856507 1.774479 38 H 8.650288 4.034838 2.569870 3.478673 3.478537 39 H 10.483829 4.301812 4.508719 4.619028 3.515109 40 H 13.915478 4.512972 6.141442 4.679211 6.468096 41 H 12.962717 5.792601 6.572649 6.160704 5.545059 42 H 11.829117 4.755579 3.633057 2.541061 6.741300 43 H 6.624123 5.157242 4.670463 5.287069 5.937176 44 H 11.133138 6.907384 4.774256 5.187582 7.120429 45 H 4.583813 6.829817 6.006521 7.068396 6.643687 46 H 4.598100 5.586441 4.274379 5.819049 3.953854 47 H 2.675279 8.948626 7.739052 9.079894 8.161741 48 H 2.675748 8.057575 6.507909 8.166737 6.182302 36 37 38 39 40 36 H 0.000000 37 H 1.772512 0.000000 38 H 3.977479 4.814026 0.000000 39 H 3.142938 4.683978 2.397622 0.000000 40 H 4.979355 6.186278 6.022945 4.948223 0.000000 41 H 4.514684 6.281761 4.737169 2.494649 4.297678 42 H 6.247600 7.042897 4.523505 5.259583 4.313630 43 H 6.830756 5.624589 6.643933 8.317601 9.353935 44 H 7.182993 8.308376 3.711237 4.567101 6.818221 45 H 7.950683 6.657756 7.497114 9.292568 11.201021 46 H 5.625456 5.095470 4.214360 5.940888 9.437233 47 H 9.706394 8.494635 8.831299 10.722056 13.290033 48 H 7.926589 7.345569 6.303301 8.005832 11.860644 41 42 43 44 45 41 H 0.000000 42 H 6.048365 0.000000 43 H 10.462124 7.600101 0.000000 44 H 5.547737 4.165952 9.359830 0.000000 45 H 11.636130 9.356459 2.295946 10.331493 0.000000 46 H 8.423688 7.821511 4.765601 7.322345 4.294495 47 H 13.174057 11.227792 4.716288 11.492007 2.455373 48 H 10.457703 10.007150 6.316537 8.901229 4.956610 46 47 48 46 H 0.000000 47 H 4.955752 0.000000 48 H 2.478920 4.302524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833237 0.0627553 0.0596971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2359116252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.1937856139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000024 -0.000012 Rot= 1.000000 0.000015 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438197 A.U. after 6 cycles NFock= 6 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 -0.000004545 -0.000006344 -0.000012939 2 9 0.000002024 -0.000002517 0.000000231 3 9 -0.000008384 0.000000905 -0.000001659 4 8 -0.000003531 0.000005941 -0.000004508 5 7 0.000007571 0.000013303 0.000030222 6 7 0.000002132 -0.000009305 0.000006914 7 7 -0.000004812 -0.000005720 -0.000008490 8 7 0.000014681 -0.000003739 0.000003898 9 7 -0.000012953 -0.000012608 0.000001324 10 6 -0.000002905 -0.000008567 0.000010402 11 6 0.000001789 0.000008694 -0.000004858 12 6 -0.000004199 -0.000004640 -0.000009637 13 6 -0.000002263 0.000001969 -0.000009908 14 6 -0.000001936 0.000000974 -0.000005556 15 6 0.000004126 0.000003728 0.000008128 16 6 0.000009627 0.000000797 0.000007904 17 6 0.000004365 0.000004886 0.000003577 18 6 -0.000003523 0.000000922 -0.000004612 19 6 -0.000011558 0.000000122 -0.000009791 20 6 -0.000006600 -0.000000177 0.000001655 21 6 -0.000010037 -0.000020178 -0.000015122 22 6 0.000004260 -0.000000351 0.000001676 23 6 0.000015579 0.000003503 0.000005637 24 6 0.000004402 -0.000002592 -0.000002607 25 6 -0.000003176 0.000006046 0.000010261 26 6 0.000001901 0.000002979 -0.000009738 27 6 -0.000002037 0.000004113 0.000000694 28 6 -0.000013184 -0.000003087 -0.000005299 29 6 0.000003164 -0.000004447 0.000008593 30 6 -0.000001169 -0.000007928 -0.000004291 31 6 0.000017786 0.000027683 -0.000001526 32 1 0.000001461 -0.000006822 0.000002617 33 1 0.000001988 -0.000001831 -0.000001324 34 1 -0.000001650 -0.000000227 0.000002681 35 1 -0.000001638 0.000001677 0.000000578 36 1 -0.000002569 0.000001154 -0.000003857 37 1 0.000000592 -0.000000397 -0.000005845 38 1 0.000004579 0.000004554 0.000001047 39 1 -0.000000013 0.000002492 0.000001494 40 1 0.000002732 -0.000001282 0.000000806 41 1 -0.000000546 0.000004152 0.000001838 42 1 -0.000002119 0.000003793 0.000006951 43 1 0.000002102 -0.000002149 -0.000003159 44 1 -0.000001696 0.000002961 0.000006634 45 1 -0.000000297 -0.000005595 0.000002746 46 1 -0.000001761 0.000000951 -0.000001349 47 1 0.000002427 -0.000001753 -0.000000913 48 1 -0.000000187 0.000003958 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030222 RMS 0.000006887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019198 RMS 0.000003441 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= -1.19D-08 DEPred=-1.89D-08 R= 6.29D-01 Trust test= 6.29D-01 RLast= 2.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00319 0.00512 0.00592 0.00717 Eigenvalues --- 0.00761 0.00956 0.01280 0.01494 0.01632 Eigenvalues --- 0.01734 0.01790 0.01829 0.02020 0.02097 Eigenvalues --- 0.02100 0.02152 0.02159 0.02180 0.02189 Eigenvalues --- 0.02193 0.02206 0.02214 0.02218 0.02220 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02420 0.02482 0.02501 0.02598 0.02756 Eigenvalues --- 0.03796 0.04127 0.04917 0.05110 0.05461 Eigenvalues --- 0.05616 0.05686 0.05846 0.05976 0.06567 Eigenvalues --- 0.07279 0.07883 0.08350 0.09284 0.12748 Eigenvalues --- 0.14739 0.15737 0.15931 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16037 0.16081 0.16141 0.16359 0.17132 Eigenvalues --- 0.17616 0.19219 0.20952 0.21997 0.22324 Eigenvalues --- 0.22792 0.23377 0.23625 0.23865 0.24130 Eigenvalues --- 0.24280 0.24650 0.24869 0.24967 0.25005 Eigenvalues --- 0.25098 0.25214 0.25845 0.25945 0.26942 Eigenvalues --- 0.27519 0.28938 0.29225 0.29741 0.30486 Eigenvalues --- 0.31435 0.32770 0.33127 0.33919 0.34510 Eigenvalues --- 0.34542 0.34617 0.34655 0.34949 0.35116 Eigenvalues --- 0.35488 0.35489 0.35505 0.35593 0.35651 Eigenvalues --- 0.35719 0.35760 0.35982 0.36046 0.36068 Eigenvalues --- 0.36677 0.39515 0.40521 0.41963 0.42605 Eigenvalues --- 0.43079 0.43727 0.45210 0.46106 0.46444 Eigenvalues --- 0.46713 0.46826 0.47600 0.47665 0.47816 Eigenvalues --- 0.48385 0.48912 0.49228 0.49688 0.52672 Eigenvalues --- 0.53150 0.53785 0.55235 0.56743 0.61242 Eigenvalues --- 0.62446 0.65677 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.32482050D-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: 1.37087 -0.39937 0.02850 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025116 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 3.29843 -0.00001 0.00002 -0.00001 0.00001 3.29844 R2 3.24245 0.00000 -0.00001 0.00000 -0.00000 3.24245 R3 2.55603 0.00000 0.00001 0.00000 0.00001 2.55604 R4 2.53367 0.00001 0.00000 0.00001 0.00001 2.53368 R5 2.65759 0.00001 -0.00001 0.00001 0.00000 2.65759 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55746 0.00001 -0.00001 0.00000 -0.00000 2.55746 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00001 -0.00000 -0.00001 -0.00001 2.45116 R11 2.60626 -0.00001 0.00001 -0.00000 0.00001 2.60627 R12 2.49809 0.00000 -0.00000 0.00000 -0.00000 2.49809 R13 2.50059 -0.00000 0.00000 -0.00001 -0.00000 2.50059 R14 2.56111 -0.00001 0.00001 -0.00001 0.00000 2.56111 R15 2.19192 -0.00002 0.00000 -0.00001 -0.00000 2.19191 R16 2.94509 0.00000 0.00000 -0.00000 -0.00000 2.94509 R17 2.92713 -0.00001 -0.00000 -0.00001 -0.00001 2.92712 R18 2.90270 -0.00001 0.00000 -0.00001 -0.00001 2.90268 R19 2.89529 0.00000 -0.00001 0.00000 -0.00000 2.89529 R20 2.84862 0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 R22 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05795 0.00000 -0.00000 0.00000 0.00000 2.05795 R24 2.63388 -0.00000 -0.00001 -0.00001 -0.00002 2.63385 R25 2.63587 -0.00001 0.00001 -0.00000 0.00001 2.63588 R26 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R27 2.06466 0.00000 0.00000 0.00000 0.00001 2.06466 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61504 0.00001 0.00001 0.00001 0.00002 2.61505 R30 2.62794 0.00000 -0.00001 0.00000 -0.00001 2.62794 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 R32 2.58419 -0.00000 -0.00001 -0.00000 -0.00001 2.58418 R33 2.78871 -0.00000 -0.00001 -0.00000 -0.00001 2.78870 R34 2.61919 -0.00001 -0.00001 -0.00001 -0.00002 2.61917 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61728 -0.00000 0.00001 0.00000 0.00001 2.61728 R37 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R38 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64641 -0.00001 -0.00000 -0.00001 -0.00001 2.64640 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00001 2.64596 R42 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61829 -0.00001 0.00001 -0.00001 0.00000 2.61829 R44 2.04905 0.00001 0.00000 0.00001 0.00001 2.04906 R45 2.61907 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04750 0.00000 0.00000 0.00000 0.00001 2.04751 R47 2.64526 -0.00000 -0.00001 -0.00000 -0.00001 2.64525 R48 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R49 2.64422 -0.00000 0.00000 -0.00000 -0.00000 2.64422 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71234 0.00001 0.00000 0.00001 0.00001 2.71236 A1 1.56167 0.00000 -0.00000 -0.00000 -0.00000 1.56166 A2 1.87527 0.00001 0.00001 0.00003 0.00004 1.87531 A3 2.09742 -0.00001 -0.00001 -0.00002 -0.00003 2.09739 A4 1.91088 -0.00000 0.00001 -0.00001 0.00000 1.91089 A5 2.26795 0.00001 0.00001 0.00001 0.00002 2.26797 A6 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79195 A8 1.79100 0.00001 0.00000 -0.00001 -0.00000 1.79100 A9 1.87548 -0.00000 -0.00000 0.00001 0.00001 1.87549 A10 1.90165 -0.00000 0.00000 0.00001 0.00002 1.90167 A11 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A12 1.92488 0.00001 -0.00001 0.00001 0.00000 1.92488 A13 1.91038 -0.00000 -0.00001 -0.00001 -0.00001 1.91037 A14 1.92153 -0.00001 0.00001 -0.00004 -0.00003 1.92150 A15 1.94483 -0.00001 0.00000 -0.00002 -0.00002 1.94481 A16 1.96032 0.00000 -0.00001 0.00001 0.00000 1.96033 A17 1.85613 0.00000 -0.00000 0.00002 0.00001 1.85614 A18 1.92567 0.00000 -0.00000 0.00002 0.00001 1.92568 A19 1.89875 -0.00000 0.00000 -0.00001 -0.00001 1.89875 A20 1.87452 -0.00000 0.00001 -0.00002 -0.00001 1.87451 A21 1.93229 -0.00001 0.00001 -0.00001 -0.00000 1.93229 A22 1.89700 0.00000 -0.00001 0.00000 -0.00001 1.89699 A23 1.87814 0.00000 0.00000 -0.00001 -0.00001 1.87813 A24 1.89975 0.00000 0.00000 0.00000 0.00001 1.89976 A25 1.94851 0.00000 -0.00000 0.00000 0.00000 1.94851 A26 1.90739 0.00000 -0.00000 0.00001 0.00000 1.90739 A27 2.14520 -0.00001 0.00001 -0.00003 -0.00002 2.14519 A28 2.10664 0.00001 -0.00001 0.00002 0.00001 2.10666 A29 2.03133 0.00000 -0.00001 0.00001 0.00000 2.03133 A30 1.92506 -0.00000 0.00000 -0.00001 -0.00000 1.92505 A31 1.92866 0.00000 0.00001 0.00000 0.00001 1.92866 A32 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A33 1.90038 0.00000 -0.00000 -0.00000 -0.00001 1.90038 A34 1.89810 -0.00000 -0.00001 -0.00001 -0.00001 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89238 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 -0.00001 -0.00000 -0.00001 2.11354 A38 2.18385 0.00000 0.00001 0.00000 0.00001 2.18386 A39 2.08226 0.00000 -0.00000 -0.00001 -0.00001 2.08225 A40 2.04220 0.00000 -0.00001 0.00001 0.00000 2.04221 A41 2.15871 -0.00000 0.00001 -0.00000 0.00001 2.15871 A42 2.13256 -0.00000 0.00000 -0.00001 -0.00001 2.13255 A43 2.05953 0.00000 0.00000 0.00000 0.00001 2.05954 A44 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A45 2.00364 -0.00000 0.00000 -0.00000 -0.00000 2.00364 A46 2.07340 -0.00000 0.00000 -0.00000 0.00000 2.07340 A47 2.20606 0.00000 -0.00000 0.00000 -0.00000 2.20606 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00001 2.04665 A49 2.11186 -0.00000 -0.00000 -0.00001 -0.00001 2.11184 A50 2.12467 0.00000 0.00001 0.00002 0.00002 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12019 0.00000 -0.00000 0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00001 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-0.00000 0.00001 0.00001 -3.13861 D115 3.14031 -0.00000 0.00000 -0.00001 -0.00000 3.14031 D116 0.00062 0.00000 -0.00000 0.00001 0.00001 0.00063 D117 -0.00127 -0.00000 0.00001 -0.00002 -0.00001 -0.00128 D118 -3.13996 -0.00000 0.00002 -0.00003 -0.00001 -3.13997 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00508 -0.00000 0.00001 -0.00001 -0.00000 -0.00508 D121 0.00330 0.00000 -0.00001 0.00002 0.00001 0.00331 D122 -3.14119 0.00000 -0.00002 0.00003 0.00001 -3.14118 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00001 -3.14018 D124 -0.00148 0.00000 -0.00001 0.00001 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001111 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-1.161931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760977 -1.705541 2.595611 2 9 0 -3.550051 -0.989966 1.769025 3 9 0 -6.992367 -0.955310 -1.396401 4 8 0 -0.814905 0.233885 -1.268150 5 7 0 -2.115419 2.018425 0.700157 6 7 0 1.554656 -1.054217 0.250316 7 7 0 -1.846763 2.725218 -0.422261 8 7 0 -3.654625 3.572140 0.626289 9 7 0 8.629595 0.996055 -1.668915 10 6 0 -1.513409 -0.223416 -0.136447 11 6 0 -0.879308 -1.582729 0.286661 12 6 0 -1.363468 0.816554 1.001656 13 6 0 -2.998616 -0.432760 -0.467712 14 6 0 -0.818231 -2.562236 -0.889872 15 6 0 0.488347 -1.411110 0.896901 16 6 0 -3.943261 -0.800795 0.488743 17 6 0 -3.470716 -0.251839 -1.767708 18 6 0 2.657440 -0.985891 1.075746 19 6 0 -5.286600 -0.982475 0.210523 20 6 0 -4.810068 -0.423810 -2.100056 21 6 0 -3.199104 2.529470 1.301821 22 6 0 2.415449 -1.303173 2.383722 23 6 0 -5.695982 -0.786195 -1.099017 24 6 0 3.952198 -0.574283 0.499624 25 6 0 -2.796740 3.644482 -0.420414 26 6 0 5.150457 -0.724761 1.208627 27 6 0 3.987825 -0.018049 -0.784837 28 6 0 6.355351 -0.320534 0.656765 29 6 0 5.187443 0.387666 -1.348030 30 6 0 6.376879 0.238950 -0.626191 31 6 0 7.622707 0.657457 -1.203167 32 1 0 -1.531866 -1.999749 1.058627 33 1 0 -0.308781 1.079767 1.102187 34 1 0 -1.729407 0.428470 1.951103 35 1 0 -0.158153 -2.177904 -1.668198 36 1 0 -1.813786 -2.713921 -1.313640 37 1 0 -0.436405 -3.528072 -0.550893 38 1 0 -1.009925 1.181312 -1.367998 39 1 0 -2.757136 0.024948 -2.533907 40 1 0 -5.983889 -1.264843 0.988797 41 1 0 -5.164121 -0.280951 -3.113643 42 1 0 -3.607556 2.119801 2.214212 43 1 0 3.100140 -1.310193 3.218742 44 1 0 -2.865342 4.390927 -1.198439 45 1 0 5.151401 -1.172157 2.196338 46 1 0 3.061172 0.093902 -1.335054 47 1 0 7.278713 -0.441761 1.211484 48 1 0 5.206849 0.820032 -2.341955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447499 0.000000 3 F 8.752905 4.676608 0.000000 4 O 4.601459 4.266528 6.292191 0.000000 5 N 5.072901 3.500152 6.084675 2.958066 0.000000 6 N 2.560187 5.326222 8.704772 3.095120 4.807592 7 N 5.961500 4.637404 6.400974 2.826128 1.353350 8 N 7.157492 4.704210 5.977424 4.774605 2.188297 9 N 9.348794 12.810444 15.745722 9.483675 11.050478 10 C 3.851450 2.892461 5.669403 1.406337 2.467422 11 C 2.834937 3.111533 6.371486 2.392001 3.829785 12 C 3.662639 2.938284 6.369825 2.406750 1.449422 13 C 5.013827 2.370137 4.133469 2.419444 2.855217 14 C 3.921277 4.123663 6.399901 2.821595 5.019297 15 C 1.745460 4.152905 7.837606 3.015282 4.310454 16 C 5.233288 1.352598 3.588132 3.734146 3.366556 17 C 6.249722 3.613808 3.610369 2.745691 3.616806 18 C 2.534651 6.246086 9.961487 4.363357 5.652182 19 C 6.540998 2.333364 2.343626 4.864367 4.393351 20 C 7.397883 4.108280 2.353731 4.133517 4.589863 21 C 5.940661 3.567615 5.814889 4.190330 1.340724 22 C 1.715831 6.005259 10.144819 5.112134 5.864825 23 C 7.495852 3.587786 1.340764 4.989397 4.891151 24 C 3.982060 7.620230 11.114117 5.148148 6.601388 25 C 7.097641 5.180659 6.301898 4.034662 2.089005 26 C 4.706718 8.722570 12.421252 6.529853 7.783095 27 C 4.968662 8.017880 11.037078 4.833558 6.603183 28 C 6.080656 9.990107 13.519615 7.444814 8.787864 29 C 6.287083 9.378576 12.253721 6.004848 7.757978 30 C 6.760134 10.285486 13.444561 7.220381 8.777520 31 C 8.191325 11.678118 14.705058 8.448487 10.015286 32 H 2.775969 2.365882 6.077425 3.304096 4.076120 33 H 3.336561 3.903114 7.419892 2.567134 2.075246 34 H 3.342366 2.315136 6.389004 3.352278 2.059569 35 H 4.387254 4.972994 6.948027 2.531420 5.200882 36 H 4.788369 3.935665 5.469668 3.112779 5.151840 37 H 3.828293 4.638835 7.093280 3.848382 5.928561 38 H 5.213464 4.583405 6.352603 0.972430 2.490008 39 H 6.456289 4.491546 4.493551 2.327672 3.852911 40 H 6.947610 2.570581 2.608066 5.835957 5.082148 41 H 8.350558 5.191182 2.597337 4.752534 5.396924 42 H 5.819175 3.141998 5.826643 4.845867 2.128172 43 H 2.452810 6.813902 11.103341 6.151744 6.680196 44 H 8.044373 6.182934 6.756757 4.635747 3.129827 45 H 4.440691 8.713842 12.665934 7.041053 8.076201 46 H 4.896838 7.383654 10.108326 3.879181 5.885827 47 H 6.781875 10.856956 14.516491 8.491863 9.724386 48 H 7.108013 9.841724 12.363930 6.144766 8.019114 6 7 8 9 10 6 N 0.000000 7 N 5.128951 0.000000 8 N 6.977187 2.255017 0.000000 9 N 7.611953 10.691034 12.759554 0.000000 10 C 3.202006 2.981150 4.424118 10.330348 0.000000 11 C 2.490949 4.471794 5.864333 10.044583 1.558472 12 C 3.546794 2.429837 3.603270 10.345312 1.548967 13 C 4.651243 3.361794 4.203143 11.777083 1.536034 14 C 3.033932 5.406820 6.926358 10.125698 2.553625 15 C 1.297097 4.929720 6.486157 8.868922 2.546656 16 C 5.508916 4.202142 4.384608 12.882580 2.574570 17 C 5.474541 3.648331 4.515292 12.164889 2.548111 18 C 1.379180 6.025296 7.798706 6.864977 4.409848 19 C 6.841748 5.097047 4.855999 14.181233 3.864393 20 C 6.814058 4.638163 4.973492 13.521333 3.842380 21 C 6.045388 2.199910 1.323254 12.292060 3.533916 22 C 2.313951 6.501379 7.981419 7.766977 4.790935 23 C 7.379993 5.254000 5.112623 14.447261 4.328647 24 C 2.457783 6.735319 8.664446 5.389486 5.513670 25 C 6.439123 1.321933 1.355281 11.795510 4.085121 26 C 3.735865 7.970147 9.814884 4.831755 6.816721 27 C 2.839982 6.457507 8.560828 4.832807 5.543118 28 C 4.873414 8.815643 10.740272 3.509185 7.909235 29 C 4.222662 7.470022 9.603175 3.510202 6.836868 30 C 5.068963 8.593684 10.644714 2.595228 7.918982 31 C 6.470215 9.724006 11.790695 1.159911 9.240262 32 H 3.327764 4.961603 5.978208 10.939361 2.141006 33 H 2.958373 2.719713 4.199175 9.358449 2.164169 34 H 3.984484 3.304796 3.917174 10.987976 2.197607 35 H 2.806615 5.333326 7.110063 9.343369 2.828958 36 H 4.067797 5.511794 6.831294 11.088478 2.771033 37 H 3.275091 6.411653 7.883889 10.193629 3.500351 38 H 3.767440 1.994583 4.085056 9.645994 1.934806 39 H 5.244811 3.546729 4.834759 11.460755 2.712260 40 H 7.577558 5.918403 5.380827 15.024281 4.726092 41 H 7.553551 5.223549 5.577812 13.927835 4.711126 42 H 6.370222 3.227679 2.152441 12.887566 3.924503 43 H 3.356427 7.349373 8.728392 7.731936 5.807169 44 H 7.161346 2.101082 2.150119 11.995003 4.924196 45 H 4.091147 8.427388 10.125190 5.633752 7.124723 46 H 2.470054 5.643123 7.813253 5.650900 4.739635 47 H 5.836418 9.796590 11.661549 3.491259 8.897528 48 H 4.855017 7.554362 9.742191 3.492729 7.149469 11 12 13 14 15 11 C 0.000000 12 C 2.549938 0.000000 13 C 2.526454 2.528544 0.000000 14 C 1.532121 3.910419 3.076843 0.000000 15 C 1.507424 2.898738 3.870174 2.494954 0.000000 16 C 3.168606 3.087754 1.393776 3.843054 4.492018 17 C 3.564701 3.640238 1.394848 3.625494 4.911032 18 C 3.672528 4.407040 5.888904 4.292879 2.217603 19 C 4.448632 4.387865 2.448890 4.865474 5.831369 20 C 4.742403 4.799809 2.438439 4.687449 6.166825 21 C 4.829304 2.528585 3.456335 6.033038 5.411971 22 C 3.915513 4.547919 6.180647 4.770571 2.436393 23 C 5.074930 5.074673 2.792713 5.195240 6.528410 24 C 4.940220 5.517497 7.019229 5.351603 3.585579 25 C 5.612507 3.474727 4.082511 6.531327 6.171397 26 C 6.159887 6.696993 8.324829 6.588267 4.722660 27 C 5.223535 5.703022 7.005920 5.438943 4.124950 28 C 7.353258 7.809743 9.421981 7.673174 5.972332 29 C 6.584841 6.972761 8.274032 6.706709 5.509701 30 C 7.536847 7.930731 9.400863 7.725658 6.302168 31 C 8.917526 9.254074 10.702428 9.039580 7.719348 32 H 1.093467 2.821908 2.633728 2.149957 2.110429 33 H 2.842440 1.091674 3.462302 4.182347 2.623362 34 H 2.745534 1.089023 2.864136 4.224417 3.068197 35 H 2.166973 4.188995 3.543292 1.090507 2.754210 36 H 2.171131 4.245896 2.706125 1.092573 3.447263 37 H 2.163798 4.705914 4.019054 1.092492 2.726317 38 H 3.224108 2.423489 2.714891 3.778823 3.754363 39 H 3.750528 3.881901 2.130016 3.627082 4.936180 40 H 5.162441 5.067610 3.424272 5.647712 6.474541 41 H 5.622839 5.708342 3.422486 5.388523 7.022259 42 H 4.986734 2.864381 3.752212 6.271933 5.565885 43 H 4.950494 5.418701 7.180157 5.813945 3.496082 44 H 6.467953 4.457823 4.880541 7.254816 7.021490 45 H 6.339155 6.915616 8.606198 6.862472 4.846617 46 H 4.579130 5.055678 6.144158 4.722608 3.723723 47 H 8.289174 8.735827 10.413610 8.629752 6.866416 48 H 7.051538 7.372165 8.509520 7.060444 6.142674 16 17 18 19 20 16 C 0.000000 17 C 2.369858 0.000000 18 C 6.629335 6.795466 0.000000 19 C 1.383826 2.782924 7.991020 0.000000 20 C 2.755967 1.390645 8.134208 2.424452 0.000000 21 C 3.507924 4.151080 6.834323 4.228751 4.784332 22 C 6.654061 7.279191 1.367490 8.009195 8.549015 23 C 2.365001 2.384218 8.634184 1.386007 1.385007 24 C 7.898715 7.768167 1.475716 9.252329 9.141023 25 C 4.679911 4.177411 7.309373 5.292090 4.840009 26 C 9.122485 9.132736 2.510176 10.487841 10.500002 27 C 8.070739 7.526655 2.483629 9.377411 8.904908 28 C 10.311173 10.120987 3.780580 11.669290 11.501188 29 C 9.389138 8.691882 3.763278 10.677638 10.058542 30 C 10.432135 9.925677 4.269784 11.757071 11.303067 31 C 11.779671 11.144934 5.705077 13.089618 12.511892 32 H 2.752650 3.847402 4.310277 3.981477 4.817414 33 H 4.137907 4.472953 3.614707 5.461373 5.725093 34 H 2.924164 4.162275 4.691598 4.204046 5.160304 35 H 4.569011 3.833106 4.108247 5.591030 4.990357 36 H 3.382795 3.002240 5.356036 4.169103 3.852372 37 H 4.562556 4.628325 4.322097 5.530299 5.582587 38 H 3.997586 2.875619 4.911030 5.046153 4.189680 39 H 3.350396 1.082990 6.585517 3.865874 2.145726 40 H 2.151641 3.865299 8.646268 1.082430 3.409722 41 H 3.839001 2.163333 8.900828 3.399591 1.083107 42 H 3.408786 4.636711 7.084604 4.056856 5.150621 43 H 7.571121 8.316306 2.212145 8.915952 9.573228 44 H 5.564393 4.716547 8.036368 6.059795 5.270347 45 H 9.261029 9.534230 2.740485 10.626914 10.874276 46 H 7.293065 6.555325 2.672249 8.557611 7.925256 47 H 11.250953 11.156248 4.655176 12.616711 12.534163 48 H 9.714136 8.762351 4.630500 10.948820 10.096746 21 22 23 24 25 21 C 0.000000 22 C 6.883522 0.000000 23 C 4.795004 8.842628 0.000000 24 C 7.836959 2.538249 9.782022 0.000000 25 C 2.090751 7.714233 5.338259 8.012029 0.000000 26 C 8.961801 3.032438 11.089376 1.400413 9.214229 27 C 7.905438 3.763466 9.719305 1.400180 7.718631 28 C 9.991307 4.412571 12.187462 2.421616 10.032071 29 C 9.052248 4.946601 10.949379 2.421776 8.672629 30 C 10.033103 5.208709 12.125530 2.794259 9.787507 31 C 11.264590 6.620074 13.397106 4.229576 10.867378 32 H 4.832459 4.221657 4.844379 5.693803 5.970328 33 H 3.239670 3.839553 6.111387 4.610304 3.884072 34 H 2.644953 4.512825 5.149015 5.949197 4.135943 35 H 6.342536 4.879206 5.738324 4.915897 6.513009 36 H 6.021038 5.791988 4.339774 6.411907 6.495640 37 H 6.910779 4.657812 5.956633 5.393357 7.552069 38 H 3.706477 5.655198 5.089457 5.585050 3.187136 39 H 4.602257 7.259657 3.369522 7.387595 4.191593 40 H 4.716973 8.514469 2.161241 9.972061 6.020405 41 H 5.590714 9.418910 2.144030 9.810659 5.316673 42 H 1.080333 6.929797 4.876867 8.206570 3.150131 43 H 7.622209 1.079865 9.812716 2.942987 8.518536 44 H 3.134919 8.552276 5.901271 8.603231 1.080375 45 H 9.177861 2.745489 11.343458 2.162031 9.655068 46 H 7.216381 4.024684 8.804433 2.146262 6.910739 47 H 10.891328 5.076171 13.183314 3.404410 10.994327 48 H 9.319835 5.884891 11.090383 3.404825 8.702142 26 27 28 29 30 26 C 0.000000 27 C 2.413515 0.000000 28 C 1.385539 2.788349 0.000000 29 C 2.788433 1.385956 2.425853 0.000000 30 C 2.408196 2.408069 1.399808 1.399260 0.000000 31 C 3.720120 3.720708 2.453977 2.454442 1.435317 32 H 6.804523 6.147559 8.073998 7.526012 8.390389 33 H 5.750734 4.819428 6.824214 6.057313 6.956459 34 H 7.015251 6.353857 8.221899 7.663469 8.508246 35 H 6.210403 4.757567 7.161076 5.938018 7.045113 36 H 7.669372 6.419194 8.737596 7.657560 8.733786 37 H 6.493651 5.652328 7.607542 6.898993 7.785690 38 H 6.944237 5.172625 7.784760 6.248010 7.483528 39 H 8.780585 6.968185 9.661116 8.040784 9.333564 40 H 11.149605 10.204674 12.379774 11.532138 12.556201 41 H 11.192387 9.447253 12.120882 10.522325 11.817462 42 H 9.263128 8.441240 10.374989 9.645821 10.549618 43 H 2.930374 4.299565 4.259054 5.300468 5.283973 44 H 9.809041 8.159415 10.519545 8.994210 10.148155 45 H 1.084313 3.401951 2.131910 3.872582 3.385216 46 H 3.391996 1.083494 3.871785 2.146507 3.393736 47 H 2.146991 3.872308 1.083977 3.407707 2.157248 48 H 3.872493 2.147793 3.407679 1.084068 2.156496 31 32 33 34 35 31 C 0.000000 32 H 9.797074 0.000000 33 H 8.270520 3.313798 0.000000 34 H 9.872380 2.594568 1.778490 0.000000 35 H 8.294414 3.058497 4.279036 4.728781 0.000000 36 H 10.021266 2.493426 4.742713 4.532139 1.775991 37 H 9.104581 2.475148 4.897055 4.856548 1.774472 38 H 8.650082 4.034858 2.569772 3.478628 3.478500 39 H 10.483896 4.301975 4.508688 4.618914 3.515212 40 H 13.915438 4.512813 6.141410 4.679098 6.467805 41 H 12.962774 5.792701 6.572603 6.160535 5.545039 42 H 11.829444 4.755477 3.633207 2.541116 6.741051 43 H 6.624087 5.157234 4.670381 5.287191 5.937305 44 H 11.132744 6.907478 4.774166 5.187584 7.120329 45 H 4.583827 6.829740 6.006822 7.068781 6.643608 46 H 4.598107 5.586509 4.274185 5.818970 3.954257 47 H 2.675284 8.948575 7.739319 9.080229 8.161724 48 H 2.675750 8.057630 6.507822 8.166720 6.182622 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.977686 4.814030 0.000000 39 H 3.143304 4.684238 2.397763 0.000000 40 H 4.979037 6.186067 6.023162 4.948226 0.000000 41 H 4.514875 6.281941 4.737388 2.494643 4.297683 42 H 6.247257 7.042761 4.523349 5.258922 4.313284 43 H 6.830784 5.624615 6.643675 8.317647 9.353839 44 H 7.183168 8.308406 3.711193 4.566942 6.818876 45 H 7.950522 6.657416 7.497015 9.292644 11.200957 46 H 5.625793 5.095749 4.213950 5.940936 9.437140 47 H 9.706312 8.494371 8.831172 10.722128 13.289984 48 H 7.926889 7.345763 6.302967 8.005877 11.860575 41 42 43 44 45 41 H 0.000000 42 H 6.047524 0.000000 43 H 10.462144 7.600469 0.000000 44 H 5.547868 4.165943 9.359553 0.000000 45 H 11.636156 9.357170 2.296091 10.331533 0.000000 46 H 8.423737 7.821349 4.765508 7.321657 4.294495 47 H 13.174092 11.228443 4.716326 11.491930 2.455377 48 H 10.457757 10.007088 6.316442 8.900517 4.956611 46 47 48 46 H 0.000000 47 H 4.955748 0.000000 48 H 2.478920 4.302519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833248 0.0627559 0.0596966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2386004165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.1964741962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000020 -0.000029 -0.000014 Rot= 1.000000 0.000011 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2764 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3470 3240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438198 A.U. after 6 cycles NFock= 6 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 -0.000006900 0.000001205 -0.000011592 2 9 -0.000001658 -0.000002244 -0.000001328 3 9 -0.000004770 0.000001347 -0.000000043 4 8 -0.000001702 0.000003404 -0.000002910 5 7 0.000004823 -0.000000344 0.000019193 6 7 0.000005633 -0.000001486 0.000005424 7 7 0.000003024 0.000007328 -0.000001212 8 7 0.000013752 -0.000007195 0.000001721 9 7 -0.000010112 0.000000879 0.000003799 10 6 -0.000002570 -0.000008556 0.000010777 11 6 0.000001418 0.000004026 -0.000003723 12 6 -0.000005728 -0.000002896 -0.000006282 13 6 -0.000001664 0.000003934 -0.000018399 14 6 -0.000000831 -0.000001327 -0.000008088 15 6 0.000002940 -0.000004597 0.000008979 16 6 0.000001858 -0.000001970 0.000013067 17 6 0.000004714 0.000004833 0.000006883 18 6 -0.000009371 0.000001311 -0.000008068 19 6 -0.000002757 0.000000522 -0.000002949 20 6 -0.000007381 0.000000090 0.000002687 21 6 -0.000003263 -0.000011019 -0.000002476 22 6 0.000007079 -0.000005966 0.000003296 23 6 0.000010377 0.000003890 -0.000002002 24 6 0.000004123 -0.000000603 -0.000001197 25 6 -0.000011167 0.000003718 0.000003428 26 6 0.000004571 0.000000887 -0.000006545 27 6 -0.000002389 0.000003790 -0.000004778 28 6 -0.000010859 -0.000002953 0.000000449 29 6 0.000001494 -0.000002805 0.000008750 30 6 -0.000000390 0.000003974 -0.000004390 31 6 0.000012867 0.000001479 -0.000006225 32 1 0.000002929 -0.000004040 -0.000000109 33 1 0.000000768 -0.000000694 -0.000000361 34 1 -0.000000241 -0.000001792 0.000001904 35 1 -0.000000836 0.000002109 -0.000000103 36 1 -0.000001246 0.000002069 -0.000002562 37 1 -0.000000278 0.000000394 -0.000004893 38 1 0.000001130 0.000003414 0.000001683 39 1 0.000001882 0.000002339 0.000001071 40 1 0.000001034 -0.000001606 0.000000327 41 1 -0.000001057 0.000004067 0.000001249 42 1 -0.000001775 0.000003626 0.000006486 43 1 0.000001958 -0.000003163 -0.000003336 44 1 -0.000000415 0.000002590 0.000005666 45 1 -0.000000168 -0.000004936 0.000000052 46 1 -0.000000669 0.000000446 -0.000000255 47 1 0.000002385 -0.000001552 -0.000001311 48 1 -0.000000562 0.000004071 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019193 RMS 0.000005179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012152 RMS 0.000002512 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= -1.31D-08 DEPred=-1.16D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.32D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00316 0.00432 0.00540 0.00714 Eigenvalues --- 0.00763 0.00957 0.01287 0.01501 0.01624 Eigenvalues --- 0.01775 0.01801 0.01814 0.02066 0.02099 Eigenvalues --- 0.02101 0.02152 0.02159 0.02185 0.02190 Eigenvalues --- 0.02194 0.02206 0.02212 0.02217 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02298 Eigenvalues --- 0.02440 0.02501 0.02555 0.02653 0.02756 Eigenvalues --- 0.03821 0.04776 0.04903 0.05159 0.05528 Eigenvalues --- 0.05617 0.05686 0.05913 0.06453 0.06695 Eigenvalues --- 0.07255 0.07758 0.08438 0.09291 0.12746 Eigenvalues --- 0.14774 0.15852 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16057 0.16073 0.16149 0.16421 0.17069 Eigenvalues --- 0.17730 0.19143 0.20727 0.22018 0.22340 Eigenvalues --- 0.22775 0.23315 0.23675 0.23880 0.24157 Eigenvalues --- 0.24186 0.24615 0.24939 0.24971 0.25029 Eigenvalues --- 0.25184 0.25333 0.25873 0.26061 0.26990 Eigenvalues --- 0.27564 0.28985 0.29217 0.29626 0.30649 Eigenvalues --- 0.31397 0.32845 0.33188 0.33681 0.34509 Eigenvalues --- 0.34548 0.34580 0.34660 0.34880 0.35180 Eigenvalues --- 0.35465 0.35490 0.35537 0.35547 0.35632 Eigenvalues --- 0.35702 0.35805 0.35946 0.36043 0.36093 Eigenvalues --- 0.36273 0.39506 0.40291 0.41961 0.42605 Eigenvalues --- 0.43165 0.43607 0.45132 0.45948 0.46624 Eigenvalues --- 0.46776 0.47538 0.47637 0.47698 0.48107 Eigenvalues --- 0.48164 0.48905 0.49603 0.50595 0.52579 Eigenvalues --- 0.53266 0.54728 0.54977 0.56378 0.61016 Eigenvalues --- 0.62644 0.65347 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.97546503D-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: 1.66927 -0.56841 -0.10086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026942 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 3.29844 -0.00001 0.00001 -0.00002 -0.00001 3.29843 R2 3.24245 0.00001 -0.00000 0.00001 0.00001 3.24246 R3 2.55604 -0.00000 0.00001 -0.00000 0.00000 2.55604 R4 2.53368 0.00000 0.00001 0.00001 0.00001 2.53369 R5 2.65759 0.00000 -0.00000 0.00001 0.00001 2.65760 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83762 R7 2.55746 0.00001 -0.00000 0.00002 0.00001 2.55747 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 -0.00000 -0.00001 0.00000 -0.00001 2.45115 R11 2.60627 -0.00001 0.00001 -0.00001 -0.00001 2.60627 R12 2.49809 0.00000 -0.00000 0.00000 0.00000 2.49809 R13 2.50059 -0.00000 0.00000 -0.00000 -0.00000 2.50059 R14 2.56111 -0.00001 0.00000 -0.00001 -0.00001 2.56110 R15 2.19191 -0.00001 -0.00000 -0.00000 -0.00001 2.19191 R16 2.94509 0.00000 -0.00000 0.00000 -0.00000 2.94509 R17 2.92712 -0.00000 -0.00001 -0.00001 -0.00002 2.92711 R18 2.90268 -0.00000 -0.00001 -0.00001 -0.00002 2.90267 R19 2.89529 0.00000 -0.00000 0.00001 0.00000 2.89529 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00001 -0.00000 0.00000 2.06636 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05795 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63385 0.00001 -0.00002 0.00001 -0.00000 2.63385 R25 2.63588 -0.00001 0.00001 -0.00001 -0.00000 2.63588 R26 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R27 2.06466 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00001 -0.00000 0.00001 2.61506 R30 2.62794 0.00000 -0.00001 0.00000 -0.00000 2.62794 R31 2.04655 0.00000 -0.00000 0.00000 0.00000 2.04655 R32 2.58418 0.00000 -0.00001 0.00001 -0.00000 2.58418 R33 2.78870 0.00000 -0.00001 0.00000 -0.00001 2.78869 R34 2.61917 -0.00000 -0.00001 0.00000 -0.00001 2.61916 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61728 -0.00000 0.00001 -0.00001 -0.00000 2.61728 R37 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04153 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64640 -0.00000 -0.00001 0.00000 -0.00001 2.64639 R41 2.64596 0.00000 -0.00001 0.00000 -0.00000 2.64595 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61829 -0.00001 0.00000 -0.00001 -0.00000 2.61829 R44 2.04906 0.00000 0.00001 0.00000 0.00001 2.04906 R45 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.64525 0.00000 -0.00001 0.00000 -0.00001 2.64525 R48 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R49 2.64422 -0.00000 0.00000 -0.00000 -0.00000 2.64422 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00001 0.00000 0.00001 2.71237 A1 1.56166 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87531 0.00000 0.00003 0.00000 0.00003 1.87534 A3 2.09739 0.00000 -0.00002 -0.00000 -0.00003 2.09736 A4 1.91089 -0.00000 0.00000 -0.00001 -0.00001 1.91088 A5 2.26797 0.00000 0.00001 -0.00000 0.00001 2.26798 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79195 0.00000 -0.00000 0.00001 0.00001 1.79196 A8 1.79100 0.00001 -0.00000 0.00002 0.00001 1.79101 A9 1.87549 -0.00000 0.00001 -0.00000 0.00000 1.87550 A10 1.90167 -0.00000 0.00001 -0.00002 -0.00001 1.90166 A11 1.92945 -0.00000 0.00001 -0.00003 -0.00002 1.92943 A12 1.92488 0.00000 -0.00000 0.00003 0.00003 1.92492 A13 1.91037 0.00000 -0.00001 0.00004 0.00003 1.91040 A14 1.92150 -0.00000 -0.00002 -0.00002 -0.00003 1.92147 A15 1.94481 -0.00000 -0.00001 -0.00001 -0.00002 1.94479 A16 1.96033 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85614 0.00000 0.00001 0.00002 0.00003 1.85617 A18 1.92568 0.00000 0.00001 0.00001 0.00002 1.92570 A19 1.89875 0.00000 -0.00001 -0.00000 -0.00001 1.89874 A20 1.87451 -0.00000 -0.00000 -0.00001 -0.00002 1.87449 A21 1.93229 -0.00000 0.00000 -0.00002 -0.00002 1.93227 A22 1.89699 0.00000 -0.00001 -0.00001 -0.00002 1.89697 A23 1.87813 0.00000 -0.00000 0.00001 0.00001 1.87814 A24 1.89976 0.00000 0.00001 -0.00000 0.00001 1.89977 A25 1.94851 0.00000 0.00000 0.00001 0.00001 1.94852 A26 1.90739 0.00000 0.00000 0.00001 0.00001 1.90740 A27 2.14519 -0.00000 -0.00001 -0.00001 -0.00001 2.14518 A28 2.10666 -0.00000 0.00001 -0.00001 -0.00000 2.10665 A29 2.03133 0.00000 -0.00000 0.00001 0.00001 2.03134 A30 1.92505 -0.00000 0.00000 -0.00001 -0.00001 1.92505 A31 1.92866 -0.00000 0.00001 -0.00001 -0.00000 1.92866 A32 1.91863 0.00000 0.00001 0.00001 0.00002 1.91865 A33 1.90038 0.00000 -0.00001 0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00001 0.00000 -0.00001 1.89808 A35 1.89238 -0.00000 -0.00000 0.00000 0.00000 1.89238 A36 1.98575 0.00000 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-0.00000 1.92783 A55 2.14130 0.00001 -0.00000 0.00003 0.00002 2.14132 A56 2.21404 -0.00000 0.00000 -0.00003 -0.00002 2.21402 A57 1.92107 -0.00000 0.00000 -0.00001 -0.00001 1.92107 A58 2.11106 0.00000 0.00001 0.00001 0.00002 2.11108 A59 2.25096 0.00000 -0.00001 0.00000 -0.00001 2.25094 A60 2.06837 -0.00000 0.00001 -0.00001 0.00000 2.06837 A61 2.08422 -0.00000 -0.00001 -0.00000 -0.00001 2.08421 A62 2.13059 0.00000 0.00000 0.00001 0.00001 2.13060 A63 2.12128 -0.00000 -0.00000 0.00000 -0.00000 2.12128 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07757 0.00000 0.00000 0.00000 0.00000 2.07757 A66 2.00297 -0.00001 0.00000 -0.00001 -0.00001 2.00296 A67 2.12361 0.00000 0.00001 0.00001 0.00002 2.12363 A68 2.15659 0.00000 -0.00001 0.00001 -0.00001 2.15659 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A71 2.07423 0.00000 0.00001 0.00000 0.00001 2.07424 A72 2.10725 -0.00000 0.00000 -0.00001 -0.00001 2.10724 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07732 A74 2.09862 0.00000 -0.00000 0.00001 0.00000 2.09863 A75 2.08867 0.00000 0.00000 0.00000 0.00001 2.08868 A76 2.09938 -0.00000 -0.00001 0.00000 -0.00000 2.09938 A77 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A78 2.08865 0.00000 -0.00000 0.00001 0.00001 2.08866 A79 2.09996 -0.00000 0.00000 -0.00001 -0.00000 2.09996 A80 2.09457 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09695 -0.00000 -0.00000 -0.00001 -0.00001 2.09694 A82 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09378 A84 3.14128 0.00000 -0.00001 0.00001 0.00000 3.14128 A85 3.14100 -0.00000 0.00017 -0.00021 -0.00004 3.14096 D1 0.00691 -0.00000 0.00006 -0.00013 -0.00007 0.00684 D2 3.13979 -0.00000 0.00003 -0.00005 -0.00002 3.13977 D3 -0.00543 0.00000 -0.00005 0.00014 0.00008 -0.00535 D4 3.12250 0.00000 -0.00005 0.00004 -0.00001 3.12249 D5 -2.84123 0.00000 0.00021 0.00004 0.00025 -2.84098 D6 -0.75565 0.00000 0.00022 0.00007 0.00029 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-3.12393 D61 1.05710 0.00000 -0.00008 0.00005 -0.00003 1.05707 D62 -1.03100 0.00000 -0.00009 0.00005 -0.00004 -1.03104 D63 1.93040 0.00000 0.00001 -0.00007 -0.00006 1.93034 D64 -1.22094 0.00000 -0.00002 0.00002 -0.00001 -1.22095 D65 -2.17145 -0.00000 0.00000 -0.00008 -0.00008 -2.17152 D66 0.96040 -0.00000 -0.00003 0.00001 -0.00002 0.96038 D67 -0.10441 -0.00000 0.00000 -0.00008 -0.00008 -0.10449 D68 3.02744 -0.00000 -0.00003 0.00000 -0.00003 3.02741 D69 -0.00376 -0.00000 0.00001 -0.00005 -0.00004 -0.00379 D70 3.13156 -0.00000 0.00001 -0.00004 -0.00004 3.13153 D71 -3.13992 0.00000 0.00001 0.00001 0.00003 -3.13989 D72 -0.00460 0.00000 0.00001 0.00002 0.00003 -0.00457 D73 -3.13353 0.00000 -0.00001 0.00005 0.00004 -3.13349 D74 0.01558 0.00000 -0.00001 0.00006 0.00005 0.01563 D75 0.00276 -0.00000 -0.00001 -0.00001 -0.00002 0.00274 D76 -3.13131 0.00000 -0.00001 0.00000 -0.00001 -3.13133 D77 3.13841 -0.00000 -0.00001 -0.00001 -0.00002 3.13839 D78 -0.00160 -0.00000 -0.00000 -0.00001 -0.00002 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D115 3.14031 0.00000 -0.00000 0.00001 0.00001 3.14031 D116 0.00063 0.00000 0.00001 0.00001 0.00002 0.00064 D117 -0.00128 -0.00000 -0.00000 -0.00000 -0.00001 -0.00128 D118 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13361 -0.00000 -0.00000 -0.00001 -0.00001 3.13360 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D121 0.00331 0.00000 0.00000 0.00000 0.00001 0.00332 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D124 -0.00149 -0.00000 -0.00001 -0.00001 -0.00001 -0.00150 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001352 0.000006 NO RMS Displacement 0.000269 0.000004 NO Predicted change in Energy=-6.031606D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760977 -1.705485 2.595663 2 9 0 -3.549933 -0.990231 1.769087 3 9 0 -6.992437 -0.955104 -1.396140 4 8 0 -0.814950 0.233769 -1.268166 5 7 0 -2.115346 2.018407 0.700006 6 7 0 1.554671 -1.054281 0.250345 7 7 0 -1.846496 2.725168 -0.422395 8 7 0 -3.654665 3.571983 0.625690 9 7 0 8.629549 0.996280 -1.668826 10 6 0 -1.513404 -0.223497 -0.136416 11 6 0 -0.879293 -1.582800 0.286707 12 6 0 -1.363450 0.816531 1.001621 13 6 0 -2.998617 -0.432804 -0.467631 14 6 0 -0.818243 -2.562306 -0.889831 15 6 0 0.488366 -1.411164 0.896937 16 6 0 -3.943210 -0.800912 0.488845 17 6 0 -3.470785 -0.251696 -1.767573 18 6 0 2.657448 -0.985914 1.075776 19 6 0 -5.286577 -0.982523 0.210682 20 6 0 -4.810164 -0.423582 -2.099856 21 6 0 -3.199237 2.529367 1.301366 22 6 0 2.415470 -1.303197 2.383754 23 6 0 -5.696024 -0.786067 -1.098805 24 6 0 3.952194 -0.574283 0.499648 25 6 0 -2.796575 3.644329 -0.420839 26 6 0 5.150498 -0.725092 1.208499 27 6 0 3.987760 -0.017683 -0.784652 28 6 0 6.355379 -0.320814 0.656652 29 6 0 5.187370 0.388084 -1.347825 30 6 0 6.376857 0.239050 -0.626136 31 6 0 7.622678 0.657609 -1.203103 32 1 0 -1.531824 -1.999836 1.058692 33 1 0 -0.308759 1.079730 1.102150 34 1 0 -1.729424 0.428528 1.951090 35 1 0 -0.158223 -2.177943 -1.668189 36 1 0 -1.813817 -2.714024 -1.313547 37 1 0 -0.436359 -3.528133 -0.550889 38 1 0 -1.009768 1.181246 -1.367924 39 1 0 -2.757238 0.025165 -2.533776 40 1 0 -5.983815 -1.264965 0.988973 41 1 0 -5.164281 -0.280579 -3.113399 42 1 0 -3.607868 2.119751 2.213702 43 1 0 3.100168 -1.310172 3.218768 44 1 0 -2.865064 4.390744 -1.198904 45 1 0 5.151481 -1.172801 2.196073 46 1 0 3.061070 0.094511 -1.334762 47 1 0 7.278779 -0.442298 1.211255 48 1 0 5.206730 0.820747 -2.341624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447332 0.000000 3 F 8.752884 4.676614 0.000000 4 O 4.601459 4.266522 6.292149 0.000000 5 N 5.072880 3.500410 6.084539 2.957983 0.000000 6 N 2.560183 5.326130 8.704815 3.095166 4.807560 7 N 5.961399 4.637723 6.401038 2.826037 1.353357 8 N 7.157538 4.704478 5.976875 4.774342 2.188292 9 N 9.348788 12.810357 15.745751 9.483697 11.050288 10 C 3.851409 2.892450 5.669387 1.406339 2.467401 11 C 2.834927 3.111415 6.371539 2.392007 3.829796 12 C 3.662611 2.938383 6.369728 2.406740 1.449422 13 C 5.013784 2.370143 4.133463 2.419418 2.855167 14 C 3.921319 4.123517 6.400008 2.821557 5.019261 15 C 1.745455 4.152793 7.837640 3.015312 4.310459 16 C 5.233193 1.352600 3.588137 3.734122 3.366636 17 C 6.249731 3.613815 3.610371 2.745641 3.616564 18 C 2.534649 6.245981 9.961506 4.363398 5.652142 19 C 6.540926 2.333370 2.343626 4.864340 4.393373 20 C 7.397890 4.108283 2.353730 4.133468 4.589617 21 C 5.940747 3.567817 5.814330 4.190118 1.340722 22 C 1.715835 6.005147 10.144825 5.112181 5.864840 23 C 7.495817 3.587783 1.340771 4.989352 4.891017 24 C 3.982055 7.620130 11.114134 5.148181 6.601304 25 C 7.097603 5.180972 6.301687 4.034442 2.089017 26 C 4.706728 8.722503 12.421268 6.529920 7.783176 27 C 4.968635 8.017746 11.037092 4.833532 6.602861 28 C 6.080659 9.990037 13.519632 7.444871 8.787890 29 C 6.287058 9.378452 12.253742 6.004832 7.757656 30 C 6.760127 10.285396 13.444587 7.220409 8.777372 31 C 8.191323 11.678035 14.705090 8.448516 10.015123 32 H 2.775943 2.365740 6.077495 3.304114 4.076202 33 H 3.336516 3.903172 7.419808 2.567153 2.075233 34 H 3.342391 2.315222 6.388872 3.352284 2.059578 35 H 4.387320 4.972848 6.948080 2.531336 5.200772 36 H 4.788385 3.935504 5.469801 3.112761 5.151817 37 H 3.828374 4.638705 7.093453 3.848341 5.928561 38 H 5.213327 4.583513 6.352725 0.972429 2.489875 39 H 6.456324 4.491550 4.493557 2.327610 3.852582 40 H 6.947498 2.570571 2.608083 5.835928 5.082233 41 H 8.350594 5.191184 2.597329 4.752486 5.396610 42 H 5.819375 3.142137 5.825890 4.845692 2.128184 43 H 2.452824 6.813793 11.103338 6.151786 6.680208 44 H 8.044310 6.183276 6.756641 4.635537 3.129844 45 H 4.440715 8.713797 12.665943 7.041142 8.076434 46 H 4.896801 7.383488 10.108336 3.879092 5.885315 47 H 6.781885 10.856906 14.516510 8.491939 9.724506 48 H 7.107980 9.841582 12.363950 6.144712 8.018647 6 7 8 9 10 6 N 0.000000 7 N 5.128816 0.000000 8 N 6.977133 2.255005 0.000000 9 N 7.611958 10.690658 12.759347 0.000000 10 C 3.202011 2.981168 4.423965 10.330326 0.000000 11 C 2.490951 4.471789 5.864246 10.044592 1.558472 12 C 3.546799 2.429825 3.603263 10.345222 1.548959 13 C 4.651254 3.361877 4.202864 11.777071 1.536025 14 C 3.033951 5.406772 6.926152 10.125766 2.553607 15 C 1.297094 4.929651 6.486141 8.868922 2.546655 16 C 5.508882 4.202357 4.384540 12.882535 2.574552 17 C 5.474609 3.648224 4.514647 12.164920 2.548099 18 C 1.379177 6.025128 7.798703 6.864978 4.409841 19 C 6.841739 5.097245 4.855810 14.181212 3.864379 20 C 6.814129 4.638085 4.972758 13.521378 3.842363 21 C 6.045397 2.199908 1.323253 12.291972 3.533767 22 C 2.313950 6.501273 7.981522 7.766967 4.790935 23 C 7.380022 5.254061 5.112106 14.447273 4.328624 24 C 2.457776 6.735083 8.664393 5.389490 5.513655 25 C 6.439004 1.321934 1.355277 11.795166 4.085034 26 C 3.735826 7.970071 9.815060 4.831762 6.816743 27 C 2.840013 6.457013 8.560457 4.832814 5.543048 28 C 4.873382 8.815504 10.740382 3.509193 7.909246 29 C 4.222685 7.469515 9.602789 3.510205 6.836806 30 C 5.068964 8.593360 10.644573 2.595231 7.918964 31 C 6.470223 9.723660 11.790526 1.159908 9.240247 32 H 3.327755 4.961683 5.978219 10.939359 2.141027 33 H 2.958369 2.719621 4.199217 9.358344 2.164167 34 H 3.984538 3.304799 3.917212 10.987923 2.197608 35 H 2.806670 5.333176 7.109756 9.343481 2.828905 36 H 4.067827 5.511808 6.831050 11.088574 2.771030 37 H 3.275076 6.411612 7.883747 10.193664 3.500347 38 H 3.767323 1.994451 4.084801 9.645785 1.934830 39 H 5.244911 3.546463 4.833996 11.460807 2.712248 40 H 7.577515 5.918659 5.380797 15.024231 4.726069 41 H 7.553655 5.223381 5.576913 13.927918 4.711113 42 H 6.370327 3.227688 2.152429 12.887613 3.924366 43 H 3.356423 7.349253 8.728530 7.731905 5.807165 44 H 7.161193 2.101093 2.150112 11.994555 4.924133 45 H 4.091081 8.427468 10.125575 5.633765 7.124772 46 H 2.470127 5.642426 7.812635 5.650906 4.739512 47 H 5.836375 9.796545 11.661797 3.491269 8.897560 48 H 4.855056 7.553692 9.741589 3.492729 7.149377 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526471 2.528500 0.000000 14 C 1.532123 3.910419 3.076859 0.000000 15 C 1.507425 2.898759 3.870179 2.494973 0.000000 16 C 3.168564 3.087754 1.393774 3.843003 4.491972 17 C 3.564792 3.640111 1.394845 3.625649 4.911095 18 C 3.672525 4.407032 5.888898 4.292907 2.217598 19 C 4.448625 4.387836 2.448889 4.865475 5.831350 20 C 4.742491 4.799675 2.438431 4.687615 6.166888 21 C 4.829244 2.528590 3.456017 6.032877 5.412002 22 C 3.915513 4.547941 6.180641 4.770598 2.436393 23 C 5.074970 5.074574 2.792700 5.195328 6.528431 24 C 4.940214 5.517464 7.019218 5.351631 3.585569 25 C 5.612439 3.474721 4.082405 6.531161 6.171336 26 C 6.159849 6.697083 8.324838 6.588188 4.722631 27 C 5.223563 5.702818 7.005876 5.439103 4.124959 28 C 7.353227 7.809794 9.421985 7.673119 5.972306 29 C 6.584868 6.972568 8.273995 6.706859 5.509709 30 C 7.536851 7.930664 9.400852 7.725710 6.302164 31 C 8.917537 9.254002 10.702422 9.039643 7.719352 32 H 1.093469 2.821972 2.633767 2.149956 2.110419 33 H 2.842450 1.091675 3.462270 4.182342 2.623371 34 H 2.745603 1.089025 2.864080 4.224473 3.068273 35 H 2.166969 4.188953 3.543259 1.090506 2.754251 36 H 2.171132 4.245898 2.706158 1.092575 3.447278 37 H 2.163811 4.705942 4.019100 1.092492 2.726330 38 H 3.224094 2.423397 2.714997 3.778814 3.754276 39 H 3.750647 3.881744 2.130013 3.627293 4.936271 40 H 5.162397 5.067599 3.424265 5.647666 6.474486 41 H 5.622955 5.708183 3.422479 5.388745 7.022352 42 H 4.986714 2.864426 3.751836 6.271808 5.566001 43 H 4.950496 5.418716 7.180145 5.813980 3.496085 44 H 6.467887 4.457820 4.880493 7.254647 7.021409 45 H 6.339086 6.915814 8.606220 6.862298 4.846567 46 H 4.579192 5.055332 6.144086 4.722892 3.723754 47 H 8.289129 8.735944 10.413627 8.629644 6.866382 48 H 7.051584 7.371877 8.509464 7.060670 6.142692 16 17 18 19 20 16 C 0.000000 17 C 2.369863 0.000000 18 C 6.629284 6.795510 0.000000 19 C 1.383832 2.782931 7.990991 0.000000 20 C 2.755968 1.390645 8.134254 2.424452 0.000000 21 C 3.507769 4.150474 6.834388 4.228469 4.783650 22 C 6.654005 7.279229 1.367490 8.009157 8.549050 23 C 2.364997 2.384217 8.634190 1.386001 1.385007 24 C 7.898663 7.768202 1.475713 9.252299 9.141064 25 C 4.680007 4.176992 7.309267 5.292134 4.839581 26 C 9.122454 9.132778 2.510167 10.487823 10.500043 27 C 8.070659 7.526672 2.483625 9.377363 8.904942 28 C 10.311139 10.121025 3.780571 11.669271 11.501228 29 C 9.389066 8.691902 3.763272 10.677597 10.058581 30 C 10.432089 9.925712 4.269782 11.757048 11.303113 31 C 11.779632 11.144971 5.705082 13.089602 12.511942 32 H 2.752621 3.847510 4.310259 3.981484 4.817521 33 H 4.137897 4.472853 3.614688 5.461344 5.724984 34 H 2.924129 4.162151 4.691638 4.203977 5.160157 35 H 4.568931 3.833193 4.108319 5.590992 4.990458 36 H 3.382740 3.002456 5.356066 4.169105 3.852597 37 H 4.562542 4.628510 4.322101 5.530347 5.582804 38 H 3.997703 2.875700 4.910879 5.046285 4.189775 39 H 3.350399 1.082990 6.585588 3.865881 2.145732 40 H 2.151637 3.865305 8.646204 1.082429 3.409728 41 H 3.839001 2.163333 8.900906 3.399588 1.083106 42 H 3.408498 4.636066 7.084788 4.056385 5.149839 43 H 7.571063 8.316333 2.212139 8.915908 9.573252 44 H 5.564547 4.716199 8.036216 6.059922 5.269997 45 H 9.261011 9.534275 2.740473 10.626901 10.874314 46 H 7.292960 6.555327 2.672251 8.557547 7.925283 47 H 11.250934 11.156293 4.655166 12.616701 12.534207 48 H 9.714049 8.762359 4.630495 10.948769 10.096781 21 22 23 24 25 21 C 0.000000 22 C 6.883680 0.000000 23 C 4.794462 8.842622 0.000000 24 C 7.836986 2.538245 9.782024 0.000000 25 C 2.090757 7.714219 5.338057 8.011858 0.000000 26 C 8.962042 3.032459 11.089382 1.400409 9.214258 27 C 7.905180 3.763434 9.719299 1.400177 7.718154 28 C 9.991490 4.412577 12.187469 2.421610 10.032029 29 C 9.051988 4.946569 10.949379 2.421770 8.672129 30 C 10.033065 5.208699 12.125540 2.794261 9.787233 31 C 11.264532 6.620069 13.397122 4.229583 10.867072 32 H 4.832477 4.221638 4.844438 5.693784 5.970360 33 H 3.239753 3.839567 6.111303 4.610258 3.884056 34 H 2.644999 4.512894 5.148885 5.949209 4.135969 35 H 6.342301 4.879274 5.738358 4.915971 6.512729 36 H 6.020823 5.792006 4.339892 6.411945 6.495491 37 H 6.910691 4.657832 5.956779 5.393352 7.551937 38 H 3.706253 5.655068 5.089572 5.584870 3.186915 39 H 4.601598 7.259721 3.369525 7.387656 4.190991 40 H 4.716823 8.514391 2.161246 9.971998 6.020568 41 H 5.589933 9.418973 2.144029 9.810733 5.316091 42 H 1.080335 6.930086 4.876154 8.206725 3.150134 43 H 7.622401 1.079865 9.812701 2.942973 8.518532 44 H 3.134923 8.552219 5.901163 8.602998 1.080375 45 H 9.178292 2.745539 11.343462 2.162029 9.655287 46 H 7.215895 4.024643 8.804418 2.146264 6.910027 47 H 10.891636 5.076187 13.183325 3.404405 10.994408 48 H 9.319390 5.884850 11.090378 3.404820 8.701432 26 27 28 29 30 26 C 0.000000 27 C 2.413512 0.000000 28 C 1.385538 2.788345 0.000000 29 C 2.788425 1.385957 2.425842 0.000000 30 C 2.408197 2.408074 1.399805 1.399259 0.000000 31 C 3.720129 3.720718 2.453986 2.454447 1.435323 32 H 6.804472 6.147573 8.073954 7.526026 8.390381 33 H 5.750841 4.819171 6.824274 6.057077 6.956376 34 H 7.015383 6.353706 8.221990 7.663323 8.508218 35 H 6.210365 4.757787 7.161063 5.938224 7.045211 36 H 7.669306 6.419368 8.737557 7.657733 8.733860 37 H 6.493493 5.652498 7.607414 6.899144 7.785707 38 H 6.944131 5.172323 7.784631 6.247722 7.483328 39 H 8.780648 6.968233 9.661176 8.040832 9.333623 40 H 11.149555 10.204596 12.379724 11.532068 12.556148 41 H 11.192455 9.447329 12.120952 10.522406 11.817544 42 H 9.263505 8.441109 10.375310 9.645691 10.549713 43 H 2.930418 4.299502 4.259068 5.300402 5.283944 44 H 9.809006 8.158863 10.519432 8.993618 10.147795 45 H 1.084318 3.401950 2.131916 3.872578 3.385222 46 H 3.391996 1.083496 3.871782 2.146511 3.393742 47 H 2.146988 3.872305 1.083979 3.407700 2.157245 48 H 3.872487 2.147793 3.407670 1.084070 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797073 0.000000 33 H 8.270433 3.313835 0.000000 34 H 9.872346 2.594681 1.778498 0.000000 35 H 8.294521 3.058493 4.279003 4.728799 0.000000 36 H 10.021354 2.493411 4.742717 4.532175 1.775991 37 H 9.104608 2.475174 4.897063 4.856654 1.774466 38 H 8.649883 4.034884 2.569627 3.478555 3.478425 39 H 10.483955 4.302102 4.508560 4.618780 3.515366 40 H 13.915392 4.512773 6.141390 4.679042 6.467732 41 H 12.962860 5.792834 6.572472 6.160368 5.545199 42 H 11.829521 4.755523 3.633361 2.541211 6.740868 43 H 6.624062 5.157220 4.670383 5.287252 5.937380 44 H 11.132342 6.907516 4.774134 5.187610 7.120033 45 H 4.583842 6.829655 6.007061 7.069026 6.643477 46 H 4.598117 5.586554 4.273750 5.818696 3.954627 47 H 2.675293 8.948515 7.739457 9.080386 8.161658 48 H 2.675751 8.057664 6.507478 8.166484 6.182911 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.977761 4.814000 0.000000 39 H 3.143590 4.684468 2.397788 0.000000 40 H 4.978982 6.186063 6.023293 4.948232 0.000000 41 H 4.515167 6.282222 4.737467 2.494654 4.297687 42 H 6.247038 7.042729 4.523158 5.258271 4.312932 43 H 6.830807 5.624650 6.643529 8.317697 9.353757 44 H 7.183035 8.308258 3.711006 4.566376 6.819124 45 H 7.950357 6.657127 7.496972 9.292708 11.200911 46 H 5.626086 5.096079 4.213527 5.940972 9.437048 47 H 9.706217 8.494167 8.831085 10.722192 13.289943 48 H 7.927145 7.346016 6.302610 8.005914 11.860497 41 42 43 44 45 41 H 0.000000 42 H 6.046653 0.000000 43 H 10.462194 7.600807 0.000000 44 H 5.547337 4.165939 9.359501 0.000000 45 H 11.636215 9.357746 2.296228 10.331694 0.000000 46 H 8.423813 7.820993 4.765427 7.320870 4.294496 47 H 13.174161 11.228894 4.716365 11.491941 2.455381 48 H 10.457840 10.006775 6.316358 8.899694 4.956609 46 47 48 46 H 0.000000 47 H 4.955748 0.000000 48 H 2.478921 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627574 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2539672946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2118402715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000007 -0.000005 0.000006 Rot= 1.000000 0.000009 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3698 253. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 6 cycles NFock= 6 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 -0.000002741 -0.000006113 -0.000010219 2 9 -0.000001263 -0.000001186 -0.000003758 3 9 -0.000000633 0.000001802 0.000001385 4 8 0.000006306 -0.000001779 -0.000001002 5 7 0.000004463 -0.000000481 0.000011509 6 7 0.000006594 0.000000463 0.000001279 7 7 0.000000509 0.000004119 -0.000003096 8 7 0.000002328 -0.000010553 -0.000001023 9 7 -0.000002899 0.000002006 -0.000000019 10 6 -0.000001507 -0.000004811 0.000003879 11 6 0.000000047 0.000001940 -0.000002078 12 6 -0.000002900 0.000000048 -0.000000719 13 6 -0.000002186 0.000001979 -0.000014861 14 6 0.000000148 -0.000001850 -0.000007701 15 6 -0.000002292 -0.000000404 0.000008351 16 6 -0.000004630 -0.000004459 0.000011903 17 6 0.000002433 0.000003318 0.000005262 18 6 -0.000008149 -0.000005362 -0.000008733 19 6 0.000004928 0.000000868 0.000003042 20 6 -0.000006030 0.000000759 0.000002858 21 6 -0.000000044 -0.000002212 0.000004471 22 6 0.000004531 0.000001654 0.000004215 23 6 0.000002325 0.000003431 -0.000007314 24 6 0.000003634 -0.000001363 -0.000000303 25 6 -0.000003121 0.000007399 0.000011323 26 6 0.000004612 -0.000000452 -0.000002428 27 6 -0.000001797 0.000004130 -0.000006532 28 6 -0.000005069 -0.000003343 0.000003260 29 6 -0.000000016 -0.000000684 0.000004769 30 6 0.000000990 0.000003399 -0.000006800 31 6 0.000001739 0.000000213 0.000000458 32 1 0.000002298 -0.000001471 -0.000002337 33 1 0.000000366 -0.000001405 0.000001463 34 1 -0.000000313 -0.000002049 0.000001020 35 1 -0.000000358 0.000002340 -0.000001136 36 1 -0.000000325 0.000002633 -0.000001984 37 1 -0.000001029 0.000001011 -0.000003717 38 1 -0.000001982 0.000003842 0.000001400 39 1 0.000000647 0.000002046 0.000001435 40 1 -0.000000682 -0.000001581 -0.000000414 41 1 -0.000001333 0.000003895 0.000000707 42 1 -0.000000408 0.000001391 0.000005079 43 1 0.000001439 -0.000002993 -0.000002888 44 1 0.000000519 0.000001026 0.000004964 45 1 -0.000000190 -0.000003525 -0.000002161 46 1 0.000000265 0.000000639 0.000000440 47 1 0.000001422 -0.000001604 -0.000001941 48 1 -0.000000644 0.000003323 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014861 RMS 0.000003960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007957 RMS 0.000001817 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= -6.64D-09 DEPred=-6.03D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00141 0.00324 0.00366 0.00536 0.00714 Eigenvalues --- 0.00763 0.00952 0.01291 0.01501 0.01541 Eigenvalues --- 0.01769 0.01816 0.01836 0.02095 0.02099 Eigenvalues --- 0.02138 0.02152 0.02159 0.02175 0.02189 Eigenvalues --- 0.02195 0.02206 0.02212 0.02217 0.02219 Eigenvalues --- 0.02247 0.02253 0.02277 0.02286 0.02300 Eigenvalues --- 0.02440 0.02493 0.02513 0.02754 0.03426 Eigenvalues --- 0.03846 0.04873 0.04907 0.05174 0.05539 Eigenvalues --- 0.05616 0.05695 0.05926 0.06488 0.06618 Eigenvalues --- 0.07393 0.07838 0.08421 0.09296 0.12749 Eigenvalues --- 0.14785 0.15815 0.15909 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16020 0.16081 0.16114 0.16457 0.17007 Eigenvalues --- 0.17668 0.19163 0.20261 0.21969 0.22363 Eigenvalues --- 0.22723 0.23163 0.23558 0.23883 0.24147 Eigenvalues --- 0.24243 0.24701 0.24831 0.25001 0.25067 Eigenvalues --- 0.25140 0.25243 0.25888 0.26080 0.27077 Eigenvalues --- 0.27601 0.28932 0.29062 0.29883 0.31276 Eigenvalues --- 0.31750 0.32656 0.33485 0.33776 0.34510 Eigenvalues --- 0.34548 0.34626 0.34681 0.34861 0.35242 Eigenvalues --- 0.35407 0.35492 0.35502 0.35577 0.35625 Eigenvalues --- 0.35690 0.35854 0.35931 0.36048 0.36096 Eigenvalues --- 0.36423 0.39731 0.40506 0.41965 0.42613 Eigenvalues --- 0.43130 0.43387 0.45029 0.45814 0.46647 Eigenvalues --- 0.46730 0.47119 0.47638 0.47680 0.47901 Eigenvalues --- 0.48407 0.48979 0.49600 0.51760 0.52122 Eigenvalues --- 0.53124 0.54055 0.55436 0.56629 0.61395 Eigenvalues --- 0.63085 0.66198 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.82872789D-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: 1.70058 -0.70058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023634 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 3.29843 -0.00001 -0.00001 -0.00001 -0.00002 3.29841 R2 3.24246 0.00000 0.00001 0.00001 0.00001 3.24247 R3 2.55604 -0.00000 0.00000 -0.00001 -0.00000 2.55604 R4 2.53369 0.00000 0.00001 -0.00000 0.00001 2.53370 R5 2.65760 0.00000 0.00000 0.00000 0.00001 2.65760 R6 1.83762 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55747 0.00001 0.00001 0.00001 0.00002 2.55749 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45115 0.00000 -0.00000 0.00001 0.00000 2.45115 R11 2.60627 -0.00001 -0.00000 -0.00001 -0.00001 2.60625 R12 2.49809 0.00000 0.00000 0.00000 0.00000 2.49809 R13 2.50059 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56110 -0.00000 -0.00001 -0.00000 -0.00001 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19190 R16 2.94509 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92711 0.00000 -0.00001 0.00002 0.00001 2.92711 R18 2.90267 0.00001 -0.00001 0.00002 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06636 -0.00000 0.00000 -0.00000 0.00000 2.06636 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63385 0.00001 -0.00000 0.00001 0.00001 2.63386 R25 2.63588 -0.00000 -0.00000 -0.00001 -0.00001 2.63587 R26 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61506 -0.00000 0.00001 -0.00001 0.00000 2.61507 R30 2.62794 0.00000 -0.00000 0.00001 0.00001 2.62794 R31 2.04655 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61916 0.00000 -0.00001 0.00001 -0.00000 2.61916 R35 2.04549 0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61728 -0.00000 -0.00000 -0.00001 -0.00001 2.61728 R37 2.04677 0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 -0.00000 2.64639 R41 2.64595 0.00000 -0.00000 0.00000 -0.00000 2.64595 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04162 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04906 0.00000 0.00001 -0.00000 0.00001 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.64525 0.00000 -0.00000 0.00000 -0.00000 2.64525 R48 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64422 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71237 -0.00000 0.00001 -0.00000 0.00000 2.71237 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 -0.00000 0.00002 -0.00001 0.00001 1.87536 A3 2.09736 0.00000 -0.00002 0.00001 -0.00001 2.09735 A4 1.91088 -0.00000 -0.00001 -0.00000 -0.00001 1.91087 A5 2.26798 -0.00000 0.00001 -0.00001 -0.00000 2.26798 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 0.00000 0.00001 1.79197 A8 1.79101 0.00001 0.00001 0.00001 0.00002 1.79103 A9 1.87550 -0.00000 0.00000 -0.00002 -0.00002 1.87548 A10 1.90166 0.00000 -0.00000 -0.00000 -0.00001 1.90166 A11 1.92943 0.00000 -0.00002 0.00001 -0.00001 1.92942 A12 1.92492 0.00000 0.00002 -0.00000 0.00002 1.92494 A13 1.91040 0.00000 0.00002 0.00000 0.00002 1.91042 A14 1.92147 -0.00000 -0.00002 0.00001 -0.00002 1.92145 A15 1.94479 -0.00000 -0.00002 -0.00000 -0.00002 1.94477 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85617 0.00000 0.00002 0.00000 0.00002 1.85619 A18 1.92570 0.00000 0.00001 -0.00000 0.00001 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00001 0.00000 -0.00001 1.87448 A21 1.93227 0.00001 -0.00001 0.00002 0.00001 1.93228 A22 1.89697 -0.00000 -0.00001 -0.00000 -0.00001 1.89696 A23 1.87814 -0.00000 0.00001 -0.00001 -0.00000 1.87814 A24 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A25 1.94852 -0.00000 0.00001 -0.00001 -0.00000 1.94851 A26 1.90740 0.00000 0.00001 -0.00000 0.00000 1.90740 A27 2.14518 -0.00000 -0.00001 -0.00001 -0.00001 2.14517 A28 2.10665 0.00000 -0.00000 0.00000 0.00000 2.10666 A29 2.03134 0.00000 0.00001 0.00000 0.00001 2.03135 A30 1.92505 -0.00000 -0.00000 -0.00000 -0.00001 1.92504 A31 1.92866 -0.00000 -0.00000 -0.00001 -0.00001 1.92865 A32 1.91865 0.00000 0.00001 -0.00000 0.00001 1.91865 A33 1.90038 0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89808 0.00000 -0.00001 0.00001 0.00000 1.89808 A35 1.89238 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11353 0.00000 -0.00001 0.00001 0.00000 2.11353 A38 2.18387 -0.00000 0.00000 -0.00001 -0.00000 2.18387 A39 2.08226 0.00000 0.00001 0.00000 0.00001 2.08227 A40 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00001 2.15870 A42 2.13254 0.00000 -0.00001 0.00000 -0.00000 2.13254 A43 2.05953 -0.00000 -0.00000 -0.00001 -0.00001 2.05953 A44 2.09108 0.00000 0.00001 0.00000 0.00001 2.09109 A45 2.00365 0.00000 0.00000 0.00000 0.00001 2.00365 A46 2.07340 0.00000 -0.00000 0.00000 0.00000 2.07340 A47 2.20606 -0.00000 -0.00000 -0.00001 -0.00001 2.20604 A48 2.04664 0.00000 -0.00000 0.00000 -0.00000 2.04664 A49 2.11183 0.00000 -0.00001 0.00000 -0.00001 2.11182 A50 2.12472 -0.00000 0.00001 -0.00001 0.00001 2.12472 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00001 -0.00001 1.92782 A55 2.14132 0.00000 0.00002 0.00001 0.00003 2.14135 A56 2.21402 -0.00000 -0.00002 -0.00001 -0.00002 2.21400 A57 1.92107 -0.00000 -0.00000 -0.00001 -0.00001 1.92105 A58 2.11108 0.00000 0.00001 0.00001 0.00002 2.11110 A59 2.25094 0.00000 -0.00001 -0.00000 -0.00001 2.25093 A60 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06836 A61 2.08421 0.00000 -0.00001 0.00000 -0.00000 2.08421 A62 2.13060 0.00000 0.00001 0.00000 0.00001 2.13061 A63 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07757 0.00000 0.00000 0.00000 0.00001 2.07757 A66 2.00296 -0.00000 -0.00001 -0.00001 -0.00002 2.00295 A67 2.12363 -0.00000 0.00001 -0.00000 0.00001 2.12363 A68 2.15659 0.00000 -0.00000 0.00001 0.00001 2.15659 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10163 -0.00000 -0.00000 -0.00001 -0.00001 2.10162 A71 2.07424 0.00000 0.00000 0.00001 0.00001 2.07425 A72 2.10724 -0.00000 -0.00000 -0.00000 -0.00001 2.10723 A73 2.07732 0.00000 0.00000 -0.00000 0.00000 2.07732 A74 2.09863 0.00000 0.00000 0.00001 0.00001 2.09863 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09938 0.00000 -0.00000 0.00001 0.00000 2.09938 A77 2.09511 -0.00000 -0.00000 -0.00000 -0.00001 2.09511 A78 2.08866 0.00000 0.00001 0.00000 0.00001 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00001 0.00000 -0.00001 2.09694 A82 2.09246 -0.00000 0.00001 -0.00000 0.00000 2.09247 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 A85 3.14096 -0.00000 -0.00003 0.00004 0.00002 3.14098 D1 0.00684 0.00000 -0.00005 0.00014 0.00009 0.00692 D2 3.13977 0.00000 -0.00002 0.00008 0.00007 3.13984 D3 -0.00535 -0.00000 0.00006 -0.00015 -0.00009 -0.00544 D4 3.12249 -0.00000 -0.00001 -0.00006 -0.00007 3.12242 D5 -2.84098 -0.00000 0.00018 -0.00006 0.00012 -2.84086 D6 -0.75536 -0.00000 0.00020 -0.00007 0.00013 -0.75523 D7 1.35839 -0.00000 0.00016 -0.00006 0.00010 1.35849 D8 3.03737 -0.00000 -0.00012 0.00000 -0.00011 3.03726 D9 0.01013 -0.00000 0.00000 0.00002 0.00002 0.01015 D10 -1.02874 -0.00000 -0.00009 0.00002 -0.00007 -1.02881 D11 1.05702 0.00000 -0.00010 0.00004 -0.00006 1.05695 D12 3.12071 0.00000 -0.00010 0.00003 -0.00007 3.12064 D13 1.97208 -0.00000 -0.00024 0.00000 -0.00024 1.97184 D14 -2.22535 -0.00000 -0.00025 0.00002 -0.00023 -2.22558 D15 -0.16166 -0.00000 -0.00024 0.00001 -0.00024 -0.16190 D16 -0.01635 0.00000 -0.00004 0.00007 0.00003 -0.01631 D17 3.13137 0.00000 0.00003 -0.00000 0.00003 3.13140 D18 -3.02891 0.00000 0.00010 0.00009 0.00019 -3.02872 D19 0.11881 0.00000 0.00017 0.00002 0.00018 0.11899 D20 -0.00624 -0.00000 0.00002 -0.00008 -0.00005 -0.00630 D21 -3.13877 -0.00000 -0.00001 -0.00002 -0.00003 -3.13880 D22 0.00199 -0.00000 0.00002 -0.00005 -0.00002 0.00197 D23 -3.12649 0.00000 0.00002 0.00003 0.00004 -3.12645 D24 -0.00093 -0.00000 0.00003 -0.00011 -0.00007 -0.00100 D25 3.13525 0.00000 -0.00002 0.00003 0.00001 3.13526 D26 0.01459 -0.00000 0.00006 -0.00013 -0.00007 0.01452 D27 -3.13344 -0.00000 -0.00002 -0.00005 -0.00007 -3.13351 D28 -0.00845 0.00000 -0.00006 0.00015 0.00009 -0.00836 D29 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D30 -0.91783 -0.00000 0.00002 0.00001 0.00003 -0.91780 D31 1.25297 -0.00000 0.00003 0.00000 0.00003 1.25301 D32 -2.98443 -0.00000 0.00003 0.00001 0.00003 -2.98440 D33 -2.98853 -0.00000 0.00001 0.00002 0.00003 -2.98850 D34 -0.81773 0.00000 0.00002 0.00002 0.00004 -0.81770 D35 1.22805 -0.00000 0.00002 0.00002 0.00004 1.22809 D36 1.17811 0.00000 0.00002 0.00001 0.00003 1.17814 D37 -2.93427 0.00000 0.00002 0.00000 0.00003 -2.93424 D38 -0.88849 0.00000 0.00002 0.00001 0.00003 -0.88846 D39 1.23162 0.00000 -0.00007 0.00002 -0.00005 1.23157 D40 -0.85246 0.00000 -0.00005 0.00001 -0.00004 -0.85250 D41 -2.95950 0.00000 -0.00006 0.00002 -0.00004 -2.95955 D42 -2.99692 -0.00000 -0.00005 -0.00001 -0.00006 -2.99698 D43 1.20218 -0.00000 -0.00003 -0.00002 -0.00005 1.20213 D44 -0.90486 -0.00000 -0.00005 -0.00001 -0.00006 -0.90492 D45 -0.88699 0.00000 -0.00003 0.00000 -0.00003 -0.88701 D46 -2.97107 -0.00000 -0.00001 -0.00001 -0.00002 -2.97109 D47 1.20507 0.00000 -0.00002 -0.00000 -0.00002 1.20505 D48 -3.06858 -0.00000 -0.00007 0.00002 -0.00005 -3.06862 D49 0.06729 -0.00000 -0.00012 0.00001 -0.00010 0.06719 D50 1.15200 0.00000 -0.00007 0.00004 -0.00004 1.15196 D51 -1.99532 0.00000 -0.00012 0.00003 -0.00009 -1.99541 D52 -0.96662 0.00000 -0.00010 0.00003 -0.00007 -0.96669 D53 2.16924 -0.00000 -0.00015 0.00002 -0.00013 2.16912 D54 1.11836 -0.00000 -0.00004 0.00006 0.00002 1.11838 D55 -0.98382 0.00000 -0.00003 0.00006 0.00003 -0.98379 D56 -3.07193 0.00000 -0.00004 0.00007 0.00003 -3.07191 D57 -1.07180 0.00000 -0.00004 0.00007 0.00003 -1.07177 D58 3.10921 0.00000 -0.00003 0.00007 0.00004 3.10925 D59 1.02110 0.00000 -0.00004 0.00007 0.00003 1.02113 D60 -3.12393 0.00000 -0.00003 0.00006 0.00004 -3.12390 D61 1.05707 0.00000 -0.00002 0.00006 0.00004 1.05711 D62 -1.03104 0.00000 -0.00003 0.00007 0.00004 -1.03100 D63 1.93034 0.00000 -0.00004 0.00006 0.00002 1.93036 D64 -1.22095 0.00000 -0.00000 0.00000 -0.00000 -1.22095 D65 -2.17152 -0.00000 -0.00005 0.00006 0.00000 -2.17152 D66 0.96038 -0.00000 -0.00002 -0.00000 -0.00002 0.96036 D67 -0.10449 0.00000 -0.00006 0.00006 0.00000 -0.10449 D68 3.02741 -0.00000 -0.00002 -0.00000 -0.00002 3.02739 D69 -0.00379 -0.00000 -0.00002 -0.00001 -0.00003 -0.00383 D70 3.13153 -0.00000 -0.00003 -0.00002 -0.00005 3.13148 D71 -3.13989 0.00000 0.00002 0.00000 0.00002 -3.13987 D72 -0.00457 -0.00000 0.00002 -0.00001 0.00000 -0.00457 D73 -3.13349 0.00000 0.00003 0.00002 0.00005 -3.13344 D74 0.01563 0.00000 0.00003 0.00003 0.00006 0.01569 D75 0.00274 0.00000 -0.00001 0.00001 -0.00000 0.00274 D76 -3.13133 0.00000 -0.00001 0.00002 0.00001 -3.13132 D77 3.13839 -0.00000 -0.00001 -0.00001 -0.00002 3.13837 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00163 D79 0.00294 0.00000 -0.00001 0.00001 -0.00000 0.00294 D80 -3.13707 0.00000 -0.00001 0.00001 -0.00000 -3.13707 D81 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D83 3.13447 -0.00000 -0.00000 -0.00001 -0.00001 3.13446 D84 -0.00691 -0.00000 -0.00001 -0.00001 -0.00002 -0.00693 D85 0.00316 0.00000 -0.00006 0.00015 0.00009 0.00325 D86 -3.12326 0.00000 0.00001 0.00005 0.00006 -3.12320 D87 3.13047 0.00000 -0.00005 0.00007 0.00002 3.13049 D88 0.00405 -0.00000 0.00002 -0.00003 -0.00001 0.00405 D89 -2.92748 -0.00000 0.00024 0.00009 0.00033 -2.92715 D90 0.21576 0.00000 0.00024 0.00010 0.00035 0.21611 D91 0.22890 0.00000 0.00023 0.00017 0.00040 0.22930 D92 -2.91104 0.00000 0.00023 0.00019 0.00042 -2.91062 D93 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D94 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D95 -0.00137 0.00000 -0.00000 0.00001 0.00001 -0.00136 D96 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D98 -0.00233 -0.00000 0.00000 -0.00001 -0.00000 -0.00233 D99 -0.00210 -0.00000 0.00001 -0.00001 0.00000 -0.00210 D100 3.13905 0.00000 0.00001 -0.00000 0.00001 3.13906 D101 -3.13048 0.00000 0.00002 0.00002 0.00003 -3.13045 D102 0.02443 0.00000 0.00003 0.00003 0.00005 0.02448 D103 0.00946 0.00000 0.00001 0.00000 0.00002 0.00948 D104 -3.11881 0.00000 0.00002 0.00001 0.00003 -3.11878 D105 3.13259 -0.00000 -0.00002 -0.00002 -0.00003 3.13256 D106 -0.00668 -0.00000 -0.00002 -0.00002 -0.00004 -0.00671 D107 -0.00739 -0.00000 -0.00001 -0.00000 -0.00001 -0.00741 D108 3.13653 -0.00000 -0.00001 -0.00001 -0.00002 3.13651 D109 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D110 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12330 -0.00000 -0.00001 -0.00001 -0.00002 3.12328 D112 -0.01156 -0.00000 -0.00001 -0.00001 -0.00002 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.14031 0.00000 0.00000 0.00000 0.00001 3.14032 D116 0.00064 0.00000 0.00001 0.00000 0.00001 0.00066 D117 -0.00128 -0.00000 -0.00000 -0.00000 -0.00001 -0.00129 D118 -3.13997 -0.00000 0.00000 -0.00001 -0.00001 -3.13998 D119 3.13360 -0.00000 -0.00001 -0.00001 -0.00001 3.13359 D120 -0.00509 -0.00000 -0.00000 -0.00001 -0.00001 -0.00510 D121 0.00332 0.00000 0.00000 0.00000 0.00001 0.00333 D122 -3.14118 0.00000 -0.00000 0.00001 0.00001 -3.14117 D123 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D124 -0.00150 0.00000 -0.00001 0.00001 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001364 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-3.302809D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760992 -1.705561 2.595680 2 9 0 -3.549870 -0.990329 1.769147 3 9 0 -6.992516 -0.954872 -1.395918 4 8 0 -0.814951 0.233599 -1.268201 5 7 0 -2.115229 2.018398 0.699881 6 7 0 1.554678 -1.054387 0.250358 7 7 0 -1.846269 2.725127 -0.422526 8 7 0 -3.654655 3.571842 0.625232 9 7 0 8.629468 0.996565 -1.668732 10 6 0 -1.513394 -0.223599 -0.136410 11 6 0 -0.879290 -1.582894 0.286742 12 6 0 -1.363401 0.816495 1.001566 13 6 0 -2.998623 -0.432864 -0.467586 14 6 0 -0.818264 -2.562407 -0.889794 15 6 0 0.488372 -1.411249 0.896964 16 6 0 -3.943189 -0.800954 0.488930 17 6 0 -3.470836 -0.251670 -1.767494 18 6 0 2.657444 -0.985965 1.075789 19 6 0 -5.286580 -0.982472 0.210818 20 6 0 -4.810244 -0.423464 -2.099719 21 6 0 -3.199240 2.529318 1.301055 22 6 0 2.415465 -1.303157 2.383790 23 6 0 -5.696072 -0.785934 -1.098641 24 6 0 3.952177 -0.574297 0.499662 25 6 0 -2.796390 3.644246 -0.421142 26 6 0 5.150524 -0.725411 1.208372 27 6 0 3.987680 -0.017331 -0.784480 28 6 0 6.355390 -0.321059 0.656550 29 6 0 5.187279 0.388513 -1.347623 30 6 0 6.376812 0.239185 -0.626073 31 6 0 7.622618 0.657833 -1.203014 32 1 0 -1.531809 -1.999928 1.058738 33 1 0 -0.308700 1.079657 1.102090 34 1 0 -1.729405 0.428565 1.951054 35 1 0 -0.158229 -2.178060 -1.668146 36 1 0 -1.813844 -2.714086 -1.313512 37 1 0 -0.436412 -3.528248 -0.550856 38 1 0 -1.009656 1.181102 -1.367946 39 1 0 -2.757299 0.025172 -2.533714 40 1 0 -5.983796 -1.264906 0.989133 41 1 0 -5.164407 -0.280391 -3.113236 42 1 0 -3.607985 2.119760 2.213369 43 1 0 3.100160 -1.310021 3.218807 44 1 0 -2.864822 4.390619 -1.199254 45 1 0 5.151544 -1.173436 2.195805 46 1 0 3.060953 0.095082 -1.334487 47 1 0 7.278828 -0.442781 1.211040 48 1 0 5.206593 0.821469 -2.341296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447273 0.000000 3 F 8.752901 4.676614 0.000000 4 O 4.601468 4.266529 6.292145 0.000000 5 N 5.072926 3.500566 6.084458 2.957968 0.000000 6 N 2.560175 5.326089 8.704864 3.095169 4.807525 7 N 5.961407 4.637920 6.401074 2.826039 1.353367 8 N 7.157624 4.704564 5.976412 4.774188 2.188285 9 N 9.348776 12.810271 15.745759 9.483649 11.050023 10 C 3.851410 2.892449 5.669383 1.406344 2.467415 11 C 2.834919 3.111375 6.371601 2.391993 3.829822 12 C 3.662651 2.938442 6.369663 2.406742 1.449424 13 C 5.013787 2.370151 4.133458 2.419417 2.855179 14 C 3.921322 4.123478 6.400135 2.821498 5.019259 15 C 1.745445 4.152744 7.837684 3.015313 4.310460 16 C 5.233166 1.352597 3.588139 3.734124 3.366702 17 C 6.249757 3.613821 3.610373 2.745635 3.616465 18 C 2.534644 6.245919 9.961528 4.363387 5.652071 19 C 6.540914 2.333370 2.343626 4.864340 4.393390 20 C 7.397920 4.108286 2.353729 4.133464 4.589505 21 C 5.940850 3.567908 5.813965 4.190017 1.340720 22 C 1.715841 6.005070 10.144832 5.112166 5.864765 23 C 7.495825 3.587781 1.340776 4.989344 4.890950 24 C 3.982049 7.620065 11.114152 5.148159 6.601180 25 C 7.097649 5.181157 6.301551 4.034368 2.089032 26 C 4.706731 8.722472 12.421289 6.529932 7.783202 27 C 4.968613 8.017630 11.037098 4.833447 6.602501 28 C 6.080655 9.989993 13.519650 7.444870 8.787851 29 C 6.287034 9.378338 12.253751 6.004754 7.757282 30 C 6.760116 10.285319 13.444604 7.220374 8.777159 31 C 8.191314 11.677956 14.705107 8.448479 10.014880 32 H 2.775928 2.365701 6.077566 3.304114 4.076285 33 H 3.336539 3.903203 7.419754 2.567173 2.075224 34 H 3.342471 2.315263 6.388776 3.352289 2.059579 35 H 4.387303 4.972818 6.948221 2.531272 5.200736 36 H 4.788390 3.935469 5.469943 3.112666 5.151795 37 H 3.828401 4.638649 7.093581 3.848295 5.928579 38 H 5.213286 4.583575 6.352778 0.972431 2.489832 39 H 6.456352 4.491550 4.493565 2.327592 3.852445 40 H 6.947470 2.570567 2.608085 5.835926 5.082279 41 H 8.350640 5.191186 2.597323 4.752485 5.396460 42 H 5.819553 3.142191 5.825407 4.845613 2.128201 43 H 2.452845 6.813708 11.103330 6.151755 6.680093 44 H 8.044343 6.183470 6.756538 4.635465 3.129862 45 H 4.440721 8.713792 12.665956 7.041175 8.076607 46 H 4.896769 7.383335 10.108334 3.878944 5.884782 47 H 6.781890 10.856887 14.516533 8.491960 9.724557 48 H 7.107952 9.841443 12.363955 6.144600 8.018134 6 7 8 9 10 6 N 0.000000 7 N 5.128737 0.000000 8 N 6.977082 2.254991 0.000000 9 N 7.611963 10.690278 12.759076 0.000000 10 C 3.202009 2.981217 4.423852 10.330269 0.000000 11 C 2.490952 4.471818 5.864173 10.044599 1.558470 12 C 3.546787 2.429831 3.603250 10.345065 1.548961 13 C 4.651266 3.361972 4.202654 11.777034 1.536026 14 C 3.033962 5.406769 6.925996 10.125842 2.553589 15 C 1.297095 4.929627 6.486117 8.868924 2.546653 16 C 5.508873 4.202508 4.384424 12.882480 2.574548 17 C 5.474658 3.648216 4.514219 12.164918 2.548099 18 C 1.379170 6.024997 7.798667 6.864976 4.409820 19 C 6.841750 5.097368 4.855584 14.181175 3.864375 20 C 6.814188 4.638076 4.972244 13.521394 3.842363 21 C 6.045382 2.199910 1.323252 12.291758 3.533686 22 C 2.313951 6.501143 7.981510 7.766948 4.790907 23 C 7.380057 5.254110 5.111686 14.447264 4.328615 24 C 2.457772 6.734880 8.664302 5.389489 5.513623 25 C 6.438933 1.321935 1.355271 11.794785 4.085018 26 C 3.735790 7.970017 9.815173 4.831768 6.816748 27 C 2.840048 6.456551 8.560066 4.832814 5.542955 28 C 4.873356 8.815377 10.740422 3.509203 7.909238 29 C 4.222712 7.469027 9.602372 3.510201 6.836719 30 C 5.068968 8.593044 10.644374 2.595231 7.918919 31 C 6.470231 9.723307 11.790285 1.159905 9.240199 32 H 3.327750 4.961771 5.978212 10.939361 2.141042 33 H 2.958338 2.719585 4.199261 9.358163 2.164173 34 H 3.984559 3.304806 3.917217 10.987799 2.197609 35 H 2.806661 5.333132 7.109567 9.343547 2.828888 36 H 4.067828 5.511801 6.830828 11.088637 2.770987 37 H 3.275114 6.411620 7.883625 10.193811 3.500338 38 H 3.767244 1.994431 4.084656 9.645581 1.934843 39 H 5.244964 3.546385 4.833534 11.460815 2.712241 40 H 7.577512 5.918807 5.380655 15.024181 4.726062 41 H 7.553737 5.223323 5.576307 13.927965 4.711117 42 H 6.370377 3.227701 2.152417 12.887495 3.924296 43 H 3.356419 7.349074 8.728502 7.731858 5.807123 44 H 7.161106 2.101099 2.150112 11.994112 4.924124 45 H 4.091013 8.427565 10.125883 5.633783 7.124803 46 H 2.470198 5.641776 7.812026 5.650907 4.739366 47 H 5.836340 9.796509 11.661965 3.491280 8.897574 48 H 4.855100 7.553043 9.740973 3.492718 7.149260 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526490 2.528489 0.000000 14 C 1.532125 3.910422 3.076878 0.000000 15 C 1.507426 2.898768 3.870190 2.494988 0.000000 16 C 3.168563 3.087757 1.393779 3.843014 4.491958 17 C 3.564850 3.640049 1.394840 3.625741 4.911140 18 C 3.672520 4.406991 5.888889 4.292928 2.217593 19 C 4.448649 4.387813 2.448888 4.865531 5.831357 20 C 4.742560 4.799604 2.438426 4.687740 6.166942 21 C 4.829212 2.528589 3.455845 6.032789 5.412010 22 C 3.915517 4.547890 6.180623 4.770647 2.436396 23 C 5.075019 5.074513 2.792691 5.195429 6.528462 24 C 4.940210 5.517389 7.019202 5.351661 3.585566 25 C 5.612430 3.474728 4.082387 6.531092 6.171313 26 C 6.159817 6.697124 8.324844 6.588118 4.722606 27 C 5.223590 5.702569 7.005820 5.439264 4.124974 28 C 7.353202 7.809789 9.421981 7.673078 5.972287 29 C 6.584895 6.972322 8.273942 6.707017 5.509722 30 C 7.536857 7.930536 9.400827 7.725774 6.302166 31 C 8.917548 9.253858 10.702394 9.039720 7.719357 32 H 1.093470 2.822033 2.633799 2.149955 2.110413 33 H 2.842454 1.091675 3.462266 4.182330 2.623360 34 H 2.745651 1.089026 2.864052 4.224513 3.068316 35 H 2.166964 4.188933 3.543288 1.090504 2.754247 36 H 2.171128 4.245879 2.706154 1.092576 3.447287 37 H 2.163819 4.705966 4.019112 1.092492 2.726370 38 H 3.224075 2.423357 2.715055 3.778772 3.754223 39 H 3.750702 3.881668 2.130004 3.627381 4.936318 40 H 5.162408 5.067587 3.424264 5.647708 6.474479 41 H 5.623041 5.708100 3.422475 5.388901 7.022426 42 H 4.986714 2.864458 3.751631 6.271750 5.566066 43 H 4.950504 5.418635 7.180115 5.814045 3.496089 44 H 6.467873 4.457828 4.880494 7.254566 7.021376 45 H 6.339017 6.915963 8.606237 6.862126 4.846516 46 H 4.579247 5.054947 6.143997 4.723169 3.723785 47 H 8.289094 8.736005 10.413639 8.629555 6.866357 48 H 7.051632 7.371538 8.509389 7.060905 6.142716 16 17 18 19 20 16 C 0.000000 17 C 2.369869 0.000000 18 C 6.629253 6.795533 0.000000 19 C 1.383833 2.782934 7.990977 0.000000 20 C 2.755973 1.390647 8.134287 2.424453 0.000000 21 C 3.507666 4.150140 6.834377 4.228272 4.783255 22 C 6.653960 7.279240 1.367491 8.009129 8.549070 23 C 2.364996 2.384214 8.634199 1.385999 1.385003 24 C 7.898626 7.768218 1.475712 9.252280 9.141092 25 C 4.680084 4.176806 7.309170 5.292159 4.839369 26 C 9.122441 9.132802 2.510163 10.487819 10.500074 27 C 8.070584 7.526665 2.483622 9.377314 8.904957 28 C 10.311117 10.121044 3.780564 11.669259 11.501256 29 C 9.388994 8.691898 3.763267 10.677550 10.058600 30 C 10.432044 9.925722 4.269780 11.757021 11.303139 31 C 11.779585 11.144979 5.705083 13.089573 12.511968 32 H 2.752631 3.847573 4.310249 3.981519 4.817596 33 H 4.137895 4.472812 3.614622 5.461322 5.724933 34 H 2.924101 4.162080 4.691634 4.203920 5.160067 35 H 4.568952 3.833303 4.108318 5.591057 4.990602 36 H 3.382748 3.002535 5.356078 4.169169 3.852725 37 H 4.562540 4.628596 4.322167 5.530393 5.582926 38 H 3.997769 2.875741 4.910768 5.046349 4.189821 39 H 3.350402 1.082991 6.585617 3.865885 2.145742 40 H 2.151635 3.865308 8.646175 1.082429 3.409730 41 H 3.839005 2.163337 8.900962 3.399586 1.083106 42 H 3.408317 4.635706 7.084858 4.056075 5.149383 43 H 7.571007 8.316327 2.212134 8.915868 9.573254 44 H 5.564645 4.716036 8.036099 6.059977 5.269810 45 H 9.261012 9.534298 2.740459 10.626904 10.874338 46 H 7.292855 6.555304 2.672248 8.557477 7.925290 47 H 11.250929 11.156320 4.655162 12.616703 12.534240 48 H 9.713957 8.762343 4.630491 10.948707 10.096794 21 22 23 24 25 21 C 0.000000 22 C 6.883683 0.000000 23 C 4.794123 8.842618 0.000000 24 C 7.836927 2.538239 9.782029 0.000000 25 C 2.090769 7.714135 5.337945 8.011688 0.000000 26 C 8.962166 3.032482 11.089393 1.400408 9.214265 27 C 7.904853 3.763395 9.719285 1.400176 7.717692 28 C 9.991546 4.412582 12.187475 2.421606 10.031956 29 C 9.051643 4.946527 10.949368 2.421764 8.671629 30 C 10.032911 5.208681 12.125540 2.794259 9.786934 31 C 11.264344 6.620051 13.397122 4.229585 10.866726 32 H 4.832506 4.221638 4.844497 5.693776 5.970420 33 H 3.239804 3.839483 6.111254 4.610158 3.884064 34 H 2.645010 4.512878 5.148796 5.949172 4.135986 35 H 6.342185 4.879297 5.738472 4.915983 6.512615 36 H 6.020679 5.792048 4.340005 6.411965 6.495392 37 H 6.910637 4.657938 5.956876 5.393435 7.551887 38 H 3.706148 5.654955 5.089623 5.584727 3.186838 39 H 4.601251 7.259738 3.369527 7.387679 4.190726 40 H 4.716692 8.514348 2.161249 9.971965 6.020648 41 H 5.589483 9.419013 2.144024 9.810786 5.315793 42 H 1.080336 6.930177 4.875713 8.206752 3.150141 43 H 7.622384 1.079865 9.812682 2.942953 8.518409 44 H 3.134936 8.552118 5.901085 8.602801 1.080376 45 H 9.178593 2.745595 11.343470 2.162024 9.655472 46 H 7.215373 4.024587 8.804391 2.146264 6.909358 47 H 10.891804 5.076208 13.183339 3.404403 10.994446 48 H 9.318879 5.884799 11.090359 3.404815 8.700736 26 27 28 29 30 26 C 0.000000 27 C 2.413513 0.000000 28 C 1.385535 2.788346 0.000000 29 C 2.788420 1.385957 2.425837 0.000000 30 C 2.408197 2.408079 1.399805 1.399257 0.000000 31 C 3.720133 3.720725 2.453992 2.454449 1.435326 32 H 6.804437 6.147592 8.073924 7.526045 8.390381 33 H 5.750887 4.818859 6.824266 6.056778 6.956221 34 H 7.015459 6.353505 8.222018 7.663119 8.508126 35 H 6.210266 4.757959 7.160998 5.938390 7.045264 36 H 7.669234 6.419504 8.737511 7.657872 8.733912 37 H 6.493431 5.652761 7.607396 6.899403 7.785835 38 H 6.944064 5.172044 7.784534 6.247448 7.483147 39 H 8.780675 6.968240 9.661199 8.040843 9.333642 40 H 11.149539 10.204532 12.379700 11.532005 12.556106 41 H 11.192505 9.447381 12.121001 10.522463 11.817600 42 H 9.263719 8.440875 10.375457 9.645441 10.549652 43 H 2.930463 4.299424 4.259076 5.300317 5.283899 44 H 9.808986 8.158360 10.519326 8.993064 10.147450 45 H 1.084321 3.401950 2.131923 3.872576 3.385229 46 H 3.391998 1.083497 3.871784 2.146517 3.393749 47 H 2.146989 3.872308 1.083980 3.407694 2.157242 48 H 3.872483 2.147792 3.407666 1.084072 2.156492 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270263 3.313867 0.000000 34 H 9.872236 2.594774 1.778501 0.000000 35 H 8.294589 3.058487 4.278968 4.728815 0.000000 36 H 10.021420 2.493418 4.742687 4.532194 1.775993 37 H 9.104755 2.475166 4.897074 4.856723 1.774466 38 H 8.649692 4.034897 2.569573 3.478522 3.478364 39 H 10.483974 4.302158 4.508508 4.618705 3.515481 40 H 13.915349 4.512793 6.141372 4.678994 6.467783 41 H 12.962918 5.792922 6.572412 6.160268 5.545381 42 H 11.829427 4.755577 3.633461 2.541262 6.740788 43 H 6.624015 5.157228 4.670266 5.287209 5.937415 44 H 11.131941 6.907571 4.774140 5.187628 7.119905 45 H 4.583855 6.829584 6.007238 7.069213 6.643273 46 H 4.598126 5.586595 4.273272 5.818378 3.954951 47 H 2.675294 8.948476 7.739526 9.080481 8.161539 48 H 2.675750 8.057702 6.507075 8.166194 6.183172 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.977710 4.813962 0.000000 39 H 3.143650 4.684553 2.397800 0.000000 40 H 4.979036 6.186094 6.023359 4.948235 0.000000 41 H 4.515325 6.282380 4.737506 2.494671 4.297685 42 H 6.246911 7.042713 4.523075 5.257923 4.312679 43 H 6.830867 5.624788 6.643386 8.317696 9.353702 44 H 7.182927 8.308192 3.710943 4.566122 6.819237 45 H 7.950191 6.656917 7.496970 9.292729 11.200903 46 H 5.626323 5.096485 4.213124 5.940967 9.436963 47 H 9.706125 8.494076 8.831032 10.722220 13.289934 48 H 7.927359 7.346375 6.302261 8.005916 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046148 0.000000 43 H 10.462217 7.600889 0.000000 44 H 5.547049 4.165943 9.359357 0.000000 45 H 11.636250 9.358140 2.296381 10.331857 0.000000 46 H 8.423864 7.820571 4.765326 7.320160 4.294493 47 H 13.174211 11.229157 4.716408 11.491950 2.455393 48 H 10.457898 10.006364 6.316254 8.898923 4.956608 46 47 48 46 H 0.000000 47 H 4.955751 0.000000 48 H 2.478926 4.302508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833448 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2628730297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2207455085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000006 -0.000003 0.000006 Rot= 1.000000 0.000004 0.000000 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2213 2148. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 -0.000001829 0.000001601 -0.000003784 2 9 0.000000207 -0.000001153 -0.000003994 3 9 0.000002357 0.000001865 0.000001871 4 8 0.000006065 -0.000000050 0.000000372 5 7 0.000005682 -0.000000000 0.000002715 6 7 0.000003970 0.000003506 -0.000001799 7 7 0.000005953 0.000002784 0.000001866 8 7 0.000002585 0.000003516 0.000010549 9 7 0.000001827 0.000004003 -0.000001426 10 6 -0.000000743 0.000000298 -0.000000473 11 6 -0.000000166 -0.000001504 -0.000000686 12 6 -0.000000353 0.000001266 0.000003261 13 6 -0.000000638 0.000001302 -0.000006321 14 6 0.000000029 -0.000001331 -0.000006191 15 6 -0.000002292 -0.000006079 0.000003306 16 6 -0.000006490 -0.000003448 0.000007161 17 6 0.000000478 0.000001881 0.000002460 18 6 -0.000006023 -0.000000792 -0.000004977 19 6 0.000008053 0.000000434 0.000005498 20 6 -0.000002981 0.000001914 0.000001857 21 6 -0.000006468 -0.000002284 -0.000001353 22 6 0.000003633 -0.000005922 -0.000000058 23 6 -0.000003819 0.000002753 -0.000007754 24 6 0.000001860 -0.000000227 0.000000430 25 6 -0.000007450 -0.000007094 0.000007731 26 6 0.000003143 -0.000002080 -0.000000010 27 6 -0.000000107 0.000002969 -0.000006118 28 6 -0.000000126 -0.000002596 0.000003196 29 6 -0.000001222 0.000001189 0.000000172 30 6 0.000000967 0.000003538 -0.000005043 31 6 -0.000005011 -0.000003097 0.000002232 32 1 0.000001111 0.000000004 -0.000002874 33 1 0.000000463 -0.000002543 0.000001905 34 1 0.000000023 -0.000002333 0.000000683 35 1 -0.000000204 0.000002113 -0.000002171 36 1 0.000000245 0.000002194 -0.000002303 37 1 -0.000001161 0.000001333 -0.000003145 38 1 -0.000002503 0.000002467 0.000001129 39 1 -0.000000399 0.000002625 0.000001088 40 1 -0.000001339 -0.000001370 -0.000000788 41 1 -0.000001038 0.000003745 0.000000299 42 1 0.000000846 -0.000001222 0.000003393 43 1 0.000001188 -0.000004564 -0.000002428 44 1 0.000001259 0.000000621 0.000005852 45 1 0.000000016 -0.000002614 -0.000003222 46 1 0.000000726 0.000001232 0.000000460 47 1 0.000000350 -0.000001605 -0.000002014 48 1 -0.000000670 0.000002756 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010549 RMS 0.000003244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005148 RMS 0.000001461 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.39D-09 DEPred=-3.30D-09 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.03D-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 --- 0.00126 0.00323 0.00346 0.00545 0.00714 Eigenvalues --- 0.00766 0.00951 0.01298 0.01425 0.01500 Eigenvalues --- 0.01752 0.01819 0.01839 0.02085 0.02100 Eigenvalues --- 0.02145 0.02152 0.02159 0.02168 0.02189 Eigenvalues --- 0.02194 0.02206 0.02215 0.02216 0.02221 Eigenvalues --- 0.02247 0.02254 0.02277 0.02287 0.02302 Eigenvalues --- 0.02448 0.02475 0.02509 0.02759 0.03817 Eigenvalues --- 0.04485 0.04914 0.05142 0.05377 0.05557 Eigenvalues --- 0.05617 0.05693 0.05998 0.06512 0.06651 Eigenvalues --- 0.07386 0.07948 0.08358 0.09313 0.12778 Eigenvalues --- 0.14748 0.15472 0.15906 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16032 0.16104 0.16192 0.16337 0.17016 Eigenvalues --- 0.17640 0.19253 0.20213 0.21942 0.22356 Eigenvalues --- 0.22726 0.23011 0.23486 0.23921 0.24129 Eigenvalues --- 0.24355 0.24714 0.24764 0.25001 0.25105 Eigenvalues --- 0.25143 0.25270 0.25880 0.26129 0.27167 Eigenvalues --- 0.27627 0.28821 0.29026 0.29960 0.31146 Eigenvalues --- 0.31652 0.32663 0.33640 0.34005 0.34512 Eigenvalues --- 0.34551 0.34640 0.34682 0.34908 0.35172 Eigenvalues --- 0.35462 0.35495 0.35504 0.35599 0.35636 Eigenvalues --- 0.35686 0.35831 0.35926 0.36042 0.36066 Eigenvalues --- 0.36838 0.39778 0.40778 0.41973 0.42645 Eigenvalues --- 0.43060 0.43292 0.44775 0.45689 0.46608 Eigenvalues --- 0.46664 0.46888 0.47644 0.47691 0.47855 Eigenvalues --- 0.48538 0.49043 0.49613 0.50988 0.52399 Eigenvalues --- 0.52893 0.53498 0.55330 0.56940 0.61610 Eigenvalues --- 0.63638 0.67462 1.29338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.78969193D-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: 0.91011 0.08989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29841 -0.00000 0.00000 -0.00002 -0.00001 3.29840 R2 3.24247 0.00000 -0.00000 0.00001 0.00001 3.24248 R3 2.55604 -0.00000 0.00000 -0.00001 -0.00001 2.55603 R4 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R5 2.65760 0.00000 -0.00000 0.00001 0.00001 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55749 -0.00000 -0.00000 0.00001 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45115 0.00000 -0.00000 0.00000 0.00000 2.45116 R11 2.60625 -0.00000 0.00000 -0.00001 -0.00001 2.60625 R12 2.49809 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00001 -0.00000 2.56109 R15 2.19190 0.00000 0.00000 -0.00000 0.00000 2.19190 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92711 0.00000 -0.00000 0.00001 0.00001 2.92712 R18 2.90267 0.00000 -0.00000 0.00001 0.00001 2.90268 R19 2.89530 0.00000 -0.00000 0.00001 0.00001 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06636 -0.00000 -0.00000 -0.00000 -0.00000 2.06636 R22 2.06297 -0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63386 0.00000 -0.00000 0.00001 0.00001 2.63387 R25 2.63587 -0.00000 0.00000 -0.00001 -0.00001 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61507 -0.00000 -0.00000 -0.00001 -0.00001 2.61506 R30 2.62794 0.00000 -0.00000 0.00001 0.00001 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78869 0.00000 0.00000 0.00001 0.00001 2.78870 R34 2.61916 0.00001 0.00000 0.00001 0.00001 2.61917 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61728 -0.00000 0.00000 -0.00001 -0.00001 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R42 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64525 0.00000 0.00000 0.00001 0.00001 2.64525 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71237 -0.00000 -0.00000 -0.00000 -0.00000 2.71237 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87536 -0.00000 -0.00000 -0.00001 -0.00001 1.87535 A3 2.09735 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26798 -0.00000 0.00000 -0.00001 -0.00001 2.26797 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79197 -0.00000 -0.00000 -0.00001 -0.00001 1.79196 A8 1.79103 -0.00000 -0.00000 0.00000 -0.00000 1.79103 A9 1.87548 -0.00000 0.00000 -0.00001 -0.00001 1.87547 A10 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92942 0.00000 0.00000 0.00002 0.00002 1.92944 A12 1.92494 -0.00000 -0.00000 -0.00000 -0.00000 1.92494 A13 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A15 1.94477 0.00000 0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 -0.00000 0.00001 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 -0.00000 0.00001 0.00001 1.93229 A22 1.89696 0.00000 0.00000 0.00001 0.00001 1.89697 A23 1.87814 -0.00000 0.00000 -0.00001 -0.00001 1.87813 A24 1.89977 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A25 1.94851 -0.00000 0.00000 -0.00001 -0.00001 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14517 -0.00000 0.00000 -0.00001 -0.00001 2.14515 A28 2.10666 0.00000 -0.00000 0.00001 0.00001 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00001 -0.00000 1.92865 A32 1.91865 -0.00000 -0.00000 -0.00000 -0.00000 1.91865 A33 1.90038 0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89808 0.00000 -0.00000 0.00001 0.00001 1.89809 A35 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11353 0.00000 -0.00000 0.00001 0.00001 2.11354 A38 2.18387 -0.00000 0.00000 -0.00001 -0.00001 2.18386 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04221 0.00000 -0.00000 0.00001 0.00001 2.04221 A41 2.15870 -0.00000 0.00000 -0.00001 -0.00001 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 -0.00000 0.00000 0.00000 2.09110 A45 2.00365 0.00000 -0.00000 0.00000 0.00000 2.00366 A46 2.07340 0.00000 -0.00000 0.00001 0.00000 2.07341 A47 2.20604 -0.00000 0.00000 -0.00001 -0.00001 2.20604 A48 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A49 2.11182 0.00000 0.00000 0.00001 0.00001 2.11183 A50 2.12472 -0.00000 -0.00000 -0.00001 -0.00001 2.12471 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 0.00000 2.09647 A54 1.92782 0.00000 0.00000 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0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00001 -0.00001 -3.13998 D119 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D120 -0.00510 -0.00000 0.00000 -0.00001 -0.00001 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 -0.00000 0.00001 0.00001 -3.14116 D123 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D124 -0.00150 0.00000 -0.00000 0.00001 0.00001 -0.00149 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.583795D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760991 -1.705535 2.595680 2 9 0 -3.549862 -0.990274 1.769143 3 9 0 -6.992523 -0.954787 -1.395902 4 8 0 -0.814906 0.233590 -1.268197 5 7 0 -2.115222 2.018391 0.699899 6 7 0 1.554676 -1.054376 0.250359 7 7 0 -1.846307 2.725113 -0.422527 8 7 0 -3.654678 3.571805 0.625282 9 7 0 8.629465 0.996619 -1.668708 10 6 0 -1.513380 -0.223603 -0.136419 11 6 0 -0.879287 -1.582900 0.286737 12 6 0 -1.363389 0.816487 1.001565 13 6 0 -2.998614 -0.432860 -0.467605 14 6 0 -0.818265 -2.562417 -0.889800 15 6 0 0.488374 -1.411257 0.896965 16 6 0 -3.943185 -0.800916 0.488928 17 6 0 -3.470827 -0.251686 -1.767512 18 6 0 2.657444 -0.985966 1.075779 19 6 0 -5.286578 -0.982403 0.210823 20 6 0 -4.810242 -0.423456 -2.099731 21 6 0 -3.199246 2.529277 1.301082 22 6 0 2.415478 -1.303176 2.383780 23 6 0 -5.696072 -0.785879 -1.098642 24 6 0 3.952182 -0.574302 0.499652 25 6 0 -2.796463 3.644197 -0.421131 26 6 0 5.150522 -0.725384 1.208382 27 6 0 3.987692 -0.017366 -0.784505 28 6 0 6.355388 -0.321029 0.656568 29 6 0 5.187294 0.388479 -1.347639 30 6 0 6.376819 0.239187 -0.626070 31 6 0 7.622624 0.657847 -1.202999 32 1 0 -1.531808 -1.999928 1.058732 33 1 0 -0.308686 1.079641 1.102097 34 1 0 -1.729398 0.428548 1.951048 35 1 0 -0.158172 -2.178105 -1.668118 36 1 0 -1.813836 -2.714033 -1.313560 37 1 0 -0.436489 -3.528280 -0.550841 38 1 0 -1.009661 1.181080 -1.367981 39 1 0 -2.757283 0.025119 -2.533739 40 1 0 -5.983805 -1.264806 0.989139 41 1 0 -5.164407 -0.280396 -3.113249 42 1 0 -3.607960 2.119733 2.213416 43 1 0 3.100181 -1.310061 3.218790 44 1 0 -2.864922 4.390563 -1.199246 45 1 0 5.151532 -1.173386 2.195826 46 1 0 3.060971 0.095020 -1.334524 47 1 0 7.278822 -0.442724 1.211071 48 1 0 5.206616 0.821413 -2.341323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447270 0.000000 3 F 8.752904 4.676611 0.000000 4 O 4.601435 4.266527 6.292178 0.000000 5 N 5.072889 3.500505 6.084426 2.957995 0.000000 6 N 2.560170 5.326079 8.704867 3.095123 4.807508 7 N 5.961393 4.637846 6.400989 2.826063 1.353370 8 N 7.157578 4.704463 5.976323 4.774227 2.188285 9 N 9.348771 12.810252 15.745759 9.483606 11.050005 10 C 3.851395 2.892439 5.669386 1.406348 2.467424 11 C 2.834920 3.111383 6.371613 2.391986 3.829821 12 C 3.662620 2.938405 6.369648 2.406746 1.449423 13 C 5.013785 2.370153 4.133456 2.419438 2.855184 14 C 3.921334 4.123497 6.400163 2.821498 5.019266 15 C 1.745437 4.152742 7.837693 3.015292 4.310456 16 C 5.233165 1.352594 3.588137 3.734142 3.366667 17 C 6.249752 3.613819 3.610373 2.745673 3.616494 18 C 2.534642 6.245912 9.961529 4.363343 5.652061 19 C 6.540914 2.333368 2.343625 4.864359 4.393342 20 C 7.397922 4.108288 2.353729 4.133505 4.589518 21 C 5.940799 3.567807 5.813895 4.190042 1.340722 22 C 1.715844 6.005078 10.144844 5.112140 5.864768 23 C 7.495829 3.587783 1.340775 4.989373 4.890927 24 C 3.982049 7.620059 11.114156 5.148118 6.601178 25 C 7.097623 5.181045 6.301409 4.034393 2.089029 26 C 4.706726 8.722460 12.421292 6.529887 7.783181 27 C 4.968618 8.017630 11.037106 4.833414 6.602524 28 C 6.080648 9.989979 13.519653 7.444827 8.787832 29 C 6.287035 9.378336 12.253761 6.004725 7.757304 30 C 6.760113 10.285310 13.444610 7.220338 8.777159 31 C 8.191309 11.677944 14.705113 8.448442 10.014876 32 H 2.775933 2.365719 6.077578 3.304111 4.076275 33 H 3.336495 3.903168 7.419742 2.567168 2.075232 34 H 3.342439 2.315218 6.388754 3.352290 2.059571 35 H 4.387272 4.972853 6.948307 2.531306 5.200782 36 H 4.788419 3.935503 5.469967 3.112620 5.151765 37 H 3.828440 4.638630 7.093559 3.848307 5.928579 38 H 5.213287 4.583551 6.352743 0.972432 2.489875 39 H 6.456342 4.491547 4.493568 2.327634 3.852504 40 H 6.947481 2.570574 2.608073 5.835946 5.082221 41 H 8.350643 5.191188 2.597324 4.752532 5.396485 42 H 5.819496 3.142117 5.825386 4.845648 2.128208 43 H 2.452851 6.813722 11.103346 6.151733 6.680107 44 H 8.044322 6.183355 6.756370 4.635487 3.129856 45 H 4.440711 8.713773 12.665953 7.041124 8.076568 46 H 4.896775 7.383340 10.108344 3.878921 5.884828 47 H 6.781884 10.856871 14.516536 8.491915 9.724528 48 H 7.107956 9.841445 12.363968 6.144581 8.018173 6 7 8 9 10 6 N 0.000000 7 N 5.128742 0.000000 8 N 6.977069 2.254994 0.000000 9 N 7.611967 10.690297 12.759081 0.000000 10 C 3.201991 2.981212 4.423853 10.330255 0.000000 11 C 2.490950 4.471818 5.864162 10.044603 1.558468 12 C 3.546765 2.429835 3.603245 10.345044 1.548966 13 C 4.651258 3.361939 4.202638 11.777023 1.536031 14 C 3.033973 5.406772 6.925994 10.125860 2.553589 15 C 1.297098 4.929639 6.486108 8.868930 2.546649 16 C 5.508868 4.202443 4.384349 12.882471 2.574548 17 C 5.474650 3.648202 4.514239 12.164912 2.548107 18 C 1.379166 6.025015 7.798662 6.864976 4.409807 19 C 6.841747 5.097281 4.855480 14.181164 3.864373 20 C 6.814188 4.638040 4.972237 13.521395 3.842374 21 C 6.045359 2.199914 1.323250 12.291750 3.533681 22 C 2.313951 6.501175 7.981513 7.766940 4.790909 23 C 7.380057 5.254036 5.111616 14.447259 4.328619 24 C 2.457775 6.734911 8.664313 5.389486 5.513615 25 C 6.438936 1.321935 1.355269 11.794827 4.085002 26 C 3.735794 7.970032 9.815162 4.831769 6.816735 27 C 2.840053 6.456606 8.560110 4.832808 5.542955 28 C 4.873360 8.815397 10.740417 3.509207 7.909224 29 C 4.222718 7.469085 9.602419 3.510194 6.836720 30 C 5.068974 8.593082 10.644396 2.595229 7.918913 31 C 6.470236 9.723342 11.790306 1.159906 9.240191 32 H 3.327750 4.961759 5.978183 10.939365 2.141041 33 H 2.958311 2.719620 4.199274 9.358141 2.164175 34 H 3.984539 3.304805 3.917196 10.987784 2.197609 35 H 2.806629 5.333184 7.109621 9.343524 2.828917 36 H 4.067821 5.511743 6.830781 11.088625 2.770952 37 H 3.275188 6.411628 7.883604 10.193913 3.500332 38 H 3.767242 1.994466 4.084700 9.645580 1.934842 39 H 5.244949 3.546415 4.833603 11.460808 2.712250 40 H 7.577517 5.918711 5.380523 15.024176 4.726064 41 H 7.553740 5.223300 5.576321 13.927971 4.711130 42 H 6.370351 3.227708 2.152409 12.887468 3.924310 43 H 3.356419 7.349119 8.728518 7.731843 5.807130 44 H 7.161115 2.101093 2.150112 11.994173 4.924104 45 H 4.091012 8.427563 10.125847 5.633788 7.124781 46 H 2.470201 5.641853 7.812094 5.650901 4.739374 47 H 5.836346 9.796520 11.661948 3.491285 8.897560 48 H 4.855108 7.553117 9.741044 3.492707 7.149267 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528496 0.000000 14 C 1.532128 3.910424 3.076878 0.000000 15 C 1.507427 2.898760 3.870193 2.494995 0.000000 16 C 3.168573 3.087740 1.393785 3.843033 4.491962 17 C 3.564849 3.640066 1.394836 3.625733 4.911141 18 C 3.672518 4.406977 5.888884 4.292931 2.217592 19 C 4.448660 4.387789 2.448886 4.865556 5.831361 20 C 4.742568 4.799615 2.438426 4.687747 6.166950 21 C 4.829193 2.528583 3.455830 6.032775 5.411992 22 C 3.915522 4.547892 6.180634 4.770650 2.436397 23 C 5.075031 5.074505 2.792689 5.195450 6.528470 24 C 4.940212 5.517382 7.019199 5.351667 3.585571 25 C 5.612413 3.474724 4.082330 6.531077 6.171316 26 C 6.159819 6.697102 8.324838 6.588132 4.722609 27 C 5.223595 5.702581 7.005821 5.439264 4.124985 28 C 7.353204 7.809768 9.421975 7.673094 5.972289 29 C 6.584902 6.972331 8.273944 6.707022 5.509732 30 C 7.536862 7.930529 9.400824 7.725786 6.302173 31 C 8.917553 9.253848 10.702390 9.039734 7.719363 32 H 1.093469 2.822026 2.633804 2.149957 2.110412 33 H 2.842450 1.091675 3.462273 4.182333 2.623348 34 H 2.745641 1.089026 2.864056 4.224506 3.068304 35 H 2.166965 4.188955 3.543335 1.090503 2.754220 36 H 2.171127 4.245855 2.706121 1.092576 3.447291 37 H 2.163819 4.705966 4.019084 1.092492 2.726408 38 H 3.224077 2.423386 2.715034 3.778764 3.754237 39 H 3.750690 3.881698 2.129999 3.627350 4.936313 40 H 5.162427 5.067562 3.424267 5.647744 6.474492 41 H 5.623049 5.708117 3.422476 5.388905 7.022435 42 H 4.986706 2.864460 3.751654 6.271752 5.566047 43 H 4.950510 5.418648 7.180131 5.814046 3.496091 44 H 6.467855 4.457823 4.880428 7.254549 7.021382 45 H 6.339014 6.915927 8.606225 6.862140 4.846511 46 H 4.579250 5.054976 6.144003 4.723158 3.723797 47 H 8.289098 8.735978 10.413632 8.629576 6.866361 48 H 7.051641 7.371560 8.509396 7.060907 6.142730 16 17 18 19 20 16 C 0.000000 17 C 2.369873 0.000000 18 C 6.629250 6.795527 0.000000 19 C 1.383830 2.782932 7.990974 0.000000 20 C 2.755979 1.390651 8.134287 2.424454 0.000000 21 C 3.507595 4.150154 6.834363 4.228181 4.783248 22 C 6.653971 7.279247 1.367492 8.009139 8.549083 23 C 2.364999 2.384212 8.634199 1.386003 1.385000 24 C 7.898626 7.768216 1.475715 9.252279 9.141096 25 C 4.679979 4.176770 7.309190 5.292019 4.839298 26 C 9.122436 9.132798 2.510164 10.487814 10.500077 27 C 8.070588 7.526667 2.483627 9.377316 8.904964 28 C 10.311111 10.121041 3.780564 11.669253 11.501260 29 C 9.388999 8.691902 3.763270 10.677552 10.058609 30 C 10.432043 9.925723 4.269782 11.757019 11.303146 31 C 11.779582 11.144980 5.705082 13.089569 12.511975 32 H 2.752643 3.847571 4.310249 3.981533 4.817601 33 H 4.137880 4.472831 3.614603 5.461301 5.724946 34 H 2.924078 4.162089 4.691624 4.203891 5.160070 35 H 4.569007 3.833361 4.108268 5.591125 4.990676 36 H 3.382767 3.002473 5.356072 4.169199 3.852696 37 H 4.562516 4.628560 4.322230 5.530370 5.582895 38 H 3.997747 2.875722 4.910776 5.046315 4.189798 39 H 3.350405 1.082990 6.585605 3.865883 2.145746 40 H 2.151635 3.865307 8.646181 1.082429 3.409727 41 H 3.839011 2.163342 8.900964 3.399588 1.083106 42 H 3.408287 4.635755 7.084834 4.056031 5.149420 43 H 7.571023 8.316340 2.212136 8.915882 9.573272 44 H 5.564533 4.715986 8.036127 6.059825 5.269717 45 H 9.261000 9.534288 2.740457 10.626893 10.874335 46 H 7.292865 6.555308 2.672251 8.557483 7.925299 47 H 11.250922 11.156317 4.655164 12.616697 12.534244 48 H 9.713966 8.762352 4.630495 10.948714 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883681 0.000000 23 C 4.794066 8.842630 0.000000 24 C 7.836927 2.538239 9.782031 0.000000 25 C 2.090765 7.714166 5.337821 8.011728 0.000000 26 C 8.962145 3.032469 11.089393 1.400408 9.214289 27 C 7.904881 3.763402 9.719290 1.400178 7.717762 28 C 9.991530 4.412569 12.187475 2.421604 10.031990 29 C 9.051674 4.946529 10.949374 2.421763 8.671707 30 C 10.032919 5.208676 12.125543 2.794258 9.786991 31 C 11.264349 6.620043 13.397123 4.229581 10.866783 32 H 4.832471 4.221645 4.844509 5.693780 5.970384 33 H 3.239812 3.839479 6.111248 4.610148 3.884096 34 H 2.644990 4.512884 5.148781 5.949169 4.135971 35 H 6.342218 4.879247 5.738548 4.915936 6.512661 36 H 6.020632 5.792058 4.340015 6.411953 6.495312 37 H 6.910603 4.657983 5.956850 5.393510 7.551869 38 H 3.706185 5.654982 5.089589 5.584739 3.186868 39 H 4.601303 7.259739 3.369526 7.387671 4.190748 40 H 4.716581 8.514367 2.161248 9.971972 6.020491 41 H 5.589494 9.419027 2.144020 9.810792 5.315740 42 H 1.080336 6.930161 4.875708 8.206738 3.150135 43 H 7.622395 1.079864 9.812699 2.942950 8.518456 44 H 3.134932 8.552156 5.900939 8.602851 1.080376 45 H 9.178550 2.745572 11.343465 2.162024 9.655474 46 H 7.215424 4.024599 8.804398 2.146264 6.909448 47 H 10.891777 5.076194 13.183339 3.404404 10.994470 48 H 9.318929 5.884805 11.090368 3.404815 8.700835 26 27 28 29 30 26 C 0.000000 27 C 2.413517 0.000000 28 C 1.385533 2.788348 0.000000 29 C 2.788420 1.385957 2.425838 0.000000 30 C 2.408198 2.408080 1.399808 1.399257 0.000000 31 C 3.720131 3.720723 2.453992 2.454447 1.435324 32 H 6.804440 6.147598 8.073927 7.526052 8.390386 33 H 5.750858 4.818875 6.824240 6.056790 6.956213 34 H 7.015442 6.353520 8.222002 7.663131 8.508123 35 H 6.210225 4.757915 7.160961 5.938356 7.045230 36 H 7.669237 6.419473 8.737510 7.657844 8.733898 37 H 6.493519 5.652830 7.607489 6.899480 7.785925 38 H 6.944071 5.172065 7.784541 6.247471 7.483160 39 H 8.780667 6.968236 9.661193 8.040844 9.333640 40 H 11.149542 10.204542 12.379701 11.532014 12.556111 41 H 11.192510 9.447389 12.121009 10.522476 11.817611 42 H 9.263681 8.440891 10.375422 9.645457 10.549642 43 H 2.930441 4.299431 4.259053 5.300316 5.283888 44 H 9.809023 8.158442 10.519376 8.993158 10.147524 45 H 1.084321 3.401952 2.131923 3.872576 3.385230 46 H 3.391999 1.083496 3.871786 2.146519 3.393750 47 H 2.146990 3.872311 1.083981 3.407695 2.157243 48 H 3.872484 2.147791 3.407668 1.084072 2.156491 31 32 33 34 35 31 C 0.000000 32 H 9.797083 0.000000 33 H 8.270251 3.313858 0.000000 34 H 9.872229 2.594758 1.778500 0.000000 35 H 8.294561 3.058486 4.278979 4.728823 0.000000 36 H 10.021406 2.493442 4.742661 4.532175 1.775994 37 H 9.104849 2.475138 4.897088 4.856702 1.774469 38 H 8.649702 4.034896 2.569618 3.478545 3.478397 39 H 10.483973 4.302145 4.508541 4.618725 3.515519 40 H 13.915350 4.512817 6.141349 4.678963 6.467854 41 H 12.962929 5.792926 6.572433 6.160276 5.545457 42 H 11.829413 4.755555 3.633460 2.541247 6.740828 43 H 6.623999 5.157237 4.670272 5.287227 5.937360 44 H 11.132017 6.907535 4.774173 5.187613 7.119954 45 H 4.583854 6.829582 6.007192 7.069180 6.643228 46 H 4.598125 5.586600 4.273311 5.818407 3.954904 47 H 2.675292 8.948481 7.739493 9.080458 8.161505 48 H 2.675749 8.057711 6.507102 8.166216 6.183144 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.977634 4.813971 0.000000 39 H 3.143547 4.684508 2.397795 0.000000 40 H 4.979089 6.186079 6.023328 4.948234 0.000000 41 H 4.515285 6.282348 4.737488 2.494678 4.297682 42 H 6.246898 7.042684 4.523121 5.257997 4.312609 43 H 6.830878 5.624824 6.643422 8.317703 9.353726 44 H 7.182836 8.308176 3.710963 4.566132 6.819065 45 H 7.950203 6.657002 7.496968 9.292715 11.200901 46 H 5.626274 5.096537 4.213157 5.940966 9.436976 47 H 9.706134 8.494175 8.831037 10.722214 13.289934 48 H 7.927321 7.346447 6.302290 8.005923 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046198 0.000000 43 H 10.462235 7.600882 0.000000 44 H 5.546972 4.165937 9.359413 0.000000 45 H 11.636250 9.358079 2.296340 10.331872 0.000000 46 H 8.423874 7.820612 4.765339 7.320259 4.294493 47 H 13.174219 11.229109 4.716381 11.491990 2.455397 48 H 10.457915 10.006399 6.316257 8.899040 4.956609 46 47 48 46 H 0.000000 47 H 4.955753 0.000000 48 H 2.478928 4.302509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833481 0.0627588 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2655781315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2234504420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000013 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2596 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 0.000000812 -0.000003169 -0.000001721 2 9 0.000000120 -0.000001912 -0.000001727 3 9 0.000002052 0.000001759 0.000001241 4 8 0.000000178 0.000001566 0.000000663 5 7 0.000003472 -0.000003348 0.000000367 6 7 0.000002376 -0.000000128 -0.000003540 7 7 0.000002113 0.000000487 0.000003544 8 7 -0.000004312 -0.000001121 0.000005169 9 7 0.000001881 0.000002744 -0.000001296 10 6 0.000000103 0.000001582 -0.000000842 11 6 -0.000000212 -0.000001914 -0.000000825 12 6 -0.000001160 -0.000000180 0.000002759 13 6 0.000000988 0.000001417 -0.000001437 14 6 0.000000204 0.000000014 -0.000003685 15 6 -0.000001464 -0.000001129 0.000000370 16 6 -0.000003814 -0.000001444 0.000002089 17 6 -0.000000090 0.000001604 0.000001118 18 6 -0.000002436 -0.000001840 -0.000002900 19 6 0.000005052 -0.000000156 0.000003584 20 6 -0.000000673 0.000002724 0.000000809 21 6 -0.000000176 0.000002313 0.000003934 22 6 0.000000643 -0.000002900 -0.000001131 23 6 -0.000003886 0.000001929 -0.000003761 24 6 0.000000472 0.000000165 -0.000000255 25 6 -0.000000110 -0.000000672 0.000007880 26 6 0.000001329 -0.000002410 -0.000000130 27 6 0.000000263 0.000001490 -0.000003015 28 6 0.000001333 -0.000001669 0.000000922 29 6 -0.000001523 0.000001933 -0.000001556 30 6 0.000000273 0.000001458 -0.000002244 31 6 -0.000003896 -0.000000466 0.000001237 32 1 0.000000444 -0.000000422 -0.000002647 33 1 -0.000000043 -0.000001756 0.000001250 34 1 0.000000891 -0.000002373 0.000000920 35 1 -0.000000134 0.000002048 -0.000002738 36 1 0.000000263 0.000001782 -0.000002481 37 1 -0.000000635 0.000001009 -0.000003545 38 1 -0.000001594 0.000000961 0.000001767 39 1 -0.000000123 0.000003308 0.000000566 40 1 -0.000000766 -0.000001193 -0.000000618 41 1 -0.000000666 0.000003740 0.000000380 42 1 0.000001361 -0.000002526 0.000002991 43 1 0.000000598 -0.000004182 -0.000002028 44 1 0.000000343 0.000000954 0.000005790 45 1 0.000000377 -0.000002513 -0.000003204 46 1 0.000000224 0.000001524 -0.000000040 47 1 0.000000119 -0.000001703 -0.000001927 48 1 -0.000000569 0.000002616 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007880 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003167 RMS 0.000000766 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= -1.73D-09 DEPred=-1.58D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.53D-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 --- 0.00154 0.00321 0.00347 0.00543 0.00700 Eigenvalues --- 0.00755 0.00941 0.01270 0.01336 0.01504 Eigenvalues --- 0.01699 0.01821 0.01841 0.02086 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02188 0.02191 Eigenvalues --- 0.02199 0.02207 0.02215 0.02216 0.02220 Eigenvalues --- 0.02247 0.02255 0.02278 0.02287 0.02302 Eigenvalues --- 0.02456 0.02469 0.02512 0.02771 0.03836 Eigenvalues --- 0.04832 0.04912 0.05213 0.05524 0.05617 Eigenvalues --- 0.05688 0.05965 0.06193 0.06486 0.06711 Eigenvalues --- 0.07640 0.07941 0.08401 0.09293 0.12755 Eigenvalues --- 0.14681 0.15531 0.15916 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16072 0.16097 0.16268 0.16292 0.17203 Eigenvalues --- 0.17791 0.19233 0.20764 0.21998 0.22235 Eigenvalues --- 0.22769 0.22878 0.23394 0.23904 0.24117 Eigenvalues --- 0.24408 0.24698 0.24780 0.24991 0.25116 Eigenvalues --- 0.25176 0.25286 0.25864 0.26174 0.27119 Eigenvalues --- 0.27736 0.28832 0.29233 0.30162 0.31498 Eigenvalues --- 0.31766 0.32850 0.33811 0.33895 0.34513 Eigenvalues --- 0.34559 0.34628 0.34673 0.34905 0.35089 Eigenvalues --- 0.35475 0.35492 0.35523 0.35592 0.35664 Eigenvalues --- 0.35685 0.35758 0.35996 0.36052 0.36179 Eigenvalues --- 0.36536 0.40168 0.40579 0.41972 0.42656 Eigenvalues --- 0.42988 0.43620 0.44479 0.45596 0.46415 Eigenvalues --- 0.46664 0.46808 0.47642 0.47710 0.47813 Eigenvalues --- 0.48534 0.49082 0.49611 0.49752 0.52482 Eigenvalues --- 0.52865 0.53690 0.55296 0.56666 0.61531 Eigenvalues --- 0.63176 0.65732 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.34010922D-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= 1.54454243D-03 Quartic linear search produced a step of 0.07388. Iteration 1 RMS(Cart)= 0.00008907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00001 -0.00001 3.29839 R2 3.24248 -0.00000 0.00000 0.00000 0.00000 3.24248 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60625 -0.00000 -0.00000 -0.00000 -0.00001 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19190 0.00000 0.00000 0.00000 0.00000 2.19190 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92712 0.00000 0.00000 0.00000 0.00000 2.92712 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89531 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06636 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63387 0.00000 0.00000 0.00001 0.00001 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63585 R26 2.06075 0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61506 -0.00000 -0.00000 -0.00001 -0.00001 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61917 0.00000 0.00000 0.00001 0.00001 2.61917 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64595 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64525 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71237 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56168 A2 1.87535 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-0.00000 -3.13999 D119 3.13359 -0.00000 -0.00000 -0.00001 -0.00001 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00001 -0.00001 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000501 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-4.592779D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705513 2.595690 2 9 0 -3.549852 -0.990196 1.769166 3 9 0 -6.992523 -0.954748 -1.395864 4 8 0 -0.814904 0.233587 -1.268213 5 7 0 -2.115236 2.018395 0.699869 6 7 0 1.554687 -1.054365 0.250364 7 7 0 -1.846374 2.725093 -0.422584 8 7 0 -3.654792 3.571715 0.625215 9 7 0 8.629488 0.996627 -1.668671 10 6 0 -1.513369 -0.223594 -0.136423 11 6 0 -0.879274 -1.582886 0.286748 12 6 0 -1.363372 0.816516 1.001544 13 6 0 -2.998606 -0.432848 -0.467600 14 6 0 -0.818247 -2.562421 -0.889776 15 6 0 0.488384 -1.411236 0.896979 16 6 0 -3.943179 -0.800867 0.488951 17 6 0 -3.470820 -0.251701 -1.767509 18 6 0 2.657457 -0.985963 1.075779 19 6 0 -5.286572 -0.982342 0.210854 20 6 0 -4.810241 -0.423463 -2.099720 21 6 0 -3.199280 2.529246 1.301052 22 6 0 2.415501 -1.303179 2.383781 23 6 0 -5.696070 -0.785847 -1.098619 24 6 0 3.952199 -0.574304 0.499654 25 6 0 -2.796587 3.644118 -0.421204 26 6 0 5.150552 -0.725531 1.208333 27 6 0 3.987697 -0.017232 -0.784447 28 6 0 6.355420 -0.321177 0.656528 29 6 0 5.187302 0.388613 -1.347571 30 6 0 6.376839 0.239181 -0.626051 31 6 0 7.622648 0.657842 -1.202967 32 1 0 -1.531796 -1.999904 1.058747 33 1 0 -0.308671 1.079686 1.102050 34 1 0 -1.729357 0.428586 1.951039 35 1 0 -0.158116 -2.178141 -1.668078 36 1 0 -1.813809 -2.714010 -1.313564 37 1 0 -0.436516 -3.528291 -0.550788 38 1 0 -1.009706 1.181065 -1.368029 39 1 0 -2.757273 0.025075 -2.533743 40 1 0 -5.983806 -1.264716 0.989174 41 1 0 -5.164407 -0.280426 -3.113242 42 1 0 -3.607954 2.119718 2.213409 43 1 0 3.100213 -1.310071 3.218783 44 1 0 -2.865098 4.390448 -1.199350 45 1 0 5.151563 -1.173651 2.195722 46 1 0 3.060964 0.095259 -1.334424 47 1 0 7.278867 -0.442983 1.210986 48 1 0 5.206618 0.821653 -2.341210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447283 0.000000 3 F 8.752908 4.676608 0.000000 4 O 4.601452 4.266528 6.292171 0.000000 5 N 5.072909 3.500448 6.084374 2.957998 0.000000 6 N 2.560170 5.326086 8.704872 3.095135 4.807519 7 N 5.961434 4.637777 6.400887 2.826061 1.353370 8 N 7.157597 4.704324 5.976126 4.774215 2.188288 9 N 9.348760 12.810250 15.745778 9.483625 11.050027 10 C 3.851405 2.892440 5.669383 1.406348 2.467416 11 C 2.834920 3.111403 6.371621 2.391992 3.829817 12 C 3.662639 2.938392 6.369638 2.406745 1.449421 13 C 5.013793 2.370155 4.133452 2.419436 2.855157 14 C 3.921328 4.123534 6.400190 2.821505 5.019266 15 C 1.745434 4.152750 7.837697 3.015305 4.310460 16 C 5.233174 1.352591 3.588134 3.734143 3.366615 17 C 6.249755 3.613819 3.610372 2.745668 3.616476 18 C 2.534640 6.245917 9.961532 4.363358 5.652086 19 C 6.540920 2.333366 2.343624 4.864353 4.393282 20 C 7.397928 4.108290 2.353728 4.133501 4.589490 21 C 5.940804 3.567703 5.813800 4.190038 1.340724 22 C 1.715845 6.005093 10.144853 5.112165 5.864810 23 C 7.495836 3.587785 1.340774 4.989367 4.890879 24 C 3.982047 7.620065 11.114165 5.148137 6.601208 25 C 7.097654 5.180926 6.301223 4.034379 2.089024 26 C 4.706721 8.722477 12.421298 6.529920 7.783273 27 C 4.968616 8.017620 11.037119 4.833417 6.602482 28 C 6.080640 9.989993 13.519665 7.444861 8.787918 29 C 6.287031 9.378327 12.253779 6.004732 7.757272 30 C 6.760104 10.285311 13.444625 7.220359 8.777187 31 C 8.191297 11.677943 14.705131 8.448463 10.014903 32 H 2.775934 2.365746 6.077582 3.304113 4.076264 33 H 3.336542 3.903166 7.419729 2.567158 2.075235 34 H 3.342435 2.315214 6.388763 3.352288 2.059569 35 H 4.387241 4.972900 6.948375 2.531343 5.200809 36 H 4.788425 3.935556 5.469996 3.112587 5.151740 37 H 3.828434 4.638640 7.093554 3.848325 5.928573 38 H 5.213332 4.583525 6.352682 0.972432 2.489884 39 H 6.456339 4.491545 4.493570 2.327625 3.852504 40 H 6.947496 2.570580 2.608064 5.835945 5.082160 41 H 8.350648 5.191192 2.597327 4.752528 5.396466 42 H 5.819481 3.142020 5.825333 4.845649 2.128209 43 H 2.452856 6.813741 11.103358 6.151761 6.680159 44 H 8.044359 6.183228 6.756136 4.635464 3.129850 45 H 4.440701 8.713795 12.665949 7.041158 8.076702 46 H 4.896772 7.383317 10.108358 3.878901 5.884714 47 H 6.781879 10.856894 14.516548 8.491956 9.724649 48 H 7.107953 9.841430 12.363993 6.144580 8.018098 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977090 2.255001 0.000000 9 N 7.611969 10.690369 12.759174 0.000000 10 C 3.201992 2.981197 4.423816 10.330260 0.000000 11 C 2.490948 4.471814 5.864125 10.044606 1.558469 12 C 3.546764 2.429835 3.603241 10.345034 1.548967 13 C 4.651261 3.361883 4.202541 11.777034 1.536032 14 C 3.033969 5.406766 6.925952 10.125867 2.553595 15 C 1.297100 4.929661 6.486105 8.868931 2.546651 16 C 5.508876 4.202366 4.384199 12.882479 2.574551 17 C 5.474651 3.648144 4.514143 12.164931 2.548106 18 C 1.379163 6.025074 7.798713 6.864971 4.409811 19 C 6.841752 5.097184 4.855289 14.181172 3.864370 20 C 6.814194 4.637962 4.972100 13.521419 3.842375 21 C 6.045363 2.199916 1.323248 12.291782 3.533661 22 C 2.313953 6.501249 7.981579 7.766924 4.790924 23 C 7.380063 5.253939 5.111434 14.447276 4.328618 24 C 2.457777 6.734982 8.664383 5.389479 5.513622 25 C 6.438970 1.321936 1.355268 11.794938 4.084966 26 C 3.735784 7.970173 9.815315 4.831767 6.816755 27 C 2.840073 6.456599 8.560100 4.832803 5.542946 28 C 4.873354 8.815536 10.740574 3.509208 7.909244 29 C 4.222734 7.469092 9.602429 3.510189 6.836715 30 C 5.068976 8.593159 10.644485 2.595228 7.918919 31 C 6.470238 9.723420 11.790401 1.159906 9.240198 32 H 3.327748 4.961744 5.978127 10.939365 2.141040 33 H 2.958318 2.719633 4.199297 9.358123 2.164175 34 H 3.984518 3.304804 3.917189 10.987750 2.197610 35 H 2.806597 5.333214 7.109626 9.343508 2.828946 36 H 4.067808 5.511691 6.830696 11.088615 2.770938 37 H 3.275217 6.411626 7.883550 10.193967 3.500334 38 H 3.767287 1.994468 4.084692 9.645645 1.934837 39 H 5.244944 3.546382 4.833550 11.460828 2.712245 40 H 7.577530 5.918614 5.380320 15.024186 4.726067 41 H 7.553744 5.223230 5.576199 13.928000 4.711131 42 H 6.370338 3.227709 2.152405 12.887469 3.924297 43 H 3.356419 7.349206 8.728603 7.731813 5.807150 44 H 7.161156 2.101088 2.150111 11.994323 4.924060 45 H 4.090986 8.427744 10.126050 5.633791 7.124805 46 H 2.470235 5.641759 7.811998 5.650897 4.739346 47 H 5.836337 9.796697 11.662154 3.491286 8.897588 48 H 4.855131 7.553072 9.741000 3.492702 7.149255 11 12 13 14 15 11 C 0.000000 12 C 2.549983 0.000000 13 C 2.526499 2.528495 0.000000 14 C 1.532130 3.910431 3.076894 0.000000 15 C 1.507427 2.898761 3.870197 2.494996 0.000000 16 C 3.168588 3.087731 1.393789 3.843067 4.491970 17 C 3.564847 3.640066 1.394834 3.625739 4.911142 18 C 3.672513 4.406984 5.888888 4.292918 2.217589 19 C 4.448672 4.387776 2.448883 4.865590 5.831367 20 C 4.742572 4.799614 2.438427 4.687763 6.166955 21 C 4.829169 2.528578 3.455779 6.032754 5.411982 22 C 3.915524 4.547919 6.180647 4.770638 2.436398 23 C 5.075040 5.074497 2.792687 5.195478 6.528476 24 C 4.940212 5.517388 7.019208 5.351661 3.585573 25 C 5.612385 3.474716 4.082232 6.531043 6.171325 26 C 6.159803 6.697154 8.324854 6.588079 4.722599 27 C 5.223614 5.702529 7.005823 5.439317 4.125001 28 C 7.353194 7.809810 9.421993 7.673053 5.972283 29 C 6.584919 6.972286 8.273949 6.707071 5.509745 30 C 7.536864 7.930526 9.400835 7.725787 6.302174 31 C 8.917555 9.253842 10.702402 9.039739 7.719364 32 H 1.093468 2.822032 2.633805 2.149958 2.110410 33 H 2.842463 1.091675 3.462270 4.182342 2.623365 34 H 2.745637 1.089026 2.864067 4.224509 3.068284 35 H 2.166967 4.188973 3.543385 1.090503 2.754201 36 H 2.171128 4.245849 2.706122 1.092575 3.447291 37 H 2.163817 4.705970 4.019079 1.092491 2.726425 38 H 3.224085 2.423397 2.714997 3.778765 3.754273 39 H 3.750678 3.881700 2.129995 3.627338 4.936308 40 H 5.162449 5.067553 3.424269 5.647787 6.474505 41 H 5.623051 5.708119 3.422477 5.388915 7.022440 42 H 4.986681 2.864455 3.751628 6.271734 5.566023 43 H 4.950513 5.418682 7.180149 5.814032 3.496092 44 H 6.467821 4.457814 4.880315 7.254504 7.021394 45 H 6.338979 6.916011 8.606238 6.862042 4.846485 46 H 4.579285 5.054870 6.143995 4.723267 3.723823 47 H 8.289081 8.736046 10.413655 8.629512 6.866351 48 H 7.051670 7.371485 8.509400 7.060992 6.142751 16 17 18 19 20 16 C 0.000000 17 C 2.369877 0.000000 18 C 6.629255 6.795528 0.000000 19 C 1.383826 2.782931 7.990976 0.000000 20 C 2.755984 1.390652 8.134292 2.424456 0.000000 21 C 3.507499 4.150117 6.834385 4.228070 4.783193 22 C 6.653984 7.279257 1.367493 8.009149 8.549095 23 C 2.365001 2.384211 8.634203 1.386007 1.384998 24 C 7.898635 7.768224 1.475717 9.252285 9.141107 25 C 4.679845 4.176666 7.309255 5.291848 4.839156 26 C 9.122452 9.132809 2.510163 10.487825 10.500088 27 C 8.070590 7.526677 2.483630 9.377319 8.904980 28 C 10.311127 10.121057 3.780562 11.669265 11.501276 29 C 9.389002 8.691918 3.763270 10.677558 10.058631 30 C 10.432052 9.925739 4.269779 11.757027 11.303166 31 C 11.779591 11.144999 5.705077 13.089577 12.511998 32 H 2.752658 3.847564 4.310244 3.981544 4.817601 33 H 4.137876 4.472823 3.614625 5.461290 5.724938 34 H 2.924083 4.162101 4.691606 4.203896 5.160085 35 H 4.569066 3.833415 4.108222 5.591188 4.990739 36 H 3.382808 3.002451 5.356055 4.169244 3.852694 37 H 4.562520 4.628548 4.322247 5.530371 5.582886 38 H 3.997711 2.875671 4.910834 5.046263 4.189742 39 H 3.350408 1.082991 6.585601 3.865883 2.145749 40 H 2.151636 3.865307 8.646191 1.082430 3.409726 41 H 3.839017 2.163345 8.900968 3.399591 1.083106 42 H 3.408217 4.635746 7.084831 4.055954 5.149402 43 H 7.571040 8.316354 2.212136 8.915897 9.573288 44 H 5.564384 4.715851 8.036207 6.059627 5.269533 45 H 9.261014 9.534290 2.740450 10.626898 10.874335 46 H 7.292857 6.555315 2.672254 8.557480 7.925315 47 H 11.250944 11.156335 4.655163 12.616712 12.534261 48 H 9.713967 8.762371 4.630498 10.948719 10.096835 21 22 23 24 25 21 C 0.000000 22 C 6.883717 0.000000 23 C 4.793977 8.842642 0.000000 24 C 7.836958 2.538235 9.782040 0.000000 25 C 2.090757 7.714244 5.337647 8.011815 0.000000 26 C 8.962246 3.032467 11.089403 1.400409 9.214459 27 C 7.904840 3.763393 9.719301 1.400180 7.717768 28 C 9.991628 4.412561 12.187488 2.421602 10.032164 29 C 9.051645 4.946517 10.949389 2.421762 8.671733 30 C 10.032955 5.208663 12.125557 2.794253 9.787099 31 C 11.264385 6.620026 13.397140 4.229574 10.866897 32 H 4.832434 4.221646 4.844516 5.693779 5.970339 33 H 3.239822 3.839531 6.111237 4.610160 3.884114 34 H 2.644982 4.512884 5.148793 5.949150 4.135961 35 H 6.342232 4.879203 5.738615 4.915897 6.512675 36 H 6.020588 5.792052 4.340041 6.411938 6.495225 37 H 6.910567 4.657984 5.956847 5.393541 7.551834 38 H 3.706186 5.655050 5.089531 5.584806 3.186856 39 H 4.601293 7.259744 3.369525 7.387676 4.190685 40 H 4.716461 8.514386 2.161247 9.971985 6.020315 41 H 5.589452 9.419039 2.144020 9.810805 5.315608 42 H 1.080335 6.930171 4.875660 8.206743 3.150127 43 H 7.622445 1.079864 9.812714 2.942940 8.518554 44 H 3.134925 8.552248 5.900726 8.602960 1.080376 45 H 9.178697 2.745575 11.343466 2.162022 9.655688 46 H 7.215309 4.024587 8.804408 2.146266 6.909362 47 H 10.891916 5.076191 13.183354 3.404403 10.994691 48 H 9.318855 5.884793 11.090387 3.404816 8.700806 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385532 2.788352 0.000000 29 C 2.788425 1.385955 2.425844 0.000000 30 C 2.408197 2.408078 1.399810 1.399257 0.000000 31 C 3.720127 3.720719 2.453990 2.454446 1.435322 32 H 6.804423 6.147614 8.073914 7.526066 8.390385 33 H 5.750932 4.818805 6.824296 6.056727 6.956208 34 H 7.015465 6.353452 8.222015 7.663068 8.508096 35 H 6.210135 4.757951 7.160885 5.938388 7.045205 36 H 7.669181 6.419505 8.737461 7.657871 8.733884 37 H 6.493481 5.652945 7.607470 6.899589 7.785969 38 H 6.944172 5.172091 7.784642 6.247505 7.483230 39 H 8.780674 6.968245 9.661206 8.040860 9.333656 40 H 11.149559 10.204549 12.379718 11.532022 12.556122 41 H 11.192520 9.447410 12.121026 10.522504 11.817634 42 H 9.263749 8.440830 10.375485 9.645405 10.549647 43 H 2.930441 4.299408 4.259042 5.300289 5.283863 44 H 9.809221 8.158467 10.519585 8.993209 10.147665 45 H 1.084320 3.401956 2.131925 3.872580 3.385233 46 H 3.392003 1.083495 3.871789 2.146519 3.393749 47 H 2.146990 3.872315 1.083981 3.407699 2.157245 48 H 3.872490 2.147791 3.407674 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270240 3.313878 0.000000 34 H 9.872199 2.594760 1.778501 0.000000 35 H 8.294541 3.058487 4.278985 4.728830 0.000000 36 H 10.021394 2.493459 4.742653 4.532182 1.775994 37 H 9.104898 2.475118 4.897109 4.856692 1.774471 38 H 8.649771 4.034896 2.569634 3.478554 3.478434 39 H 10.483993 4.302129 4.508530 4.618734 3.515559 40 H 13.915362 4.512841 6.141345 4.678973 6.467921 41 H 12.962958 5.792923 6.572425 6.160293 5.545518 42 H 11.829418 4.755519 3.633463 2.541238 6.740840 43 H 6.623969 5.157241 4.670331 5.287235 5.937311 44 H 11.132169 6.907481 4.774191 5.187602 7.119960 45 H 4.583854 6.829546 6.007313 7.069236 6.643090 46 H 4.598123 5.586629 4.273166 5.818295 3.955016 47 H 2.675289 8.948462 7.739582 9.080497 8.161403 48 H 2.675749 8.057736 6.506998 8.166128 6.183223 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813986 0.000000 39 H 3.143492 4.684488 2.397747 0.000000 40 H 4.979149 6.186088 6.023281 4.948234 0.000000 41 H 4.515271 6.282336 4.737432 2.494684 4.297681 42 H 6.246872 7.042643 4.523125 5.258007 4.312519 43 H 6.830873 5.624822 6.643496 8.317711 9.353749 44 H 7.182727 8.308133 3.710940 4.566039 6.818861 45 H 7.950108 6.656897 7.497083 9.292711 11.200915 46 H 5.626352 5.096721 4.213130 5.940974 9.436976 47 H 9.706064 8.494122 8.831155 10.722228 13.289957 48 H 7.927381 7.346604 6.302297 8.005945 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046193 0.000000 43 H 10.462249 7.600904 0.000000 44 H 5.546789 4.165930 9.359528 0.000000 45 H 11.636245 9.358191 2.296367 10.332114 0.000000 46 H 8.423899 7.820488 4.765311 7.320185 4.294493 47 H 13.174234 11.229211 4.716380 11.492250 2.455403 48 H 10.457953 10.006308 6.316226 8.899030 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627586 0.0596955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2683746471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262466603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000007 0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2383 721. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000001594 -0.000003952 -0.000001021 2 9 0.000000624 -0.000002130 -0.000000400 3 9 0.000000916 0.000001790 0.000000661 4 8 0.000000110 0.000001107 0.000001244 5 7 0.000002777 -0.000001331 0.000002881 6 7 0.000000278 0.000000316 -0.000002950 7 7 -0.000001319 0.000000947 0.000005260 8 7 -0.000000567 0.000000251 0.000005442 9 7 0.000001124 0.000002016 -0.000000740 10 6 -0.000000059 0.000000790 -0.000001356 11 6 -0.000000465 -0.000000524 -0.000001751 12 6 -0.000000236 -0.000001351 0.000002874 13 6 0.000000547 0.000000343 0.000001552 14 6 0.000000016 0.000001436 -0.000002143 15 6 -0.000000212 -0.000001064 -0.000002206 16 6 -0.000001318 -0.000000704 -0.000001324 17 6 -0.000000481 0.000001515 0.000000194 18 6 0.000000701 -0.000002524 -0.000001680 19 6 0.000001653 -0.000000313 0.000001123 20 6 -0.000000004 0.000002934 0.000000492 21 6 -0.000000747 -0.000001284 0.000003665 22 6 -0.000000622 -0.000002123 -0.000002075 23 6 -0.000002368 0.000001270 -0.000000565 24 6 -0.000000514 -0.000000159 -0.000001374 25 6 0.000000337 0.000000875 0.000003147 26 6 -0.000000152 -0.000002181 -0.000000960 27 6 0.000000031 0.000000361 0.000000023 28 6 0.000001666 -0.000000568 -0.000001574 29 6 -0.000000616 0.000002080 -0.000001644 30 6 0.000000039 0.000000181 -0.000000206 31 6 -0.000002156 0.000001021 -0.000000096 32 1 -0.000000377 -0.000000738 -0.000002311 33 1 0.000000079 -0.000001517 0.000001234 34 1 0.000000977 -0.000002404 0.000001132 35 1 -0.000000203 0.000002028 -0.000002829 36 1 -0.000000122 0.000001643 -0.000002695 37 1 -0.000000170 0.000000692 -0.000003831 38 1 -0.000000678 0.000001044 0.000001693 39 1 -0.000000711 0.000003135 0.000000473 40 1 -0.000000190 -0.000001032 -0.000000486 41 1 -0.000000470 0.000003773 0.000000655 42 1 0.000001270 -0.000003262 0.000003218 43 1 0.000000245 -0.000003903 -0.000001859 44 1 -0.000000055 0.000001540 0.000005933 45 1 0.000000512 -0.000002416 -0.000002804 46 1 -0.000000311 0.000001506 -0.000000390 47 1 0.000000020 -0.000001565 -0.000001934 48 1 -0.000000394 0.000002449 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000001767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001448 RMS 0.000000424 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= -3.98D-10 DEPred=-4.59D-10 R= 8.66D-01 Trust test= 8.66D-01 RLast= 3.28D-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 --- 0.00198 0.00312 0.00355 0.00548 0.00650 Eigenvalues --- 0.00754 0.00941 0.01194 0.01339 0.01510 Eigenvalues --- 0.01669 0.01818 0.01883 0.02089 0.02100 Eigenvalues --- 0.02152 0.02158 0.02185 0.02189 0.02195 Eigenvalues --- 0.02206 0.02213 0.02216 0.02219 0.02244 Eigenvalues --- 0.02251 0.02262 0.02278 0.02290 0.02303 Eigenvalues --- 0.02463 0.02483 0.02516 0.02775 0.03854 Eigenvalues --- 0.04908 0.05119 0.05258 0.05576 0.05617 Eigenvalues --- 0.05686 0.05913 0.06162 0.06489 0.06746 Eigenvalues --- 0.07609 0.08076 0.08482 0.09300 0.12733 Eigenvalues --- 0.14732 0.15503 0.15918 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16018 Eigenvalues --- 0.16025 0.16108 0.16186 0.16322 0.17127 Eigenvalues --- 0.17774 0.19171 0.20715 0.21998 0.22203 Eigenvalues --- 0.22752 0.23103 0.23311 0.23922 0.24035 Eigenvalues --- 0.24235 0.24641 0.24781 0.24920 0.25021 Eigenvalues --- 0.25169 0.25251 0.25881 0.26393 0.27417 Eigenvalues --- 0.27703 0.28874 0.29229 0.30570 0.31481 Eigenvalues --- 0.31883 0.32810 0.33646 0.33901 0.34513 Eigenvalues --- 0.34552 0.34629 0.34707 0.34858 0.35154 Eigenvalues --- 0.35439 0.35490 0.35519 0.35565 0.35641 Eigenvalues --- 0.35712 0.35806 0.35979 0.36075 0.36129 Eigenvalues --- 0.36395 0.40287 0.40567 0.41976 0.42639 Eigenvalues --- 0.43241 0.43554 0.44371 0.45636 0.46088 Eigenvalues --- 0.46710 0.46827 0.47476 0.47699 0.47734 Eigenvalues --- 0.48047 0.49053 0.49629 0.50037 0.52078 Eigenvalues --- 0.52880 0.53710 0.54969 0.56285 0.61057 Eigenvalues --- 0.64045 0.64960 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.57048290D-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=T Rises=F RFO-DIIS coefs: 0.73852 0.26148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29839 0.00000 0.00000 -0.00000 0.00000 3.29839 R2 3.24248 -0.00000 -0.00000 -0.00000 -0.00000 3.24248 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19190 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92712 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89531 -0.00000 -0.00000 0.00000 -0.00000 2.89531 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63585 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61917 0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56168 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00001 -0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00001 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79195 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79103 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92494 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92145 0.00000 0.00000 0.00001 0.00001 1.92145 A15 1.94477 0.00000 -0.00000 0.00000 0.00000 1.94477 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 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1.98575 0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 -0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09110 A45 2.00366 0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04664 0.00000 -0.00000 0.00000 0.00000 2.04665 A49 2.11183 0.00000 -0.00000 0.00000 0.00000 2.11184 A50 2.12471 -0.00000 0.00000 -0.00001 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A53 2.09647 0.00000 -0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14136 -0.00000 -0.00000 -0.00001 -0.00001 2.14135 A56 2.21398 0.00000 0.00000 0.00000 0.00000 2.21398 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 -0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A80 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.13980 0.00000 0.00001 0.00001 0.00002 3.13981 D3 -0.00539 -0.00000 -0.00000 -0.00001 -0.00001 -0.00540 D4 3.12244 -0.00000 -0.00000 0.00000 0.00000 3.12244 D5 -2.84099 -0.00000 0.00001 -0.00004 -0.00003 -2.84102 D6 -0.75536 -0.00000 0.00001 -0.00005 -0.00003 -0.75540 D7 1.35836 0.00000 0.00002 -0.00004 -0.00002 1.35833 D8 3.03717 -0.00000 0.00001 -0.00003 -0.00002 3.03715 D9 0.01015 -0.00000 0.00000 -0.00001 -0.00000 0.01015 D10 -1.02876 0.00000 -0.00000 0.00001 0.00000 -1.02875 D11 1.05702 0.00000 -0.00000 0.00000 -0.00000 1.05701 D12 3.12071 -0.00000 -0.00001 0.00000 -0.00000 3.12070 D13 1.97178 -0.00000 0.00001 -0.00002 -0.00001 1.97177 D14 -2.22563 -0.00000 0.00001 -0.00003 -0.00002 -2.22565 D15 -0.16194 -0.00000 0.00001 -0.00003 -0.00002 -0.16196 D16 -0.01635 -0.00000 -0.00000 0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02865 -0.00000 -0.00002 0.00003 0.00001 -3.02864 D19 0.11911 0.00000 -0.00001 0.00003 0.00002 0.11913 D20 -0.00625 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 -0.00000 -0.00001 -3.13879 D22 0.00197 -0.00000 -0.00000 -0.00000 -0.00001 0.00196 D23 -3.12646 0.00000 -0.00000 0.00000 -0.00000 -3.12646 D24 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D25 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00001 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00841 -0.00000 -0.00000 -0.00001 -0.00001 -0.00842 D29 3.13867 0.00000 -0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 -0.00000 0.00000 0.00000 -0.91781 D31 1.25300 -0.00000 -0.00000 0.00000 -0.00000 1.25300 D32 -2.98441 0.00000 -0.00000 0.00000 -0.00000 -2.98441 D33 -2.98850 0.00000 -0.00000 0.00001 0.00000 -2.98850 D34 -0.81769 0.00000 -0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 -0.00000 -0.00000 0.00000 -0.00000 1.17814 D37 -2.93423 -0.00000 -0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 -0.00000 -0.00000 -0.00000 -0.88846 D39 1.23163 0.00000 -0.00001 0.00002 0.00001 1.23164 D40 -0.85247 0.00000 -0.00000 0.00002 0.00001 -0.85245 D41 -2.95951 0.00000 -0.00000 0.00002 0.00002 -2.95950 D42 -2.99694 -0.00000 -0.00001 0.00001 0.00001 -2.99693 D43 1.20215 -0.00000 -0.00001 0.00001 0.00001 1.20216 D44 -0.90489 0.00000 -0.00001 0.00002 0.00001 -0.90488 D45 -0.88697 -0.00000 -0.00001 0.00001 0.00001 -0.88696 D46 -2.97106 -0.00000 -0.00001 0.00001 0.00001 -2.97105 D47 1.20508 -0.00000 -0.00001 0.00002 0.00001 1.20509 D48 -3.06857 -0.00000 -0.00001 0.00001 0.00001 -3.06857 D49 0.06722 -0.00000 -0.00000 0.00002 0.00002 0.06723 D50 1.15201 -0.00000 -0.00000 0.00002 0.00001 1.15202 D51 -1.99539 -0.00000 -0.00000 0.00002 0.00002 -1.99537 D52 -0.96664 0.00000 -0.00000 0.00002 0.00001 -0.96663 D53 2.16915 0.00000 -0.00000 0.00002 0.00002 2.16917 D54 1.11850 -0.00000 -0.00001 0.00002 0.00001 1.11851 D55 -0.98368 -0.00000 -0.00001 0.00002 0.00001 -0.98367 D56 -3.07179 0.00000 -0.00001 0.00002 0.00001 -3.07178 D57 -1.07165 0.00000 -0.00001 0.00002 0.00001 -1.07164 D58 3.10936 0.00000 -0.00001 0.00002 0.00001 3.10937 D59 1.02125 0.00000 -0.00001 0.00002 0.00001 1.02126 D60 -3.12378 -0.00000 -0.00001 0.00002 0.00001 -3.12378 D61 1.05723 -0.00000 -0.00001 0.00002 0.00001 1.05724 D62 -1.03088 -0.00000 -0.00001 0.00002 0.00001 -1.03087 D63 1.93035 -0.00000 -0.00000 -0.00001 -0.00001 1.93034 D64 -1.22093 -0.00000 0.00000 -0.00001 -0.00001 -1.22094 D65 -2.17152 0.00000 -0.00000 -0.00001 -0.00001 -2.17153 D66 0.96038 0.00000 0.00000 -0.00001 -0.00001 0.96037 D67 -0.10449 0.00000 -0.00000 -0.00001 -0.00001 -0.10450 D68 3.02741 0.00000 0.00000 -0.00001 -0.00001 3.02741 D69 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13145 0.00000 0.00000 0.00000 0.00001 3.13145 D71 -3.13987 -0.00000 -0.00000 -0.00000 -0.00000 -3.13987 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13341 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D74 0.01572 -0.00000 -0.00000 -0.00000 -0.00001 0.01571 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 -0.00000 0.00000 0.00000 3.13837 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00320 0.00000 0.00000 0.00001 0.00002 0.00322 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13047 D88 0.00405 -0.00000 -0.00000 -0.00001 -0.00001 0.00404 D89 -2.92708 -0.00000 -0.00003 -0.00006 -0.00009 -2.92716 D90 0.21619 -0.00000 -0.00003 -0.00006 -0.00010 0.21609 D91 0.22937 0.00000 -0.00003 -0.00005 -0.00008 0.22928 D92 -2.91055 -0.00000 -0.00003 -0.00006 -0.00009 -2.91064 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00001 -0.00001 -3.13044 D102 0.02450 -0.00000 -0.00000 -0.00001 -0.00001 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D106 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.604376D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761002 -1.705512 2.595682 2 9 0 -3.549865 -0.990183 1.769155 3 9 0 -6.992511 -0.954752 -1.395902 4 8 0 -0.814899 0.233611 -1.268203 5 7 0 -2.115234 2.018394 0.699916 6 7 0 1.554687 -1.054367 0.250355 7 7 0 -1.846387 2.725115 -0.422527 8 7 0 -3.654812 3.571697 0.625293 9 7 0 8.629493 0.996579 -1.668693 10 6 0 -1.513367 -0.223582 -0.136421 11 6 0 -0.879275 -1.582879 0.286735 12 6 0 -1.363366 0.816511 1.001564 13 6 0 -2.998603 -0.432835 -0.467607 14 6 0 -0.818241 -2.562401 -0.889800 15 6 0 0.488383 -1.411236 0.896970 16 6 0 -3.943184 -0.800856 0.488937 17 6 0 -3.470807 -0.251694 -1.767520 18 6 0 2.657454 -0.985960 1.075774 19 6 0 -5.286572 -0.982335 0.210829 20 6 0 -4.810225 -0.423458 -2.099742 21 6 0 -3.199284 2.529222 1.301109 22 6 0 2.415491 -1.303162 2.383778 23 6 0 -5.696061 -0.785843 -1.098648 24 6 0 3.952198 -0.574303 0.499650 25 6 0 -2.796616 3.644124 -0.421133 26 6 0 5.150538 -0.725428 1.208374 27 6 0 3.987711 -0.017345 -0.784500 28 6 0 6.355408 -0.321084 0.656564 29 6 0 5.187317 0.388488 -1.347631 30 6 0 6.376840 0.239159 -0.626066 31 6 0 7.622650 0.657806 -1.202987 32 1 0 -1.531801 -1.999903 1.058726 33 1 0 -0.308665 1.079681 1.102063 34 1 0 -1.729339 0.428564 1.951057 35 1 0 -0.158099 -2.178119 -1.668091 36 1 0 -1.813800 -2.713979 -1.313599 37 1 0 -0.436521 -3.528277 -0.550815 38 1 0 -1.009721 1.181084 -1.368019 39 1 0 -2.757255 0.025082 -2.533749 40 1 0 -5.983814 -1.264711 0.989142 41 1 0 -5.164382 -0.280426 -3.113268 42 1 0 -3.607945 2.119672 2.213461 43 1 0 3.100197 -1.310049 3.218785 44 1 0 -2.865137 4.390466 -1.199266 45 1 0 5.151540 -1.173456 2.195804 46 1 0 3.060989 0.095066 -1.334511 47 1 0 7.278844 -0.442810 1.211056 48 1 0 5.206644 0.821437 -2.341309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447293 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601442 4.266528 6.292170 0.000000 5 N 5.072883 3.500425 6.084396 2.958009 0.000000 6 N 2.560172 5.326098 8.704865 3.095132 4.807524 7 N 5.961419 4.637752 6.400896 2.826080 1.353370 8 N 7.157569 4.704273 5.976135 4.774228 2.188291 9 N 9.348761 12.810261 15.745765 9.483620 11.050049 10 C 3.851397 2.892442 5.669383 1.406348 2.467420 11 C 2.834922 3.111416 6.371614 2.391989 3.829815 12 C 3.662616 2.938387 6.369653 2.406747 1.449421 13 C 5.013788 2.370154 4.133452 2.419436 2.855166 14 C 3.921332 4.123552 6.400178 2.821505 5.019270 15 C 1.745435 4.152763 7.837691 3.015301 4.310454 16 C 5.233177 1.352591 3.588133 3.734144 3.366613 17 C 6.249746 3.613819 3.610372 2.745667 3.616506 18 C 2.534641 6.245927 9.961524 4.363349 5.652076 19 C 6.540922 2.333365 2.343623 4.864353 4.393287 20 C 7.397921 4.108291 2.353728 4.133501 4.589521 21 C 5.940772 3.567659 5.813820 4.190046 1.340724 22 C 1.715844 6.005097 10.144844 5.112148 5.864776 23 C 7.495834 3.587786 1.340772 4.989367 4.890899 24 C 3.982049 7.620075 11.114157 5.148129 6.601206 25 C 7.097636 5.180883 6.301219 4.034393 2.089026 26 C 4.706720 8.722476 12.421291 6.529902 7.783222 27 C 4.968620 8.017644 11.037110 4.833426 6.602550 28 C 6.080641 9.989994 13.519655 7.444845 8.787879 29 C 6.287035 9.378349 12.253768 6.004739 7.757338 30 C 6.760106 10.285321 13.444613 7.220352 8.777200 31 C 8.191298 11.677953 14.705117 8.448456 10.014920 32 H 2.775941 2.365761 6.077572 3.304109 4.076254 33 H 3.336523 3.903169 7.419740 2.567151 2.075235 34 H 3.342397 2.315220 6.388792 3.352289 2.059571 35 H 4.387238 4.972920 6.948374 2.531351 5.200823 36 H 4.788432 3.935577 5.469982 3.112580 5.151744 37 H 3.828443 4.638653 7.093533 3.848327 5.928573 38 H 5.213331 4.583513 6.352665 0.972432 2.489900 39 H 6.456327 4.491545 4.493569 2.327626 3.852541 40 H 6.947505 2.570583 2.608060 5.835946 5.082159 41 H 8.350638 5.191192 2.597329 4.752526 5.396503 42 H 5.819435 3.141970 5.825364 4.845650 2.128207 43 H 2.452852 6.813741 11.103348 6.151742 6.680117 44 H 8.044344 6.183183 6.756125 4.635479 3.129852 45 H 4.440699 8.713786 12.665945 7.041135 8.076609 46 H 4.896778 7.383353 10.108350 3.878930 5.884843 47 H 6.781878 10.856889 14.516538 8.491934 9.724583 48 H 7.107959 9.841460 12.363981 6.144597 8.018208 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611965 10.690408 12.759223 0.000000 10 C 3.201993 2.981203 4.423815 10.330260 0.000000 11 C 2.490947 4.471820 5.864119 10.044599 1.558469 12 C 3.546763 2.429838 3.603242 10.345044 1.548969 13 C 4.651260 3.361887 4.202538 11.777031 1.536032 14 C 3.033959 5.406779 6.925952 10.125843 2.553597 15 C 1.297101 4.929667 6.486100 8.868928 2.546650 16 C 5.508881 4.202356 4.384173 12.882482 2.574553 17 C 5.474641 3.648170 4.514170 12.164918 2.548106 18 C 1.379163 6.025078 7.798710 6.864970 4.409806 19 C 6.841752 5.097176 4.855269 14.181170 3.864371 20 C 6.814184 4.637984 4.972128 13.521403 3.842375 21 C 6.045365 2.199915 1.323248 12.291814 3.533658 22 C 2.313953 6.501228 7.981548 7.766927 4.790911 23 C 7.380058 5.253947 5.111440 14.447266 4.328619 24 C 2.457777 6.734994 8.664393 5.389478 5.513619 25 C 6.438987 1.321937 1.355269 11.794994 4.084965 26 C 3.735793 7.970134 9.815267 4.831765 6.816741 27 C 2.840061 6.456687 8.560193 4.832803 5.542960 28 C 4.873360 8.815509 10.740542 3.509205 7.909233 29 C 4.222723 7.469179 9.602526 3.510190 6.836727 30 C 5.068973 8.593187 10.644518 2.595227 7.918918 31 C 6.470233 9.723453 11.790442 1.159907 9.240196 32 H 3.327749 4.961740 5.978107 10.939361 2.141036 33 H 2.958318 2.719635 4.199305 9.358134 2.164173 34 H 3.984507 3.304807 3.917191 10.987749 2.197613 35 H 2.806580 5.333240 7.109641 9.343473 2.828954 36 H 4.067796 5.511698 6.830692 11.088585 2.770936 37 H 3.275212 6.411637 7.883544 10.193948 3.500333 38 H 3.767302 1.994491 4.084707 9.645667 1.934833 39 H 5.244930 3.546424 4.833594 11.460810 2.712245 40 H 7.577536 5.918601 5.380286 15.024190 4.726070 41 H 7.553730 5.223261 5.576243 13.927977 4.711131 42 H 6.370328 3.227706 2.152407 12.887489 3.924289 43 H 3.356420 7.349177 8.728563 7.731823 5.807134 44 H 7.161176 2.101088 2.150113 11.994389 4.924059 45 H 4.091004 8.427662 10.125948 5.633786 7.124783 46 H 2.470211 5.641915 7.812156 5.650897 4.739377 47 H 5.836345 9.796641 11.662085 3.491282 8.897570 48 H 4.855116 7.553208 9.741153 3.492704 7.149276 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526496 2.528503 0.000000 14 C 1.532130 3.910431 3.076894 0.000000 15 C 1.507427 2.898754 3.870194 2.494993 0.000000 16 C 3.168593 3.087737 1.393789 3.843075 4.491974 17 C 3.564836 3.640082 1.394835 3.625723 4.911133 18 C 3.672512 4.406972 5.888883 4.292913 2.217589 19 C 4.448672 4.387785 2.448883 4.865591 5.831368 20 C 4.742563 4.799631 2.438428 4.687748 6.166947 21 C 4.829159 2.528577 3.455780 6.032751 5.411971 22 C 3.915522 4.547889 6.180637 4.770641 2.436396 23 C 5.075036 5.074512 2.792689 5.195470 6.528473 24 C 4.940211 5.517382 7.019204 5.351653 3.585573 25 C 5.612383 3.474718 4.082225 6.531047 6.171327 26 C 6.159812 6.697111 8.324843 6.588105 4.722605 27 C 5.223599 5.702575 7.005828 5.439262 4.124994 28 C 7.353199 7.809777 9.421983 7.673069 5.972287 29 C 6.584905 6.972329 8.273953 6.707018 5.509739 30 C 7.536858 7.930530 9.400831 7.725768 6.302172 31 C 8.917548 9.253848 10.702396 9.039715 7.719360 32 H 1.093467 2.822025 2.633799 2.149959 2.110412 33 H 2.842461 1.091674 3.462273 4.182338 2.623359 34 H 2.745629 1.089025 2.864083 4.224504 3.068265 35 H 2.166968 4.188978 3.543394 1.090504 2.754194 36 H 2.171127 4.245849 2.706118 1.092574 3.447288 37 H 2.163815 4.705965 4.019073 1.092491 2.726424 38 H 3.224084 2.423407 2.714983 3.778762 3.754279 39 H 3.750664 3.881717 2.129996 3.627315 4.936295 40 H 5.162454 5.067562 3.424270 5.647794 6.474512 41 H 5.623037 5.708138 3.422477 5.388893 7.022427 42 H 4.986663 2.864447 3.751629 6.271721 5.566001 43 H 4.950511 5.418646 7.180136 5.814036 3.496090 44 H 6.467820 4.457816 4.880305 7.254510 7.021399 45 H 6.338999 6.915937 8.606225 6.862099 4.846499 46 H 4.579260 5.054963 6.144010 4.723169 3.723809 47 H 8.289091 8.735993 10.413641 8.629545 6.866358 48 H 7.051649 7.371557 8.509409 7.060912 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369877 0.000000 18 C 6.629257 6.795517 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755985 1.390652 8.134281 2.424457 0.000000 21 C 3.507482 4.150145 6.834374 4.228063 4.783224 22 C 6.653982 7.279242 1.367494 8.009145 8.549082 23 C 2.365002 2.384211 8.634198 1.386009 1.384998 24 C 7.898638 7.768213 1.475717 9.252285 9.141096 25 C 4.679818 4.176684 7.309261 5.291822 4.839171 26 C 9.122448 9.132796 2.510165 10.487820 10.500077 27 C 8.070602 7.526669 2.483630 9.377324 8.904968 28 C 10.311124 10.121043 3.780564 11.669260 11.501263 29 C 9.389013 8.691907 3.763271 10.677561 10.058617 30 C 10.432054 9.925725 4.269779 11.757024 11.303150 31 C 11.779593 11.144984 5.705076 13.089574 12.511981 32 H 2.752660 3.847550 4.310247 3.981542 4.817589 33 H 4.137882 4.472830 3.614612 5.461297 5.724948 34 H 2.924102 4.162124 4.691583 4.203919 5.160113 35 H 4.569080 3.833410 4.108208 5.591196 4.990735 36 H 3.382817 3.002427 5.356049 4.169247 3.852671 37 H 4.562521 4.628527 4.322250 5.530363 5.582864 38 H 3.997697 2.875657 4.910842 5.046246 4.189726 39 H 3.350408 1.082991 6.585585 3.865882 2.145748 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839018 2.163344 8.900953 3.399592 1.083107 42 H 3.408203 4.635773 7.084808 4.055955 5.149438 43 H 7.571034 8.316337 2.212138 8.915890 9.573273 44 H 5.564354 4.715867 8.036216 6.059597 5.269543 45 H 9.261006 9.534278 2.740455 10.626892 10.874327 46 H 7.292878 6.555311 2.672252 8.557491 7.925305 47 H 11.250936 11.156319 4.655165 12.616704 12.534247 48 H 9.713984 8.762363 4.630498 10.948725 10.096820 21 22 23 24 25 21 C 0.000000 22 C 6.883680 0.000000 23 C 4.793995 8.842635 0.000000 24 C 7.836957 2.538236 9.782035 0.000000 25 C 2.090757 7.714223 5.337641 8.011833 0.000000 26 C 8.962192 3.032464 11.089397 1.400410 9.214420 27 C 7.904914 3.763402 9.719296 1.400181 7.717868 28 C 9.991588 4.412561 12.187481 2.421603 10.032141 29 C 9.051721 4.946526 10.949382 2.421763 8.671837 30 C 10.032973 5.208666 12.125548 2.794253 9.787139 31 C 11.264411 6.620029 13.397129 4.229572 10.866945 32 H 4.832414 4.221650 4.844509 5.693781 5.970325 33 H 3.239826 3.839500 6.111248 4.610153 3.884121 34 H 2.644984 4.512841 5.148822 5.949133 4.135964 35 H 6.342241 4.879197 5.738617 4.915879 6.512695 36 H 6.020583 5.792055 4.340031 6.411927 6.495222 37 H 6.910556 4.657998 5.956831 5.393541 7.551835 38 H 3.706198 5.655045 5.089514 5.584819 3.186872 39 H 4.601331 7.259725 3.369525 7.387661 4.190724 40 H 4.716446 8.514389 2.161246 9.971991 6.020280 41 H 5.589495 9.419022 2.144020 9.810788 5.315637 42 H 1.080335 6.930121 4.875686 8.206730 3.150127 43 H 7.622399 1.079864 9.812706 2.942945 8.518524 44 H 3.134925 8.552230 5.900714 8.602982 1.080376 45 H 9.178594 2.745565 11.343462 2.162024 9.655601 46 H 7.215444 4.024598 8.804406 2.146265 6.909531 47 H 10.891844 5.076189 13.183345 3.404404 10.994634 48 H 9.318979 5.884803 11.090381 3.404816 8.700966 26 27 28 29 30 26 C 0.000000 27 C 2.413524 0.000000 28 C 1.385532 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399811 1.399257 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804435 6.147604 8.073923 7.526056 8.390383 33 H 5.750879 4.818862 6.824257 6.056778 6.956212 34 H 7.015410 6.353485 8.221972 7.663098 8.508089 35 H 6.210152 4.757879 7.160892 5.938319 7.045174 36 H 7.669204 6.419448 8.737474 7.657813 8.733860 37 H 6.493530 5.652882 7.607506 6.899530 7.785957 38 H 6.944161 5.172142 7.784637 6.247552 7.483248 39 H 8.780657 6.968231 9.661188 8.040844 9.333637 40 H 11.149560 10.204560 12.379719 11.532032 12.556126 41 H 11.192506 9.447390 12.121009 10.522480 11.817612 42 H 9.263683 8.440889 10.375434 9.645466 10.549653 43 H 2.930432 4.299426 4.259040 5.300307 5.283873 44 H 9.809187 8.158575 10.519566 8.993323 10.147712 45 H 1.084319 3.401956 2.131923 3.872581 3.385231 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146990 3.872315 1.083980 3.407701 2.157246 48 H 3.872491 2.147791 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270247 3.313876 0.000000 34 H 9.872195 2.594749 1.778499 0.000000 35 H 8.294507 3.058488 4.278981 4.728829 0.000000 36 H 10.021365 2.493462 4.742648 4.532183 1.775994 37 H 9.104880 2.475115 4.897104 4.856679 1.774472 38 H 8.649790 4.034890 2.569643 3.478563 3.478441 39 H 10.483973 4.302113 4.508537 4.618755 3.515547 40 H 13.915364 4.512845 6.141356 4.678998 6.467934 41 H 12.962933 5.792908 6.572434 6.160322 5.545507 42 H 11.829431 4.755490 3.633461 2.541233 6.740838 43 H 6.623979 5.157244 4.670296 5.287185 5.937306 44 H 11.132225 6.907469 4.774198 5.187605 7.119983 45 H 4.583850 6.829569 6.007223 7.069149 6.643140 46 H 4.598121 5.586609 4.273280 5.818369 3.954893 47 H 2.675288 8.948476 7.739519 9.080433 8.161428 48 H 2.675749 8.057720 6.507083 8.166187 6.183125 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977565 4.813986 0.000000 39 H 3.143459 4.684463 2.397738 0.000000 40 H 4.979158 6.186087 6.023266 4.948234 0.000000 41 H 4.515240 6.282307 4.737417 2.494682 4.297680 42 H 6.246863 7.042619 4.523131 5.258040 4.312512 43 H 6.830878 5.624838 6.643489 8.317691 9.353750 44 H 7.182724 8.308138 3.710954 4.566077 6.818820 45 H 7.950162 6.656991 7.497055 9.292697 11.200915 46 H 5.626255 5.096604 4.213222 5.940963 9.436993 47 H 9.706095 8.494184 8.831136 10.722210 13.289954 48 H 7.927294 7.346509 6.302367 8.005929 11.860450 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462232 7.600845 0.000000 44 H 5.546815 4.165931 9.359501 0.000000 45 H 11.636237 9.358076 2.296336 10.332030 0.000000 46 H 8.423877 7.820602 4.765333 7.320363 4.294494 47 H 13.174219 11.229128 4.716373 11.492196 2.455401 48 H 10.457926 10.006414 6.316249 8.899207 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2684552750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2263272599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3442 2643. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000973 -0.000002834 -0.000001512 2 9 0.000000648 -0.000002155 -0.000000135 3 9 -0.000000018 0.000001844 0.000000365 4 8 -0.000000329 0.000002051 0.000001158 5 7 0.000000666 0.000000091 0.000002888 6 7 -0.000000305 -0.000000381 -0.000001804 7 7 -0.000001134 -0.000000336 0.000003537 8 7 -0.000000633 -0.000001307 0.000004959 9 7 0.000000046 0.000001743 -0.000000361 10 6 -0.000000304 0.000000322 -0.000000554 11 6 -0.000000059 -0.000000683 -0.000001977 12 6 0.000000060 -0.000001349 0.000001648 13 6 0.000000222 0.000000551 0.000001356 14 6 -0.000000250 0.000001463 -0.000002162 15 6 0.000000107 -0.000001346 -0.000002322 16 6 -0.000000001 -0.000000338 -0.000001361 17 6 -0.000000237 0.000002015 0.000000454 18 6 0.000000914 -0.000000967 -0.000001046 19 6 0.000000084 -0.000000237 0.000000005 20 6 -0.000000232 0.000002658 0.000000456 21 6 -0.000000055 -0.000001549 0.000004290 22 6 0.000000056 -0.000003230 -0.000002386 23 6 -0.000000803 0.000001078 0.000000433 24 6 -0.000000188 -0.000000729 -0.000001582 25 6 0.000001874 0.000001312 0.000004668 26 6 -0.000000456 -0.000001675 -0.000001666 27 6 -0.000000111 0.000000360 0.000000308 28 6 0.000000839 -0.000000555 -0.000002198 29 6 -0.000000178 0.000001791 -0.000000937 30 6 -0.000000215 0.000000146 -0.000000076 31 6 -0.000000355 0.000001521 -0.000000791 32 1 -0.000000208 -0.000001277 -0.000001954 33 1 0.000000222 -0.000001377 0.000001239 34 1 0.000000588 -0.000002232 0.000001022 35 1 -0.000000360 0.000001972 -0.000002553 36 1 -0.000000314 0.000001505 -0.000002864 37 1 -0.000000055 0.000000579 -0.000004019 38 1 -0.000000188 0.000001366 0.000001610 39 1 -0.000000749 0.000003046 0.000000539 40 1 0.000000135 -0.000001022 -0.000000361 41 1 -0.000000477 0.000003780 0.000000799 42 1 0.000000732 -0.000002981 0.000003374 43 1 0.000000461 -0.000004026 -0.000002000 44 1 -0.000000251 0.000001500 0.000005887 45 1 0.000000434 -0.000002706 -0.000002387 46 1 -0.000000402 0.000001595 -0.000000380 47 1 0.000000136 -0.000001601 -0.000001934 48 1 -0.000000333 0.000002604 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000959 RMS 0.000000217 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= -1.42D-10 DEPred=-1.60D-10 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.05D-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 --- 0.00243 0.00313 0.00351 0.00541 0.00557 Eigenvalues --- 0.00753 0.00948 0.01171 0.01345 0.01508 Eigenvalues --- 0.01650 0.01815 0.01904 0.02089 0.02100 Eigenvalues --- 0.02152 0.02159 0.02173 0.02190 0.02196 Eigenvalues --- 0.02206 0.02214 0.02217 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02303 0.02460 Eigenvalues --- 0.02467 0.02511 0.02739 0.03112 0.03860 Eigenvalues --- 0.04896 0.05066 0.05308 0.05604 0.05615 Eigenvalues --- 0.05690 0.05879 0.06336 0.06505 0.06749 Eigenvalues --- 0.07614 0.07988 0.08402 0.09312 0.12708 Eigenvalues --- 0.14785 0.15176 0.15593 0.15925 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16031 0.16108 0.16131 0.16353 0.17214 Eigenvalues --- 0.17662 0.19329 0.19857 0.21938 0.22265 Eigenvalues --- 0.22704 0.23046 0.23279 0.23814 0.23960 Eigenvalues --- 0.24174 0.24716 0.24775 0.24941 0.25020 Eigenvalues --- 0.25204 0.25467 0.25892 0.26337 0.27499 Eigenvalues --- 0.28004 0.28938 0.29401 0.30151 0.31596 Eigenvalues --- 0.32234 0.32584 0.34026 0.34189 0.34515 Eigenvalues --- 0.34543 0.34649 0.34710 0.34887 0.35169 Eigenvalues --- 0.35390 0.35493 0.35508 0.35579 0.35642 Eigenvalues --- 0.35694 0.35798 0.35984 0.36055 0.36181 Eigenvalues --- 0.36655 0.40408 0.41131 0.41982 0.42614 Eigenvalues --- 0.43096 0.43411 0.44571 0.45732 0.46446 Eigenvalues --- 0.46702 0.46862 0.47285 0.47676 0.47795 Eigenvalues --- 0.48020 0.49303 0.49695 0.50832 0.51862 Eigenvalues --- 0.53008 0.53778 0.54658 0.56267 0.61624 Eigenvalues --- 0.64505 0.65197 1.28272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.72963367D-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= 2.43164125D-03 Quartic linear search produced a step of -0.13353. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29839 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24248 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89531 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92145 0.00000 -0.00000 0.00001 0.00000 1.92146 A15 1.94477 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 -0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 -0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 -0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90039 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89810 -0.00000 -0.00000 0.00000 0.00000 1.89810 A35 1.89239 -0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 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1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 0.00000 -0.00000 0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 -0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 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Maximum Force 0.000001 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=-5.000633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705502 2.595690 2 9 0 -3.549870 -0.990158 1.769157 3 9 0 -6.992501 -0.954778 -1.395916 4 8 0 -0.814893 0.233615 -1.268197 5 7 0 -2.115232 2.018403 0.699918 6 7 0 1.554683 -1.054359 0.250360 7 7 0 -1.846387 2.725121 -0.422526 8 7 0 -3.654823 3.571692 0.625284 9 7 0 8.629492 0.996570 -1.668698 10 6 0 -1.513366 -0.223574 -0.136418 11 6 0 -0.879278 -1.582872 0.286744 12 6 0 -1.363363 0.816521 1.001567 13 6 0 -2.998600 -0.432831 -0.467606 14 6 0 -0.818245 -2.562399 -0.889785 15 6 0 0.488381 -1.411230 0.896976 16 6 0 -3.943185 -0.800845 0.488936 17 6 0 -3.470799 -0.251708 -1.767524 18 6 0 2.657453 -0.985958 1.075776 19 6 0 -5.286570 -0.982334 0.210824 20 6 0 -4.810215 -0.423481 -2.099751 21 6 0 -3.199289 2.529223 1.301104 22 6 0 2.415493 -1.303164 2.383780 23 6 0 -5.696055 -0.785859 -1.098658 24 6 0 3.952196 -0.574301 0.499651 25 6 0 -2.796617 3.644129 -0.421134 26 6 0 5.150542 -0.725462 1.208357 27 6 0 3.987702 -0.017309 -0.784484 28 6 0 6.355412 -0.321120 0.656545 29 6 0 5.187307 0.388524 -1.347618 30 6 0 6.376836 0.239158 -0.626070 31 6 0 7.622645 0.657802 -1.202994 32 1 0 -1.531808 -1.999888 1.058736 33 1 0 -0.308661 1.079691 1.102060 34 1 0 -1.729330 0.428575 1.951063 35 1 0 -0.158102 -2.178121 -1.668079 36 1 0 -1.813804 -2.713978 -1.313584 37 1 0 -0.436526 -3.528273 -0.550796 38 1 0 -1.009718 1.181087 -1.368019 39 1 0 -2.757246 0.025061 -2.533755 40 1 0 -5.983817 -1.264704 0.989136 41 1 0 -5.164366 -0.280464 -3.113281 42 1 0 -3.607950 2.119666 2.213454 43 1 0 3.100202 -1.310055 3.218785 44 1 0 -2.865139 4.390469 -1.199269 45 1 0 5.151550 -1.173520 2.195774 46 1 0 3.060975 0.095131 -1.334480 47 1 0 7.278853 -0.442875 1.211022 48 1 0 5.206629 0.821501 -2.341284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601439 4.266526 6.292173 0.000000 5 N 5.072883 3.500414 6.084413 2.958010 0.000000 6 N 2.560174 5.326099 8.704855 3.095122 4.807519 7 N 5.961420 4.637740 6.400910 2.826082 1.353370 8 N 7.157570 4.704247 5.976143 4.774226 2.188292 9 N 9.348760 12.810261 15.745756 9.483612 11.050048 10 C 3.851399 2.892441 5.669384 1.406347 2.467420 11 C 2.834923 3.111418 6.371605 2.391989 3.829814 12 C 3.662616 2.938383 6.369664 2.406746 1.449420 13 C 5.013790 2.370153 4.133453 2.419437 2.855170 14 C 3.921330 4.123553 6.400160 2.821507 5.019270 15 C 1.745436 4.152766 7.837684 3.015296 4.310453 16 C 5.233182 1.352591 3.588132 3.734145 3.366614 17 C 6.249744 3.613817 3.610372 2.745671 3.616523 18 C 2.534641 6.245931 9.961518 4.363342 5.652076 19 C 6.540925 2.333365 2.343623 4.864354 4.393294 20 C 7.397919 4.108290 2.353728 4.133504 4.589540 21 C 5.940771 3.567635 5.813831 4.190044 1.340725 22 C 1.715843 6.005105 10.144842 5.112144 5.864782 23 C 7.495835 3.587787 1.340772 4.989371 4.890916 24 C 3.982048 7.620077 11.114150 5.148121 6.601204 25 C 7.097636 5.180867 6.301238 4.034396 2.089026 26 C 4.706721 8.722484 12.421285 6.529898 7.783237 27 C 4.968618 8.017637 11.037099 4.833410 6.602527 28 C 6.080642 9.990002 13.519649 7.444839 8.787892 29 C 6.287033 9.378343 12.253755 6.004723 7.757317 30 C 6.760105 10.285321 13.444602 7.220341 8.777196 31 C 8.191297 11.677951 14.705106 8.448445 10.014916 32 H 2.775945 2.365762 6.077561 3.304107 4.076248 33 H 3.336527 3.903169 7.419748 2.567144 2.075234 34 H 3.342392 2.315223 6.388811 3.352288 2.059572 35 H 4.387237 4.972921 6.948356 2.531354 5.200825 36 H 4.788431 3.935578 5.469960 3.112585 5.151745 37 H 3.828438 4.638655 7.093512 3.848328 5.928571 38 H 5.213332 4.583509 6.352668 0.972432 2.489904 39 H 6.456324 4.491545 4.493568 2.327631 3.852562 40 H 6.947511 2.570585 2.608059 5.835948 5.082164 41 H 8.350634 5.191192 2.597330 4.752529 5.396526 42 H 5.819430 3.141939 5.825371 4.845643 2.128205 43 H 2.452851 6.813751 11.103348 6.151739 6.680125 44 H 8.044345 6.183167 6.756142 4.635482 3.129852 45 H 4.440703 8.713801 12.665941 7.041133 8.076637 46 H 4.896773 7.383339 10.108336 3.878907 5.884800 47 H 6.781881 10.856900 14.516533 8.491931 9.724605 48 H 7.107956 9.841448 12.363966 6.144578 8.018174 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977097 2.255002 0.000000 9 N 7.611965 10.690410 12.759232 0.000000 10 C 3.201988 2.981202 4.423808 10.330257 0.000000 11 C 2.490947 4.471819 5.864111 10.044599 1.558468 12 C 3.546758 2.429837 3.603242 10.345041 1.548970 13 C 4.651254 3.361888 4.202528 11.777025 1.536032 14 C 3.033959 5.406780 6.925943 10.125843 2.553597 15 C 1.297101 4.929668 6.486098 8.868927 2.546649 16 C 5.508878 4.202353 4.384157 12.882480 2.574554 17 C 5.474631 3.648184 4.514176 12.164909 2.548106 18 C 1.379163 6.025080 7.798714 6.864970 4.409804 19 C 6.841747 5.097178 4.855259 14.181165 3.864371 20 C 6.814173 4.638002 4.972138 13.521392 3.842376 21 C 6.045360 2.199915 1.323249 12.291819 3.533652 22 C 2.313953 6.501235 7.981558 7.766926 4.790913 23 C 7.380051 5.253959 5.111444 14.447259 4.328621 24 C 2.457777 6.734995 8.664398 5.389478 5.513616 25 C 6.438984 1.321936 1.355270 11.794997 4.084963 26 C 3.735791 7.970152 9.815293 4.831763 6.816743 27 C 2.840062 6.456665 8.560173 4.832804 5.542949 28 C 4.873358 8.815525 10.740567 3.509202 7.909234 29 C 4.222724 7.469158 9.602508 3.510192 6.836716 30 C 5.068971 8.593186 10.644523 2.595227 7.918912 31 C 6.470231 9.723451 11.790447 1.159907 9.240190 32 H 3.327751 4.961735 5.978092 10.939363 2.141034 33 H 2.958312 2.719633 4.199308 9.358129 2.164172 34 H 3.984498 3.304808 3.917193 10.987742 2.197615 35 H 2.806579 5.333244 7.109636 9.343472 2.828954 36 H 4.067796 5.511700 6.830681 11.088584 2.770937 37 H 3.275213 6.411638 7.883534 10.193949 3.500333 38 H 3.767296 1.994496 4.084707 9.645663 1.934832 39 H 5.244919 3.546445 4.833608 11.460800 2.712247 40 H 7.577534 5.918600 5.380272 15.024188 4.726071 41 H 7.553716 5.223284 5.576262 13.927963 4.711131 42 H 6.370319 3.227704 2.152409 12.887491 3.924278 43 H 3.356420 7.349186 8.728578 7.731822 5.807137 44 H 7.161174 2.101088 2.150114 11.994393 4.924057 45 H 4.091000 8.427693 10.125990 5.633783 7.124789 46 H 2.470214 5.641871 7.812112 5.650900 4.739359 47 H 5.836344 9.796667 11.662123 3.491277 8.897573 48 H 4.855118 7.553173 9.741119 3.492708 7.149262 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528507 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507426 2.898752 3.870192 2.494991 0.000000 16 C 3.168592 3.087741 1.393789 3.843071 4.491975 17 C 3.564828 3.640092 1.394835 3.625708 4.911126 18 C 3.672511 4.406971 5.888881 4.292910 2.217589 19 C 4.448667 4.387791 2.448883 4.865581 5.831365 20 C 4.742553 4.799642 2.438428 4.687729 6.166939 21 C 4.829151 2.528576 3.455774 6.032742 5.411968 22 C 3.915522 4.547893 6.180638 4.770636 2.436396 23 C 5.075028 5.074523 2.792690 5.195455 6.528468 24 C 4.940211 5.517379 7.019200 5.351651 3.585573 25 C 5.612381 3.474718 4.082225 6.531047 6.171327 26 C 6.159809 6.697121 8.324843 6.588092 4.722604 27 C 5.223601 5.702556 7.005818 5.439274 4.124994 28 C 7.353197 7.809786 9.421982 7.673058 5.972286 29 C 6.584906 6.972311 8.273942 6.707027 5.509739 30 C 7.536857 7.930525 9.400824 7.725766 6.302171 31 C 8.917546 9.253843 10.702389 9.039714 7.719359 32 H 1.093467 2.822021 2.633794 2.149959 2.110414 33 H 2.842460 1.091674 3.462274 4.182336 2.623360 34 H 2.745626 1.089025 2.864093 4.224502 3.068260 35 H 2.166968 4.188979 3.543389 1.090504 2.754192 36 H 2.171126 4.245850 2.706114 1.092574 3.447286 37 H 2.163813 4.705963 4.019068 1.092491 2.726421 38 H 3.224084 2.423409 2.714981 3.778763 3.754279 39 H 3.750656 3.881729 2.129997 3.627300 4.936288 40 H 5.162451 5.067568 3.424270 5.647786 6.474512 41 H 5.623026 5.708150 3.422478 5.388871 7.022417 42 H 4.986647 2.864443 3.751617 6.271705 5.565992 43 H 4.950510 5.418652 7.180138 5.814030 3.496089 44 H 6.467819 4.457816 4.880304 7.254511 7.021400 45 H 6.338994 6.915958 8.606228 6.862078 4.846496 46 H 4.579263 5.054927 6.143994 4.723194 3.723810 47 H 8.289088 8.736009 10.413642 8.629529 6.866357 48 H 7.051652 7.371531 8.509395 7.060930 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629258 6.795510 0.000000 19 C 1.383824 2.782930 7.990974 0.000000 20 C 2.755984 1.390652 8.134274 2.424456 0.000000 21 C 3.507471 4.150153 6.834376 4.228060 4.783237 22 C 6.653987 7.279239 1.367494 8.009148 8.549079 23 C 2.365002 2.384211 8.634193 1.386009 1.384998 24 C 7.898637 7.768205 1.475717 9.252282 9.141087 25 C 4.679813 4.176702 7.309263 5.291824 4.839193 26 C 9.122452 9.132790 2.510166 10.487821 10.500069 27 C 8.070594 7.526656 2.483629 9.377315 8.904956 28 C 10.311126 10.121035 3.780565 11.669260 11.501255 29 C 9.389004 8.691894 3.763270 10.677551 10.058603 30 C 10.432050 9.925714 4.269778 11.757019 11.303138 31 C 11.779588 11.144973 5.705075 13.089567 12.511968 32 H 2.752656 3.847541 4.310249 3.981534 4.817577 33 H 4.137886 4.472835 3.614613 5.461303 5.724954 34 H 2.924114 4.162138 4.691576 4.203934 5.160130 35 H 4.569076 3.833395 4.108205 5.591187 4.990716 36 H 3.382812 3.002410 5.356046 4.169234 3.852650 37 H 4.562517 4.628512 4.322246 5.530352 5.582844 38 H 3.997695 2.875661 4.910841 5.046246 4.189731 39 H 3.350408 1.082991 6.585578 3.865881 2.145747 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839017 2.163344 8.900942 3.399592 1.083107 42 H 3.408186 4.635776 7.084806 4.055947 5.149445 43 H 7.571041 8.316335 2.212138 8.915895 9.573272 44 H 5.564348 4.715883 8.036219 6.059596 5.269564 45 H 9.261014 9.534274 2.740455 10.626897 10.874320 46 H 7.292865 6.555296 2.672250 8.557477 7.925290 47 H 11.250942 11.156313 4.655167 12.616707 12.534240 48 H 9.713971 8.762348 4.630497 10.948712 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883688 0.000000 23 C 4.794003 8.842635 0.000000 24 C 7.836959 2.538236 9.782029 0.000000 25 C 2.090757 7.714230 5.337656 8.011834 0.000000 26 C 8.962213 3.032467 11.089393 1.400410 9.214441 27 C 7.904894 3.763398 9.719286 1.400180 7.717845 28 C 9.991608 4.412564 12.187476 2.421604 10.032160 29 C 9.051702 4.946524 10.949371 2.421763 8.671815 30 C 10.032975 5.208666 12.125539 2.794252 9.787138 31 C 11.264412 6.620028 13.397120 4.229572 10.866944 32 H 4.832400 4.221652 4.844499 5.693784 5.970318 33 H 3.239829 3.839508 6.111256 4.610151 3.884120 34 H 2.644986 4.512839 5.148840 5.949125 4.135966 35 H 6.342236 4.879191 5.738602 4.915877 6.512698 36 H 6.020574 5.792050 4.340013 6.411926 6.495222 37 H 6.910546 4.657989 5.956814 5.393540 7.551834 38 H 3.706199 5.655048 5.089517 5.584816 3.186876 39 H 4.601344 7.259722 3.369524 7.387651 4.190748 40 H 4.716439 8.514394 2.161245 9.971991 6.020278 41 H 5.589514 9.419016 2.144021 9.810776 5.315668 42 H 1.080335 6.930126 4.875689 8.206728 3.150128 43 H 7.622411 1.079864 9.812707 2.942944 8.518534 44 H 3.134926 8.552238 5.900727 8.602984 1.080376 45 H 9.178630 2.745571 11.343460 2.162023 9.655636 46 H 7.215402 4.024592 8.804393 2.146265 6.909484 47 H 10.891876 5.076193 13.183342 3.404405 10.994664 48 H 9.318946 5.884800 11.090367 3.404817 8.700928 26 27 28 29 30 26 C 0.000000 27 C 2.413524 0.000000 28 C 1.385533 2.788354 0.000000 29 C 2.788428 1.385955 2.425847 0.000000 30 C 2.408197 2.408076 1.399811 1.399258 0.000000 31 C 3.720125 3.720717 2.453987 2.454445 1.435320 32 H 6.804436 6.147607 8.073925 7.526058 8.390384 33 H 5.750894 4.818837 6.824267 6.056756 6.956206 34 H 7.015415 6.353462 8.221975 7.663078 8.508080 35 H 6.210138 4.757893 7.160880 5.938330 7.045172 36 H 7.669192 6.419458 8.737463 7.657821 8.733858 37 H 6.493512 5.652900 7.607492 6.899545 7.785956 38 H 6.944167 5.172124 7.784640 6.247534 7.483241 39 H 8.780649 6.968218 9.661179 8.040830 9.333625 40 H 11.149565 10.204553 12.379723 11.532024 12.556123 41 H 11.192494 9.447375 12.120995 10.522464 11.817596 42 H 9.263702 8.440866 10.375451 9.645446 10.549652 43 H 2.930438 4.299421 4.259045 5.300304 5.283872 44 H 9.809209 8.158553 10.519586 8.993301 10.147712 45 H 1.084319 3.401956 2.131923 3.872581 3.385231 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872316 1.083980 3.407701 2.157246 48 H 3.872492 2.147791 3.407677 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270241 3.313876 0.000000 34 H 9.872186 2.594744 1.778499 0.000000 35 H 8.294504 3.058489 4.278981 4.728827 0.000000 36 H 10.021362 2.493461 4.742648 4.532184 1.775994 37 H 9.104880 2.475115 4.897102 4.856674 1.774472 38 H 8.649783 4.034888 2.569640 3.478566 3.478443 39 H 10.483960 4.302105 4.508543 4.618769 3.515530 40 H 13.915361 4.512840 6.141362 4.679012 6.467926 41 H 12.962916 5.792895 6.572442 6.160340 5.545484 42 H 11.829431 4.755468 3.633463 2.541231 6.740826 43 H 6.623979 5.157247 4.670306 5.287185 5.937300 44 H 11.132225 6.907462 4.774196 5.187607 7.119987 45 H 4.583849 6.829569 6.007251 7.069165 6.643116 46 H 4.598122 5.586613 4.273234 5.818333 3.954924 47 H 2.675286 8.948477 7.739538 9.080443 8.161410 48 H 2.675750 8.057723 6.507050 8.166159 6.183144 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977567 4.813987 0.000000 39 H 3.143443 4.684448 2.397746 0.000000 40 H 4.979148 6.186078 6.023266 4.948233 0.000000 41 H 4.515215 6.282282 4.737422 2.494679 4.297680 42 H 6.246845 7.042601 4.523129 5.258047 4.312501 43 H 6.830873 5.624827 6.643493 8.317688 9.353757 44 H 7.182725 8.308138 3.710957 4.566101 6.818816 45 H 7.950142 6.656959 7.497067 9.292690 11.200923 46 H 5.626277 5.096639 4.213190 5.940948 9.436980 47 H 9.706079 8.494161 8.831145 10.722201 13.289961 48 H 7.927310 7.346535 6.302342 8.005914 11.860439 41 42 43 44 45 41 H 0.000000 42 H 6.046252 0.000000 43 H 10.462227 7.600854 0.000000 44 H 5.546846 4.165933 9.359513 0.000000 45 H 11.636225 9.358110 2.296350 10.332066 0.000000 46 H 8.423861 7.820559 4.765324 7.320317 4.294493 47 H 13.174205 11.229157 4.716381 11.492228 2.455402 48 H 10.457908 10.006382 6.316244 8.899167 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688468673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267188191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2610 2156. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000615 -0.000003696 -0.000002271 2 9 0.000000496 -0.000002104 -0.000000053 3 9 -0.000000459 0.000001843 0.000000244 4 8 -0.000000609 0.000001975 0.000000665 5 7 -0.000000319 -0.000000420 0.000002595 6 7 -0.000000481 -0.000001125 -0.000001058 7 7 0.000000270 0.000000798 0.000004077 8 7 0.000000830 -0.000000561 0.000005485 9 7 -0.000000561 0.000001697 -0.000000244 10 6 -0.000000178 -0.000000005 0.000000236 11 6 0.000000195 -0.000000337 -0.000001813 12 6 0.000000252 -0.000001487 0.000001034 13 6 0.000000198 0.000000697 0.000000552 14 6 -0.000000217 0.000001155 -0.000002460 15 6 0.000000297 -0.000000465 -0.000001974 16 6 0.000000461 -0.000000377 -0.000000581 17 6 -0.000000299 0.000002308 0.000000446 18 6 0.000000772 -0.000001105 -0.000001364 19 6 -0.000000670 -0.000000197 -0.000000595 20 6 -0.000000498 0.000002475 0.000000562 21 6 -0.000000072 -0.000001559 0.000003768 22 6 0.000000312 -0.000002565 -0.000002078 23 6 0.000000223 0.000001223 0.000000729 24 6 0.000000065 -0.000001002 -0.000001462 25 6 -0.000000079 -0.000000292 0.000004372 26 6 -0.000000124 -0.000001405 -0.000002063 27 6 -0.000000163 0.000000659 -0.000000129 28 6 0.000000041 -0.000000644 -0.000002178 29 6 0.000000143 0.000001422 -0.000000319 30 6 -0.000000171 0.000000454 -0.000000518 31 6 0.000000188 0.000001451 -0.000000770 32 1 0.000000062 -0.000001452 -0.000001811 33 1 0.000000293 -0.000001390 0.000001322 34 1 0.000000301 -0.000002181 0.000000963 35 1 -0.000000414 0.000001952 -0.000002411 36 1 -0.000000386 0.000001453 -0.000002897 37 1 -0.000000061 0.000000558 -0.000004138 38 1 -0.000000198 0.000001661 0.000001583 39 1 -0.000000501 0.000003132 0.000000601 40 1 0.000000311 -0.000001064 -0.000000258 41 1 -0.000000498 0.000003815 0.000000858 42 1 0.000000419 -0.000002717 0.000003486 43 1 0.000000636 -0.000003891 -0.000001969 44 1 -0.000000217 0.000001530 0.000005975 45 1 0.000000375 -0.000002751 -0.000002050 46 1 -0.000000378 0.000001474 -0.000000448 47 1 0.000000180 -0.000001539 -0.000001807 48 1 -0.000000378 0.000002602 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005975 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000174 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= -2.73D-11 DEPred=-5.00D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 8.38D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00326 0.00334 0.00544 0.00630 Eigenvalues --- 0.00782 0.00937 0.01203 0.01340 0.01497 Eigenvalues --- 0.01671 0.01835 0.01905 0.02086 0.02100 Eigenvalues --- 0.02151 0.02159 0.02173 0.02190 0.02196 Eigenvalues --- 0.02206 0.02215 0.02216 0.02219 0.02247 Eigenvalues --- 0.02255 0.02277 0.02287 0.02321 0.02455 Eigenvalues --- 0.02481 0.02510 0.02772 0.03079 0.03871 Eigenvalues --- 0.04910 0.05031 0.05289 0.05549 0.05617 Eigenvalues --- 0.05695 0.05900 0.06310 0.06485 0.06791 Eigenvalues --- 0.07657 0.08320 0.08435 0.09303 0.12658 Eigenvalues --- 0.14701 0.15053 0.15724 0.15932 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16036 0.16103 0.16149 0.16382 0.17290 Eigenvalues --- 0.17595 0.19282 0.19697 0.21932 0.22202 Eigenvalues --- 0.22691 0.22910 0.23348 0.23958 0.24039 Eigenvalues --- 0.24209 0.24723 0.24771 0.24974 0.25031 Eigenvalues --- 0.25198 0.25567 0.25868 0.26477 0.27413 Eigenvalues --- 0.27923 0.28808 0.29472 0.30650 0.31585 Eigenvalues --- 0.32253 0.32867 0.33904 0.34513 0.34535 Eigenvalues --- 0.34650 0.34659 0.34788 0.34959 0.35104 Eigenvalues --- 0.35455 0.35498 0.35505 0.35598 0.35668 Eigenvalues --- 0.35681 0.35806 0.36018 0.36103 0.36261 Eigenvalues --- 0.36707 0.40409 0.41564 0.41982 0.42683 Eigenvalues --- 0.42906 0.43425 0.44524 0.45550 0.46608 Eigenvalues --- 0.46675 0.46836 0.47603 0.47670 0.47943 Eigenvalues --- 0.48070 0.49216 0.49723 0.50705 0.51969 Eigenvalues --- 0.53078 0.53635 0.54649 0.56364 0.61946 Eigenvalues --- 0.64673 0.65431 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.13000180D-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: 0.31078 0.68922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.121893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761001 -1.705500 2.595688 2 9 0 -3.549868 -0.990178 1.769152 3 9 0 -6.992501 -0.954777 -1.395921 4 8 0 -0.814894 0.233623 -1.268194 5 7 0 -2.115235 2.018400 0.699924 6 7 0 1.554685 -1.054364 0.250358 7 7 0 -1.846385 2.725122 -0.422516 8 7 0 -3.654820 3.571696 0.625294 9 7 0 8.629494 0.996560 -1.668705 10 6 0 -1.513367 -0.223573 -0.136417 11 6 0 -0.879278 -1.582872 0.286741 12 6 0 -1.363367 0.816517 1.001571 13 6 0 -2.998600 -0.432830 -0.467607 14 6 0 -0.818245 -2.562397 -0.889790 15 6 0 0.488381 -1.411231 0.896973 16 6 0 -3.943184 -0.800855 0.488931 17 6 0 -3.470800 -0.251695 -1.767523 18 6 0 2.657453 -0.985957 1.075776 19 6 0 -5.286570 -0.982345 0.210818 20 6 0 -4.810215 -0.423469 -2.099751 21 6 0 -3.199292 2.529221 1.301111 22 6 0 2.415490 -1.303159 2.383780 23 6 0 -5.696055 -0.785859 -1.098661 24 6 0 3.952196 -0.574303 0.499650 25 6 0 -2.796612 3.644133 -0.421123 26 6 0 5.150539 -0.725434 1.208368 27 6 0 3.987706 -0.017340 -0.784497 28 6 0 6.355409 -0.321093 0.656554 29 6 0 5.187312 0.388491 -1.347633 30 6 0 6.376837 0.239153 -0.626074 31 6 0 7.622647 0.657796 -1.202999 32 1 0 -1.531807 -1.999891 1.058732 33 1 0 -0.308666 1.079687 1.102067 34 1 0 -1.729336 0.428568 1.951065 35 1 0 -0.158111 -2.178113 -1.668087 36 1 0 -1.813806 -2.713983 -1.313584 37 1 0 -0.436517 -3.528269 -0.550806 38 1 0 -1.009715 1.181095 -1.368009 39 1 0 -2.757248 0.025084 -2.533752 40 1 0 -5.983814 -1.264723 0.989129 41 1 0 -5.164367 -0.280442 -3.113280 42 1 0 -3.607956 2.119661 2.213459 43 1 0 3.100197 -1.310047 3.218787 44 1 0 -2.865131 4.390477 -1.199254 45 1 0 5.151545 -1.173465 2.195797 46 1 0 3.060982 0.095078 -1.334503 47 1 0 7.278847 -0.442824 1.211042 48 1 0 5.206636 0.821443 -2.341309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601437 4.266525 6.292172 0.000000 5 N 5.072878 3.500423 6.084412 2.958007 0.000000 6 N 2.560173 5.326097 8.704856 3.095127 4.807525 7 N 5.961412 4.637749 6.400913 2.826077 1.353370 8 N 7.157564 4.704265 5.976151 4.774223 2.188291 9 N 9.348762 12.810263 15.745756 9.483614 11.050057 10 C 3.851397 2.892440 5.669384 1.406347 2.467419 11 C 2.834923 3.111412 6.371605 2.391991 3.829814 12 C 3.662611 2.938386 6.369662 2.406745 1.449420 13 C 5.013788 2.370152 4.133453 2.419436 2.855169 14 C 3.921333 4.123543 6.400159 2.821511 5.019270 15 C 1.745436 4.152762 7.837685 3.015297 4.310454 16 C 5.233179 1.352592 3.588132 3.734144 3.366617 17 C 6.249744 3.613817 3.610372 2.745670 3.616516 18 C 2.534641 6.245928 9.961519 4.363343 5.652077 19 C 6.540923 2.333366 2.343623 4.864353 4.393297 20 C 7.397919 4.108290 2.353728 4.133503 4.589534 21 C 5.940767 3.567651 5.813834 4.190042 1.340725 22 C 1.715843 6.005100 10.144841 5.112142 5.864776 23 C 7.495834 3.587786 1.340772 4.989370 4.890915 24 C 3.982048 7.620076 11.114150 5.148122 6.601208 25 C 7.097629 5.180881 6.301245 4.034392 2.089026 26 C 4.706722 8.722480 12.421286 6.529896 7.783227 27 C 4.968618 8.017641 11.037100 4.833417 6.602548 28 C 6.080643 9.989998 13.519649 7.444838 8.787885 29 C 6.287034 9.378346 12.253755 6.004729 7.757337 30 C 6.760107 10.285322 13.444602 7.220343 8.777203 31 C 8.191299 11.677953 14.705106 8.448447 10.014924 32 H 2.775945 2.365753 6.077562 3.304108 4.076248 33 H 3.336519 3.903170 7.419747 2.567144 2.075234 34 H 3.342390 2.315226 6.388808 3.352288 2.059572 35 H 4.387244 4.972909 6.948346 2.531353 5.200821 36 H 4.788431 3.935565 5.469960 3.112597 5.151749 37 H 3.828441 4.638649 7.093518 3.848330 5.928571 38 H 5.213326 4.583512 6.352673 0.972432 2.489900 39 H 6.456326 4.491545 4.493567 2.327631 3.852551 40 H 6.947507 2.570584 2.608060 5.835947 5.082169 41 H 8.350634 5.191191 2.597329 4.752528 5.396518 42 H 5.819428 3.141955 5.825370 4.845641 2.128205 43 H 2.452850 6.813745 11.103346 6.151736 6.680117 44 H 8.044337 6.183182 6.756153 4.635478 3.129851 45 H 4.440703 8.713794 12.665942 7.041130 8.076616 46 H 4.896774 7.383346 10.108337 3.878919 5.884836 47 H 6.781881 10.856894 14.516533 8.491928 9.724590 48 H 7.107957 9.841454 12.363966 6.144586 8.018205 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611965 10.690413 12.759236 0.000000 10 C 3.201991 2.981201 4.423809 10.330259 0.000000 11 C 2.490947 4.471818 5.864113 10.044599 1.558469 12 C 3.546765 2.429836 3.603241 10.345050 1.548969 13 C 4.651256 3.361888 4.202532 11.777027 1.536031 14 C 3.033957 5.406780 6.925946 10.125841 2.553598 15 C 1.297101 4.929665 6.486099 8.868928 2.546649 16 C 5.508878 4.202359 4.384170 12.882481 2.574553 17 C 5.474634 3.648179 4.514173 12.164909 2.548106 18 C 1.379164 6.025076 7.798712 6.864970 4.409805 19 C 6.841748 5.097185 4.855274 14.181167 3.864371 20 C 6.814175 4.637999 4.972138 13.521392 3.842375 21 C 6.045366 2.199915 1.323249 12.291827 3.533653 22 C 2.313953 6.501225 7.981550 7.766929 4.790910 23 C 7.380052 5.253962 5.111452 14.447259 4.328620 24 C 2.457777 6.734993 8.664397 5.389479 5.513617 25 C 6.438986 1.321936 1.355270 11.794998 4.084963 26 C 3.735793 7.970136 9.815276 4.831763 6.816741 27 C 2.840060 6.456682 8.560192 4.832805 5.542955 28 C 4.873360 8.815511 10.740552 3.509202 7.909232 29 C 4.222722 7.469174 9.602527 3.510193 6.836722 30 C 5.068972 8.593187 10.644525 2.595227 7.918915 31 C 6.470232 9.723453 11.790450 1.159907 9.240192 32 H 3.327751 4.961734 5.978096 10.939363 2.141034 33 H 2.958320 2.719630 4.199305 9.358139 2.164171 34 H 3.984506 3.304807 3.917193 10.987752 2.197615 35 H 2.806583 5.333238 7.109632 9.343476 2.828950 36 H 4.067797 5.511708 6.830690 11.088586 2.770943 37 H 3.275202 6.411637 7.883539 10.193935 3.500334 38 H 3.767298 1.994490 4.084704 9.645663 1.934833 39 H 5.244925 3.546434 4.833597 11.460801 2.712247 40 H 7.577532 5.918609 5.380292 15.024188 4.726070 41 H 7.553719 5.223278 5.576256 13.927962 4.711130 42 H 6.370326 3.227705 2.152409 12.887502 3.924279 43 H 3.356420 7.349173 8.728566 7.731826 5.807133 44 H 7.161175 2.101088 2.150114 11.994392 4.924058 45 H 4.091005 8.427666 10.125961 5.633783 7.124785 46 H 2.470209 5.641906 7.812149 5.650901 4.739369 47 H 5.836346 9.796645 11.662098 3.491277 8.897570 48 H 4.855115 7.553202 9.741151 3.492709 7.149270 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910430 3.076888 0.000000 15 C 1.507426 2.898754 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843064 4.491973 17 C 3.564831 3.640088 1.394835 3.625714 4.911128 18 C 3.672513 4.406973 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865575 5.831364 20 C 4.742555 4.799639 2.438428 4.687733 6.166940 21 C 4.829154 2.528577 3.455776 6.032744 5.411970 22 C 3.915522 4.547889 6.180636 4.770639 2.436396 23 C 5.075028 5.074521 2.792690 5.195453 6.528468 24 C 4.940211 5.517383 7.019200 5.351652 3.585573 25 C 5.612381 3.474718 4.082228 6.531048 6.171326 26 C 6.159812 6.697115 8.324841 6.588102 4.722606 27 C 5.223598 5.702574 7.005821 5.439262 4.124992 28 C 7.353199 7.809782 9.421980 7.673066 5.972288 29 C 6.584903 6.972328 8.273945 6.707016 5.509737 30 C 7.536857 7.930532 9.400825 7.725765 6.302171 31 C 8.917546 9.253851 10.702390 9.039712 7.719359 32 H 1.093467 2.822020 2.633795 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182337 2.623361 34 H 2.745627 1.089025 2.864090 4.224502 3.068264 35 H 2.166967 4.188977 3.543381 1.090504 2.754196 36 H 2.171127 4.245853 2.706118 1.092574 3.447287 37 H 2.163814 4.705963 4.019072 1.092491 2.726417 38 H 3.224086 2.423406 2.714985 3.778768 3.754277 39 H 3.750663 3.881724 2.129998 3.627312 4.936292 40 H 5.162447 5.067568 3.424270 5.647778 6.474509 41 H 5.623029 5.708145 3.422477 5.388877 7.022419 42 H 4.986650 2.864443 3.751618 6.271707 5.565996 43 H 4.950510 5.418646 7.180135 5.814033 3.496090 44 H 6.467820 4.457815 4.880308 7.254513 7.021398 45 H 6.339000 6.915943 8.606226 6.862097 4.846501 46 H 4.579257 5.054956 6.144000 4.723171 3.723806 47 H 8.289092 8.735999 10.413640 8.629542 6.866359 48 H 7.051647 7.371554 8.509399 7.060912 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795512 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507481 4.150148 6.834377 4.228069 4.783233 22 C 6.653984 7.279239 1.367493 8.009146 8.549078 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898637 7.768206 1.475717 9.252282 9.141088 25 C 4.679823 4.176698 7.309259 5.291837 4.839192 26 C 9.122449 9.132790 2.510166 10.487819 10.500070 27 C 8.070597 7.526658 2.483629 9.377318 8.904957 28 C 10.311124 10.121035 3.780565 11.669259 11.501255 29 C 9.389007 8.691895 3.763270 10.677553 10.058603 30 C 10.432051 9.925715 4.269778 11.757020 11.303138 31 C 11.779589 11.144973 5.705076 13.089568 12.511968 32 H 2.752653 3.847545 4.310250 3.981532 4.817581 33 H 4.137886 4.472832 3.614614 5.461303 5.724951 34 H 2.924113 4.162134 4.691581 4.203932 5.160126 35 H 4.569064 3.833391 4.108214 5.591175 4.990710 36 H 3.382805 3.002424 5.356049 4.169228 3.852659 37 H 4.562516 4.628522 4.322241 5.530354 5.582853 38 H 3.997699 2.875664 4.910837 5.046252 4.189734 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408194 4.635770 7.084810 4.055953 5.149439 43 H 7.571037 8.316334 2.212138 8.915892 9.573270 44 H 5.564359 4.715880 8.036214 6.059611 5.269566 45 H 9.261010 9.534275 2.740456 10.626895 10.874322 46 H 7.292870 6.555299 2.672250 8.557481 7.925291 47 H 11.250938 11.156312 4.655166 12.616704 12.534239 48 H 9.713975 8.762349 4.630497 10.948716 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883683 0.000000 23 C 4.794006 8.842633 0.000000 24 C 7.836962 2.538236 9.782029 0.000000 25 C 2.090758 7.714220 5.337664 8.011831 0.000000 26 C 8.962202 3.032466 11.089393 1.400410 9.214422 27 C 7.904915 3.763400 9.719287 1.400180 7.717862 28 C 9.991599 4.412564 12.187476 2.421604 10.032143 29 C 9.051723 4.946526 10.949372 2.421763 8.671831 30 C 10.032981 5.208668 12.125540 2.794253 9.787138 31 C 11.264420 6.620031 13.397120 4.229573 10.866945 32 H 4.832403 4.221652 4.844500 5.693783 5.970319 33 H 3.239828 3.839501 6.111254 4.610155 3.884117 34 H 2.644986 4.512838 5.148837 5.949132 4.135965 35 H 6.342233 4.879201 5.738592 4.915884 6.512692 36 H 6.020580 5.792052 4.340013 6.411928 6.495231 37 H 6.910551 4.657988 5.956819 5.393531 7.551835 38 H 3.706196 5.655040 5.089522 5.584813 3.186871 39 H 4.601335 7.259723 3.369524 7.387654 4.190736 40 H 4.716451 8.514390 2.161245 9.971989 6.020294 41 H 5.589506 9.419016 2.144021 9.810777 5.315662 42 H 1.080335 6.930123 4.875689 8.206734 3.150129 43 H 7.622403 1.079864 9.812705 2.942946 8.518521 44 H 3.134926 8.552227 5.900737 8.602980 1.080376 45 H 9.178606 2.745569 11.343461 2.162023 9.655605 46 H 7.215438 4.024594 8.804395 2.146265 6.909520 47 H 10.891858 5.076193 13.183341 3.404405 10.994638 48 H 9.318978 5.884802 11.090368 3.404816 8.700958 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804439 6.147604 8.073927 7.526056 8.390384 33 H 5.750885 4.818859 6.824262 6.056777 6.956214 34 H 7.015412 6.353480 8.221974 7.663095 8.508089 35 H 6.210156 4.757885 7.160895 5.938323 7.045176 36 H 7.669202 6.419451 8.737473 7.657816 8.733860 37 H 6.493517 5.652874 7.607493 6.899520 7.785944 38 H 6.944156 5.172133 7.784631 6.247542 7.483240 39 H 8.780652 6.968221 9.661181 8.040832 9.333627 40 H 11.149561 10.204555 12.379720 11.532026 12.556123 41 H 11.192495 9.447375 12.120996 10.522463 11.817596 42 H 9.263693 8.440888 10.375446 9.645468 10.549661 43 H 2.930437 4.299425 4.259046 5.300309 5.283876 44 H 9.809187 8.158569 10.519566 8.993316 10.147709 45 H 1.084319 3.401955 2.131923 3.872581 3.385230 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270250 3.313874 0.000000 34 H 9.872196 2.594743 1.778499 0.000000 35 H 8.294508 3.058488 4.278982 4.728827 0.000000 36 H 10.021364 2.493458 4.742652 4.532184 1.775994 37 H 9.104867 2.475119 4.897101 4.856676 1.774472 38 H 8.649782 4.034889 2.569636 3.478564 3.478442 39 H 10.483961 4.302112 4.508539 4.618764 3.515532 40 H 13.915361 4.512835 6.141362 4.679011 6.467913 41 H 12.962916 5.792899 6.572438 6.160335 5.545479 42 H 11.829440 4.755471 3.633463 2.541231 6.740823 43 H 6.623983 5.157246 4.670297 5.287182 5.937310 44 H 11.132223 6.907464 4.774193 5.187606 7.119981 45 H 4.583850 6.829574 6.007232 7.069153 6.643144 46 H 4.598122 5.586608 4.273272 5.818361 3.954900 47 H 2.675286 8.948480 7.739526 9.080436 8.161431 48 H 2.675749 8.057719 6.507079 8.166183 6.183128 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813989 0.000000 39 H 3.143466 4.684462 2.397747 0.000000 40 H 4.979137 6.186077 6.023270 4.948233 0.000000 41 H 4.515228 6.282294 4.737425 2.494678 4.297680 42 H 6.246848 7.042606 4.523126 5.258038 4.312510 43 H 6.830874 5.624827 6.643483 8.317689 9.353753 44 H 7.182736 8.308139 3.710953 4.566090 6.818833 45 H 7.950160 6.656978 7.497052 9.292693 11.200919 46 H 5.626261 5.096599 4.213209 5.940951 9.436984 47 H 9.706092 8.494169 8.831131 10.722203 13.289957 48 H 7.927298 7.346500 6.302356 8.005915 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046243 0.000000 43 H 10.462226 7.600848 0.000000 44 H 5.546843 4.165933 9.359498 0.000000 45 H 11.636229 9.358089 2.296343 10.332033 0.000000 46 H 8.423861 7.820595 4.765330 7.320352 4.294493 47 H 13.174206 11.229143 4.716379 11.492198 2.455401 48 H 10.457906 10.006413 6.316249 8.899197 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627584 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687295882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266015614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003360 -0.000002205 2 9 0.000000319 -0.000002066 -0.000000294 3 9 -0.000000330 0.000001762 0.000000302 4 8 -0.000000221 0.000001567 0.000000592 5 7 0.000000137 -0.000000709 0.000002976 6 7 0.000000123 -0.000000481 -0.000001403 7 7 0.000000089 0.000000787 0.000004059 8 7 0.000000452 -0.000000571 0.000005316 9 7 -0.000000460 0.000001778 -0.000000310 10 6 -0.000000185 0.000000081 0.000000138 11 6 0.000000000 -0.000000395 -0.000001832 12 6 0.000000197 -0.000001252 0.000001308 13 6 -0.000000049 0.000000650 -0.000000012 14 6 -0.000000234 0.000001080 -0.000002745 15 6 -0.000000014 -0.000000879 -0.000001459 16 6 0.000000133 -0.000000514 -0.000000182 17 6 -0.000000108 0.000002193 0.000000715 18 6 0.000000323 -0.000001432 -0.000001401 19 6 0.000000011 -0.000000186 -0.000000013 20 6 -0.000000487 0.000002506 0.000000506 21 6 0.000000194 -0.000001702 0.000003550 22 6 0.000000395 -0.000002729 -0.000001990 23 6 -0.000000181 0.000001410 0.000000256 24 6 0.000000118 -0.000000811 -0.000001391 25 6 -0.000000227 0.000000178 0.000004588 26 6 0.000000158 -0.000001493 -0.000001883 27 6 -0.000000120 0.000000854 -0.000000635 28 6 0.000000006 -0.000000965 -0.000001621 29 6 -0.000000227 0.000001458 -0.000000294 30 6 -0.000000174 0.000000630 -0.000000832 31 6 0.000000069 0.000001303 -0.000000649 32 1 0.000000208 -0.000001323 -0.000001919 33 1 0.000000301 -0.000001394 0.000001414 34 1 0.000000352 -0.000002232 0.000000946 35 1 -0.000000363 0.000001970 -0.000002456 36 1 -0.000000304 0.000001543 -0.000002811 37 1 -0.000000129 0.000000605 -0.000004070 38 1 -0.000000329 0.000001564 0.000001662 39 1 -0.000000476 0.000003062 0.000000635 40 1 0.000000184 -0.000001090 -0.000000259 41 1 -0.000000578 0.000003782 0.000000765 42 1 0.000000466 -0.000002547 0.000003360 43 1 0.000000577 -0.000003932 -0.000002088 44 1 -0.000000178 0.000001500 0.000005951 45 1 0.000000412 -0.000002810 -0.000002201 46 1 -0.000000261 0.000001542 -0.000000365 47 1 0.000000242 -0.000001644 -0.000001818 48 1 -0.000000419 0.000002713 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000073 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= -2.77D-11 DEPred=-4.12D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 6.15D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00222 0.00321 0.00348 0.00505 0.00570 Eigenvalues --- 0.00758 0.00968 0.01175 0.01386 0.01497 Eigenvalues --- 0.01639 0.01827 0.01912 0.02090 0.02100 Eigenvalues --- 0.02150 0.02159 0.02163 0.02192 0.02195 Eigenvalues --- 0.02208 0.02213 0.02216 0.02225 0.02247 Eigenvalues --- 0.02255 0.02276 0.02287 0.02310 0.02463 Eigenvalues --- 0.02482 0.02510 0.02741 0.03036 0.03863 Eigenvalues --- 0.04902 0.05010 0.05332 0.05567 0.05616 Eigenvalues --- 0.05693 0.05958 0.06422 0.06483 0.06788 Eigenvalues --- 0.07646 0.08129 0.08366 0.09309 0.12621 Eigenvalues --- 0.14636 0.14827 0.15582 0.15931 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16037 0.16097 0.16169 0.16286 0.17208 Eigenvalues --- 0.17467 0.19362 0.19806 0.21924 0.22303 Eigenvalues --- 0.22700 0.23026 0.23369 0.23915 0.23974 Eigenvalues --- 0.24203 0.24712 0.24735 0.25001 0.25044 Eigenvalues --- 0.25200 0.25463 0.25888 0.26501 0.27541 Eigenvalues --- 0.27898 0.28881 0.29388 0.30328 0.31597 Eigenvalues --- 0.32263 0.32755 0.33718 0.34438 0.34521 Eigenvalues --- 0.34558 0.34635 0.34663 0.34865 0.35099 Eigenvalues --- 0.35425 0.35492 0.35507 0.35584 0.35656 Eigenvalues --- 0.35664 0.35748 0.35997 0.36063 0.36203 Eigenvalues --- 0.36452 0.40490 0.41247 0.41982 0.42637 Eigenvalues --- 0.42882 0.43421 0.44484 0.45598 0.46477 Eigenvalues --- 0.46580 0.46826 0.47484 0.47688 0.47854 Eigenvalues --- 0.47981 0.49015 0.49760 0.50221 0.51819 Eigenvalues --- 0.52820 0.53682 0.54714 0.56330 0.61451 Eigenvalues --- 0.64519 0.65035 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.05262819D-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: 0.64723 0.35277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 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-0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 -0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.468176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705513 2.595684 2 9 0 -3.549864 -0.990166 1.769157 3 9 0 -6.992504 -0.954775 -1.395908 4 8 0 -0.814897 0.233621 -1.268200 5 7 0 -2.115234 2.018402 0.699918 6 7 0 1.554686 -1.054364 0.250358 7 7 0 -1.846388 2.725122 -0.422525 8 7 0 -3.654824 3.571692 0.625288 9 7 0 8.629495 0.996568 -1.668695 10 6 0 -1.513367 -0.223572 -0.136420 11 6 0 -0.879277 -1.582871 0.286738 12 6 0 -1.363363 0.816521 1.001565 13 6 0 -2.998601 -0.432828 -0.467605 14 6 0 -0.818243 -2.562395 -0.889794 15 6 0 0.488381 -1.411231 0.896972 16 6 0 -3.943182 -0.800849 0.488937 17 6 0 -3.470803 -0.251698 -1.767521 18 6 0 2.657454 -0.985961 1.075776 19 6 0 -5.286569 -0.982338 0.210827 20 6 0 -4.810219 -0.423473 -2.099746 21 6 0 -3.199290 2.529222 1.301107 22 6 0 2.415491 -1.303166 2.383780 23 6 0 -5.696057 -0.785857 -1.098652 24 6 0 3.952198 -0.574305 0.499652 25 6 0 -2.796623 3.644125 -0.421135 26 6 0 5.150541 -0.725446 1.208367 27 6 0 3.987707 -0.017330 -0.784491 28 6 0 6.355411 -0.321104 0.656554 29 6 0 5.187313 0.388503 -1.347624 30 6 0 6.376839 0.239155 -0.626068 31 6 0 7.622649 0.657800 -1.202991 32 1 0 -1.531807 -1.999892 1.058729 33 1 0 -0.308661 1.079692 1.102055 34 1 0 -1.729328 0.428575 1.951062 35 1 0 -0.158108 -2.178110 -1.668090 36 1 0 -1.813803 -2.713982 -1.313588 37 1 0 -0.436513 -3.528267 -0.550809 38 1 0 -1.009723 1.181093 -1.368020 39 1 0 -2.757253 0.025077 -2.533752 40 1 0 -5.983812 -1.264712 0.989140 41 1 0 -5.164373 -0.280449 -3.113274 42 1 0 -3.607949 2.119664 2.213458 43 1 0 3.100197 -1.310057 3.218786 44 1 0 -2.865148 4.390465 -1.199269 45 1 0 5.151547 -1.173487 2.195791 46 1 0 3.060983 0.095095 -1.334494 47 1 0 7.278850 -0.442842 1.211039 48 1 0 5.206637 0.821465 -2.341296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601446 4.266524 6.292171 0.000000 5 N 5.072890 3.500417 6.084409 2.958007 0.000000 6 N 2.560173 5.326096 8.704858 3.095132 4.807526 7 N 5.961426 4.637743 6.400907 2.826078 1.353370 8 N 7.157575 4.704254 5.976139 4.774222 2.188291 9 N 9.348762 12.810258 15.745762 9.483619 11.050053 10 C 3.851402 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111414 6.371604 2.391991 3.829814 12 C 3.662622 2.938384 6.369662 2.406745 1.449420 13 C 5.013790 2.370152 4.133453 2.419435 2.855167 14 C 3.921329 4.123551 6.400163 2.821508 5.019270 15 C 1.745436 4.152761 7.837684 3.015301 4.310455 16 C 5.233179 1.352592 3.588132 3.734143 3.366613 17 C 6.249746 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245926 9.961520 4.363350 5.652080 19 C 6.540921 2.333366 2.343623 4.864352 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589534 21 C 5.940777 3.567641 5.813827 4.190041 1.340725 22 C 1.715843 6.005097 10.144840 5.112150 5.864782 23 C 7.495832 3.587787 1.340772 4.989369 4.890912 24 C 3.982048 7.620073 11.114153 5.148130 6.601209 25 C 7.097643 5.180869 6.301228 4.034389 2.089025 26 C 4.706721 8.722477 12.421287 6.529904 7.783232 27 C 4.968618 8.017637 11.037104 4.833421 6.602542 28 C 6.080643 9.989995 13.519651 7.444845 8.787889 29 C 6.287034 9.378342 12.253761 6.004733 7.757331 30 C 6.760106 10.285318 13.444607 7.220349 8.777201 31 C 8.191298 11.677949 14.705111 8.448453 10.014921 32 H 2.775944 2.365757 6.077559 3.304109 4.076250 33 H 3.336536 3.903169 7.419746 2.567143 2.075234 34 H 3.342397 2.315225 6.388809 3.352288 2.059571 35 H 4.387241 4.972915 6.948352 2.531350 5.200819 36 H 4.788427 3.935576 5.469966 3.112593 5.151750 37 H 3.828433 4.638658 7.093523 3.848328 5.928572 38 H 5.213339 4.583509 6.352666 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327630 3.852553 40 H 6.947504 2.570585 2.608060 5.835946 5.082164 41 H 8.350634 5.191191 2.597330 4.752526 5.396518 42 H 5.819435 3.141946 5.825368 4.845641 2.128205 43 H 2.452850 6.813741 11.103344 6.151744 6.680124 44 H 8.044352 6.183170 6.756132 4.635476 3.129851 45 H 4.440703 8.713792 12.665942 7.041139 8.076626 46 H 4.896774 7.383341 10.108342 3.878921 5.884824 47 H 6.781881 10.856892 14.516535 8.491936 9.724596 48 H 7.107957 9.841450 12.363973 6.144589 8.018194 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977102 2.255002 0.000000 9 N 7.611965 10.690415 12.759237 0.000000 10 C 3.201993 2.981201 4.423807 10.330260 0.000000 11 C 2.490947 4.471819 5.864111 10.044599 1.558469 12 C 3.546763 2.429836 3.603241 10.345043 1.548969 13 C 4.651257 3.361886 4.202526 11.777029 1.536031 14 C 3.033957 5.406779 6.925943 10.125841 2.553598 15 C 1.297101 4.929669 6.486099 8.868928 2.546650 16 C 5.508878 4.202354 4.384159 12.882480 2.574553 17 C 5.474637 3.648177 4.514168 12.164915 2.548105 18 C 1.379164 6.025084 7.798717 6.864970 4.409807 19 C 6.841748 5.097179 4.855261 14.181168 3.864371 20 C 6.814178 4.637996 4.972131 13.521399 3.842375 21 C 6.045366 2.199915 1.323248 12.291823 3.533652 22 C 2.313953 6.501236 7.981557 7.766928 4.790913 23 C 7.380053 5.253957 5.111441 14.447264 4.328620 24 C 2.457777 6.735000 8.664402 5.389479 5.513619 25 C 6.438990 1.321936 1.355270 11.795005 4.084960 26 C 3.735792 7.970148 9.815286 4.831764 6.816744 27 C 2.840061 6.456682 8.560190 4.832805 5.542955 28 C 4.873359 8.815521 10.740561 3.509202 7.909234 29 C 4.222723 7.469173 9.602524 3.510193 6.836721 30 C 5.068972 8.593191 10.644527 2.595227 7.918916 31 C 6.470232 9.723457 11.790452 1.159907 9.240193 32 H 3.327750 4.961736 5.978095 10.939363 2.141035 33 H 2.958318 2.719631 4.199307 9.358130 2.164171 34 H 3.984501 3.304806 3.917192 10.987742 2.197616 35 H 2.806583 5.333236 7.109629 9.343477 2.828950 36 H 4.067797 5.511707 6.830688 11.088587 2.770943 37 H 3.275201 6.411637 7.883537 10.193935 3.500334 38 H 3.767307 1.994491 4.084703 9.645672 1.934833 39 H 5.244928 3.546435 4.833596 11.460810 2.712247 40 H 7.577532 5.918602 5.380276 15.024188 4.726070 41 H 7.553722 5.223276 5.576251 13.927972 4.711129 42 H 6.370323 3.227705 2.152409 12.887494 3.924278 43 H 3.356420 7.349186 8.728575 7.731826 5.807136 44 H 7.161181 2.101088 2.150113 11.994404 4.924054 45 H 4.091004 8.427682 10.125975 5.633783 7.124789 46 H 2.470211 5.641898 7.812140 5.650901 4.739367 47 H 5.836345 9.796658 11.662110 3.491277 8.897573 48 H 4.855116 7.553195 9.741143 3.492708 7.149268 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910431 3.076891 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843070 4.491972 17 C 3.564830 3.640088 1.394835 3.625714 4.911128 18 C 3.672513 4.406973 5.888882 4.292910 2.217589 19 C 4.448666 4.387791 2.448883 4.865582 5.831363 20 C 4.742554 4.799639 2.438428 4.687734 6.166940 21 C 4.829153 2.528576 3.455772 6.032743 5.411969 22 C 3.915522 4.547892 6.180637 4.770637 2.436396 23 C 5.075028 5.074521 2.792690 5.195457 6.528467 24 C 4.940211 5.517381 7.019202 5.351651 3.585573 25 C 5.612379 3.474717 4.082218 6.531043 6.171328 26 C 6.159812 6.697117 8.324844 6.588098 4.722606 27 C 5.223599 5.702566 7.005823 5.439265 4.124992 28 C 7.353199 7.809782 9.421983 7.673063 5.972288 29 C 6.584904 6.972319 8.273947 6.707019 5.509738 30 C 7.536857 7.930527 9.400827 7.725765 6.302171 31 C 8.917547 9.253846 10.702392 9.039713 7.719359 32 H 1.093467 2.822024 2.633793 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745629 1.089025 2.864091 4.224504 3.068261 35 H 2.166967 4.188975 3.543384 1.090504 2.754196 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726416 38 H 3.224087 2.423408 2.714981 3.778765 3.754283 39 H 3.750661 3.881724 2.129997 3.627309 4.936293 40 H 5.162448 5.067567 3.424270 5.647785 6.474507 41 H 5.623027 5.708145 3.422477 5.388876 7.022419 42 H 4.986649 2.864443 3.751616 6.271707 5.565993 43 H 4.950510 5.418650 7.180136 5.814031 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021400 45 H 6.338999 6.915949 8.606228 6.862091 4.846500 46 H 4.579259 5.054944 6.144001 4.723178 3.723807 47 H 8.289091 8.736001 10.413642 8.629537 6.866359 48 H 7.051648 7.371543 8.509400 7.060917 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795515 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507472 4.150146 6.834379 4.228060 4.783230 22 C 6.653982 7.279240 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898637 7.768210 1.475717 9.252282 9.141092 25 C 4.679810 4.176687 7.309268 5.291821 4.839179 26 C 9.122449 9.132794 2.510166 10.487819 10.500073 27 C 8.070597 7.526663 2.483629 9.377318 8.904962 28 C 10.311124 10.121040 3.780565 11.669259 11.501259 29 C 9.389007 8.691901 3.763270 10.677554 10.058610 30 C 10.432051 9.925720 4.269778 11.757020 11.303144 31 C 11.779589 11.144979 5.705076 13.089570 12.511975 32 H 2.752653 3.847541 4.310250 3.981531 4.817577 33 H 4.137885 4.472831 3.614616 5.461302 5.724951 34 H 2.924114 4.162135 4.691577 4.203933 5.160128 35 H 4.569070 3.833393 4.108213 5.591182 4.990713 36 H 3.382814 3.002424 5.356048 4.169237 3.852660 37 H 4.562522 4.628521 4.322237 5.530360 5.582854 38 H 3.997694 2.875658 4.910850 5.046246 4.189728 39 H 3.350407 1.082991 6.585586 3.865882 2.145746 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408189 4.635770 7.084808 4.055948 5.149439 43 H 7.571035 8.316336 2.212138 8.915889 9.573270 44 H 5.564345 4.715868 8.036225 6.059593 5.269550 45 H 9.261010 9.534278 2.740456 10.626894 10.874324 46 H 7.292869 6.555304 2.672250 8.557482 7.925297 47 H 11.250938 11.156317 4.655166 12.616704 12.534243 48 H 9.713975 8.762355 4.630497 10.948717 10.096812 21 22 23 24 25 21 C 0.000000 22 C 6.883687 0.000000 23 C 4.793999 8.842632 0.000000 24 C 7.836963 2.538236 9.782032 0.000000 25 C 2.090758 7.714232 5.337648 8.011840 0.000000 26 C 8.962207 3.032467 11.089394 1.400410 9.214437 27 C 7.904909 3.763399 9.719291 1.400180 7.717864 28 C 9.991603 4.412564 12.187478 2.421604 10.032158 29 C 9.051716 4.946525 10.949376 2.421763 8.671833 30 C 10.032979 5.208667 12.125543 2.794253 9.787146 31 C 11.264417 6.620031 13.397124 4.229573 10.866953 32 H 4.832402 4.221652 4.844497 5.693783 5.970317 33 H 3.239830 3.839509 6.111253 4.610153 3.884120 34 H 2.644985 4.512837 5.148838 5.949125 4.135964 35 H 6.342231 4.879199 5.738598 4.915883 6.512686 36 H 6.020580 5.792051 4.340019 6.411927 6.495224 37 H 6.910550 4.657984 5.956823 5.393528 7.551831 38 H 3.706196 5.655053 5.089516 5.584825 3.186869 39 H 4.601335 7.259726 3.369524 7.387660 4.190729 40 H 4.716441 8.514387 2.161245 9.971988 6.020276 41 H 5.589504 9.419017 2.144021 9.810782 5.315650 42 H 1.080335 6.930123 4.875687 8.206730 3.150129 43 H 7.622408 1.079864 9.812703 2.942945 8.518535 44 H 3.134926 8.552241 5.900719 8.602992 1.080376 45 H 9.178616 2.745570 11.343461 2.162023 9.655625 46 H 7.215426 4.024593 8.804399 2.146265 6.909514 47 H 10.891864 5.076193 13.183343 3.404404 10.994656 48 H 9.318967 5.884801 11.090373 3.404816 8.700954 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804438 6.147605 8.073926 7.526056 8.390384 33 H 5.750888 4.818848 6.824262 6.056765 6.956208 34 H 7.015409 6.353469 8.221969 7.663084 8.508080 35 H 6.210152 4.757889 7.160892 5.938327 7.045177 36 H 7.669199 6.419454 8.737470 7.657819 8.733860 37 H 6.493511 5.652877 7.607487 6.899523 7.785943 38 H 6.944171 5.172140 7.784645 6.247549 7.483251 39 H 8.780657 6.968228 9.661188 8.040840 9.333634 40 H 11.149560 10.204554 12.379719 11.532026 12.556123 41 H 11.192500 9.447383 12.121002 10.522472 11.817604 42 H 9.263693 8.440879 10.375444 9.645458 10.549655 43 H 2.930438 4.299424 4.259047 5.300307 5.283876 44 H 9.809206 8.158574 10.519585 8.993322 10.147722 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270242 3.313879 0.000000 34 H 9.872186 2.594749 1.778499 0.000000 35 H 8.294509 3.058488 4.278977 4.728826 0.000000 36 H 10.021365 2.493458 4.742652 4.532189 1.775994 37 H 9.104866 2.475119 4.897101 4.856679 1.774472 38 H 8.649792 4.034890 2.569638 3.478565 3.478438 39 H 10.483970 4.302108 4.508538 4.618766 3.515531 40 H 13.915361 4.512835 6.141361 4.679012 6.467921 41 H 12.962925 5.792894 6.572437 6.160336 5.545481 42 H 11.829433 4.755471 3.633464 2.541231 6.740822 43 H 6.623982 5.157246 4.670307 5.287181 5.937309 44 H 11.132236 6.907461 4.774196 5.187605 7.119975 45 H 4.583850 6.829573 6.007240 7.069153 6.643138 46 H 4.598122 5.586609 4.273254 5.818347 3.954908 47 H 2.675286 8.948479 7.739529 9.080433 8.161427 48 H 2.675749 8.057720 6.507062 8.166168 6.183134 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143461 4.684458 2.397742 0.000000 40 H 4.979148 6.186086 6.023265 4.948233 0.000000 41 H 4.515227 6.282293 4.737418 2.494678 4.297680 42 H 6.246851 7.042607 4.523127 5.258040 4.312503 43 H 6.830872 5.624823 6.643498 8.317693 9.353748 44 H 7.182727 8.308134 3.710950 4.566082 6.818815 45 H 7.950154 6.656968 7.497068 9.292698 11.200917 46 H 5.626268 5.096606 4.213212 5.940959 9.436984 47 H 9.706088 8.494162 8.831147 10.722209 13.289955 48 H 7.927304 7.346507 6.302359 8.005924 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046244 0.000000 43 H 10.462228 7.600849 0.000000 44 H 5.546827 4.165933 9.359515 0.000000 45 H 11.636232 9.358094 2.296346 10.332056 0.000000 46 H 8.423869 7.820581 4.765328 7.320349 4.294493 47 H 13.174212 11.229144 4.716380 11.492221 2.455401 48 H 10.457917 10.006399 6.316248 8.899197 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687391606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266111179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000319 -0.000002662 -0.000001949 2 9 0.000000333 -0.000002100 -0.000000294 3 9 -0.000000322 0.000001747 0.000000278 4 8 -0.000000115 0.000001512 0.000000606 5 7 0.000000455 -0.000000699 0.000003124 6 7 -0.000000145 -0.000000117 -0.000001339 7 7 -0.000000661 0.000000094 0.000003473 8 7 -0.000000074 -0.000001090 0.000004722 9 7 -0.000000476 0.000001718 -0.000000296 10 6 -0.000000154 0.000000132 0.000000151 11 6 0.000000053 -0.000000313 -0.000001701 12 6 0.000000274 -0.000001289 0.000001383 13 6 -0.000000068 0.000000540 0.000000221 14 6 -0.000000242 0.000001103 -0.000002769 15 6 0.000000397 -0.000001597 -0.000001841 16 6 0.000000140 -0.000000495 -0.000000229 17 6 -0.000000349 0.000002143 0.000000446 18 6 0.000000288 -0.000001245 -0.000001541 19 6 -0.000000107 -0.000000219 -0.000000156 20 6 -0.000000432 0.000002573 0.000000525 21 6 0.000000354 -0.000001573 0.000003775 22 6 0.000000478 -0.000003256 -0.000002033 23 6 -0.000000116 0.000001407 0.000000395 24 6 0.000000082 -0.000000644 -0.000001325 25 6 0.000000625 0.000001249 0.000005308 26 6 0.000000157 -0.000001557 -0.000001827 27 6 -0.000000145 0.000000829 -0.000000621 28 6 0.000000046 -0.000000936 -0.000001457 29 6 -0.000000352 0.000001427 -0.000000457 30 6 -0.000000228 0.000000539 -0.000000732 31 6 0.000000228 0.000001433 -0.000000749 32 1 0.000000172 -0.000001236 -0.000001950 33 1 0.000000257 -0.000001354 0.000001434 34 1 0.000000393 -0.000002329 0.000000969 35 1 -0.000000367 0.000001954 -0.000002460 36 1 -0.000000327 0.000001561 -0.000002809 37 1 -0.000000150 0.000000628 -0.000004043 38 1 -0.000000240 0.000001624 0.000001735 39 1 -0.000000491 0.000003064 0.000000657 40 1 0.000000206 -0.000001107 -0.000000243 41 1 -0.000000586 0.000003798 0.000000771 42 1 0.000000457 -0.000002615 0.000003353 43 1 0.000000616 -0.000003950 -0.000002053 44 1 -0.000000190 0.000001497 0.000005915 45 1 0.000000413 -0.000002751 -0.000002235 46 1 -0.000000250 0.000001492 -0.000000396 47 1 0.000000258 -0.000001600 -0.000001793 48 1 -0.000000413 0.000002668 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001631 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 0.000000084 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= 5.18D-11 DEPred=-1.47D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 3.71D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00200 0.00310 0.00329 0.00532 0.00627 Eigenvalues --- 0.00778 0.00945 0.01214 0.01448 0.01500 Eigenvalues --- 0.01615 0.01821 0.01912 0.02083 0.02101 Eigenvalues --- 0.02152 0.02161 0.02162 0.02194 0.02197 Eigenvalues --- 0.02209 0.02215 0.02216 0.02228 0.02249 Eigenvalues --- 0.02255 0.02276 0.02287 0.02307 0.02460 Eigenvalues --- 0.02479 0.02513 0.02755 0.03282 0.03876 Eigenvalues --- 0.04911 0.05027 0.05296 0.05554 0.05615 Eigenvalues --- 0.05690 0.05913 0.06409 0.06491 0.06857 Eigenvalues --- 0.07610 0.08230 0.08355 0.09300 0.12639 Eigenvalues --- 0.14665 0.15086 0.15662 0.15942 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16018 Eigenvalues --- 0.16042 0.16082 0.16193 0.16282 0.17205 Eigenvalues --- 0.17537 0.19302 0.19663 0.21936 0.22196 Eigenvalues --- 0.22704 0.22903 0.23352 0.23927 0.24074 Eigenvalues --- 0.24148 0.24717 0.24749 0.25003 0.25140 Eigenvalues --- 0.25207 0.25370 0.25873 0.26555 0.27371 Eigenvalues --- 0.27878 0.28848 0.29371 0.30338 0.31607 Eigenvalues --- 0.32292 0.32747 0.33412 0.34482 0.34513 Eigenvalues --- 0.34561 0.34657 0.34669 0.34859 0.35056 Eigenvalues --- 0.35448 0.35488 0.35520 0.35569 0.35641 Eigenvalues --- 0.35688 0.35737 0.36000 0.36075 0.36229 Eigenvalues --- 0.36330 0.40506 0.41315 0.41984 0.42684 Eigenvalues --- 0.42933 0.43438 0.44459 0.45517 0.46343 Eigenvalues --- 0.46646 0.46810 0.47524 0.47694 0.47857 Eigenvalues --- 0.47989 0.48780 0.49738 0.49862 0.51913 Eigenvalues --- 0.52783 0.53651 0.54755 0.56353 0.61217 Eigenvalues --- 0.64896 0.65061 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.67726743D-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: 0.50652 0.49348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 0.00000 1.87534 A3 2.09736 0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 -0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 0.00000 2.12127 A64 2.08434 0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 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D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.917516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705490 2.595693 2 9 0 -3.549873 -0.990173 1.769152 3 9 0 -6.992494 -0.954788 -1.395933 4 8 0 -0.814893 0.233629 -1.268187 5 7 0 -2.115241 2.018404 0.699929 6 7 0 1.554686 -1.054359 0.250361 7 7 0 -1.846387 2.725131 -0.422507 8 7 0 -3.654838 3.571688 0.625289 9 7 0 8.629497 0.996543 -1.668716 10 6 0 -1.513368 -0.223568 -0.136412 11 6 0 -0.879276 -1.582866 0.286746 12 6 0 -1.363371 0.816522 1.001577 13 6 0 -2.998599 -0.432827 -0.467606 14 6 0 -0.818243 -2.562391 -0.889784 15 6 0 0.488382 -1.411223 0.896979 16 6 0 -3.943185 -0.800854 0.488930 17 6 0 -3.470795 -0.251696 -1.767524 18 6 0 2.657455 -0.985952 1.075778 19 6 0 -5.286569 -0.982348 0.210812 20 6 0 -4.810208 -0.423474 -2.099757 21 6 0 -3.199308 2.529215 1.301107 22 6 0 2.415493 -1.303151 2.383783 23 6 0 -5.696050 -0.785865 -1.098669 24 6 0 3.952199 -0.574302 0.499650 25 6 0 -2.796622 3.644134 -0.421121 26 6 0 5.150543 -0.725447 1.208362 27 6 0 3.987707 -0.017331 -0.784494 28 6 0 6.355414 -0.321110 0.656545 29 6 0 5.187312 0.388496 -1.347632 30 6 0 6.376840 0.239145 -0.626079 31 6 0 7.622650 0.657783 -1.203008 32 1 0 -1.531805 -1.999886 1.058738 33 1 0 -0.308670 1.079694 1.102074 34 1 0 -1.729341 0.428573 1.951070 35 1 0 -0.158110 -2.178106 -1.668083 36 1 0 -1.813803 -2.713982 -1.313576 37 1 0 -0.436509 -3.528262 -0.550800 38 1 0 -1.009718 1.181101 -1.368004 39 1 0 -2.757241 0.025084 -2.533750 40 1 0 -5.983816 -1.264727 0.989120 41 1 0 -5.164357 -0.280450 -3.113286 42 1 0 -3.607977 2.119650 2.213450 43 1 0 3.100201 -1.310038 3.218790 44 1 0 -2.865139 4.390479 -1.199250 45 1 0 5.151550 -1.173485 2.195787 46 1 0 3.060981 0.095097 -1.334495 47 1 0 7.278854 -0.442852 1.211027 48 1 0 5.206635 0.821455 -2.341305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601435 4.266525 6.292171 0.000000 5 N 5.072879 3.500420 6.084415 2.958008 0.000000 6 N 2.560173 5.326102 8.704855 3.095126 4.807530 7 N 5.961411 4.637749 6.400920 2.826081 1.353370 8 N 7.157567 4.704255 5.976142 4.774219 2.188291 9 N 9.348762 12.810270 15.745753 9.483615 11.050072 10 C 3.851397 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111414 6.371603 2.391990 3.829814 12 C 3.662612 2.938386 6.369664 2.406745 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855170 14 C 3.921333 4.123544 6.400153 2.821512 5.019271 15 C 1.745436 4.152767 7.837684 3.015295 4.310456 16 C 5.233184 1.352592 3.588132 3.734143 3.366617 17 C 6.249744 3.613817 3.610372 2.745668 3.616518 18 C 2.534641 6.245935 9.961519 4.363342 5.652084 19 C 6.540928 2.333366 2.343623 4.864353 4.393298 20 C 7.397920 4.108290 2.353728 4.133502 4.589537 21 C 5.940770 3.567640 5.813825 4.190038 1.340725 22 C 1.715843 6.005108 10.144843 5.112140 5.864780 23 C 7.495837 3.587787 1.340772 4.989369 4.890917 24 C 3.982048 7.620083 11.114149 5.148122 6.601217 25 C 7.097630 5.180877 6.301245 4.034391 2.089026 26 C 4.706722 8.722489 12.421285 6.529897 7.783241 27 C 4.968618 8.017645 11.037097 4.833415 6.602553 28 C 6.080643 9.990007 13.519647 7.444839 8.787901 29 C 6.287034 9.378351 12.253752 6.004728 7.757345 30 C 6.760106 10.285329 13.444600 7.220343 8.777215 31 C 8.191299 11.677960 14.705103 8.448449 10.014938 32 H 2.775945 2.365757 6.077563 3.304109 4.076248 33 H 3.336518 3.903170 7.419748 2.567143 2.075234 34 H 3.342392 2.315226 6.388811 3.352288 2.059572 35 H 4.387245 4.972908 6.948336 2.531352 5.200821 36 H 4.788431 3.935564 5.469954 3.112602 5.151751 37 H 3.828440 4.638653 7.093515 3.848330 5.928572 38 H 5.213326 4.583510 6.352669 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327630 3.852554 40 H 6.947513 2.570585 2.608060 5.835946 5.082169 41 H 8.350634 5.191191 2.597330 4.752526 5.396521 42 H 5.819433 3.141938 5.825356 4.845636 2.128205 43 H 2.452850 6.813754 11.103349 6.151733 6.680121 44 H 8.044337 6.183178 6.756155 4.635479 3.129852 45 H 4.440704 8.713804 12.665942 7.041131 8.076633 46 H 4.896773 7.383348 10.108333 3.878915 5.884834 47 H 6.781882 10.856905 14.516532 8.491929 9.724609 48 H 7.107956 9.841458 12.363961 6.144585 8.018209 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611965 10.690425 12.759260 0.000000 10 C 3.201993 2.981204 4.423805 10.330263 0.000000 11 C 2.490947 4.471821 5.864109 10.044598 1.558469 12 C 3.546770 2.429837 3.603241 10.345061 1.548969 13 C 4.651256 3.361893 4.202524 11.777028 1.536031 14 C 3.033955 5.406784 6.925940 10.125835 2.553598 15 C 1.297101 4.929667 6.486100 8.868928 2.546649 16 C 5.508880 4.202362 4.384160 12.882484 2.574553 17 C 5.474631 3.648187 4.514165 12.164906 2.548105 18 C 1.379164 6.025080 7.798722 6.864970 4.409807 19 C 6.841748 5.097190 4.855263 14.181168 3.864371 20 C 6.814172 4.638007 4.972129 13.521387 3.842375 21 C 6.045372 2.199915 1.323249 12.291849 3.533648 22 C 2.313953 6.501226 7.981558 7.766929 4.790911 23 C 7.380050 5.253969 5.111442 14.447257 4.328620 24 C 2.457777 6.735000 8.664411 5.389479 5.513620 25 C 6.438990 1.321936 1.355270 11.795017 4.084963 26 C 3.735792 7.970147 9.815298 4.831764 6.816745 27 C 2.840060 6.456685 8.560200 4.832805 5.542956 28 C 4.873359 8.815524 10.740576 3.509202 7.909236 29 C 4.222722 7.469179 9.602538 3.510193 6.836723 30 C 5.068971 8.593197 10.644544 2.595228 7.918918 31 C 6.470232 9.723465 11.790472 1.159907 9.240196 32 H 3.327750 4.961737 5.978091 10.939363 2.141034 33 H 2.958326 2.719629 4.199309 9.358153 2.164171 34 H 3.984511 3.304807 3.917193 10.987765 2.197616 35 H 2.806582 5.333241 7.109626 9.343470 2.828949 36 H 4.067796 5.511715 6.830684 11.088581 2.770945 37 H 3.275197 6.411641 7.883534 10.193923 3.500334 38 H 3.767301 1.994494 4.084701 9.645671 1.934833 39 H 5.244920 3.546443 4.833591 11.460795 2.712247 40 H 7.577534 5.918612 5.380280 15.024192 4.726070 41 H 7.553714 5.223287 5.576249 13.927954 4.711129 42 H 6.370332 3.227705 2.152409 12.887527 3.924272 43 H 3.356420 7.349174 8.728576 7.731826 5.807134 44 H 7.161179 2.101088 2.150113 11.994410 4.924058 45 H 4.091003 8.427680 10.125986 5.633784 7.124789 46 H 2.470211 5.641902 7.812148 5.650901 4.739369 47 H 5.836344 9.796661 11.662127 3.491277 8.897574 48 H 4.855115 7.553204 9.741158 3.492709 7.149271 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843063 4.491975 17 C 3.564829 3.640088 1.394835 3.625710 4.911126 18 C 3.672512 4.406979 5.888882 4.292909 2.217589 19 C 4.448665 4.387793 2.448884 4.865572 5.831365 20 C 4.742553 4.799640 2.438428 4.687727 6.166938 21 C 4.829150 2.528576 3.455766 6.032738 5.411971 22 C 3.915522 4.547892 6.180638 4.770637 2.436396 23 C 5.075027 5.074523 2.792690 5.195449 6.528467 24 C 4.940210 5.517391 7.019201 5.351648 3.585573 25 C 5.612381 3.474718 4.082226 6.531048 6.171327 26 C 6.159811 6.697127 8.324843 6.588095 4.722605 27 C 5.223599 5.702578 7.005821 5.439262 4.124992 28 C 7.353198 7.809795 9.421982 7.673058 5.972287 29 C 6.584904 6.972334 8.273945 6.707015 5.509738 30 C 7.536856 7.930542 9.400826 7.725760 6.302171 31 C 8.917546 9.253862 10.702391 9.039707 7.719359 32 H 1.093467 2.822019 2.633796 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182338 2.623361 34 H 2.745628 1.089025 2.864092 4.224503 3.068266 35 H 2.166967 4.188977 3.543376 1.090504 2.754197 36 H 2.171127 4.245854 2.706117 1.092575 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778769 3.754277 39 H 3.750661 3.881725 2.129998 3.627309 4.936289 40 H 5.162447 5.067569 3.424270 5.647775 6.474511 41 H 5.623026 5.708147 3.422477 5.388871 7.022416 42 H 4.986644 2.864443 3.751605 6.271698 5.565997 43 H 4.950510 5.418650 7.180137 5.814032 3.496090 44 H 6.467820 4.457816 4.880308 7.254514 7.021399 45 H 6.338998 6.915957 8.606228 6.862087 4.846500 46 H 4.579259 5.054956 6.143998 4.723176 3.723807 47 H 8.289090 8.736014 10.413642 8.629532 6.866358 48 H 7.051648 7.371558 8.509397 7.060912 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795509 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507469 4.150140 6.834387 4.228058 4.783225 22 C 6.653988 7.279238 1.367493 8.009150 8.549077 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898640 7.768203 1.475717 9.252284 9.141085 25 C 4.679820 4.176697 7.309265 5.291834 4.839192 26 C 9.122454 9.132788 2.510165 10.487823 10.500067 27 C 8.070598 7.526654 2.483628 9.377318 8.904952 28 C 10.311129 10.121033 3.780565 11.669262 11.501251 29 C 9.389009 8.691891 3.763270 10.677553 10.058598 30 C 10.432054 9.925711 4.269778 11.757021 11.303134 31 C 11.779593 11.144970 5.705076 13.089570 12.511963 32 H 2.752655 3.847546 4.310250 3.981534 4.817581 33 H 4.137886 4.472831 3.614621 5.461304 5.724952 34 H 2.924115 4.162135 4.691588 4.203935 5.160128 35 H 4.569060 3.833383 4.108213 5.591169 4.990700 36 H 3.382802 3.002423 5.356048 4.169223 3.852655 37 H 4.562517 4.628519 4.322235 5.530354 5.582850 38 H 3.997696 2.875660 4.910841 5.046248 4.189730 39 H 3.350407 1.082991 6.585577 3.865882 2.145746 40 H 2.151637 3.865306 8.646201 1.082430 3.409725 41 H 3.839016 2.163343 8.900940 3.399592 1.083106 42 H 3.408178 4.635758 7.084822 4.055937 5.149426 43 H 7.571043 8.316333 2.212138 8.915897 9.573270 44 H 5.564358 4.715882 8.036219 6.059610 5.269569 45 H 9.261016 9.534273 2.740456 10.626899 10.874320 46 H 7.292869 6.555294 2.672250 8.557479 7.925286 47 H 11.250944 11.156310 4.655166 12.616708 12.534236 48 H 9.713976 8.762344 4.630497 10.948714 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.793996 8.842635 0.000000 24 C 7.836977 2.538236 9.782029 0.000000 25 C 2.090758 7.714224 5.337663 8.011841 0.000000 26 C 8.962223 3.032467 11.089393 1.400410 9.214439 27 C 7.904923 3.763399 9.719285 1.400180 7.717867 28 C 9.991623 4.412565 12.187475 2.421604 10.032162 29 C 9.051734 4.946525 10.949369 2.421763 8.671840 30 C 10.033000 5.208668 12.125538 2.794253 9.787153 31 C 11.264441 6.620031 13.397118 4.229573 10.866962 32 H 4.832397 4.221652 4.844501 5.693783 5.970318 33 H 3.239832 3.839505 6.111255 4.610165 3.884118 34 H 2.644986 4.512844 5.148840 5.949141 4.135965 35 H 6.342226 4.879201 5.738584 4.915881 6.512690 36 H 6.020573 5.792051 4.340007 6.411925 6.495232 37 H 6.910546 4.657984 5.956817 5.393522 7.551835 38 H 3.706193 5.655042 5.089519 5.584818 3.186870 39 H 4.601328 7.259720 3.369524 7.387649 4.190737 40 H 4.716440 8.514397 2.161245 9.971993 6.020290 41 H 5.589499 9.419014 2.144021 9.810771 5.315663 42 H 1.080335 6.930135 4.875674 8.206750 3.150129 43 H 7.622413 1.079864 9.812708 2.942945 8.518526 44 H 3.134926 8.552230 5.900739 8.602989 1.080376 45 H 9.178631 2.745571 11.343461 2.162023 9.655625 46 H 7.215438 4.024593 8.804391 2.146265 6.909517 47 H 10.891885 5.076194 13.183341 3.404404 10.994660 48 H 9.318986 5.884801 11.090364 3.404817 8.700962 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526056 8.390384 33 H 5.750899 4.818865 6.824277 6.056784 6.956226 34 H 7.015425 6.353486 8.221988 7.663102 8.508100 35 H 6.210149 4.757886 7.160888 5.938322 7.045172 36 H 7.669195 6.419452 8.737466 7.657815 8.733856 37 H 6.493503 5.652870 7.607478 6.899515 7.785933 38 H 6.944164 5.172135 7.784639 6.247546 7.483247 39 H 8.780647 6.968215 9.661175 8.040825 9.333621 40 H 11.149567 10.204556 12.379725 11.532027 12.556126 41 H 11.192490 9.447368 12.120990 10.522455 11.817589 42 H 9.263717 8.440898 10.375472 9.645481 10.549682 43 H 2.930439 4.299423 4.259048 5.300307 5.283876 44 H 9.809203 8.158573 10.519584 8.993323 10.147723 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270263 3.313872 0.000000 34 H 9.872208 2.594743 1.778499 0.000000 35 H 8.294503 3.058489 4.278983 4.728827 0.000000 36 H 10.021360 2.493458 4.742653 4.532185 1.775994 37 H 9.104856 2.475120 4.897100 4.856677 1.774472 38 H 8.649790 4.034889 2.569638 3.478565 3.478441 39 H 10.483955 4.302113 4.508538 4.618766 3.515524 40 H 13.915365 4.512838 6.141363 4.679013 6.467908 41 H 12.962908 5.792899 6.572438 6.160337 5.545468 42 H 11.829464 4.755462 3.633468 2.541231 6.740814 43 H 6.623983 5.157246 4.670301 5.287188 5.937310 44 H 11.132240 6.907464 4.774194 5.187607 7.119980 45 H 4.583850 6.829572 6.007248 7.069168 6.643135 46 H 4.598122 5.586609 4.273271 5.818362 3.954906 47 H 2.675286 8.948478 7.739543 9.080452 8.161422 48 H 2.675750 8.057719 6.507084 8.166187 6.183129 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977585 4.813989 0.000000 39 H 3.143466 4.684459 2.397743 0.000000 40 H 4.979132 6.186077 6.023267 4.948233 0.000000 41 H 4.515224 6.282290 4.737421 2.494678 4.297680 42 H 6.246836 7.042598 4.523122 5.258029 4.312493 43 H 6.830873 5.624824 6.643485 8.317686 9.353761 44 H 7.182739 8.308141 3.710953 4.566094 6.818832 45 H 7.950151 6.656961 7.497060 9.292689 11.200926 46 H 5.626267 5.096602 4.213208 5.940945 9.436983 47 H 9.706083 8.494152 8.831141 10.722197 13.289963 48 H 7.927300 7.346498 6.302358 8.005909 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046232 0.000000 43 H 10.462225 7.600863 0.000000 44 H 5.546847 4.165933 9.359501 0.000000 45 H 11.636224 9.358117 2.296348 10.332051 0.000000 46 H 8.423854 7.820596 4.765327 7.320348 4.294493 47 H 13.174200 11.229173 4.716382 11.492220 2.455402 48 H 10.457898 10.006423 6.316247 8.899200 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627584 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685912703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264632234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3029 1922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000501 -0.000003360 -0.000002166 2 9 0.000000343 -0.000002062 -0.000000356 3 9 -0.000000358 0.000001794 0.000000301 4 8 -0.000000191 0.000001647 0.000000535 5 7 -0.000000014 -0.000000748 0.000002720 6 7 -0.000000035 -0.000000475 -0.000001390 7 7 0.000000174 0.000000495 0.000003626 8 7 0.000000357 -0.000000632 0.000005268 9 7 -0.000000346 0.000001844 -0.000000322 10 6 -0.000000119 0.000000095 0.000000246 11 6 0.000000020 -0.000000294 -0.000001669 12 6 0.000000237 -0.000001271 0.000001285 13 6 -0.000000099 0.000000608 0.000000169 14 6 -0.000000230 0.000001060 -0.000002792 15 6 0.000000195 -0.000000937 -0.000001627 16 6 0.000000179 -0.000000534 -0.000000075 17 6 -0.000000329 0.000002145 0.000000453 18 6 0.000000234 -0.000001348 -0.000001520 19 6 -0.000000132 -0.000000150 -0.000000161 20 6 -0.000000439 0.000002545 0.000000525 21 6 0.000000358 -0.000001430 0.000003869 22 6 0.000000454 -0.000002868 -0.000001915 23 6 -0.000000071 0.000001389 0.000000334 24 6 0.000000105 -0.000000770 -0.000001355 25 6 -0.000000154 0.000000155 0.000004952 26 6 0.000000242 -0.000001557 -0.000001811 27 6 -0.000000140 0.000000854 -0.000000713 28 6 0.000000063 -0.000000899 -0.000001610 29 6 -0.000000139 0.000001465 -0.000000316 30 6 -0.000000063 0.000000641 -0.000000856 31 6 -0.000000260 0.000001202 -0.000000549 32 1 0.000000176 -0.000001321 -0.000001965 33 1 0.000000230 -0.000001307 0.000001432 34 1 0.000000372 -0.000002293 0.000000953 35 1 -0.000000356 0.000001964 -0.000002448 36 1 -0.000000304 0.000001565 -0.000002789 37 1 -0.000000153 0.000000636 -0.000004047 38 1 -0.000000210 0.000001639 0.000001691 39 1 -0.000000516 0.000003017 0.000000656 40 1 0.000000203 -0.000001080 -0.000000234 41 1 -0.000000591 0.000003790 0.000000773 42 1 0.000000447 -0.000002543 0.000003380 43 1 0.000000611 -0.000003922 -0.000002052 44 1 -0.000000184 0.000001422 0.000005895 45 1 0.000000406 -0.000002768 -0.000002244 46 1 -0.000000252 0.000001508 -0.000000379 47 1 0.000000223 -0.000001610 -0.000001800 48 1 -0.000000445 0.000002696 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005895 RMS 0.000001626 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 0.000000102 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= -2.36D-11 DEPred=-1.92D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.06D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00215 0.00293 0.00397 0.00439 0.00671 Eigenvalues --- 0.00773 0.00947 0.01139 0.01400 0.01503 Eigenvalues --- 0.01729 0.01857 0.01921 0.02094 0.02101 Eigenvalues --- 0.02150 0.02160 0.02180 0.02193 0.02204 Eigenvalues --- 0.02208 0.02215 0.02216 0.02228 0.02247 Eigenvalues --- 0.02257 0.02276 0.02287 0.02319 0.02464 Eigenvalues --- 0.02503 0.02519 0.02760 0.03154 0.03875 Eigenvalues --- 0.04922 0.05009 0.05324 0.05542 0.05615 Eigenvalues --- 0.05691 0.05931 0.06473 0.06499 0.06828 Eigenvalues --- 0.07625 0.08208 0.08402 0.09307 0.12458 Eigenvalues --- 0.14756 0.15016 0.15661 0.15932 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16043 0.16072 0.16169 0.16298 0.17200 Eigenvalues --- 0.17587 0.19354 0.19814 0.21940 0.22284 Eigenvalues --- 0.22705 0.23046 0.23398 0.23897 0.23986 Eigenvalues --- 0.24160 0.24725 0.24866 0.24889 0.25041 Eigenvalues --- 0.25223 0.25438 0.25880 0.26554 0.27416 Eigenvalues --- 0.27962 0.28898 0.29387 0.30415 0.31627 Eigenvalues --- 0.32349 0.32684 0.33406 0.34511 0.34534 Eigenvalues --- 0.34566 0.34647 0.34684 0.34845 0.35082 Eigenvalues --- 0.35423 0.35489 0.35516 0.35574 0.35651 Eigenvalues --- 0.35703 0.35736 0.35999 0.36074 0.36197 Eigenvalues --- 0.36359 0.40257 0.41444 0.41980 0.42677 Eigenvalues --- 0.42979 0.43440 0.44678 0.45666 0.46487 Eigenvalues --- 0.46638 0.46826 0.47388 0.47676 0.47823 Eigenvalues --- 0.47978 0.48938 0.49782 0.49903 0.51814 Eigenvalues --- 0.52764 0.53698 0.54671 0.56307 0.61068 Eigenvalues --- 0.64834 0.65001 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.20953010D-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= 2.15453093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 0.00000 -0.00000 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0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.134432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760994 -1.705560 2.595667 2 9 0 -3.549848 -0.990099 1.769175 3 9 0 -6.992520 -0.954746 -1.395855 4 8 0 -0.814899 0.233589 -1.268233 5 7 0 -2.115194 2.018401 0.699892 6 7 0 1.554679 -1.054381 0.250348 7 7 0 -1.846393 2.725095 -0.422577 8 7 0 -3.654783 3.571696 0.625291 9 7 0 8.629479 0.996653 -1.668635 10 6 0 -1.513361 -0.223585 -0.136441 11 6 0 -0.879284 -1.582889 0.286720 12 6 0 -1.363324 0.816518 1.001533 13 6 0 -2.998601 -0.432827 -0.467607 14 6 0 -0.818256 -2.562416 -0.889808 15 6 0 0.488374 -1.411260 0.896958 16 6 0 -3.943178 -0.800810 0.488955 17 6 0 -3.470813 -0.251730 -1.767523 18 6 0 2.657445 -0.985985 1.075770 19 6 0 -5.286569 -0.982287 0.210863 20 6 0 -4.810235 -0.423494 -2.099730 21 6 0 -3.199225 2.529238 1.301114 22 6 0 2.415481 -1.303208 2.383769 23 6 0 -5.696068 -0.785837 -1.098618 24 6 0 3.952188 -0.574311 0.499656 25 6 0 -2.796623 3.644103 -0.421167 26 6 0 5.150532 -0.725473 1.208366 27 6 0 3.987695 -0.017294 -0.784468 28 6 0 6.355400 -0.321107 0.656567 29 6 0 5.187298 0.388561 -1.347589 30 6 0 6.376825 0.239194 -0.626037 31 6 0 7.622633 0.657864 -1.202946 32 1 0 -1.531820 -1.999900 1.058710 33 1 0 -0.308618 1.079681 1.101992 34 1 0 -1.729267 0.428584 1.951043 35 1 0 -0.158108 -2.178143 -1.668100 36 1 0 -1.813814 -2.713987 -1.313610 37 1 0 -0.436545 -3.528293 -0.550817 38 1 0 -1.009737 1.181056 -1.368073 39 1 0 -2.757267 0.025013 -2.533770 40 1 0 -5.983811 -1.264629 0.989190 41 1 0 -5.164396 -0.280496 -3.113260 42 1 0 -3.607847 2.119702 2.213491 43 1 0 3.100187 -1.310104 3.218777 44 1 0 -2.865176 4.390426 -1.199315 45 1 0 5.151538 -1.173547 2.195775 46 1 0 3.060969 0.095146 -1.334467 47 1 0 7.278840 -0.442861 1.211047 48 1 0 5.206621 0.821556 -2.341247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447284 0.000000 3 F 8.752882 4.676607 0.000000 4 O 4.601463 4.266522 6.292172 0.000000 5 N 5.072899 3.500381 6.084411 2.958013 0.000000 6 N 2.560174 5.326083 8.704856 3.095134 4.807499 7 N 5.961457 4.637694 6.400868 2.826078 1.353369 8 N 7.157576 4.704195 5.976135 4.774236 2.188292 9 N 9.348758 12.810220 15.745768 9.483610 11.049973 10 C 3.851409 2.892438 5.669383 1.406347 2.467419 11 C 2.834924 3.111428 6.371599 2.391990 3.829814 12 C 3.662631 2.938371 6.369669 2.406743 1.449420 13 C 5.013786 2.370151 4.133453 2.419436 2.855167 14 C 3.921322 4.123587 6.400174 2.821500 5.019271 15 C 1.745436 4.152756 7.837676 3.015311 4.310450 16 C 5.233168 1.352591 3.588131 3.734143 3.366596 17 C 6.249739 3.613816 3.610372 2.745671 3.616536 18 C 2.534640 6.245904 9.961512 4.363357 5.652053 19 C 6.540905 2.333366 2.343623 4.864352 4.393279 20 C 7.397908 4.108290 2.353728 4.133504 4.589551 21 C 5.940767 3.567597 5.813851 4.190055 1.340725 22 C 1.715843 6.005075 10.144825 5.112164 5.864772 23 C 7.495817 3.587787 1.340771 4.989370 4.890915 24 C 3.982047 7.620046 11.114149 5.148130 6.601165 25 C 7.097663 5.180808 6.301188 4.034397 2.089025 26 C 4.706720 8.722451 12.421281 6.529908 7.783198 27 C 4.968617 8.017605 11.037106 4.833412 6.602472 28 C 6.080641 9.989965 13.519649 7.444846 8.787841 29 C 6.287033 9.378307 12.253765 6.004721 7.757252 30 C 6.760104 10.285283 13.444608 7.220342 8.777133 31 C 8.191295 11.677911 14.705115 8.448444 10.014846 32 H 2.775945 2.365776 6.077539 3.304106 4.076251 33 H 3.336570 3.903165 7.419749 2.567130 2.075235 34 H 3.342381 2.315222 6.388831 3.352287 2.059572 35 H 4.387230 4.972948 6.948382 2.531348 5.200823 36 H 4.788425 3.935628 5.469981 3.112571 5.151749 37 H 3.828422 4.638691 7.093521 3.848324 5.928571 38 H 5.213374 4.583492 6.352645 0.972432 2.489912 39 H 6.456327 4.491544 4.493567 2.327634 3.852587 40 H 6.947488 2.570587 2.608057 5.835947 5.082143 41 H 8.350622 5.191191 2.597331 4.752529 5.396544 42 H 5.819403 3.141917 5.825428 4.845656 2.128204 43 H 2.452850 6.813715 11.103325 6.151759 6.680114 44 H 8.044380 6.183103 6.756068 4.635480 3.129851 45 H 4.440702 8.713769 12.665932 7.041147 8.076608 46 H 4.896772 7.383309 10.108347 3.878905 5.884742 47 H 6.781880 10.856862 14.516531 8.491938 9.724555 48 H 7.107955 9.841413 12.363982 6.144572 8.018101 6 7 8 9 10 6 N 0.000000 7 N 5.128797 0.000000 8 N 6.977081 2.255002 0.000000 9 N 7.611967 10.690373 12.759155 0.000000 10 C 3.201983 2.981191 4.423808 10.330237 0.000000 11 C 2.490947 4.471814 5.864108 10.044602 1.558469 12 C 3.546728 2.429838 3.603241 10.344968 1.548970 13 C 4.651252 3.361857 4.202524 11.777017 1.536031 14 C 3.033965 5.406768 6.925947 10.125870 2.553598 15 C 1.297101 4.929680 6.486093 8.868929 2.546650 16 C 5.508872 4.202309 4.384126 12.882461 2.574553 17 C 5.474635 3.648165 4.514198 12.164922 2.548105 18 C 1.379163 6.025090 7.798693 6.864969 4.409799 19 C 6.841742 5.097131 4.855228 14.181154 3.864370 20 C 6.814177 4.637975 4.972158 13.521412 3.842375 21 C 6.045332 2.199915 1.323248 12.291724 3.533658 22 C 2.313953 6.501260 7.981543 7.766924 4.790913 23 C 7.380051 5.253919 5.111438 14.447266 4.328620 24 C 2.457778 6.734993 8.664361 5.389478 5.513606 25 C 6.438984 1.321936 1.355270 11.794956 4.084953 26 C 3.735791 7.970154 9.815253 4.831762 6.816734 27 C 2.840064 6.456643 8.560125 4.832805 5.542933 28 C 4.873359 8.815516 10.740515 3.509200 7.909221 29 C 4.222725 7.469126 9.602448 3.510193 6.836697 30 C 5.068973 8.593161 10.644461 2.595227 7.918895 31 C 6.470233 9.723419 11.790376 1.159907 9.240171 32 H 3.327752 4.961728 5.978085 10.939367 2.141033 33 H 2.958275 2.719642 4.199310 9.358036 2.164168 34 H 3.984450 3.304807 3.917190 10.987647 2.197619 35 H 2.806586 5.333233 7.109643 9.343502 2.828955 36 H 4.067801 5.511680 6.830689 11.088610 2.770939 37 H 3.275222 6.411628 7.883535 10.193991 3.500333 38 H 3.767319 1.994495 4.084718 9.645664 1.934831 39 H 5.244929 3.546444 4.833649 11.460826 2.712248 40 H 7.577527 5.918548 5.380226 15.024170 4.726071 41 H 7.553722 5.223264 5.576295 13.927995 4.711130 42 H 6.370275 3.227704 2.152410 12.887369 3.924289 43 H 3.356420 7.349214 8.728559 7.731817 5.807136 44 H 7.161185 2.101088 2.150114 11.994376 4.924044 45 H 4.091000 8.427705 10.125959 5.633782 7.124783 46 H 2.470215 5.641841 7.812066 5.650902 4.739341 47 H 5.836345 9.796660 11.662070 3.491274 8.897561 48 H 4.855120 7.553129 9.741052 3.492710 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526491 2.528510 0.000000 14 C 1.532129 3.910430 3.076899 0.000000 15 C 1.507427 2.898744 3.870189 2.494990 0.000000 16 C 3.168595 3.087739 1.393789 3.843096 4.491968 17 C 3.564818 3.640101 1.394835 3.625702 4.911124 18 C 3.672512 4.406939 5.888875 4.292916 2.217589 19 C 4.448667 4.387791 2.448883 4.865605 5.831356 20 C 4.742543 4.799652 2.438428 4.687728 6.166934 21 C 4.829152 2.528575 3.455786 6.032752 5.411955 22 C 3.915522 4.547877 6.180630 4.770636 2.436396 23 C 5.075023 5.074529 2.792690 5.195468 6.528461 24 C 4.940211 5.517332 7.019193 5.351664 3.585573 25 C 5.612373 3.474717 4.082195 6.531037 6.171333 26 C 6.159811 6.697077 8.324836 6.588104 4.722604 27 C 5.223601 5.702495 7.005812 5.439292 4.124994 28 C 7.353199 7.809731 9.421974 7.673075 5.972287 29 C 6.584907 6.972243 8.273934 6.707049 5.509740 30 C 7.536858 7.930460 9.400815 7.725787 6.302172 31 C 8.917548 9.253773 10.702380 9.039738 7.719360 32 H 1.093467 2.822033 2.633782 2.149959 2.110414 33 H 2.842464 1.091674 3.462272 4.182328 2.623360 34 H 2.745626 1.089025 2.864106 4.224507 3.068232 35 H 2.166967 4.188971 3.543404 1.090504 2.754192 36 H 2.171126 4.245856 2.706129 1.092574 3.447286 37 H 2.163813 4.705963 4.019075 1.092491 2.726419 38 H 3.224089 2.423415 2.714965 3.778754 3.754305 39 H 3.750644 3.881742 2.129998 3.627280 4.936290 40 H 5.162456 5.067566 3.424271 5.647818 6.474503 41 H 5.623013 5.708161 3.422477 5.388861 7.022413 42 H 4.986650 2.864439 3.751649 6.271723 5.565965 43 H 4.950510 5.418636 7.180129 5.814030 3.496089 44 H 6.467809 4.457815 4.880264 7.254494 7.021411 45 H 6.338996 6.915924 8.606221 6.862086 4.846497 46 H 4.579262 5.054863 6.143988 4.723213 3.723810 47 H 8.289091 8.735956 10.413634 8.629546 6.866358 48 H 7.051653 7.371457 8.509387 7.060954 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629244 6.795513 0.000000 19 C 1.383824 2.782930 7.990960 0.000000 20 C 2.755984 1.390653 8.134276 2.424456 0.000000 21 C 3.507462 4.150190 6.834337 4.228057 4.783275 22 C 6.653967 7.279237 1.367494 8.009126 8.549072 23 C 2.365002 2.384211 8.634188 1.386010 1.384998 24 C 7.898622 7.768211 1.475717 9.252269 9.141094 25 C 4.679761 4.176688 7.309268 5.291766 4.839169 26 C 9.122434 9.132795 2.510165 10.487805 10.500075 27 C 8.070579 7.526666 2.483629 9.377306 8.904969 28 C 10.311107 10.121042 3.780564 11.669245 11.501264 29 C 9.388988 8.691905 3.763270 10.677542 10.058619 30 C 10.432032 9.925723 4.269777 11.757006 11.303152 31 C 11.779569 11.144983 5.705074 13.089555 12.511985 32 H 2.752651 3.847517 4.310250 3.981523 4.817552 33 H 4.137885 4.472835 3.614580 5.461303 5.724956 34 H 2.924126 4.162156 4.691519 4.203949 5.160152 35 H 4.569102 3.833402 4.108211 5.591216 4.990730 36 H 3.382851 3.002398 5.356051 4.169273 3.852646 37 H 4.562540 4.628501 4.322255 5.530374 5.582837 38 H 3.997677 2.875644 4.910871 5.046225 4.189712 39 H 3.350408 1.082991 6.585590 3.865881 2.145746 40 H 2.151638 3.865306 8.646181 1.082430 3.409724 41 H 3.839016 2.163344 8.900948 3.399593 1.083107 42 H 3.408204 4.635832 7.084743 4.055979 5.149511 43 H 7.571017 8.316332 2.212138 8.915867 9.573263 44 H 5.564286 4.715853 8.036240 6.059522 5.269519 45 H 9.260996 9.534276 2.740455 10.626879 10.874322 46 H 7.292852 6.555306 2.672249 8.557471 7.925305 47 H 11.250922 11.156319 4.655167 12.616690 12.534247 48 H 9.713956 8.762361 4.630497 10.948706 10.096825 21 22 23 24 25 21 C 0.000000 22 C 6.883656 0.000000 23 C 4.794023 8.842620 0.000000 24 C 7.836903 2.538235 9.782027 0.000000 25 C 2.090757 7.714246 5.337611 8.011827 0.000000 26 C 8.962153 3.032466 11.089389 1.400410 9.214437 27 C 7.904827 3.763397 9.719291 1.400180 7.717823 28 C 9.991535 4.412563 12.187475 2.421604 10.032145 29 C 9.051624 4.946522 10.949377 2.421763 8.671782 30 C 10.032893 5.208664 12.125542 2.794252 9.787110 31 C 11.264322 6.620026 13.397125 4.229572 10.866908 32 H 4.832400 4.221653 4.844479 5.693785 5.970305 33 H 3.239827 3.839509 6.111257 4.610093 3.884127 34 H 2.644983 4.512792 5.148860 5.949054 4.135963 35 H 6.342245 4.879192 5.738626 4.915890 6.512692 36 H 6.020595 5.792051 4.340032 6.411936 6.495205 37 H 6.910552 4.657988 5.956822 5.393559 7.551824 38 H 3.706212 5.655087 5.089496 5.584839 3.186878 39 H 4.601391 7.259730 3.369524 7.387668 4.190758 40 H 4.716423 8.514368 2.161245 9.971973 6.020210 41 H 5.589561 9.419013 2.144021 9.810789 5.315655 42 H 1.080335 6.930064 4.875745 8.206647 3.150128 43 H 7.622373 1.079864 9.812688 2.942943 8.518552 44 H 3.134925 8.552269 5.900660 8.602997 1.080376 45 H 9.178577 2.745571 11.343452 2.162023 9.655641 46 H 7.215339 4.024590 8.804400 2.146265 6.909457 47 H 10.891801 5.076192 13.183339 3.404405 10.994651 48 H 9.318863 5.884798 11.090377 3.404817 8.700885 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425847 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453986 2.454445 1.435320 32 H 6.804439 6.147608 8.073928 7.526060 8.390387 33 H 5.750844 4.818754 6.824203 6.056664 6.956123 34 H 7.015343 6.353383 8.221894 7.662992 8.507992 35 H 6.210150 4.757915 7.160897 5.938355 7.045194 36 H 7.669203 6.419474 8.737479 7.657841 8.733877 37 H 6.493532 5.652928 7.607518 6.899580 7.785989 38 H 6.944192 5.172134 7.784659 6.247537 7.483250 39 H 8.780665 6.968238 9.661198 8.040852 9.333646 40 H 11.149543 10.204540 12.379702 11.532010 12.556105 41 H 11.192506 9.447397 12.121012 10.522490 11.817620 42 H 9.263611 8.440780 10.375348 9.645347 10.549545 43 H 2.930437 4.299419 4.259044 5.300302 5.283870 44 H 9.809226 8.158549 10.519594 8.993289 10.147707 45 H 1.084319 3.401956 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270151 3.313898 0.000000 34 H 9.872094 2.594760 1.778499 0.000000 35 H 8.294530 3.058488 4.278958 4.728823 0.000000 36 H 10.021385 2.493461 4.742644 4.532203 1.775994 37 H 9.104918 2.475114 4.897098 4.856677 1.774472 38 H 8.649787 4.034889 2.569643 3.478572 3.478435 39 H 10.483983 4.302081 4.508544 4.618787 3.515524 40 H 13.915342 4.512835 6.141363 4.679026 6.467961 41 H 12.962944 5.792865 6.572443 6.160362 5.545491 42 H 11.829314 4.755473 3.633454 2.541224 6.740840 43 H 6.623975 5.157247 4.670310 5.287136 5.937301 44 H 11.132213 6.907444 4.774205 5.187604 7.119978 45 H 4.583849 6.829572 6.007221 7.069101 6.643123 46 H 4.598122 5.586612 4.273143 5.818257 3.954948 47 H 2.675285 8.948481 7.739479 9.080363 8.161426 48 H 2.675750 8.057724 6.506948 8.166071 6.183174 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977546 4.813982 0.000000 39 H 3.143408 4.684424 2.397737 0.000000 40 H 4.979197 6.186110 6.023244 4.948233 0.000000 41 H 4.515198 6.282266 4.737404 2.494677 4.297680 42 H 6.246883 7.042613 4.523143 5.258107 4.312519 43 H 6.830873 5.624826 6.643534 8.317697 9.353723 44 H 7.182696 8.308123 3.710955 4.566097 6.818731 45 H 7.950150 6.656972 7.497098 9.292703 11.200900 46 H 5.626294 5.096668 4.213191 5.940969 9.436971 47 H 9.706094 8.494187 8.831165 10.722219 13.289937 48 H 7.927333 7.346574 6.302335 8.005939 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046326 0.000000 43 H 10.462223 7.600781 0.000000 44 H 5.546811 4.165933 9.359548 0.000000 45 H 11.636231 9.358025 2.296351 10.332093 0.000000 46 H 8.423885 7.820481 4.765322 7.320306 4.294493 47 H 13.174221 11.229050 4.716379 11.492239 2.455403 48 H 10.457940 10.006281 6.316241 8.899143 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833542 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2707016374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2285735391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000004 0.000006 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 192. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000002969 -0.000002106 2 9 0.000000275 -0.000002120 -0.000000108 3 9 -0.000000799 0.000001764 0.000000085 4 8 -0.000000571 0.000001536 0.000000285 5 7 -0.000000736 -0.000000490 0.000003319 6 7 -0.000000520 -0.000000407 -0.000000925 7 7 -0.000000372 0.000000476 0.000003616 8 7 0.000000544 -0.000001120 0.000004735 9 7 -0.000000854 0.000001576 -0.000000194 10 6 0.000000057 0.000000115 0.000000436 11 6 0.000000256 -0.000000324 -0.000001558 12 6 0.000000598 -0.000001406 0.000000889 13 6 -0.000000243 0.000000438 0.000000457 14 6 -0.000000298 0.000001066 -0.000002688 15 6 0.000000464 -0.000001037 -0.000002150 16 6 0.000001001 -0.000000205 -0.000000437 17 6 -0.000000558 0.000002356 0.000000205 18 6 0.000000755 -0.000001059 -0.000001239 19 6 -0.000001129 -0.000000220 -0.000000846 20 6 -0.000000191 0.000002533 0.000000433 21 6 0.000000607 -0.000001931 0.000003832 22 6 0.000000458 -0.000003115 -0.000002134 23 6 0.000000606 0.000001241 0.000001223 24 6 0.000000043 -0.000000865 -0.000001458 25 6 0.000000421 0.000000972 0.000004933 26 6 0.000000029 -0.000001344 -0.000002093 27 6 -0.000000194 0.000000745 -0.000000367 28 6 -0.000000222 -0.000000906 -0.000001818 29 6 -0.000000119 0.000001377 -0.000000172 30 6 -0.000000282 0.000000466 -0.000000662 31 6 0.000000809 0.000001677 -0.000000930 32 1 0.000000224 -0.000001389 -0.000001789 33 1 0.000000379 -0.000001340 0.000001517 34 1 0.000000204 -0.000002340 0.000000904 35 1 -0.000000417 0.000001941 -0.000002401 36 1 -0.000000388 0.000001500 -0.000002877 37 1 -0.000000104 0.000000542 -0.000004132 38 1 -0.000000068 0.000001766 0.000001765 39 1 -0.000000339 0.000003119 0.000000754 40 1 0.000000392 -0.000001106 -0.000000139 41 1 -0.000000601 0.000003787 0.000000843 42 1 0.000000249 -0.000002608 0.000003358 43 1 0.000000662 -0.000003974 -0.000002080 44 1 -0.000000240 0.000001556 0.000005952 45 1 0.000000422 -0.000002854 -0.000002099 46 1 -0.000000321 0.000001527 -0.000000426 47 1 0.000000280 -0.000001640 -0.000001786 48 1 -0.000000404 0.000002697 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000168 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= 6.09D-11 DEPred=-6.13D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 1.54D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00204 0.00317 0.00338 0.00495 0.00585 Eigenvalues --- 0.00777 0.00950 0.01158 0.01390 0.01494 Eigenvalues --- 0.01722 0.01840 0.01922 0.02089 0.02101 Eigenvalues --- 0.02150 0.02160 0.02181 0.02193 0.02202 Eigenvalues --- 0.02210 0.02212 0.02216 0.02225 0.02248 Eigenvalues --- 0.02257 0.02276 0.02287 0.02315 0.02465 Eigenvalues --- 0.02506 0.02525 0.02763 0.03300 0.03874 Eigenvalues --- 0.04912 0.05066 0.05332 0.05561 0.05616 Eigenvalues --- 0.05692 0.05955 0.06497 0.06547 0.06962 Eigenvalues --- 0.07569 0.08279 0.08322 0.09311 0.12528 Eigenvalues --- 0.14455 0.15034 0.15683 0.15933 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16019 Eigenvalues --- 0.16033 0.16070 0.16200 0.16269 0.17153 Eigenvalues --- 0.17521 0.19278 0.20085 0.21899 0.22215 Eigenvalues --- 0.22669 0.22898 0.23367 0.23888 0.24051 Eigenvalues --- 0.24132 0.24726 0.24760 0.25002 0.25058 Eigenvalues --- 0.25214 0.25441 0.25874 0.26529 0.27363 Eigenvalues --- 0.27915 0.28847 0.29415 0.30290 0.31697 Eigenvalues --- 0.32285 0.32778 0.33493 0.34513 0.34519 Eigenvalues --- 0.34564 0.34666 0.34760 0.34865 0.35045 Eigenvalues --- 0.35447 0.35487 0.35520 0.35570 0.35644 Eigenvalues --- 0.35684 0.35732 0.35994 0.36072 0.36286 Eigenvalues --- 0.36340 0.40372 0.41350 0.41990 0.42668 Eigenvalues --- 0.42824 0.43438 0.44315 0.45506 0.46359 Eigenvalues --- 0.46640 0.46816 0.47490 0.47705 0.47791 Eigenvalues --- 0.48022 0.48840 0.49639 0.49874 0.51909 Eigenvalues --- 0.52749 0.53666 0.54710 0.56368 0.61179 Eigenvalues --- 0.65006 0.65235 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.26753091D-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: 0.59886 0.40114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 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1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 -0.00000 0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13982 -0.00000 -0.00000 -0.00000 -0.00001 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84106 0.00000 0.00001 0.00001 0.00002 -2.84103 D6 -0.75544 0.00000 0.00001 0.00001 0.00002 -0.75541 D7 1.35830 -0.00000 0.00001 0.00001 0.00002 1.35832 D8 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D9 0.01015 0.00000 0.00000 -0.00000 0.00000 0.01016 D10 -1.02873 -0.00000 -0.00001 -0.00000 -0.00002 -1.02875 D11 1.05703 -0.00000 -0.00001 -0.00000 -0.00001 1.05702 D12 3.12072 -0.00000 -0.00001 -0.00000 -0.00001 3.12071 D13 1.97177 -0.00000 -0.00001 0.00000 -0.00001 1.97177 D14 -2.22565 -0.00000 -0.00001 0.00001 -0.00000 -2.22566 D15 -0.16196 -0.00000 -0.00001 0.00001 -0.00000 -0.16197 D16 -0.01635 -0.00000 -0.00000 0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 -0.00000 -0.00001 -0.00001 -3.02863 D19 0.11915 -0.00000 -0.00000 -0.00001 -0.00001 0.11914 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13879 0.00000 0.00000 0.00000 0.00001 -3.13879 D22 0.00197 -0.00000 -0.00000 0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 -0.00000 -0.00000 -0.00000 -3.12645 D24 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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-3.12378 0.00000 -0.00000 -0.00000 -0.00001 -3.12379 D61 1.05723 0.00000 -0.00000 -0.00000 -0.00001 1.05722 D62 -1.03088 -0.00000 -0.00000 -0.00000 -0.00001 -1.03089 D63 1.93036 0.00000 -0.00001 0.00001 -0.00000 1.93036 D64 -1.22092 -0.00000 -0.00001 0.00000 -0.00001 -1.22092 D65 -2.17151 0.00000 -0.00001 0.00001 -0.00000 -2.17151 D66 0.96039 -0.00000 -0.00001 0.00000 -0.00001 0.96039 D67 -0.10448 -0.00000 -0.00001 0.00001 -0.00000 -0.10448 D68 3.02743 -0.00000 -0.00001 0.00000 -0.00001 3.02742 D69 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 -0.00000 0.00000 0.00000 -3.13343 D74 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D76 -3.13131 -0.00000 -0.00000 -0.00000 -0.00000 -3.13131 D77 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D78 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-3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.773215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705539 2.595678 2 9 0 -3.549858 -0.990133 1.769167 3 9 0 -6.992512 -0.954765 -1.395883 4 8 0 -0.814899 0.233600 -1.268217 5 7 0 -2.115214 2.018402 0.699899 6 7 0 1.554681 -1.054369 0.250356 7 7 0 -1.846383 2.725108 -0.422557 8 7 0 -3.654795 3.571702 0.625277 9 7 0 8.629483 0.996618 -1.668667 10 6 0 -1.513365 -0.223581 -0.136429 11 6 0 -0.879281 -1.582881 0.286734 12 6 0 -1.363346 0.816520 1.001547 13 6 0 -2.998601 -0.432831 -0.467605 14 6 0 -0.818252 -2.562410 -0.889793 15 6 0 0.488377 -1.411245 0.896969 16 6 0 -3.943181 -0.800831 0.488946 17 6 0 -3.470808 -0.251718 -1.767522 18 6 0 2.657450 -0.985973 1.075775 19 6 0 -5.286570 -0.982316 0.210845 20 6 0 -4.810226 -0.423488 -2.099738 21 6 0 -3.199257 2.529236 1.301099 22 6 0 2.415488 -1.303192 2.383775 23 6 0 -5.696062 -0.785851 -1.098635 24 6 0 3.952191 -0.574307 0.499655 25 6 0 -2.796609 3.644120 -0.421159 26 6 0 5.150538 -0.725476 1.208358 27 6 0 3.987696 -0.017291 -0.784470 28 6 0 6.355407 -0.321120 0.656551 29 6 0 5.187299 0.388555 -1.347597 30 6 0 6.376830 0.239180 -0.626053 31 6 0 7.622637 0.657839 -1.202969 32 1 0 -1.531813 -1.999895 1.058727 33 1 0 -0.308641 1.079686 1.102025 34 1 0 -1.729304 0.428583 1.951050 35 1 0 -0.158116 -2.178132 -1.668091 36 1 0 -1.813813 -2.713994 -1.313586 37 1 0 -0.436528 -3.528283 -0.550804 38 1 0 -1.009725 1.181070 -1.368045 39 1 0 -2.757259 0.025042 -2.533760 40 1 0 -5.983812 -1.264673 0.989166 41 1 0 -5.164383 -0.280478 -3.113267 42 1 0 -3.607904 2.119690 2.213461 43 1 0 3.100196 -1.310089 3.218781 44 1 0 -2.865141 4.390453 -1.199300 45 1 0 5.151547 -1.173550 2.195767 46 1 0 3.060968 0.095156 -1.334464 47 1 0 7.278848 -0.442881 1.211027 48 1 0 5.206620 0.821550 -2.341255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447294 0.000000 3 F 8.752894 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072901 3.500404 6.084411 2.958009 0.000000 6 N 2.560173 5.326089 8.704856 3.095131 4.807509 7 N 5.961445 4.637726 6.400895 2.826077 1.353369 8 N 7.157583 4.704236 5.976148 4.774228 2.188291 9 N 9.348760 12.810239 15.745762 9.483612 11.050007 10 C 3.851408 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371602 2.391991 3.829814 12 C 3.662632 2.938379 6.369665 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123565 6.400166 2.821505 5.019270 15 C 1.745436 4.152759 7.837681 3.015306 4.310453 16 C 5.233176 1.352592 3.588132 3.734142 3.366607 17 C 6.249745 3.613817 3.610372 2.745668 3.616524 18 C 2.534641 6.245917 9.961517 4.363354 5.652068 19 C 6.540916 2.333366 2.343623 4.864352 4.393288 20 C 7.397915 4.108290 2.353728 4.133502 4.589541 21 C 5.940782 3.567628 5.813841 4.190047 1.340725 22 C 1.715843 6.005090 10.144835 5.112159 5.864784 23 C 7.495827 3.587787 1.340772 4.989368 4.890914 24 C 3.982048 7.620060 11.114150 5.148129 6.601185 25 C 7.097658 5.180851 6.301224 4.034394 2.089026 26 C 4.706722 8.722468 12.421284 6.529907 7.783223 27 C 4.968616 8.017618 11.037103 4.833412 6.602492 28 C 6.080643 9.989983 13.519649 7.444846 8.787870 29 C 6.287033 9.378322 12.253760 6.004723 7.757277 30 C 6.760105 10.285301 13.444606 7.220343 8.777162 31 C 8.191297 11.677931 14.705111 8.448447 10.014878 32 H 2.775942 2.365766 6.077552 3.304108 4.076251 33 H 3.336556 3.903167 7.419748 2.567139 2.075235 34 H 3.342399 2.315222 6.388816 3.352288 2.059571 35 H 4.387237 4.972927 6.948359 2.531346 5.200818 36 H 4.788423 3.935596 5.469971 3.112587 5.151751 37 H 3.828423 4.638674 7.093524 3.848325 5.928572 38 H 5.213356 4.583503 6.352661 0.972432 2.489904 39 H 6.456329 4.491545 4.493568 2.327630 3.852565 40 H 6.947498 2.570585 2.608060 5.835946 5.082156 41 H 8.350630 5.191191 2.597330 4.752526 5.396528 42 H 5.819432 3.141937 5.825393 4.845647 2.128205 43 H 2.452851 6.813734 11.103338 6.151755 6.680129 44 H 8.044369 6.183150 6.756122 4.635480 3.129852 45 H 4.440704 8.713787 12.665938 7.041146 8.076633 46 H 4.896772 7.383319 10.108341 3.878904 5.884757 47 H 6.781881 10.856882 14.516532 8.491938 9.724586 48 H 7.107955 9.841426 12.363973 6.144573 8.018124 6 7 8 9 10 6 N 0.000000 7 N 5.128791 0.000000 8 N 6.977086 2.255001 0.000000 9 N 7.611966 10.690381 12.759182 0.000000 10 C 3.201986 2.981197 4.423810 10.330247 0.000000 11 C 2.490947 4.471817 5.864112 10.044601 1.558469 12 C 3.546743 2.429837 3.603241 10.345004 1.548969 13 C 4.651253 3.361876 4.202531 11.777021 1.536031 14 C 3.033964 5.406775 6.925947 10.125860 2.553597 15 C 1.297101 4.929672 6.486097 8.868929 2.546650 16 C 5.508874 4.202338 4.384153 12.882469 2.574552 17 C 5.474634 3.648174 4.514186 12.164915 2.548105 18 C 1.379164 6.025083 7.798704 6.864970 4.409804 19 C 6.841744 5.097163 4.855257 14.181159 3.864370 20 C 6.814176 4.637991 4.972150 13.521402 3.842374 21 C 6.045346 2.199915 1.323249 12.291766 3.533656 22 C 2.313953 6.501250 7.981557 7.766926 4.790916 23 C 7.380051 5.253946 5.111450 14.447262 4.328620 24 C 2.457777 6.734989 8.664376 5.389479 5.513612 25 C 6.438980 1.321936 1.355270 11.794962 4.084960 26 C 3.735790 7.970152 9.815275 4.831763 6.816741 27 C 2.840063 6.456641 8.560136 4.832805 5.542939 28 C 4.873358 8.815517 10.740539 3.509202 7.909228 29 C 4.222725 7.469128 9.602462 3.510193 6.836705 30 C 5.068972 8.593165 10.644483 2.595228 7.918904 31 C 6.470233 9.723425 11.790401 1.159907 9.240181 32 H 3.327751 4.961734 5.978095 10.939365 2.141034 33 H 2.958293 2.719635 4.199307 9.358082 2.164170 34 H 3.984477 3.304807 3.917192 10.987697 2.197616 35 H 2.806591 5.333232 7.109634 9.343497 2.828950 36 H 4.067803 5.511699 6.830694 11.088605 2.770943 37 H 3.275213 6.411633 7.883540 10.193964 3.500334 38 H 3.767305 1.994492 4.084709 9.645659 1.934832 39 H 5.244926 3.546439 4.833620 11.460813 2.712246 40 H 7.577528 5.918583 5.380266 15.024177 4.726070 41 H 7.553720 5.223274 5.576276 13.927979 4.711129 42 H 6.370299 3.227705 2.152409 12.887430 3.924283 43 H 3.356420 7.349204 8.728576 7.731821 5.807140 44 H 7.161174 2.101088 2.150113 11.994366 4.924054 45 H 4.091000 8.427704 10.125982 5.633784 7.124790 46 H 2.470216 5.641837 7.812069 5.650901 4.739346 47 H 5.836343 9.796663 11.662098 3.491276 8.897569 48 H 4.855119 7.553131 9.741064 3.492709 7.149248 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843080 4.491970 17 C 3.564825 3.640092 1.394835 3.625708 4.911126 18 C 3.672513 4.406958 5.888879 4.292915 2.217589 19 C 4.448667 4.387791 2.448883 4.865590 5.831361 20 C 4.742549 4.799643 2.438428 4.687730 6.166937 21 C 4.829154 2.528576 3.455780 6.032748 5.411964 22 C 3.915522 4.547891 6.180636 4.770635 2.436396 23 C 5.075025 5.074524 2.792690 5.195460 6.528464 24 C 4.940211 5.517357 7.019197 5.351659 3.585573 25 C 5.612379 3.474718 4.082216 6.531044 6.171330 26 C 6.159810 6.697104 8.324840 6.588097 4.722604 27 C 5.223602 5.702521 7.005814 5.439289 4.124994 28 C 7.353198 7.809762 9.421978 7.673066 5.972287 29 C 6.584907 6.972272 8.273937 6.707044 5.509739 30 C 7.536858 7.930493 9.400819 7.725780 6.302171 31 C 8.917548 9.253808 10.702384 9.039730 7.719360 32 H 1.093467 2.822028 2.633789 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182333 2.623361 34 H 2.745628 1.089025 2.864095 4.224505 3.068251 35 H 2.166967 4.188972 3.543389 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726416 38 H 3.224087 2.423409 2.714977 3.778761 3.754290 39 H 3.750654 3.881730 2.129997 3.627297 4.936291 40 H 5.162451 5.067566 3.424270 5.647797 6.474505 41 H 5.623021 5.708151 3.422477 5.388869 7.022416 42 H 4.986651 2.864443 3.751630 6.271715 5.565984 43 H 4.950510 5.418652 7.180136 5.814028 3.496090 44 H 6.467817 4.457816 4.880293 7.254506 7.021405 45 H 6.338995 6.915950 8.606227 6.862079 4.846497 46 H 4.579264 5.054885 6.143989 4.723213 3.723810 47 H 8.289089 8.735988 10.413639 8.629536 6.866357 48 H 7.051653 7.371485 8.509388 7.060950 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795514 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507472 4.150166 6.834360 4.228064 4.783251 22 C 6.653978 7.279241 1.367493 8.009138 8.549077 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898629 7.768209 1.475717 9.252275 9.141091 25 C 4.679798 4.176696 7.309263 5.291809 4.839186 26 C 9.122443 9.132794 2.510165 10.487813 10.500073 27 C 8.070584 7.526661 2.483628 9.377310 8.904963 28 C 10.311117 10.121040 3.780564 11.669253 11.501260 29 C 9.388994 8.691899 3.763270 10.677545 10.058611 30 C 10.432040 9.925719 4.269778 11.757012 11.303145 31 C 11.779578 11.144979 5.705075 13.089562 12.511977 32 H 2.752653 3.847532 4.310249 3.981529 4.817567 33 H 4.137884 4.472833 3.614600 5.461303 5.724953 34 H 2.924117 4.162141 4.691554 4.203938 5.160135 35 H 4.569080 3.833392 4.108217 5.591192 4.990714 36 H 3.382828 3.002415 5.356052 4.169250 3.852654 37 H 4.562531 4.628514 4.322244 5.530368 5.582847 38 H 3.997689 2.875655 4.910855 5.046240 4.189724 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408197 4.635795 7.084782 4.055962 5.149468 43 H 7.571030 8.316337 2.212137 8.915882 9.573269 44 H 5.564331 4.715873 8.036226 6.059577 5.269552 45 H 9.261007 9.534277 2.740455 10.626890 10.874323 46 H 7.292854 6.555300 2.672250 8.557472 7.925297 47 H 11.250932 11.156317 4.655166 12.616699 12.534244 48 H 9.713960 8.762353 4.630497 10.948707 10.096814 21 22 23 24 25 21 C 0.000000 22 C 6.883680 0.000000 23 C 4.794013 8.842628 0.000000 24 C 7.836932 2.538235 9.782028 0.000000 25 C 2.090758 7.714241 5.337645 8.011825 0.000000 26 C 8.962189 3.032468 11.089391 1.400410 9.214437 27 C 7.904852 3.763397 9.719288 1.400180 7.717818 28 C 9.991575 4.412564 12.187476 2.421604 10.032148 29 C 9.051654 4.946523 10.949373 2.421763 8.671781 30 C 10.032931 5.208666 12.125541 2.794253 9.787113 31 C 11.264363 6.620029 13.397122 4.229573 10.866913 32 H 4.832405 4.221651 4.844490 5.693783 5.970316 33 H 3.239828 3.839515 6.111255 4.610123 3.884121 34 H 2.644984 4.512826 5.148845 5.949094 4.135964 35 H 6.342235 4.879198 5.738604 4.915893 6.512688 36 H 6.020589 5.792049 4.340023 6.411935 6.495224 37 H 6.910554 4.657980 5.956824 5.393542 7.551832 38 H 3.706202 5.655069 5.089511 5.584825 3.186873 39 H 4.601358 7.259729 3.369525 7.387662 4.190747 40 H 4.716438 8.514380 2.161245 9.971980 6.020260 41 H 5.589529 9.419016 2.144021 9.810784 5.315663 42 H 1.080335 6.930107 4.875711 8.206692 3.150129 43 H 7.622403 1.079864 9.812699 2.942944 8.518548 44 H 3.134926 8.552255 5.900710 8.602983 1.080376 45 H 9.178616 2.745573 11.343458 2.162023 9.655643 46 H 7.215356 4.024590 8.804395 2.146265 6.909449 47 H 10.891845 5.076194 13.183341 3.404404 10.994656 48 H 9.318890 5.884798 11.090371 3.404816 8.700882 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750875 4.818790 6.824239 6.056705 6.956165 34 H 7.015388 6.353421 8.221942 7.663033 8.508039 35 H 6.210151 4.757917 7.160896 5.938355 7.045193 36 H 7.669198 6.419476 8.737473 7.657842 8.733874 37 H 6.493511 5.652912 7.607495 6.899560 7.785967 38 H 6.944179 5.172122 7.784647 6.247528 7.483241 39 H 8.780659 6.968229 9.661190 8.040841 9.333637 40 H 11.149553 10.204544 12.379711 11.532014 12.556112 41 H 11.192501 9.447387 12.121004 10.522477 11.817609 42 H 9.263667 8.440818 10.375408 9.645391 10.549600 43 H 2.930440 4.299419 4.259047 5.300302 5.283872 44 H 9.809214 8.158534 10.519583 8.993274 10.147695 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270196 3.313886 0.000000 34 H 9.872143 2.594753 1.778499 0.000000 35 H 8.294528 3.058488 4.278969 4.728824 0.000000 36 H 10.021382 2.493458 4.742650 4.532194 1.775994 37 H 9.104893 2.475119 4.897099 4.856679 1.774472 38 H 8.649780 4.034890 2.569639 3.478566 3.478435 39 H 10.483973 4.302098 4.508540 4.618772 3.515523 40 H 13.915350 4.512835 6.141361 4.679015 6.467933 41 H 12.962931 5.792883 6.572440 6.160345 5.545480 42 H 11.829373 4.755475 3.633460 2.541229 6.740828 43 H 6.623979 5.157245 4.670316 5.287172 5.937307 44 H 11.132202 6.907459 4.774198 5.187606 7.119977 45 H 4.583850 6.829569 6.007246 7.069146 6.643125 46 H 4.598122 5.586613 4.273178 5.818288 3.954952 47 H 2.675286 8.948477 7.739515 9.080412 8.161424 48 H 2.675750 8.057723 6.506990 8.166109 6.183173 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977568 4.813984 0.000000 39 H 3.143442 4.684445 2.397742 0.000000 40 H 4.979165 6.186097 6.023259 4.948233 0.000000 41 H 4.515216 6.282282 4.737416 2.494678 4.297680 42 H 6.246866 7.042613 4.523133 5.258066 4.312511 43 H 6.830870 5.624818 6.643515 8.317697 9.353740 44 H 7.182724 8.308134 3.710954 4.566097 6.818793 45 H 7.950143 6.656952 7.497084 9.292700 11.200912 46 H 5.626300 5.096657 4.213179 5.940959 9.436972 47 H 9.706086 8.494162 8.831154 10.722212 13.289948 48 H 7.927336 7.346555 6.302328 8.005926 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046277 0.000000 43 H 10.462227 7.600833 0.000000 44 H 5.546835 4.165933 9.359533 0.000000 45 H 11.636230 9.358084 2.296354 10.332082 0.000000 46 H 8.423874 7.820509 4.765322 7.320288 4.294493 47 H 13.174214 11.229115 4.716382 11.492229 2.455402 48 H 10.457924 10.006320 6.316241 8.899127 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694573287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273292778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000422 -0.000003147 -0.000002151 2 9 0.000000302 -0.000002060 -0.000000385 3 9 -0.000000349 0.000001760 0.000000283 4 8 -0.000000177 0.000001537 0.000000518 5 7 0.000000120 -0.000000778 0.000003105 6 7 -0.000000036 -0.000000340 -0.000001377 7 7 0.000000058 0.000000484 0.000003444 8 7 0.000000290 -0.000000895 0.000005135 9 7 -0.000000276 0.000001837 -0.000000355 10 6 -0.000000051 0.000000091 0.000000126 11 6 0.000000027 -0.000000287 -0.000001593 12 6 0.000000310 -0.000001317 0.000001286 13 6 -0.000000143 0.000000613 0.000000113 14 6 -0.000000215 0.000001003 -0.000002796 15 6 0.000000248 -0.000001153 -0.000001682 16 6 0.000000131 -0.000000531 -0.000000052 17 6 -0.000000345 0.000002142 0.000000452 18 6 0.000000165 -0.000001348 -0.000001578 19 6 -0.000000038 -0.000000162 -0.000000053 20 6 -0.000000394 0.000002548 0.000000524 21 6 0.000000186 -0.000001352 0.000003717 22 6 0.000000447 -0.000002969 -0.000001863 23 6 -0.000000128 0.000001429 0.000000265 24 6 0.000000110 -0.000000724 -0.000001341 25 6 -0.000000079 0.000000541 0.000005128 26 6 0.000000313 -0.000001543 -0.000001744 27 6 -0.000000122 0.000000884 -0.000000803 28 6 0.000000068 -0.000000881 -0.000001614 29 6 -0.000000108 0.000001444 -0.000000301 30 6 -0.000000027 0.000000660 -0.000000928 31 6 -0.000000419 0.000001171 -0.000000470 32 1 0.000000181 -0.000001241 -0.000001965 33 1 0.000000253 -0.000001332 0.000001446 34 1 0.000000358 -0.000002329 0.000000970 35 1 -0.000000359 0.000001969 -0.000002451 36 1 -0.000000297 0.000001573 -0.000002792 37 1 -0.000000170 0.000000632 -0.000004035 38 1 -0.000000249 0.000001654 0.000001720 39 1 -0.000000464 0.000003007 0.000000691 40 1 0.000000186 -0.000001077 -0.000000228 41 1 -0.000000604 0.000003762 0.000000770 42 1 0.000000502 -0.000002546 0.000003332 43 1 0.000000626 -0.000003931 -0.000002049 44 1 -0.000000155 0.000001426 0.000005900 45 1 0.000000397 -0.000002771 -0.000002259 46 1 -0.000000257 0.000001499 -0.000000363 47 1 0.000000215 -0.000001621 -0.000001803 48 1 -0.000000453 0.000002668 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000052 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= -5.32D-11 DEPred=-4.77D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.19D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00277 0.00353 0.00432 0.00613 Eigenvalues --- 0.00780 0.00949 0.01167 0.01402 0.01502 Eigenvalues --- 0.01743 0.01861 0.01920 0.02095 0.02102 Eigenvalues --- 0.02150 0.02160 0.02187 0.02193 0.02205 Eigenvalues --- 0.02211 0.02216 0.02219 0.02225 0.02248 Eigenvalues --- 0.02261 0.02275 0.02287 0.02320 0.02467 Eigenvalues --- 0.02511 0.02536 0.02759 0.03251 0.03882 Eigenvalues --- 0.04922 0.05125 0.05360 0.05586 0.05617 Eigenvalues --- 0.05694 0.05949 0.06498 0.06509 0.06823 Eigenvalues --- 0.07637 0.08319 0.08344 0.09321 0.12438 Eigenvalues --- 0.14774 0.15194 0.15774 0.15937 0.15997 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16044 0.16074 0.16220 0.16305 0.17127 Eigenvalues --- 0.17656 0.19309 0.20067 0.21950 0.22260 Eigenvalues --- 0.22744 0.22986 0.23411 0.23919 0.24097 Eigenvalues --- 0.24150 0.24729 0.24891 0.24985 0.25034 Eigenvalues --- 0.25225 0.25469 0.25883 0.26550 0.27386 Eigenvalues --- 0.28033 0.28898 0.29406 0.30545 0.31700 Eigenvalues --- 0.32402 0.32718 0.33393 0.34513 0.34531 Eigenvalues --- 0.34569 0.34683 0.34787 0.34870 0.35055 Eigenvalues --- 0.35442 0.35489 0.35523 0.35575 0.35647 Eigenvalues --- 0.35716 0.35746 0.35998 0.36085 0.36275 Eigenvalues --- 0.36320 0.40238 0.41419 0.42019 0.42693 Eigenvalues --- 0.43043 0.43447 0.44578 0.45652 0.46433 Eigenvalues --- 0.46780 0.46825 0.47538 0.47693 0.47811 Eigenvalues --- 0.48054 0.48901 0.49616 0.49948 0.52097 Eigenvalues --- 0.52740 0.53706 0.54730 0.56407 0.61089 Eigenvalues --- 0.65045 0.65438 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.49372708D-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: 0.65461 0.34539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 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D116 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000010 0.000004 NO Predicted change in Energy=-9.698413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760999 -1.705550 2.595676 2 9 0 -3.549859 -0.990111 1.769172 3 9 0 -6.992512 -0.954758 -1.395879 4 8 0 -0.814898 0.233594 -1.268222 5 7 0 -2.115206 2.018402 0.699896 6 7 0 1.554679 -1.054372 0.250356 7 7 0 -1.846384 2.725104 -0.422563 8 7 0 -3.654788 3.571701 0.625280 9 7 0 8.629477 0.996638 -1.668658 10 6 0 -1.513363 -0.223584 -0.136432 11 6 0 -0.879283 -1.582885 0.286733 12 6 0 -1.363337 0.816519 1.001542 13 6 0 -2.998600 -0.432830 -0.467605 14 6 0 -0.818257 -2.562416 -0.889793 15 6 0 0.488376 -1.411251 0.896967 16 6 0 -3.943182 -0.800818 0.488949 17 6 0 -3.470806 -0.251727 -1.767524 18 6 0 2.657448 -0.985979 1.075774 19 6 0 -5.286571 -0.982300 0.210850 20 6 0 -4.810225 -0.423496 -2.099739 21 6 0 -3.199246 2.529236 1.301102 22 6 0 2.415488 -1.303203 2.383773 23 6 0 -5.696063 -0.785846 -1.098632 24 6 0 3.952189 -0.574308 0.499655 25 6 0 -2.796609 3.644117 -0.421162 26 6 0 5.150537 -0.725481 1.208356 27 6 0 3.987692 -0.017284 -0.784466 28 6 0 6.355404 -0.321120 0.656552 29 6 0 5.187295 0.388567 -1.347592 30 6 0 6.376826 0.239188 -0.626049 31 6 0 7.622632 0.657854 -1.202963 32 1 0 -1.531816 -1.999895 1.058727 33 1 0 -0.308632 1.079683 1.102014 34 1 0 -1.729291 0.428583 1.951048 35 1 0 -0.158118 -2.178141 -1.668091 36 1 0 -1.813817 -2.713997 -1.313587 37 1 0 -0.436536 -3.528289 -0.550802 38 1 0 -1.009726 1.181063 -1.368054 39 1 0 -2.757256 0.025022 -2.533764 40 1 0 -5.983814 -1.264647 0.989172 41 1 0 -5.164382 -0.280494 -3.113269 42 1 0 -3.607887 2.119693 2.213468 43 1 0 3.100196 -1.310102 3.218779 44 1 0 -2.865146 4.390448 -1.199304 45 1 0 5.151547 -1.173561 2.195763 46 1 0 3.060964 0.095165 -1.334459 47 1 0 7.278846 -0.442883 1.211026 48 1 0 5.206614 0.821568 -2.341247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752893 4.676607 0.000000 4 O 4.601460 4.266524 6.292170 0.000000 5 N 5.072904 3.500390 6.084411 2.958011 0.000000 6 N 2.560173 5.326090 8.704854 3.095129 4.807503 7 N 5.961452 4.637710 6.400888 2.826080 1.353370 8 N 7.157584 4.704214 5.976145 4.774232 2.188291 9 N 9.348760 12.810234 15.745759 9.483607 11.049990 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111427 6.371601 2.391991 3.829814 12 C 3.662635 2.938374 6.369667 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855167 14 C 3.921321 4.123576 6.400166 2.821505 5.019271 15 C 1.745436 4.152763 7.837680 3.015307 4.310452 16 C 5.233178 1.352592 3.588132 3.734142 3.366600 17 C 6.249743 3.613817 3.610372 2.745667 3.616531 18 C 2.534641 6.245917 9.961515 4.363354 5.652063 19 C 6.540917 2.333366 2.343623 4.864351 4.393283 20 C 7.397913 4.108290 2.353728 4.133501 4.589547 21 C 5.940781 3.567608 5.813845 4.190050 1.340725 22 C 1.715843 6.005091 10.144834 5.112162 5.864784 23 C 7.495827 3.587787 1.340772 4.989368 4.890914 24 C 3.982048 7.620059 11.114148 5.148127 6.601177 25 C 7.097663 5.180832 6.301216 4.034397 2.089026 26 C 4.706722 8.722467 12.421282 6.529906 7.783216 27 C 4.968616 8.017614 11.037100 4.833407 6.602478 28 C 6.080643 9.989981 13.519647 7.444843 8.787860 29 C 6.287032 9.378317 12.253757 6.004717 7.757261 30 C 6.760105 10.285297 13.444603 7.220339 8.777149 31 C 8.191297 11.677925 14.705108 8.448442 10.014862 32 H 2.775942 2.365775 6.077549 3.304108 4.076250 33 H 3.336564 3.903165 7.419749 2.567137 2.075235 34 H 3.342397 2.315219 6.388822 3.352287 2.059571 35 H 4.387234 4.972936 6.948361 2.531347 5.200820 36 H 4.788421 3.935609 5.469970 3.112585 5.151751 37 H 3.828419 4.638686 7.093522 3.848326 5.928572 38 H 5.213363 4.583498 6.352656 0.972432 2.489907 39 H 6.456327 4.491545 4.493568 2.327629 3.852577 40 H 6.947500 2.570585 2.608059 5.835945 5.082147 41 H 8.350627 5.191191 2.597330 4.752525 5.396538 42 H 5.819427 3.141918 5.825403 4.845650 2.128205 43 H 2.452851 6.813735 11.103337 6.151758 6.680129 44 H 8.044376 6.183130 6.756109 4.635483 3.129852 45 H 4.440704 8.713788 12.665936 7.041146 8.076630 46 H 4.896771 7.383314 10.108338 3.878898 5.884741 47 H 6.781881 10.856880 14.516530 8.491936 9.724578 48 H 7.107955 9.841420 12.363969 6.144567 8.018106 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611966 10.690370 12.759165 0.000000 10 C 3.201983 2.981196 4.423810 10.330240 0.000000 11 C 2.490947 4.471817 5.864111 10.044601 1.558469 12 C 3.546736 2.429837 3.603241 10.344987 1.548969 13 C 4.651251 3.361871 4.202528 11.777016 1.536031 14 C 3.033967 5.406775 6.925947 10.125867 2.553598 15 C 1.297101 4.929675 6.486095 8.868929 2.546650 16 C 5.508873 4.202326 4.384139 12.882464 2.574553 17 C 5.474630 3.648176 4.514195 12.164911 2.548105 18 C 1.379164 6.025085 7.798699 6.864970 4.409802 19 C 6.841744 5.097151 4.855243 14.181155 3.864371 20 C 6.814173 4.637990 4.972158 13.521398 3.842374 21 C 6.045339 2.199915 1.323248 12.291747 3.533656 22 C 2.313953 6.501256 7.981556 7.766926 4.790916 23 C 7.380049 5.253938 5.111447 14.447258 4.328620 24 C 2.457777 6.734987 8.664368 5.389479 5.513608 25 C 6.438978 1.321936 1.355270 11.794950 4.084960 26 C 3.735790 7.970153 9.815269 4.831763 6.816738 27 C 2.840063 6.456633 8.560123 4.832805 5.542933 28 C 4.873358 8.815515 10.740530 3.509202 7.909224 29 C 4.222725 7.469117 9.602448 3.510193 6.836698 30 C 5.068972 8.593157 10.644470 2.595227 7.918898 31 C 6.470233 9.723415 11.790386 1.159907 9.240175 32 H 3.327751 4.961732 5.978090 10.939366 2.141034 33 H 2.958284 2.719637 4.199308 9.358062 2.164169 34 H 3.984466 3.304807 3.917191 10.987677 2.197616 35 H 2.806593 5.333235 7.109637 9.343503 2.828951 36 H 4.067805 5.511697 6.830693 11.088611 2.770943 37 H 3.275218 6.411634 7.883538 10.193977 3.500334 38 H 3.767306 1.994495 4.084713 9.645653 1.934832 39 H 5.244921 3.546449 4.833638 11.460809 2.712246 40 H 7.577529 5.918568 5.380245 15.024173 4.726070 41 H 7.553716 5.223277 5.576291 13.927976 4.711129 42 H 6.370289 3.227705 2.152409 12.887406 3.924284 43 H 3.356420 7.349211 8.728576 7.731820 5.807141 44 H 7.161175 2.101088 2.150113 11.994358 4.924053 45 H 4.090999 8.427708 10.125980 5.633783 7.124789 46 H 2.470216 5.641825 7.812055 5.650901 4.739339 47 H 5.836343 9.796662 11.662090 3.491276 8.897566 48 H 4.855119 7.553117 9.741045 3.492709 7.149240 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898748 3.870190 2.494991 0.000000 16 C 3.168595 3.087738 1.393788 3.843086 4.491972 17 C 3.564820 3.640096 1.394835 3.625702 4.911123 18 C 3.672512 4.406952 5.888877 4.292916 2.217589 19 C 4.448669 4.387791 2.448883 4.865595 5.831361 20 C 4.742545 4.799647 2.438428 4.687725 6.166935 21 C 4.829152 2.528576 3.455781 6.032748 5.411961 22 C 3.915522 4.547890 6.180636 4.770634 2.436396 23 C 5.075025 5.074526 2.792690 5.195460 6.528463 24 C 4.940211 5.517347 7.019194 5.351663 3.585573 25 C 5.612379 3.474718 4.082212 6.531044 6.171332 26 C 6.159810 6.697096 8.324838 6.588099 4.722604 27 C 5.223602 5.702506 7.005809 5.439295 4.124994 28 C 7.353198 7.809751 9.421975 7.673070 5.972287 29 C 6.584907 6.972256 8.273932 6.707051 5.509739 30 C 7.536858 7.930478 9.400815 7.725785 6.302171 31 C 8.917548 9.253792 10.702380 9.039736 7.719360 32 H 1.093468 2.822028 2.633788 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182332 2.623361 34 H 2.745626 1.089025 2.864099 4.224504 3.068244 35 H 2.166967 4.188972 3.543391 1.090504 2.754196 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726417 38 H 3.224088 2.423411 2.714973 3.778760 3.754294 39 H 3.750647 3.881735 2.129997 3.627285 4.936287 40 H 5.162455 5.067565 3.424270 5.647805 6.474507 41 H 5.623016 5.708156 3.422477 5.388860 7.022412 42 H 4.986649 2.864442 3.751634 6.271715 5.565978 43 H 4.950510 5.418651 7.180136 5.814028 3.496089 44 H 6.467817 4.457816 4.880287 7.254507 7.021408 45 H 6.338994 6.915945 8.606225 6.862079 4.846497 46 H 4.579264 5.054868 6.143983 4.723221 3.723810 47 H 8.289089 8.735978 10.413636 8.629539 6.866357 48 H 7.051653 7.371467 8.509382 7.060958 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795511 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507463 4.150177 6.834353 4.228057 4.783262 22 C 6.653978 7.279239 1.367493 8.009138 8.549075 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898627 7.768206 1.475717 9.252274 9.141089 25 C 4.679784 4.176701 7.309264 5.291794 4.839188 26 C 9.122441 9.132791 2.510165 10.487812 10.500070 27 C 8.070581 7.526657 2.483629 9.377306 8.904959 28 C 10.311114 10.121036 3.780564 11.669251 11.501256 29 C 9.388989 8.691895 3.763270 10.677541 10.058607 30 C 10.432036 9.925715 4.269778 11.757009 11.303142 31 C 11.779573 11.144974 5.705075 13.089557 12.511973 32 H 2.752656 3.847527 4.310249 3.981530 4.817562 33 H 4.137884 4.472834 3.614593 5.461303 5.724955 34 H 2.924119 4.162147 4.691542 4.203941 5.160142 35 H 4.569086 3.833388 4.108218 5.591198 4.990712 36 H 3.382836 3.002406 5.356053 4.169257 3.852647 37 H 4.562537 4.628506 4.322248 5.530373 5.582840 38 H 3.997684 2.875653 4.910858 5.046234 4.189721 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408192 4.635808 7.084770 4.055961 5.149483 43 H 7.571030 8.316336 2.212137 8.915882 9.573268 44 H 5.564315 4.715876 8.036230 6.059558 5.269551 45 H 9.261006 9.534275 2.740455 10.626889 10.874320 46 H 7.292850 6.555296 2.672250 8.557468 7.925293 47 H 11.250930 11.156314 4.655166 12.616697 12.534241 48 H 9.713954 8.762348 4.630497 10.948702 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883676 0.000000 23 C 4.794016 8.842627 0.000000 24 C 7.836921 2.538235 9.782026 0.000000 25 C 2.090758 7.714245 5.337637 8.011822 0.000000 26 C 8.962180 3.032468 11.089390 1.400410 9.214437 27 C 7.904837 3.763396 9.719285 1.400180 7.717810 28 C 9.991563 4.412564 12.187473 2.421604 10.032144 29 C 9.051636 4.946522 10.949370 2.421763 8.671770 30 C 10.032915 5.208665 12.125537 2.794252 9.787105 31 C 11.264345 6.620028 13.397119 4.229573 10.866902 32 H 4.832401 4.221651 4.844488 5.693784 5.970313 33 H 3.239828 3.839516 6.111256 4.610112 3.884123 34 H 2.644984 4.512818 5.148851 5.949080 4.135964 35 H 6.342237 4.879197 5.738606 4.915895 6.512692 36 H 6.020590 5.792049 4.340023 6.411938 6.495222 37 H 6.910553 4.657980 5.956823 5.393549 7.551832 38 H 3.706206 5.655075 5.089506 5.584825 3.186877 39 H 4.601374 7.259727 3.369525 7.387658 4.190762 40 H 4.716426 8.514380 2.161245 9.971979 6.020240 41 H 5.589545 9.419014 2.144021 9.810780 5.315671 42 H 1.080335 6.930098 4.875720 8.206677 3.150129 43 H 7.622399 1.079864 9.812698 2.942944 8.518553 44 H 3.134926 8.552262 5.900698 8.602984 1.080376 45 H 9.178610 2.745574 11.343456 2.162023 9.655646 46 H 7.215339 4.024589 8.804391 2.146265 6.909438 47 H 10.891833 5.076194 13.183338 3.404404 10.994654 48 H 9.318869 5.884798 11.090366 3.404816 8.700867 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804437 6.147607 8.073926 7.526059 8.390386 33 H 5.750866 4.818771 6.824227 6.056685 6.956147 34 H 7.015375 6.353403 8.221927 7.663014 8.508021 35 H 6.210151 4.757923 7.160898 5.938362 7.045198 36 H 7.669199 6.419481 8.737476 7.657847 8.733879 37 H 6.493516 5.652924 7.607502 6.899573 7.785977 38 H 6.944180 5.172118 7.784647 6.247522 7.483238 39 H 8.780655 6.968225 9.661186 8.040837 9.333632 40 H 11.149553 10.204541 12.379709 11.532011 12.556109 41 H 11.192497 9.447383 12.121001 10.522474 11.817605 42 H 9.263652 8.440800 10.375391 9.645370 10.549580 43 H 2.930440 4.299418 4.259046 5.300302 5.283872 44 H 9.809217 8.158529 10.519583 8.993267 10.147690 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270177 3.313888 0.000000 34 H 9.872123 2.594752 1.778499 0.000000 35 H 8.294533 3.058488 4.278967 4.728822 0.000000 36 H 10.021387 2.493459 4.742649 4.532195 1.775994 37 H 9.104905 2.475119 4.897099 4.856677 1.774472 38 H 8.649775 4.034890 2.569639 3.478568 3.478435 39 H 10.483968 4.302091 4.508542 4.618778 3.515514 40 H 13.915346 4.512839 6.141361 4.679017 6.467941 41 H 12.962928 5.792877 6.572442 6.160352 5.545474 42 H 11.829351 4.755471 3.633460 2.541228 6.740829 43 H 6.623978 5.157245 4.670318 5.287165 5.937305 44 H 11.132195 6.907456 4.774200 5.187605 7.119981 45 H 4.583850 6.829570 6.007242 7.069136 6.643123 46 H 4.598122 5.586613 4.273156 5.818270 3.954961 47 H 2.675286 8.948478 7.739505 9.080398 8.161426 48 H 2.675750 8.057724 6.506967 8.166089 6.183182 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977565 4.813985 0.000000 39 H 3.143427 4.684432 2.397743 0.000000 40 H 4.979176 6.186105 6.023253 4.948233 0.000000 41 H 4.515205 6.282272 4.737414 2.494678 4.297680 42 H 6.246867 7.042610 4.523136 5.258082 4.312504 43 H 6.830870 5.624817 6.643522 8.317695 9.353740 44 H 7.182721 8.308135 3.710958 4.566110 6.818770 45 H 7.950143 6.656954 7.497088 9.292696 11.200912 46 H 5.626306 5.096670 4.213172 5.940954 9.436968 47 H 9.706089 8.494168 8.831154 10.722208 13.289947 48 H 7.927342 7.346570 6.302319 8.005921 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046296 0.000000 43 H 10.462225 7.600823 0.000000 44 H 5.546841 4.165933 9.359542 0.000000 45 H 11.636227 9.358073 2.296355 10.332088 0.000000 46 H 8.423870 7.820490 4.765321 7.320280 4.294493 47 H 13.174210 11.229099 4.716382 11.492231 2.455402 48 H 10.457921 10.006297 6.316241 8.899115 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698933103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2277652394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 1257. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000445 -0.000003227 -0.000002138 2 9 0.000000310 -0.000002090 -0.000000359 3 9 -0.000000400 0.000001761 0.000000253 4 8 -0.000000197 0.000001600 0.000000491 5 7 0.000000084 -0.000000785 0.000002773 6 7 -0.000000010 -0.000000426 -0.000001373 7 7 0.000000131 0.000000529 0.000003912 8 7 0.000000102 -0.000000560 0.000005063 9 7 -0.000000401 0.000001751 -0.000000340 10 6 -0.000000102 0.000000156 0.000000277 11 6 0.000000021 -0.000000272 -0.000001618 12 6 0.000000201 -0.000001185 0.000001256 13 6 -0.000000141 0.000000551 0.000000251 14 6 -0.000000216 0.000001010 -0.000002759 15 6 0.000000195 -0.000001045 -0.000001696 16 6 0.000000233 -0.000000515 -0.000000194 17 6 -0.000000378 0.000002191 0.000000428 18 6 0.000000286 -0.000001333 -0.000001524 19 6 -0.000000167 -0.000000211 -0.000000223 20 6 -0.000000433 0.000002576 0.000000516 21 6 0.000000488 -0.000001718 0.000003696 22 6 0.000000461 -0.000002883 -0.000001934 23 6 0.000000012 0.000001367 0.000000482 24 6 0.000000076 -0.000000732 -0.000001344 25 6 0.000000009 0.000000343 0.000004998 26 6 0.000000189 -0.000001526 -0.000001802 27 6 -0.000000185 0.000000820 -0.000000641 28 6 0.000000065 -0.000000978 -0.000001455 29 6 -0.000000286 0.000001471 -0.000000411 30 6 -0.000000138 0.000000574 -0.000000805 31 6 0.000000031 0.000001358 -0.000000655 32 1 0.000000184 -0.000001270 -0.000001975 33 1 0.000000193 -0.000001334 0.000001441 34 1 0.000000387 -0.000002317 0.000000930 35 1 -0.000000354 0.000001975 -0.000002465 36 1 -0.000000303 0.000001563 -0.000002790 37 1 -0.000000155 0.000000629 -0.000004041 38 1 -0.000000186 0.000001631 0.000001718 39 1 -0.000000494 0.000003071 0.000000687 40 1 0.000000223 -0.000001115 -0.000000238 41 1 -0.000000609 0.000003803 0.000000765 42 1 0.000000380 -0.000002589 0.000003367 43 1 0.000000608 -0.000003930 -0.000002063 44 1 -0.000000154 0.000001486 0.000005924 45 1 0.000000412 -0.000002760 -0.000002258 46 1 -0.000000235 0.000001523 -0.000000371 47 1 0.000000246 -0.000001628 -0.000001815 48 1 -0.000000429 0.000002688 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001627 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 0.000000057 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= 4.55D-13 DEPred=-9.70D-12 R=-4.69D-02 Trust test=-4.69D-02 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00319 0.00344 0.00503 0.00577 Eigenvalues --- 0.00779 0.00945 0.01176 0.01408 0.01491 Eigenvalues --- 0.01716 0.01834 0.01929 0.02095 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02193 0.02202 Eigenvalues --- 0.02209 0.02215 0.02216 0.02224 0.02251 Eigenvalues --- 0.02259 0.02276 0.02287 0.02313 0.02467 Eigenvalues --- 0.02512 0.02533 0.02752 0.03249 0.03878 Eigenvalues --- 0.04916 0.05070 0.05355 0.05582 0.05617 Eigenvalues --- 0.05692 0.05927 0.06498 0.06520 0.06842 Eigenvalues --- 0.07611 0.08253 0.08323 0.09318 0.12507 Eigenvalues --- 0.14467 0.15099 0.15687 0.15934 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16014 Eigenvalues --- 0.16039 0.16075 0.16208 0.16295 0.17110 Eigenvalues --- 0.17532 0.19167 0.19920 0.21904 0.22179 Eigenvalues --- 0.22697 0.22913 0.23342 0.23884 0.24019 Eigenvalues --- 0.24156 0.24719 0.24773 0.25000 0.25101 Eigenvalues --- 0.25240 0.25482 0.25886 0.26508 0.27240 Eigenvalues --- 0.27976 0.28915 0.29416 0.30412 0.31746 Eigenvalues --- 0.32310 0.32820 0.33310 0.34513 0.34534 Eigenvalues --- 0.34551 0.34675 0.34839 0.34864 0.35036 Eigenvalues --- 0.35449 0.35486 0.35529 0.35563 0.35640 Eigenvalues --- 0.35715 0.35729 0.35998 0.36076 0.36243 Eigenvalues --- 0.36405 0.40358 0.41502 0.42032 0.42673 Eigenvalues --- 0.42942 0.43451 0.44261 0.45505 0.46251 Eigenvalues --- 0.46696 0.46852 0.47404 0.47713 0.47790 Eigenvalues --- 0.48019 0.48866 0.49598 0.49979 0.51899 Eigenvalues --- 0.52735 0.53684 0.54755 0.56317 0.60982 Eigenvalues --- 0.65035 0.65662 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.74522551D-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= 2.11847359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 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A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 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-3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000027 0.000004 NO Predicted change in Energy=-1.634675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705523 2.595687 2 9 0 -3.549866 -0.990153 1.769160 3 9 0 -6.992502 -0.954775 -1.395909 4 8 0 -0.814894 0.233614 -1.268199 5 7 0 -2.115227 2.018405 0.699912 6 7 0 1.554683 -1.054360 0.250362 7 7 0 -1.846378 2.725122 -0.422532 8 7 0 -3.654823 3.571689 0.625266 9 7 0 8.629487 0.996585 -1.668695 10 6 0 -1.513365 -0.223574 -0.136418 11 6 0 -0.879279 -1.582872 0.286746 12 6 0 -1.363359 0.816523 1.001564 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818249 -2.562403 -0.889781 15 6 0 0.488381 -1.411233 0.896977 16 6 0 -3.943183 -0.800842 0.488939 17 6 0 -3.470800 -0.251705 -1.767521 18 6 0 2.657454 -0.985964 1.075778 19 6 0 -5.286569 -0.982332 0.210828 20 6 0 -4.810216 -0.423479 -2.099747 21 6 0 -3.199290 2.529222 1.301091 22 6 0 2.415495 -1.303179 2.383780 23 6 0 -5.696055 -0.785857 -1.098652 24 6 0 3.952195 -0.574304 0.499653 25 6 0 -2.796613 3.644124 -0.421150 26 6 0 5.150544 -0.725472 1.208354 27 6 0 3.987699 -0.017299 -0.784476 28 6 0 6.355412 -0.321125 0.656542 29 6 0 5.187302 0.388539 -1.347610 30 6 0 6.376834 0.239165 -0.626067 31 6 0 7.622642 0.657814 -1.202991 32 1 0 -1.531809 -1.999886 1.058740 33 1 0 -0.308656 1.079692 1.102052 34 1 0 -1.729325 0.428581 1.951062 35 1 0 -0.158116 -2.178123 -1.668081 36 1 0 -1.813811 -2.713991 -1.313571 37 1 0 -0.436520 -3.528274 -0.550792 38 1 0 -1.009716 1.181086 -1.368021 39 1 0 -2.757248 0.025066 -2.533753 40 1 0 -5.983813 -1.264700 0.989143 41 1 0 -5.164368 -0.280461 -3.113276 42 1 0 -3.607954 2.119666 2.213441 43 1 0 3.100204 -1.310075 3.218784 44 1 0 -2.865135 4.390462 -1.199286 45 1 0 5.151554 -1.173538 2.195767 46 1 0 3.060970 0.095147 -1.334469 47 1 0 7.278855 -0.442885 1.211016 48 1 0 5.206622 0.821525 -2.341271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601449 4.266525 6.292171 0.000000 5 N 5.072901 3.500415 6.084413 2.958007 0.000000 6 N 2.560173 5.326095 8.704855 3.095125 4.807517 7 N 5.961435 4.637743 6.400914 2.826079 1.353370 8 N 7.157588 4.704244 5.976130 4.774217 2.188291 9 N 9.348761 12.810255 15.745754 9.483610 11.050036 10 C 3.851407 2.892440 5.669384 1.406347 2.467419 11 C 2.834923 3.111416 6.371603 2.391991 3.829814 12 C 3.662632 2.938384 6.369664 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419436 2.855168 14 C 3.921323 4.123550 6.400158 2.821511 5.019270 15 C 1.745436 4.152764 7.837684 3.015300 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366613 17 C 6.249749 3.613817 3.610372 2.745669 3.616518 18 C 2.534641 6.245928 9.961519 4.363347 5.652078 19 C 6.540927 2.333366 2.343623 4.864353 4.393294 20 C 7.397922 4.108289 2.353728 4.133502 4.589537 21 C 5.940790 3.567632 5.813820 4.190037 1.340725 22 C 1.715843 6.005104 10.144843 5.112151 5.864790 23 C 7.495837 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620073 11.114149 5.148123 6.601202 25 C 7.097654 5.180866 6.301231 4.034387 2.089026 26 C 4.706722 8.722482 12.421285 6.529901 7.783238 27 C 4.968617 8.017630 11.037097 4.833409 6.602515 28 C 6.080643 9.989998 13.519648 7.444840 8.787890 29 C 6.287033 9.378335 12.253753 6.004720 7.757303 30 C 6.760106 10.285315 13.444601 7.220340 8.777187 31 C 8.191298 11.677946 14.705104 8.448444 10.014906 32 H 2.775942 2.365759 6.077560 3.304109 4.076248 33 H 3.336547 3.903170 7.419748 2.567141 2.075234 34 H 3.342408 2.315225 6.388812 3.352288 2.059572 35 H 4.387238 4.972913 6.948344 2.531351 5.200819 36 H 4.788422 3.935573 5.469960 3.112598 5.151751 37 H 3.828423 4.638659 7.093519 3.848329 5.928572 38 H 5.213344 4.583509 6.352670 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327630 3.852555 40 H 6.947511 2.570584 2.608060 5.835946 5.082164 41 H 8.350636 5.191191 2.597329 4.752527 5.396522 42 H 5.819450 3.141932 5.825356 4.845637 2.128205 43 H 2.452851 6.813751 11.103348 6.151747 6.680136 44 H 8.044362 6.183167 6.756136 4.635475 3.129852 45 H 4.440704 8.713801 12.665942 7.041138 8.076644 46 H 4.896772 7.383329 10.108334 3.878903 5.884781 47 H 6.781882 10.856897 14.516532 8.491932 9.724605 48 H 7.107955 9.841438 12.363962 6.144573 8.018154 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977093 2.255001 0.000000 9 N 7.611965 10.690393 12.759220 0.000000 10 C 3.201988 2.981202 4.423802 10.330253 0.000000 11 C 2.490947 4.471819 5.864106 10.044599 1.558469 12 C 3.546755 2.429836 3.603241 10.345032 1.548969 13 C 4.651253 3.361888 4.202517 11.777022 1.536031 14 C 3.033962 5.406781 6.925936 10.125850 2.553598 15 C 1.297101 4.929668 6.486098 8.868928 2.546650 16 C 5.508876 4.202355 4.384150 12.882475 2.574553 17 C 5.474632 3.648183 4.514160 12.164907 2.548105 18 C 1.379164 6.025080 7.798717 6.864970 4.409806 19 C 6.841746 5.097183 4.855251 14.181162 3.864371 20 C 6.814173 4.638003 4.972122 13.521390 3.842375 21 C 6.045358 2.199915 1.323249 12.291809 3.533647 22 C 2.313953 6.501242 7.981570 7.766928 4.790917 23 C 7.380050 5.253963 5.111432 14.447256 4.328620 24 C 2.457777 6.734990 8.664396 5.389479 5.513615 25 C 6.438980 1.321936 1.355270 11.794982 4.084958 26 C 3.735790 7.970150 9.815297 4.831764 6.816744 27 C 2.840062 6.456649 8.560160 4.832805 5.542945 28 C 4.873358 8.815519 10.740567 3.509203 7.909233 29 C 4.222724 7.469139 9.602492 3.510193 6.836711 30 C 5.068972 8.593173 10.644514 2.595228 7.918910 31 C 6.470232 9.723436 11.790437 1.159907 9.240187 32 H 3.327751 4.961736 5.978088 10.939364 2.141034 33 H 2.958308 2.719629 4.199310 9.358117 2.164170 34 H 3.984495 3.304807 3.917193 10.987732 2.197616 35 H 2.806590 5.333238 7.109623 9.343487 2.828949 36 H 4.067802 5.511711 6.830680 11.088596 2.770944 37 H 3.275208 6.411638 7.883531 10.193946 3.500335 38 H 3.767297 1.994492 4.084699 9.645656 1.934833 39 H 5.244922 3.546440 4.833588 11.460799 2.712247 40 H 7.577530 5.918604 5.380266 15.024183 4.726070 41 H 7.553716 5.223283 5.576243 13.927961 4.711130 42 H 6.370317 3.227705 2.152409 12.887484 3.924272 43 H 3.356420 7.349195 8.728593 7.731824 5.807141 44 H 7.161170 2.101088 2.150113 11.994378 4.924053 45 H 4.091000 8.427697 10.126002 5.633784 7.124792 46 H 2.470214 5.641849 7.812092 5.650901 4.739352 47 H 5.836343 9.796663 11.662127 3.491277 8.897573 48 H 4.855118 7.553148 9.741096 3.492708 7.149254 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507426 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087741 1.393788 3.843068 4.491973 17 C 3.564829 3.640089 1.394835 3.625711 4.911127 18 C 3.672513 4.406972 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865578 5.831364 20 C 4.742552 4.799641 2.438428 4.687729 6.166939 21 C 4.829148 2.528576 3.455764 6.032737 5.411969 22 C 3.915522 4.547899 6.180640 4.770634 2.436396 23 C 5.075026 5.074523 2.792690 5.195453 6.528466 24 C 4.940211 5.517375 7.019199 5.351655 3.585573 25 C 5.612377 3.474717 4.082217 6.531042 6.171327 26 C 6.159810 6.697121 8.324843 6.588093 4.722604 27 C 5.223601 5.702544 7.005814 5.439281 4.124993 28 C 7.353197 7.809783 9.421980 7.673061 5.972286 29 C 6.584906 6.972299 8.273938 6.707035 5.509738 30 C 7.536857 7.930517 9.400821 7.725772 6.302171 31 C 8.917547 9.253835 10.702386 9.039720 7.719359 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182336 2.623362 34 H 2.745627 1.089025 2.864093 4.224503 3.068261 35 H 2.166967 4.188975 3.543380 1.090504 2.754197 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778767 3.754281 39 H 3.750660 3.881726 2.129997 3.627307 4.936291 40 H 5.162448 5.067568 3.424270 5.647781 6.474509 41 H 5.623025 5.708148 3.422477 5.388872 7.022417 42 H 4.986644 2.864443 3.751606 6.271699 5.565993 43 H 4.950510 5.418660 7.180141 5.814027 3.496090 44 H 6.467816 4.457815 4.880297 7.254507 7.021400 45 H 6.338995 6.915963 8.606230 6.862077 4.846497 46 H 4.579263 5.054911 6.143989 4.723205 3.723809 47 H 8.289088 8.736008 10.413641 8.629530 6.866357 48 H 7.051651 7.371514 8.509388 7.060939 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507463 4.150139 6.834380 4.228051 4.783223 22 C 6.653987 7.279242 1.367493 8.009148 8.549080 23 C 2.365001 2.384211 8.634193 1.386008 1.384998 24 C 7.898635 7.768205 1.475717 9.252280 9.141087 25 C 4.679808 4.176688 7.309265 5.291821 4.839181 26 C 9.122450 9.132790 2.510165 10.487820 10.500069 27 C 8.070589 7.526655 2.483628 9.377311 8.904954 28 C 10.311124 10.121035 3.780564 11.669258 11.501254 29 C 9.388999 8.691892 3.763270 10.677547 10.058601 30 C 10.432046 9.925712 4.269778 11.757016 11.303137 31 C 11.779584 11.144971 5.705076 13.089565 12.511967 32 H 2.752654 3.847542 4.310249 3.981532 4.817577 33 H 4.137886 4.472832 3.614614 5.461304 5.724952 34 H 2.924116 4.162137 4.691576 4.203936 5.160130 35 H 4.569066 3.833386 4.108216 5.591176 4.990705 36 H 3.382810 3.002422 5.356050 4.169231 3.852656 37 H 4.562522 4.628519 4.322238 5.530359 5.582851 38 H 3.997695 2.875661 4.910844 5.046248 4.189732 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839015 2.163343 8.900944 3.399592 1.083106 42 H 3.408175 4.635760 7.084811 4.055934 5.149428 43 H 7.571042 8.316339 2.212137 8.915895 9.573273 44 H 5.564345 4.715871 8.036222 6.059594 5.269554 45 H 9.261015 9.534276 2.740455 10.626898 10.874322 46 H 7.292858 6.555293 2.672250 8.557472 7.925288 47 H 11.250940 11.156313 4.655166 12.616705 12.534239 48 H 9.713963 8.762343 4.630497 10.948706 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793991 8.842635 0.000000 24 C 7.836959 2.538236 9.782028 0.000000 25 C 2.090758 7.714240 5.337650 8.011831 0.000000 26 C 8.962218 3.032468 11.089392 1.400410 9.214443 27 C 7.904882 3.763397 9.719284 1.400180 7.717831 28 C 9.991609 4.412565 12.187475 2.421604 10.032158 29 C 9.051689 4.946523 10.949368 2.421763 8.671798 30 C 10.032968 5.208667 12.125537 2.794253 9.787128 31 C 11.264404 6.620030 13.397118 4.229573 10.866932 32 H 4.832396 4.221651 4.844497 5.693783 5.970315 33 H 3.239833 3.839518 6.111255 4.610146 3.884120 34 H 2.644986 4.512844 5.148841 5.949121 4.135965 35 H 6.342225 4.879198 5.738590 4.915889 6.512684 36 H 6.020572 5.792048 4.340013 6.411931 6.495224 37 H 6.910544 4.657977 5.956820 5.393533 7.551830 38 H 3.706193 5.655055 5.089519 5.584815 3.186867 39 H 4.601329 7.259727 3.369525 7.387654 4.190730 40 H 4.716432 8.514392 2.161245 9.971987 6.020276 41 H 5.589498 9.419018 2.144021 9.810776 5.315653 42 H 1.080335 6.930138 4.875674 8.206729 3.150129 43 H 7.622426 1.079864 9.812708 2.942945 8.518548 44 H 3.134926 8.552249 5.900722 8.602982 1.080376 45 H 9.178642 2.745574 11.343461 2.162023 9.655645 46 H 7.215384 4.024591 8.804389 2.146265 6.909463 47 H 10.891880 5.076194 13.183341 3.404404 10.994665 48 H 9.318926 5.884799 11.090363 3.404816 8.700902 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147606 8.073924 7.526058 8.390384 33 H 5.750894 4.818822 6.824264 6.056740 6.956196 34 H 7.015414 6.353450 8.221971 7.663065 8.508071 35 H 6.210148 4.757909 7.160891 5.938346 7.045186 36 H 7.669194 6.419470 8.737468 7.657835 8.733868 37 H 6.493502 5.652899 7.607483 6.899545 7.785952 38 H 6.944168 5.172118 7.784639 6.247526 7.483236 39 H 8.780652 6.968219 9.661180 8.040829 9.333625 40 H 11.149562 10.204548 12.379719 11.532018 12.556119 41 H 11.192494 9.447375 12.120995 10.522463 11.817596 42 H 9.263708 8.440857 10.375455 9.645435 10.549648 43 H 2.930440 4.299420 4.259048 5.300304 5.283874 44 H 9.809211 8.158539 10.519584 8.993283 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270230 3.313877 0.000000 34 H 9.872177 2.594746 1.778499 0.000000 35 H 8.294519 3.058488 4.278978 4.728826 0.000000 36 H 10.021374 2.493457 4.742652 4.532187 1.775994 37 H 9.104877 2.475120 4.897100 4.856677 1.774472 38 H 8.649777 4.034890 2.569635 3.478564 3.478440 39 H 10.483960 4.302109 4.508538 4.618767 3.515525 40 H 13.915356 4.512836 6.141362 4.679013 6.467915 41 H 12.962915 5.792895 6.572438 6.160339 5.545473 42 H 11.829425 4.755463 3.633469 2.541232 6.740815 43 H 6.623981 5.157245 4.670318 5.287192 5.937307 44 H 11.132212 6.907460 4.774196 5.187606 7.119974 45 H 4.583850 6.829569 6.007258 7.069169 6.643125 46 H 4.598122 5.586612 4.273213 5.818317 3.954943 47 H 2.675286 8.948476 7.739537 9.080441 8.161420 48 H 2.675750 8.057722 6.507029 8.166142 6.183162 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143461 4.684457 2.397745 0.000000 40 H 4.979142 6.186083 6.023266 4.948233 0.000000 41 H 4.515223 6.282289 4.737422 2.494678 4.297680 42 H 6.246840 7.042599 4.523123 5.258032 4.312488 43 H 6.830868 5.624814 6.643501 8.317694 9.353755 44 H 7.182729 8.308134 3.710950 4.566084 6.818815 45 H 7.950141 6.656946 7.497071 9.292694 11.200922 46 H 5.626294 5.096643 4.213179 5.940948 9.436974 47 H 9.706081 8.494150 8.831144 10.722203 13.289958 48 H 7.927327 7.346537 6.302329 8.005912 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046234 0.000000 43 H 10.462230 7.600870 0.000000 44 H 5.546833 4.165933 9.359527 0.000000 45 H 11.636227 9.358124 2.296354 10.332075 0.000000 46 H 8.423861 7.820543 4.765323 7.320296 4.294493 47 H 13.174205 11.229164 4.716383 11.492229 2.455402 48 H 10.457906 10.006364 6.316243 8.899141 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691136314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269855625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000445 -0.000003074 -0.000002047 2 9 0.000000345 -0.000002047 -0.000000380 3 9 -0.000000158 0.000001783 0.000000358 4 8 -0.000000261 0.000001436 0.000000609 5 7 0.000000186 -0.000000895 0.000003101 6 7 0.000000108 -0.000000317 -0.000001419 7 7 -0.000000119 0.000000420 0.000003054 8 7 0.000000513 -0.000001017 0.000005121 9 7 -0.000000340 0.000001833 -0.000000295 10 6 0.000000105 0.000000058 -0.000000050 11 6 -0.000000039 -0.000000313 -0.000001676 12 6 0.000000314 -0.000001381 0.000001426 13 6 -0.000000005 0.000000687 0.000000120 14 6 -0.000000205 0.000001059 -0.000002820 15 6 0.000000208 -0.000001243 -0.000001656 16 6 0.000000011 -0.000000589 0.000000120 17 6 -0.000000362 0.000002099 0.000000402 18 6 0.000000112 -0.000001325 -0.000001596 19 6 0.000000087 -0.000000129 0.000000025 20 6 -0.000000361 0.000002544 0.000000545 21 6 -0.000000087 -0.000000995 0.000003859 22 6 0.000000479 -0.000003036 -0.000001961 23 6 -0.000000410 0.000001435 0.000000058 24 6 0.000000129 -0.000000725 -0.000001344 25 6 -0.000000108 0.000000709 0.000005340 26 6 0.000000182 -0.000001620 -0.000001783 27 6 -0.000000120 0.000000866 -0.000000683 28 6 0.000000106 -0.000000990 -0.000001412 29 6 -0.000000348 0.000001499 -0.000000439 30 6 -0.000000201 0.000000608 -0.000000799 31 6 -0.000000026 0.000001295 -0.000000699 32 1 0.000000123 -0.000001262 -0.000001971 33 1 0.000000295 -0.000001303 0.000001459 34 1 0.000000349 -0.000002328 0.000001016 35 1 -0.000000347 0.000001983 -0.000002458 36 1 -0.000000312 0.000001575 -0.000002791 37 1 -0.000000162 0.000000654 -0.000004022 38 1 -0.000000294 0.000001636 0.000001713 39 1 -0.000000472 0.000002992 0.000000638 40 1 0.000000151 -0.000001062 -0.000000249 41 1 -0.000000577 0.000003758 0.000000784 42 1 0.000000570 -0.000002601 0.000003306 43 1 0.000000600 -0.000003920 -0.000002052 44 1 -0.000000121 0.000001372 0.000005906 45 1 0.000000406 -0.000002765 -0.000002290 46 1 -0.000000240 0.000001526 -0.000000347 47 1 0.000000263 -0.000001613 -0.000001827 48 1 -0.000000412 0.000002720 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000114 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= -2.00D-11 DEPred=-1.63D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00285 0.00353 0.00461 0.00692 Eigenvalues --- 0.00791 0.00965 0.01163 0.01412 0.01501 Eigenvalues --- 0.01737 0.01867 0.01960 0.02099 0.02103 Eigenvalues --- 0.02150 0.02161 0.02186 0.02193 0.02207 Eigenvalues --- 0.02214 0.02216 0.02222 0.02232 0.02251 Eigenvalues --- 0.02269 0.02278 0.02288 0.02324 0.02467 Eigenvalues --- 0.02514 0.02631 0.02762 0.03376 0.03888 Eigenvalues --- 0.04937 0.05079 0.05377 0.05605 0.05618 Eigenvalues --- 0.05692 0.05935 0.06507 0.06518 0.06822 Eigenvalues --- 0.07668 0.08231 0.08342 0.09328 0.12403 Eigenvalues --- 0.14754 0.15181 0.15686 0.15935 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16029 0.16079 0.16164 0.16306 0.17095 Eigenvalues --- 0.17625 0.19292 0.19930 0.21955 0.22239 Eigenvalues --- 0.22752 0.23017 0.23376 0.23958 0.23987 Eigenvalues --- 0.24179 0.24736 0.24875 0.24980 0.25202 Eigenvalues --- 0.25236 0.25488 0.25887 0.26529 0.27383 Eigenvalues --- 0.28143 0.28906 0.29366 0.30359 0.31760 Eigenvalues --- 0.32399 0.32674 0.33382 0.34511 0.34542 Eigenvalues --- 0.34547 0.34683 0.34775 0.34847 0.35062 Eigenvalues --- 0.35438 0.35488 0.35535 0.35563 0.35649 Eigenvalues --- 0.35723 0.35729 0.35993 0.36068 0.36273 Eigenvalues --- 0.36383 0.40404 0.41395 0.42027 0.42671 Eigenvalues --- 0.43089 0.43467 0.44627 0.45657 0.46137 Eigenvalues --- 0.46599 0.46828 0.47369 0.47697 0.47752 Eigenvalues --- 0.48106 0.48987 0.49613 0.50050 0.52036 Eigenvalues --- 0.52722 0.53737 0.54656 0.56315 0.60915 Eigenvalues --- 0.64861 0.65780 1.28653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.10803349D-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: 0.25007 0.74993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 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0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 0.00000 -0.00000 0.00404 D89 -2.92713 0.00000 0.00000 0.00002 0.00002 -2.92711 D90 0.21613 0.00000 0.00000 0.00002 0.00002 0.21615 D91 0.22931 0.00000 0.00001 0.00002 0.00002 0.22934 D92 -2.91061 0.00000 0.00001 0.00002 0.00002 -2.91059 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 0.00000 0.00949 D104 -3.11877 -0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-4.870856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705541 2.595682 2 9 0 -3.549861 -0.990128 1.769169 3 9 0 -6.992509 -0.954772 -1.395888 4 8 0 -0.814897 0.233598 -1.268214 5 7 0 -2.115213 2.018405 0.699896 6 7 0 1.554680 -1.054366 0.250360 7 7 0 -1.846376 2.725111 -0.422558 8 7 0 -3.654796 3.571702 0.625263 9 7 0 8.629479 0.996621 -1.668672 10 6 0 -1.513364 -0.223581 -0.136426 11 6 0 -0.879282 -1.582880 0.286741 12 6 0 -1.363347 0.816522 1.001548 13 6 0 -2.998601 -0.432831 -0.467604 14 6 0 -0.818255 -2.562413 -0.889783 15 6 0 0.488377 -1.411243 0.896974 16 6 0 -3.943182 -0.800830 0.488946 17 6 0 -3.470806 -0.251722 -1.767522 18 6 0 2.657450 -0.985972 1.075777 19 6 0 -5.286571 -0.982316 0.210844 20 6 0 -4.810223 -0.423494 -2.099740 21 6 0 -3.199261 2.529237 1.301089 22 6 0 2.415491 -1.303195 2.383777 23 6 0 -5.696060 -0.785856 -1.098638 24 6 0 3.952191 -0.574305 0.499656 25 6 0 -2.796603 3.644122 -0.421167 26 6 0 5.150541 -0.725496 1.208348 27 6 0 3.987690 -0.017267 -0.784460 28 6 0 6.355409 -0.321140 0.656540 29 6 0 5.187293 0.388580 -1.347588 30 6 0 6.376827 0.239182 -0.626055 31 6 0 7.622634 0.657842 -1.202973 32 1 0 -1.531814 -1.999890 1.058736 33 1 0 -0.308643 1.079687 1.102028 34 1 0 -1.729307 0.428587 1.951051 35 1 0 -0.158119 -2.178138 -1.668083 36 1 0 -1.813816 -2.713999 -1.313574 37 1 0 -0.436529 -3.528285 -0.550791 38 1 0 -1.009721 1.181069 -1.368043 39 1 0 -2.757255 0.025036 -2.533759 40 1 0 -5.983813 -1.264672 0.989164 41 1 0 -5.164379 -0.280487 -3.113270 42 1 0 -3.607914 2.119691 2.213448 43 1 0 3.100201 -1.310093 3.218781 44 1 0 -2.865131 4.390454 -1.199308 45 1 0 5.151554 -1.173588 2.195749 46 1 0 3.060960 0.095196 -1.334446 47 1 0 7.278854 -0.442918 1.211007 48 1 0 5.206610 0.821591 -2.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072908 3.500405 6.084415 2.958008 0.000000 6 N 2.560173 5.326091 8.704854 3.095127 4.807506 7 N 5.961449 4.637729 6.400906 2.826078 1.353370 8 N 7.157592 4.704235 5.976149 4.774225 2.188291 9 N 9.348760 12.810240 15.745757 9.483607 11.050003 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371601 2.391991 3.829814 12 C 3.662639 2.938379 6.369666 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123563 6.400162 2.821507 5.019270 15 C 1.745436 4.152762 7.837681 3.015304 4.310453 16 C 5.233182 1.352592 3.588132 3.734143 3.366609 17 C 6.249748 3.613817 3.610372 2.745669 3.616525 18 C 2.534640 6.245920 9.961516 4.363351 5.652069 19 C 6.540922 2.333366 2.343623 4.864353 4.393291 20 C 7.397918 4.108289 2.353728 4.133502 4.589544 21 C 5.940792 3.567625 5.813839 4.190044 1.340725 22 C 1.715843 6.005096 10.144838 5.112159 5.864790 23 C 7.495831 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620063 11.114148 5.148125 6.601184 25 C 7.097664 5.180853 6.301232 4.034392 2.089026 26 C 4.706722 8.722474 12.421283 6.529906 7.783232 27 C 4.968615 8.017616 11.037098 4.833404 6.602477 28 C 6.080643 9.989989 13.519647 7.444843 8.787877 29 C 6.287032 9.378320 12.253755 6.004715 7.757262 30 C 6.760105 10.285302 13.444602 7.220339 8.777159 31 C 8.191297 11.677932 14.705106 8.448442 10.014875 32 H 2.775942 2.365766 6.077552 3.304109 4.076250 33 H 3.336561 3.903167 7.419749 2.567139 2.075234 34 H 3.342409 2.315222 6.388817 3.352288 2.059572 35 H 4.387234 4.972925 6.948352 2.531348 5.200818 36 H 4.788419 3.935592 5.469965 3.112592 5.151752 37 H 3.828416 4.638673 7.093520 3.848327 5.928572 38 H 5.213357 4.583504 6.352665 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852566 40 H 6.947504 2.570584 2.608060 5.835946 5.082159 41 H 8.350632 5.191191 2.597330 4.752527 5.396531 42 H 5.819445 3.141931 5.825385 4.845644 2.128205 43 H 2.452851 6.813742 11.103342 6.151755 6.680136 44 H 8.044374 6.183153 6.756133 4.635479 3.129852 45 H 4.440705 8.713797 12.665938 7.041146 8.076651 46 H 4.896770 7.383313 10.108335 3.878892 5.884730 47 H 6.781882 10.856890 14.516531 8.491937 9.724599 48 H 7.107954 9.841421 12.363966 6.144563 8.018102 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977083 2.255001 0.000000 9 N 7.611966 10.690370 12.759177 0.000000 10 C 3.201984 2.981199 4.423807 10.330244 0.000000 11 C 2.490947 4.471818 5.864110 10.044601 1.558469 12 C 3.546742 2.429837 3.603241 10.345003 1.548969 13 C 4.651251 3.361881 4.202528 11.777018 1.536031 14 C 3.033966 5.406777 6.925944 10.125862 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508873 4.202344 4.384152 12.882467 2.574553 17 C 5.474631 3.648182 4.514183 12.164910 2.548105 18 C 1.379164 6.025080 7.798705 6.864970 4.409804 19 C 6.841744 5.097171 4.855257 14.181157 3.864371 20 C 6.814173 4.638000 4.972148 13.521396 3.842375 21 C 6.045345 2.199915 1.323249 12.291765 3.533653 22 C 2.313953 6.501251 7.981564 7.766926 4.790918 23 C 7.380049 5.253955 5.111449 14.447258 4.328620 24 C 2.457777 6.734983 8.664375 5.389479 5.513611 25 C 6.438974 1.321936 1.355270 11.794951 4.084960 26 C 3.735789 7.970156 9.815287 4.831764 6.816742 27 C 2.840065 6.456620 8.560118 4.832805 5.542934 28 C 4.873357 8.815519 10.740549 3.509202 7.909229 29 C 4.222726 7.469107 9.602445 3.510193 6.836700 30 C 5.068972 8.593155 10.644479 2.595228 7.918902 31 C 6.470233 9.723415 11.790397 1.159907 9.240179 32 H 3.327751 4.961734 5.978092 10.939365 2.141034 33 H 2.958292 2.719633 4.199308 9.358082 2.164170 34 H 3.984478 3.304807 3.917192 10.987698 2.197616 35 H 2.806594 5.333234 7.109630 9.343500 2.828949 36 H 4.067804 5.511704 6.830691 11.088607 2.770944 37 H 3.275214 6.411635 7.883537 10.193966 3.500334 38 H 3.767299 1.994492 4.084706 9.645650 1.934832 39 H 5.244922 3.546445 4.833616 11.460806 2.712246 40 H 7.577528 5.918591 5.380266 15.024176 4.726070 41 H 7.553717 5.223284 5.576274 13.927971 4.711129 42 H 6.370300 3.227705 2.152409 12.887433 3.924280 43 H 3.356420 7.349206 8.728587 7.731821 5.807143 44 H 7.161168 2.101088 2.150113 11.994351 4.924054 45 H 4.090997 8.427716 10.126006 5.633784 7.124794 46 H 2.470219 5.641802 7.812037 5.650901 4.739336 47 H 5.836341 9.796670 11.662116 3.491276 8.897572 48 H 4.855121 7.553100 9.741034 3.492709 7.149240 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168592 3.087740 1.393788 3.843077 4.491972 17 C 3.564824 3.640093 1.394835 3.625707 4.911126 18 C 3.672512 4.406960 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865586 5.831361 20 C 4.742548 4.799644 2.438428 4.687727 6.166937 21 C 4.829152 2.528577 3.455775 6.032745 5.411965 22 C 3.915522 4.547897 6.180639 4.770633 2.436396 23 C 5.075025 5.074525 2.792690 5.195456 6.528464 24 C 4.940211 5.517358 7.019196 5.351660 3.585572 25 C 5.612379 3.474718 4.082218 6.531044 6.171329 26 C 6.159808 6.697113 8.324841 6.588091 4.722603 27 C 5.223603 5.702511 7.005809 5.439299 4.124994 28 C 7.353196 7.809769 9.421978 7.673061 5.972286 29 C 6.584908 6.972263 8.273932 6.707052 5.509739 30 C 7.536858 7.930492 9.400817 7.725781 6.302171 31 C 8.917548 9.253807 10.702382 9.039731 7.719360 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182333 2.623361 34 H 2.745627 1.089025 2.864095 4.224504 3.068253 35 H 2.166967 4.188972 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714978 3.778763 3.754288 39 H 3.750653 3.881731 2.129997 3.627296 4.936290 40 H 5.162450 5.067567 3.424270 5.647793 6.474506 41 H 5.623020 5.708152 3.422477 5.388866 7.022415 42 H 4.986648 2.864443 3.751623 6.271710 5.565986 43 H 4.950510 5.418659 7.180139 5.814026 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338991 6.915966 8.606229 6.862066 4.846495 46 H 4.579267 5.054866 6.143981 4.723232 3.723811 47 H 8.289086 8.736000 10.413640 8.629527 6.866355 48 H 7.051655 7.371471 8.509381 7.060964 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507469 4.150161 6.834364 4.228061 4.783247 22 C 6.653982 7.279242 1.367493 8.009142 8.549078 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768206 1.475717 9.252275 9.141088 25 C 4.679802 4.176699 7.309261 5.291815 4.839191 26 C 9.122446 9.132792 2.510165 10.487816 10.500070 27 C 8.070581 7.526655 2.483628 9.377306 8.904957 28 C 10.311119 10.121037 3.780564 11.669254 11.501256 29 C 9.388990 8.691893 3.763270 10.677541 10.058604 30 C 10.432039 9.925714 4.269778 11.757011 11.303140 31 C 11.779577 11.144973 5.705075 13.089560 12.511971 32 H 2.752654 3.847534 4.310249 3.981529 4.817568 33 H 4.137885 4.472834 3.614601 5.461303 5.724954 34 H 2.924117 4.162142 4.691558 4.203938 5.160135 35 H 4.569076 3.833387 4.108218 5.591186 4.990708 36 H 3.382824 3.002415 5.356052 4.169244 3.852652 37 H 4.562530 4.628513 4.322242 5.530366 5.582846 38 H 3.997690 2.875659 4.910851 5.046243 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408189 4.635787 7.084788 4.055954 5.149459 43 H 7.571036 8.316339 2.212137 8.915888 9.573272 44 H 5.564336 4.715878 8.036223 6.059585 5.269560 45 H 9.261012 9.534277 2.740454 10.626894 10.874321 46 H 7.292847 6.555293 2.672250 8.557465 7.925291 47 H 11.250936 11.156315 4.655166 12.616702 12.534241 48 H 9.713953 8.762345 4.630497 10.948700 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794010 8.842631 0.000000 24 C 7.836934 2.538235 9.782027 0.000000 25 C 2.090758 7.714245 5.337651 8.011820 0.000000 26 C 8.962204 3.032469 11.089391 1.400410 9.214444 27 C 7.904839 3.763395 9.719283 1.400180 7.717797 28 C 9.991587 4.412565 12.187474 2.421603 10.032152 29 C 9.051641 4.946521 10.949368 2.421763 8.671759 30 C 10.032931 5.208665 12.125537 2.794252 9.787104 31 C 11.264363 6.620029 13.397118 4.229573 10.866903 32 H 4.832401 4.221651 4.844491 5.693783 5.970316 33 H 3.239830 3.839519 6.111256 4.610124 3.884121 34 H 2.644985 4.512834 5.148845 5.949097 4.135965 35 H 6.342231 4.879197 5.738598 4.915894 6.512687 36 H 6.020585 5.792047 4.340018 6.411936 6.495226 37 H 6.910551 4.657975 5.956821 5.393542 7.551832 38 H 3.706199 5.655068 5.089514 5.584819 3.186871 39 H 4.601353 7.259729 3.369525 7.387657 4.190748 40 H 4.716436 8.514384 2.161245 9.971981 6.020266 41 H 5.589526 9.419017 2.144021 9.810780 5.315669 42 H 1.080335 6.930120 4.875702 8.206698 3.150129 43 H 7.622415 1.079864 9.812703 2.942943 8.518553 44 H 3.134926 8.552257 5.900719 8.602976 1.080376 45 H 9.178640 2.745577 11.343458 2.162023 9.655660 46 H 7.215328 4.024587 8.804388 2.146265 6.909413 47 H 10.891865 5.076195 13.183340 3.404404 10.994667 48 H 9.318867 5.884797 11.090363 3.404816 8.700848 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750885 4.818778 6.824248 6.056695 6.956164 34 H 7.015399 6.353414 8.221951 7.663027 8.508041 35 H 6.210145 4.757929 7.160891 5.938366 7.045196 36 H 7.669192 6.419486 8.737469 7.657851 8.733876 37 H 6.493500 5.652925 7.607486 6.899571 7.785968 38 H 6.944178 5.172107 7.784645 6.247514 7.483234 39 H 8.780655 6.968223 9.661185 8.040834 9.333630 40 H 11.149556 10.204540 12.379713 11.532011 12.556112 41 H 11.192497 9.447381 12.120999 10.522471 11.817602 42 H 9.263685 8.440809 10.375424 9.645382 10.549604 43 H 2.930443 4.299416 4.259048 5.300300 5.283871 44 H 9.809218 8.158509 10.519584 8.993248 10.147683 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270196 3.313882 0.000000 34 H 9.872144 2.594750 1.778499 0.000000 35 H 8.294531 3.058488 4.278971 4.728824 0.000000 36 H 10.021384 2.493457 4.742650 4.532192 1.775994 37 H 9.104895 2.475120 4.897098 4.856678 1.774472 38 H 8.649773 4.034890 2.569638 3.478566 3.478436 39 H 10.483966 4.302099 4.508541 4.618772 3.515519 40 H 13.915349 4.512835 6.141362 4.679015 6.467928 41 H 12.962924 5.792884 6.572441 6.160345 5.545473 42 H 11.829377 4.755470 3.633463 2.541230 6.740823 43 H 6.623978 5.157245 4.670322 5.287182 5.937305 44 H 11.132189 6.907459 4.774197 5.187606 7.119976 45 H 4.583851 6.829566 6.007264 7.069164 6.643112 46 H 4.598123 5.586615 4.273154 5.818272 3.954975 47 H 2.675286 8.948475 7.739529 9.080426 8.161416 48 H 2.675750 8.057725 6.506974 8.166097 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143445 4.684445 2.397746 0.000000 40 H 4.979159 6.186094 6.023261 4.948233 0.000000 41 H 4.515214 6.282280 4.737420 2.494678 4.297680 42 H 6.246858 7.042608 4.523129 5.258059 4.312503 43 H 6.830868 5.624812 6.643515 8.317697 9.353746 44 H 7.182728 8.308135 3.710953 4.566100 6.818801 45 H 7.950131 6.656932 7.497087 9.292696 11.200917 46 H 5.626318 5.096680 4.213156 5.940951 9.436965 47 H 9.706078 8.494148 8.831155 10.722207 13.289952 48 H 7.927350 7.346573 6.302309 8.005917 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046268 0.000000 43 H 10.462229 7.600849 0.000000 44 H 5.546845 4.165933 9.359537 0.000000 45 H 11.636226 9.358113 2.296362 10.332096 0.000000 46 H 8.423867 7.820486 4.765318 7.320250 4.294493 47 H 13.174209 11.229139 4.716386 11.492238 2.455402 48 H 10.457916 10.006301 6.316238 8.899089 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693957042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272676480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 371. 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 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000430 -0.000003082 -0.000002112 2 9 0.000000333 -0.000002078 -0.000000382 3 9 -0.000000305 0.000001766 0.000000301 4 8 -0.000000286 0.000001507 0.000000513 5 7 0.000000155 -0.000000801 0.000002925 6 7 0.000000016 -0.000000343 -0.000001401 7 7 0.000000009 0.000000442 0.000003739 8 7 0.000000097 -0.000000785 0.000004977 9 7 -0.000000367 0.000001778 -0.000000338 10 6 -0.000000032 0.000000105 0.000000222 11 6 -0.000000011 -0.000000274 -0.000001617 12 6 0.000000201 -0.000001163 0.000001333 13 6 -0.000000090 0.000000588 0.000000078 14 6 -0.000000209 0.000001013 -0.000002835 15 6 0.000000206 -0.000001195 -0.000001663 16 6 0.000000092 -0.000000535 -0.000000106 17 6 -0.000000285 0.000002163 0.000000555 18 6 0.000000142 -0.000001337 -0.000001582 19 6 0.000000036 -0.000000184 -0.000000070 20 6 -0.000000436 0.000002561 0.000000524 21 6 0.000000403 -0.000001563 0.000003740 22 6 0.000000488 -0.000002998 -0.000001898 23 6 -0.000000170 0.000001396 0.000000291 24 6 0.000000128 -0.000000706 -0.000001333 25 6 0.000000028 0.000000612 0.000005134 26 6 0.000000248 -0.000001563 -0.000001778 27 6 -0.000000154 0.000000864 -0.000000713 28 6 0.000000069 -0.000000963 -0.000001439 29 6 -0.000000263 0.000001452 -0.000000417 30 6 -0.000000149 0.000000601 -0.000000831 31 6 -0.000000070 0.000001306 -0.000000619 32 1 0.000000188 -0.000001263 -0.000001980 33 1 0.000000234 -0.000001354 0.000001460 34 1 0.000000387 -0.000002309 0.000000931 35 1 -0.000000360 0.000001967 -0.000002451 36 1 -0.000000303 0.000001570 -0.000002794 37 1 -0.000000166 0.000000636 -0.000004033 38 1 -0.000000225 0.000001644 0.000001695 39 1 -0.000000467 0.000003068 0.000000662 40 1 0.000000182 -0.000001111 -0.000000257 41 1 -0.000000603 0.000003803 0.000000756 42 1 0.000000432 -0.000002598 0.000003338 43 1 0.000000609 -0.000003930 -0.000002057 44 1 -0.000000141 0.000001458 0.000005901 45 1 0.000000398 -0.000002739 -0.000002259 46 1 -0.000000241 0.000001503 -0.000000366 47 1 0.000000243 -0.000001604 -0.000001816 48 1 -0.000000421 0.000002675 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000030 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= -4.50D-11 DEPred=-4.87D-11 R= 9.24D-01 Trust test= 9.24D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00310 0.00338 0.00486 0.00580 Eigenvalues --- 0.00789 0.00944 0.01162 0.01411 0.01489 Eigenvalues --- 0.01721 0.01836 0.01932 0.02093 0.02102 Eigenvalues --- 0.02151 0.02161 0.02184 0.02193 0.02204 Eigenvalues --- 0.02213 0.02215 0.02216 0.02225 0.02252 Eigenvalues --- 0.02261 0.02276 0.02288 0.02313 0.02470 Eigenvalues --- 0.02512 0.02546 0.02755 0.03286 0.03880 Eigenvalues --- 0.04917 0.05099 0.05351 0.05573 0.05616 Eigenvalues --- 0.05691 0.05914 0.06489 0.06519 0.06882 Eigenvalues --- 0.07632 0.08280 0.08303 0.09330 0.12483 Eigenvalues --- 0.14403 0.15112 0.15701 0.15937 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16035 0.16079 0.16193 0.16297 0.17084 Eigenvalues --- 0.17515 0.19177 0.19985 0.21887 0.22100 Eigenvalues --- 0.22714 0.22855 0.23327 0.23885 0.24000 Eigenvalues --- 0.24183 0.24724 0.24792 0.24992 0.25116 Eigenvalues --- 0.25268 0.25501 0.25867 0.26505 0.27199 Eigenvalues --- 0.28035 0.28930 0.29418 0.30442 0.31762 Eigenvalues --- 0.32281 0.32926 0.33139 0.34509 0.34544 Eigenvalues --- 0.34554 0.34679 0.34842 0.34892 0.35026 Eigenvalues --- 0.35456 0.35486 0.35542 0.35561 0.35639 Eigenvalues --- 0.35706 0.35726 0.35997 0.36072 0.36201 Eigenvalues --- 0.36500 0.40278 0.41541 0.42005 0.42680 Eigenvalues --- 0.42972 0.43457 0.44100 0.45538 0.46164 Eigenvalues --- 0.46689 0.46880 0.47381 0.47717 0.47776 Eigenvalues --- 0.48049 0.48853 0.49620 0.50060 0.51913 Eigenvalues --- 0.52725 0.53704 0.54791 0.56317 0.60899 Eigenvalues --- 0.65000 0.65771 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.00889611D-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: 0.79931 0.20069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 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-3.13859 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000005 0.000004 NO Predicted change in Energy=-2.546906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705540 2.595682 2 9 0 -3.549862 -0.990129 1.769168 3 9 0 -6.992508 -0.954768 -1.395889 4 8 0 -0.814896 0.233599 -1.268213 5 7 0 -2.115214 2.018404 0.699899 6 7 0 1.554680 -1.054367 0.250360 7 7 0 -1.846376 2.725111 -0.422554 8 7 0 -3.654799 3.571698 0.625266 9 7 0 8.629480 0.996620 -1.668673 10 6 0 -1.513364 -0.223581 -0.136426 11 6 0 -0.879282 -1.582880 0.286740 12 6 0 -1.363346 0.816521 1.001550 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818255 -2.562413 -0.889784 15 6 0 0.488378 -1.411244 0.896973 16 6 0 -3.943182 -0.800829 0.488946 17 6 0 -3.470804 -0.251720 -1.767522 18 6 0 2.657450 -0.985973 1.075776 19 6 0 -5.286570 -0.982314 0.210842 20 6 0 -4.810222 -0.423491 -2.099741 21 6 0 -3.199264 2.529233 1.301091 22 6 0 2.415491 -1.303195 2.383776 23 6 0 -5.696060 -0.785853 -1.098639 24 6 0 3.952191 -0.574306 0.499655 25 6 0 -2.796605 3.644121 -0.421163 26 6 0 5.150540 -0.725488 1.208351 27 6 0 3.987692 -0.017277 -0.784464 28 6 0 6.355408 -0.321132 0.656543 29 6 0 5.187295 0.388570 -1.347593 30 6 0 6.376828 0.239181 -0.626055 31 6 0 7.622635 0.657841 -1.202974 32 1 0 -1.531813 -1.999891 1.058735 33 1 0 -0.308642 1.079687 1.102030 34 1 0 -1.729307 0.428585 1.951052 35 1 0 -0.158119 -2.178137 -1.668084 36 1 0 -1.813816 -2.713998 -1.313575 37 1 0 -0.436530 -3.528284 -0.550794 38 1 0 -1.009721 1.181070 -1.368042 39 1 0 -2.757254 0.025038 -2.533759 40 1 0 -5.983813 -1.264670 0.989162 41 1 0 -5.164377 -0.280483 -3.113270 42 1 0 -3.607917 2.119685 2.213449 43 1 0 3.100201 -1.310092 3.218781 44 1 0 -2.865133 4.390455 -1.199303 45 1 0 5.151552 -1.173573 2.195755 46 1 0 3.060962 0.095180 -1.334453 47 1 0 7.278852 -0.442903 1.211013 48 1 0 5.206613 0.821575 -2.341246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601456 4.266524 6.292170 0.000000 5 N 5.072906 3.500403 6.084413 2.958009 0.000000 6 N 2.560173 5.326091 8.704854 3.095127 4.807507 7 N 5.961447 4.637727 6.400903 2.826079 1.353370 8 N 7.157590 4.704231 5.976141 4.774224 2.188291 9 N 9.348761 12.810241 15.745756 9.483607 11.050005 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371602 2.391991 3.829814 12 C 3.662637 2.938379 6.369666 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921321 4.123564 6.400162 2.821507 5.019270 15 C 1.745436 4.152763 7.837681 3.015305 4.310454 16 C 5.233182 1.352592 3.588132 3.734142 3.366607 17 C 6.249747 3.613817 3.610372 2.745668 3.616525 18 C 2.534641 6.245921 9.961516 4.363351 5.652069 19 C 6.540922 2.333366 2.343623 4.864352 4.393289 20 C 7.397918 4.108290 2.353728 4.133501 4.589543 21 C 5.940789 3.567621 5.813834 4.190043 1.340725 22 C 1.715843 6.005097 10.144838 5.112158 5.864789 23 C 7.495831 3.587786 1.340772 4.989368 4.890915 24 C 3.982048 7.620063 11.114148 5.148125 6.601185 25 C 7.097661 5.180851 6.301228 4.034392 2.089026 26 C 4.706722 8.722474 12.421283 6.529904 7.783229 27 C 4.968616 8.017618 11.037098 4.833405 6.602483 28 C 6.080643 9.989988 13.519647 7.444842 8.787875 29 C 6.287032 9.378321 12.253754 6.004716 7.757268 30 C 6.760105 10.285303 13.444601 7.220339 8.777161 31 C 8.191297 11.677933 14.705106 8.448442 10.014876 32 H 2.775942 2.365767 6.077553 3.304109 4.076249 33 H 3.336559 3.903167 7.419748 2.567140 2.075235 34 H 3.342406 2.315221 6.388816 3.352288 2.059571 35 H 4.387235 4.972925 6.948352 2.531348 5.200819 36 H 4.788420 3.935592 5.469965 3.112592 5.151752 37 H 3.828418 4.638674 7.093520 3.848327 5.928572 38 H 5.213356 4.583504 6.352663 0.972432 2.489904 39 H 6.456330 4.491545 4.493568 2.327629 3.852566 40 H 6.947504 2.570584 2.608060 5.835945 5.082157 41 H 8.350632 5.191191 2.597330 4.752526 5.396530 42 H 5.819443 3.141926 5.825379 4.845643 2.128205 43 H 2.452851 6.813742 11.103342 6.151754 6.680135 44 H 8.044372 6.183151 6.756129 4.635479 3.129852 45 H 4.440704 8.713795 12.665938 7.041144 8.076644 46 H 4.896771 7.383316 10.108335 3.878895 5.884741 47 H 6.781882 10.856889 14.516531 8.491936 9.724594 48 H 7.107954 9.841423 12.363965 6.144565 8.018111 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690372 12.759181 0.000000 10 C 3.201984 2.981199 4.423806 10.330244 0.000000 11 C 2.490947 4.471818 5.864109 10.044601 1.558469 12 C 3.546743 2.429837 3.603241 10.345004 1.548969 13 C 4.651251 3.361881 4.202524 11.777017 1.536031 14 C 3.033966 5.406778 6.925942 10.125862 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508874 4.202342 4.384147 12.882467 2.574553 17 C 5.474631 3.648181 4.514179 12.164909 2.548105 18 C 1.379164 6.025080 7.798706 6.864970 4.409803 19 C 6.841744 5.097169 4.855250 14.181157 3.864371 20 C 6.814173 4.637999 4.972143 13.521395 3.842374 21 C 6.045346 2.199915 1.323248 12.291769 3.533652 22 C 2.313953 6.501250 7.981564 7.766927 4.790917 23 C 7.380049 5.253953 5.111443 14.447257 4.328620 24 C 2.457777 6.734984 8.664377 5.389479 5.513610 25 C 6.438976 1.321936 1.355270 11.794954 4.084960 26 C 3.735789 7.970153 9.815284 4.831764 6.816741 27 C 2.840064 6.456626 8.560126 4.832805 5.542935 28 C 4.873357 8.815516 10.740547 3.509202 7.909228 29 C 4.222725 7.469113 9.602453 3.510193 6.836701 30 C 5.068972 8.593157 10.644483 2.595228 7.918902 31 C 6.470233 9.723417 11.790401 1.159907 9.240179 32 H 3.327751 4.961734 5.978090 10.939365 2.141034 33 H 2.958293 2.719633 4.199308 9.358083 2.164170 34 H 3.984478 3.304807 3.917192 10.987699 2.197616 35 H 2.806594 5.333235 7.109629 9.343499 2.828949 36 H 4.067804 5.511704 6.830688 11.088607 2.770944 37 H 3.275214 6.411636 7.883535 10.193966 3.500334 38 H 3.767300 1.994493 4.084706 9.645651 1.934833 39 H 5.244922 3.546446 4.833614 11.460804 2.712246 40 H 7.577529 5.918588 5.380259 15.024176 4.726070 41 H 7.553716 5.223283 5.576270 13.927970 4.711129 42 H 6.370301 3.227705 2.152409 12.887437 3.924278 43 H 3.356420 7.349205 8.728586 7.731821 5.807142 44 H 7.161169 2.101088 2.150113 11.994354 4.924054 45 H 4.090998 8.427709 10.125999 5.633784 7.124792 46 H 2.470218 5.641814 7.812050 5.650901 4.739339 47 H 5.836342 9.796665 11.662112 3.491277 8.897570 48 H 4.855120 7.553111 9.741047 3.492709 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843077 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911125 18 C 3.672513 4.406960 5.888879 4.292915 2.217589 19 C 4.448666 4.387791 2.448884 4.865587 5.831362 20 C 4.742548 4.799644 2.438428 4.687727 6.166936 21 C 4.829151 2.528576 3.455773 6.032743 5.411965 22 C 3.915522 4.547896 6.180638 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528464 24 C 4.940211 5.517358 7.019195 5.351660 3.585573 25 C 5.612379 3.474718 4.082217 6.531044 6.171329 26 C 6.159809 6.697110 8.324840 6.588094 4.722603 27 C 5.223603 5.702515 7.005809 5.439296 4.124994 28 C 7.353197 7.809767 9.421977 7.673064 5.972286 29 C 6.584908 6.972267 8.273932 6.707050 5.509739 30 C 7.536858 7.930493 9.400817 7.725781 6.302171 31 C 8.917548 9.253808 10.702381 9.039732 7.719360 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068253 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778763 3.754288 39 H 3.750653 3.881730 2.129997 3.627296 4.936289 40 H 5.162451 5.067566 3.424270 5.647793 6.474507 41 H 5.623020 5.708152 3.422477 5.388866 7.022415 42 H 4.986647 2.864443 3.751619 6.271707 5.565986 43 H 4.950510 5.418658 7.180139 5.814027 3.496090 44 H 6.467817 4.457815 4.880295 7.254507 7.021404 45 H 6.338992 6.915960 8.606228 6.862071 4.846495 46 H 4.579266 5.054874 6.143982 4.723225 3.723811 47 H 8.289087 8.735995 10.413639 8.629531 6.866356 48 H 7.051654 7.371477 8.509382 7.060959 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150159 6.834364 4.228056 4.783244 22 C 6.653982 7.279241 1.367493 8.009142 8.549078 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768205 1.475717 9.252275 9.141088 25 C 4.679799 4.176698 7.309262 5.291811 4.839189 26 C 9.122445 9.132791 2.510165 10.487815 10.500069 27 C 8.070582 7.526655 2.483628 9.377306 8.904956 28 C 10.311118 10.121036 3.780564 11.669254 11.501255 29 C 9.388991 8.691892 3.763270 10.677542 10.058604 30 C 10.432039 9.925713 4.269778 11.757011 11.303139 31 C 11.779577 11.144973 5.705075 13.089560 12.511970 32 H 2.752654 3.847534 4.310249 3.981530 4.817568 33 H 4.137884 4.472833 3.614601 5.461303 5.724954 34 H 2.924116 4.162142 4.691558 4.203938 5.160135 35 H 4.569076 3.833387 4.108218 5.591186 4.990708 36 H 3.382824 3.002414 5.356052 4.169244 3.852651 37 H 4.562530 4.628513 4.322244 5.530366 5.582845 38 H 3.997690 2.875657 4.910851 5.046241 4.189727 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408184 4.635784 7.084789 4.055948 5.149455 43 H 7.571036 8.316338 2.212137 8.915888 9.573271 44 H 5.564333 4.715877 8.036223 6.059581 5.269557 45 H 9.261011 9.534275 2.740454 10.626893 10.874320 46 H 7.292849 6.555293 2.672250 8.557467 7.925290 47 H 11.250935 11.156314 4.655166 12.616701 12.534240 48 H 9.713955 8.762345 4.630497 10.948701 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794005 8.842631 0.000000 24 C 7.836936 2.538235 9.782026 0.000000 25 C 2.090758 7.714244 5.337648 8.011821 0.000000 26 C 8.962201 3.032468 11.089390 1.400410 9.214440 27 C 7.904846 3.763396 9.719283 1.400180 7.717804 28 C 9.991585 4.412565 12.187473 2.421603 10.032149 29 C 9.051648 4.946522 10.949368 2.421763 8.671766 30 C 10.032934 5.208666 12.125537 2.794253 9.787106 31 C 11.264366 6.620029 13.397118 4.229573 10.866906 32 H 4.832399 4.221651 4.844491 5.693783 5.970315 33 H 3.239830 3.839519 6.111255 4.610125 3.884121 34 H 2.644985 4.512833 5.148845 5.949097 4.135965 35 H 6.342230 4.879198 5.738598 4.915895 6.512688 36 H 6.020582 5.792048 4.340018 6.411936 6.495225 37 H 6.910549 4.657977 5.956821 5.393543 7.551832 38 H 3.706199 5.655067 5.089513 5.584819 3.186872 39 H 4.601352 7.259728 3.369525 7.387656 4.190748 40 H 4.716431 8.514385 2.161245 9.971981 6.020262 41 H 5.589522 9.419016 2.144021 9.810779 5.315666 42 H 1.080335 6.930120 4.875697 8.206699 3.150129 43 H 7.622415 1.079864 9.812703 2.942944 8.518552 44 H 3.134926 8.552256 5.900715 8.602977 1.080376 45 H 9.178634 2.745575 11.343458 2.162023 9.655652 46 H 7.215340 4.024589 8.804389 2.146265 6.909426 47 H 10.891860 5.076195 13.183339 3.404404 10.994662 48 H 9.318877 5.884798 11.090363 3.404816 8.700860 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750882 4.818784 6.824245 6.056700 6.956165 34 H 7.015396 6.353418 8.221949 7.663030 8.508041 35 H 6.210148 4.757925 7.160894 5.938363 7.045196 36 H 7.669195 6.419483 8.737471 7.657848 8.733876 37 H 6.493505 5.652921 7.607490 6.899568 7.785968 38 H 6.944176 5.172111 7.784644 6.247517 7.483234 39 H 8.780654 6.968222 9.661183 8.040833 9.333629 40 H 11.149556 10.204541 12.379713 11.532011 12.556112 41 H 11.192496 9.447380 12.120998 10.522469 11.817601 42 H 9.263683 8.440815 10.375423 9.645389 10.549607 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809214 8.158517 10.519581 8.993256 10.147685 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270197 3.313883 0.000000 34 H 9.872145 2.594750 1.778499 0.000000 35 H 8.294530 3.058488 4.278972 4.728824 0.000000 36 H 10.021384 2.493458 4.742651 4.532192 1.775994 37 H 9.104895 2.475120 4.897099 4.856678 1.774472 38 H 8.649773 4.034890 2.569638 3.478566 3.478436 39 H 10.483965 4.302099 4.508541 4.618772 3.515519 40 H 13.915349 4.512836 6.141361 4.679014 6.467928 41 H 12.962923 5.792884 6.572441 6.160345 5.545473 42 H 11.829380 4.755468 3.633464 2.541230 6.740822 43 H 6.623979 5.157245 4.670320 5.287180 5.937306 44 H 11.132192 6.907459 4.774197 5.187606 7.119977 45 H 4.583851 6.829567 6.007257 7.069159 6.643118 46 H 4.598123 5.586614 4.273165 5.818280 3.954967 47 H 2.675286 8.948476 7.739524 9.080422 8.161420 48 H 2.675750 8.057725 6.506981 8.166103 6.183184 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813986 0.000000 39 H 3.143444 4.684444 2.397744 0.000000 40 H 4.979159 6.186095 6.023260 4.948233 0.000000 41 H 4.515214 6.282280 4.737418 2.494678 4.297680 42 H 6.246854 7.042606 4.523129 5.258057 4.312496 43 H 6.830869 5.624814 6.643514 8.317696 9.353746 44 H 7.182727 8.308135 3.710954 4.566100 6.818797 45 H 7.950136 6.656940 7.497084 9.292695 11.200916 46 H 5.626312 5.096672 4.213163 5.940950 9.436967 47 H 9.706082 8.494154 8.831152 10.722206 13.289952 48 H 7.927345 7.346567 6.302314 8.005916 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046265 0.000000 43 H 10.462228 7.600849 0.000000 44 H 5.546842 4.165933 9.359535 0.000000 45 H 11.636226 9.358106 2.296358 10.332088 0.000000 46 H 8.423866 7.820497 4.765320 7.320263 4.294493 47 H 13.174208 11.229135 4.716384 11.492232 2.455402 48 H 10.457915 10.006312 6.316239 8.899102 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695494651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274213981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3252 2867. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003248 -0.000002098 2 9 0.000000330 -0.000002091 -0.000000379 3 9 -0.000000322 0.000001759 0.000000290 4 8 -0.000000213 0.000001545 0.000000551 5 7 0.000000147 -0.000000858 0.000002886 6 7 -0.000000010 -0.000000405 -0.000001443 7 7 0.000000053 0.000000475 0.000003859 8 7 0.000000236 -0.000000583 0.000005127 9 7 -0.000000364 0.000001771 -0.000000320 10 6 -0.000000063 0.000000148 0.000000183 11 6 0.000000022 -0.000000333 -0.000001608 12 6 0.000000200 -0.000001174 0.000001315 13 6 -0.000000122 0.000000572 0.000000205 14 6 -0.000000216 0.000001042 -0.000002788 15 6 0.000000184 -0.000000981 -0.000001683 16 6 0.000000088 -0.000000513 -0.000000207 17 6 -0.000000312 0.000002157 0.000000518 18 6 0.000000177 -0.000001383 -0.000001609 19 6 0.000000016 -0.000000189 -0.000000078 20 6 -0.000000432 0.000002570 0.000000515 21 6 0.000000398 -0.000001595 0.000003689 22 6 0.000000431 -0.000002878 -0.000001876 23 6 -0.000000147 0.000001381 0.000000341 24 6 0.000000127 -0.000000699 -0.000001336 25 6 -0.000000143 0.000000475 0.000004929 26 6 0.000000211 -0.000001604 -0.000001770 27 6 -0.000000169 0.000000851 -0.000000640 28 6 0.000000128 -0.000001032 -0.000001437 29 6 -0.000000337 0.000001560 -0.000000452 30 6 -0.000000195 0.000000559 -0.000000761 31 6 0.000000020 0.000001355 -0.000000690 32 1 0.000000182 -0.000001273 -0.000001995 33 1 0.000000215 -0.000001345 0.000001454 34 1 0.000000406 -0.000002323 0.000000937 35 1 -0.000000356 0.000001967 -0.000002469 36 1 -0.000000289 0.000001572 -0.000002788 37 1 -0.000000162 0.000000633 -0.000004031 38 1 -0.000000215 0.000001618 0.000001716 39 1 -0.000000497 0.000003052 0.000000664 40 1 0.000000180 -0.000001103 -0.000000259 41 1 -0.000000598 0.000003792 0.000000755 42 1 0.000000462 -0.000002602 0.000003345 43 1 0.000000599 -0.000003940 -0.000002050 44 1 -0.000000137 0.000001472 0.000005903 45 1 0.000000419 -0.000002798 -0.000002320 46 1 -0.000000252 0.000001559 -0.000000345 47 1 0.000000254 -0.000001663 -0.000001849 48 1 -0.000000421 0.000002729 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005903 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000079 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= 7.23D-11 DEPred=-2.55D-12 R=-2.84D+01 Trust test=-2.84D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00324 0.00375 0.00498 0.00617 Eigenvalues --- 0.00811 0.00970 0.01175 0.01440 0.01502 Eigenvalues --- 0.01732 0.01841 0.01932 0.02095 0.02102 Eigenvalues --- 0.02150 0.02162 0.02179 0.02194 0.02205 Eigenvalues --- 0.02211 0.02215 0.02217 0.02239 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02314 0.02469 Eigenvalues --- 0.02516 0.02522 0.02761 0.03389 0.03894 Eigenvalues --- 0.04919 0.05101 0.05397 0.05608 0.05624 Eigenvalues --- 0.05696 0.05968 0.06523 0.06538 0.06802 Eigenvalues --- 0.07638 0.08228 0.08320 0.09335 0.12443 Eigenvalues --- 0.14756 0.15138 0.15665 0.15936 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16035 0.16082 0.16171 0.16316 0.17076 Eigenvalues --- 0.17416 0.19339 0.20249 0.21955 0.22283 Eigenvalues --- 0.22757 0.23054 0.23424 0.23929 0.24006 Eigenvalues --- 0.24182 0.24745 0.24871 0.24972 0.25095 Eigenvalues --- 0.25276 0.25522 0.25882 0.26462 0.27409 Eigenvalues --- 0.28141 0.28956 0.29415 0.30386 0.31771 Eigenvalues --- 0.32434 0.32813 0.33460 0.34514 0.34544 Eigenvalues --- 0.34559 0.34680 0.34801 0.34843 0.35078 Eigenvalues --- 0.35429 0.35488 0.35537 0.35570 0.35651 Eigenvalues --- 0.35719 0.35736 0.35990 0.36067 0.36280 Eigenvalues --- 0.36379 0.40416 0.41609 0.42017 0.42670 Eigenvalues --- 0.43079 0.43462 0.44605 0.45739 0.46301 Eigenvalues --- 0.46737 0.46899 0.47352 0.47711 0.47775 Eigenvalues --- 0.48048 0.49071 0.49647 0.50162 0.51833 Eigenvalues --- 0.52708 0.53740 0.54806 0.56329 0.60869 Eigenvalues --- 0.65013 0.65859 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.59818902D-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: 0.20806 0.79194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.082654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705530 2.595687 2 9 0 -3.549864 -0.990140 1.769166 3 9 0 -6.992504 -0.954778 -1.395899 4 8 0 -0.814895 0.233605 -1.268205 5 7 0 -2.115221 2.018407 0.699901 6 7 0 1.554681 -1.054361 0.250363 7 7 0 -1.846373 2.725118 -0.422547 8 7 0 -3.654812 3.571695 0.625255 9 7 0 8.629483 0.996602 -1.668685 10 6 0 -1.513365 -0.223577 -0.136421 11 6 0 -0.879280 -1.582875 0.286747 12 6 0 -1.363354 0.816525 1.001556 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818253 -2.562409 -0.889776 15 6 0 0.488379 -1.411236 0.896978 16 6 0 -3.943182 -0.800837 0.488943 17 6 0 -3.470802 -0.251715 -1.767521 18 6 0 2.657452 -0.985967 1.075779 19 6 0 -5.286569 -0.982326 0.210836 20 6 0 -4.810218 -0.423489 -2.099743 21 6 0 -3.199280 2.529230 1.301082 22 6 0 2.415495 -1.303186 2.383779 23 6 0 -5.696057 -0.785860 -1.098645 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796606 3.644124 -0.421164 26 6 0 5.150545 -0.725499 1.208344 27 6 0 3.987692 -0.017266 -0.784461 28 6 0 6.355413 -0.321148 0.656533 29 6 0 5.187295 0.388576 -1.347592 30 6 0 6.376830 0.239174 -0.626061 31 6 0 7.622638 0.657828 -1.202983 32 1 0 -1.531811 -1.999885 1.058743 33 1 0 -0.308651 1.079692 1.102041 34 1 0 -1.729318 0.428588 1.951057 35 1 0 -0.158119 -2.178132 -1.668078 36 1 0 -1.813814 -2.713997 -1.313566 37 1 0 -0.436525 -3.528279 -0.550785 38 1 0 -1.009717 1.181076 -1.368032 39 1 0 -2.757251 0.025050 -2.533755 40 1 0 -5.983813 -1.264689 0.989153 41 1 0 -5.164372 -0.280477 -3.113273 42 1 0 -3.607942 2.119678 2.213435 43 1 0 3.100205 -1.310083 3.218783 44 1 0 -2.865128 4.390459 -1.199304 45 1 0 5.151558 -1.173591 2.195745 46 1 0 3.060960 0.095200 -1.334445 47 1 0 7.278858 -0.442930 1.210998 48 1 0 5.206611 0.821587 -2.341243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601454 4.266524 6.292171 0.000000 5 N 5.072907 3.500412 6.084415 2.958007 0.000000 6 N 2.560173 5.326093 8.704853 3.095125 4.807511 7 N 5.961443 4.637739 6.400915 2.826079 1.353370 8 N 7.157594 4.704242 5.976137 4.774219 2.188291 9 N 9.348761 12.810248 15.745754 9.483608 11.050020 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371601 2.391991 3.829814 12 C 3.662638 2.938382 6.369665 2.406745 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921321 4.123554 6.400157 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366613 17 C 6.249749 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245925 9.961517 4.363349 5.652075 19 C 6.540926 2.333366 2.343623 4.864352 4.393294 20 C 7.397921 4.108289 2.353728 4.133502 4.589540 21 C 5.940796 3.567629 5.813826 4.190038 1.340725 22 C 1.715843 6.005102 10.144841 5.112156 5.864794 23 C 7.495835 3.587786 1.340772 4.989369 4.890917 24 C 3.982048 7.620068 11.114148 5.148123 6.601194 25 C 7.097661 5.180863 6.301236 4.034389 2.089026 26 C 4.706722 8.722481 12.421283 6.529904 7.783244 27 C 4.968615 8.017621 11.037096 4.833403 6.602487 28 C 6.080643 9.989996 13.519647 7.444843 8.787891 29 C 6.287032 9.378325 12.253752 6.004715 7.757275 30 C 6.760105 10.285309 13.444600 7.220339 8.777173 31 C 8.191297 11.677939 14.705104 8.448442 10.014890 32 H 2.775942 2.365761 6.077556 3.304109 4.076249 33 H 3.336556 3.903168 7.419749 2.567141 2.075234 34 H 3.342413 2.315224 6.388814 3.352288 2.059572 35 H 4.387236 4.972917 6.948344 2.531349 5.200818 36 H 4.788420 3.935579 5.469959 3.112596 5.151751 37 H 3.828417 4.638664 7.093518 3.848328 5.928572 38 H 5.213351 4.583507 6.352668 0.972432 2.489901 39 H 6.456332 4.491545 4.493568 2.327629 3.852559 40 H 6.947508 2.570584 2.608060 5.835946 5.082164 41 H 8.350635 5.191191 2.597329 4.752526 5.396526 42 H 5.819454 3.141930 5.825362 4.845637 2.128205 43 H 2.452851 6.813749 11.103347 6.151751 6.680140 44 H 8.044370 6.183164 6.756141 4.635476 3.129852 45 H 4.440704 8.713803 12.665939 7.041144 8.076662 46 H 4.896770 7.383316 10.108332 3.878891 5.884738 47 H 6.781882 10.856897 14.516531 8.491937 9.724614 48 H 7.107954 9.841426 12.363962 6.144564 8.018114 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690379 12.759199 0.000000 10 C 3.201985 2.981201 4.423803 10.330248 0.000000 11 C 2.490947 4.471819 5.864107 10.044601 1.558469 12 C 3.546749 2.429836 3.603241 10.345018 1.548969 13 C 4.651251 3.361888 4.202520 11.777019 1.536031 14 C 3.033965 5.406780 6.925938 10.125857 2.553598 15 C 1.297101 4.929669 6.486098 8.868928 2.546650 16 C 5.508874 4.202354 4.384150 12.882471 2.574553 17 C 5.474630 3.648185 4.514166 12.164907 2.548105 18 C 1.379164 6.025079 7.798713 6.864970 4.409805 19 C 6.841744 5.097182 4.855253 14.181159 3.864371 20 C 6.814172 4.638005 4.972130 13.521392 3.842375 21 C 6.045351 2.199915 1.323249 12.291790 3.533648 22 C 2.313953 6.501247 7.981572 7.766927 4.790919 23 C 7.380048 5.253964 5.111438 14.447256 4.328620 24 C 2.457777 6.734984 8.664387 5.389479 5.513613 25 C 6.438975 1.321936 1.355270 11.794964 4.084959 26 C 3.735788 7.970158 9.815303 4.831764 6.816745 27 C 2.840065 6.456622 8.560129 4.832805 5.542937 28 C 4.873356 8.815523 10.740568 3.509202 7.909233 29 C 4.222726 7.469111 9.602459 3.510193 6.836703 30 C 5.068972 8.593161 10.644497 2.595228 7.918905 31 C 6.470232 9.723422 11.790417 1.159907 9.240183 32 H 3.327751 4.961736 5.978089 10.939365 2.141034 33 H 2.958300 2.719630 4.199310 9.358101 2.164170 34 H 3.984488 3.304807 3.917193 10.987717 2.197616 35 H 2.806593 5.333236 7.109623 9.343495 2.828949 36 H 4.067803 5.511710 6.830682 11.088603 2.770945 37 H 3.275211 6.411637 7.883532 10.193956 3.500334 38 H 3.767296 1.994492 4.084700 9.645652 1.934833 39 H 5.244921 3.546444 4.833596 11.460801 2.712246 40 H 7.577528 5.918603 5.380267 15.024179 4.726070 41 H 7.553715 5.223287 5.576253 13.927965 4.711129 42 H 6.370310 3.227705 2.152409 12.887464 3.924273 43 H 3.356420 7.349202 8.728597 7.731821 5.807143 44 H 7.161167 2.101089 2.150113 11.994360 4.924054 45 H 4.090996 8.427717 10.126022 5.633784 7.124796 46 H 2.470220 5.641804 7.812044 5.650901 4.739339 47 H 5.836341 9.796675 11.662137 3.491277 8.897575 48 H 4.855121 7.553106 9.741048 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843070 4.491972 17 C 3.564827 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406968 5.888880 4.292913 2.217589 19 C 4.448665 4.387793 2.448884 4.865579 5.831362 20 C 4.742550 4.799642 2.438428 4.687727 6.166937 21 C 4.829148 2.528576 3.455766 6.032738 5.411968 22 C 3.915522 4.547902 6.180641 4.770632 2.436396 23 C 5.075025 5.074524 2.792690 5.195452 6.528465 24 C 4.940211 5.517368 7.019197 5.351657 3.585572 25 C 5.612378 3.474717 4.082219 6.531043 6.171328 26 C 6.159807 6.697124 8.324843 6.588087 4.722602 27 C 5.223604 5.702522 7.005809 5.439297 4.124994 28 C 7.353196 7.809782 9.421980 7.673057 5.972285 29 C 6.584909 6.972276 8.273933 6.707049 5.509740 30 C 7.536858 7.930506 9.400818 7.725777 6.302171 31 C 8.917548 9.253822 10.702383 9.039727 7.719360 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864093 4.224504 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714981 3.778766 3.754284 39 H 3.750657 3.881727 2.129997 3.627303 4.936290 40 H 5.162448 5.067568 3.424270 5.647784 6.474507 41 H 5.623023 5.708150 3.422477 5.388868 7.022416 42 H 4.986644 2.864443 3.751608 6.271700 5.565992 43 H 4.950511 5.418663 7.180142 5.814025 3.496090 44 H 6.467817 4.457815 4.880299 7.254507 7.021401 45 H 6.338990 6.915976 8.606231 6.862062 4.846494 46 H 4.579268 5.054875 6.143981 4.723231 3.723812 47 H 8.289086 8.736013 10.413642 8.629522 6.866355 48 H 7.051656 7.371484 8.509382 7.060961 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150145 6.834375 4.228054 4.783230 22 C 6.653986 7.279243 1.367493 8.009146 8.549080 23 C 2.365001 2.384211 8.634192 1.386008 1.384998 24 C 7.898632 7.768205 1.475717 9.252277 9.141087 25 C 4.679808 4.176694 7.309263 5.291822 4.839188 26 C 9.122449 9.132791 2.510165 10.487818 10.500069 27 C 8.070583 7.526653 2.483628 9.377307 8.904954 28 C 10.311122 10.121035 3.780564 11.669257 11.501254 29 C 9.388992 8.691890 3.763270 10.677542 10.058601 30 C 10.432042 9.925712 4.269778 11.757013 11.303137 31 C 11.779580 11.144971 5.705075 13.089562 12.511967 32 H 2.752653 3.847538 4.310249 3.981530 4.817573 33 H 4.137885 4.472833 3.614609 5.461304 5.724953 34 H 2.924116 4.162138 4.691570 4.203936 5.160132 35 H 4.569068 3.833385 4.108217 5.591178 4.990704 36 H 3.382814 3.002419 5.356051 4.169234 3.852653 37 H 4.562524 4.628516 4.322239 5.530360 5.582848 38 H 3.997694 2.875660 4.910847 5.046246 4.189731 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839015 2.163343 8.900944 3.399592 1.083106 42 H 3.408176 4.635765 7.084805 4.055937 5.149434 43 H 7.571041 8.316340 2.212137 8.915893 9.573273 44 H 5.564344 4.715876 8.036221 6.059595 5.269560 45 H 9.261015 9.534276 2.740454 10.626897 10.874321 46 H 7.292848 6.555290 2.672250 8.557465 7.925287 47 H 11.250940 11.156314 4.655166 12.616705 12.534239 48 H 9.713955 8.762342 4.630497 10.948701 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.793997 8.842634 0.000000 24 C 7.836949 2.538235 9.782027 0.000000 25 C 2.090758 7.714245 5.337654 8.011824 0.000000 26 C 8.962222 3.032469 11.089391 1.400410 9.214451 27 C 7.904853 3.763395 9.719281 1.400180 7.717801 28 C 9.991609 4.412566 12.187474 2.421603 10.032161 29 C 9.051658 4.946521 10.949366 2.421763 8.671766 30 C 10.032952 5.208665 12.125536 2.794252 9.787113 31 C 11.264386 6.620029 13.397117 4.229573 10.866915 32 H 4.832397 4.221651 4.844494 5.693783 5.970315 33 H 3.239832 3.839522 6.111256 4.610137 3.884120 34 H 2.644986 4.512844 5.148842 5.949112 4.135965 35 H 6.342226 4.879197 5.738591 4.915892 6.512685 36 H 6.020575 5.792046 4.340013 6.411934 6.495226 37 H 6.910546 4.657974 5.956819 5.393537 7.551831 38 H 3.706194 5.655062 5.089518 5.584815 3.186868 39 H 4.601335 7.259728 3.369525 7.387654 4.190738 40 H 4.716433 8.514390 2.161245 9.971984 6.020276 41 H 5.589506 9.419018 2.144021 9.810777 5.315662 42 H 1.080335 6.930137 4.875679 8.206718 3.150129 43 H 7.622428 1.079864 9.812707 2.942943 8.518554 44 H 3.134926 8.552254 5.900726 8.602976 1.080376 45 H 9.178659 2.745577 11.343460 2.162023 9.655666 46 H 7.215338 4.024587 8.804386 2.146265 6.909415 47 H 10.891888 5.076196 13.183340 3.404404 10.994677 48 H 9.318883 5.884797 11.090361 3.404816 8.700856 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750898 4.818793 6.824263 6.056712 6.956182 34 H 7.015415 6.353428 8.221969 7.663043 8.508058 35 H 6.210142 4.757927 7.160887 5.938363 7.045192 36 H 7.669188 6.419485 8.737465 7.657849 8.733873 37 H 6.493493 5.652920 7.607478 6.899565 7.785960 38 H 6.944175 5.172105 7.784644 6.247514 7.483233 39 H 8.780653 6.968219 9.661182 8.040829 9.333626 40 H 11.149560 10.204542 12.379717 11.532012 12.556115 41 H 11.192494 9.447376 12.120996 10.522465 11.817597 42 H 9.263710 8.440827 10.375452 9.645404 10.549630 43 H 2.930443 4.299415 4.259049 5.300299 5.283872 44 H 9.809220 8.158509 10.519588 8.993251 10.147687 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270214 3.313878 0.000000 34 H 9.872163 2.594747 1.778499 0.000000 35 H 8.294526 3.058488 4.278976 4.728825 0.000000 36 H 10.021380 2.493457 4.742652 4.532189 1.775994 37 H 9.104886 2.475120 4.897099 4.856678 1.774472 38 H 8.649773 4.034890 2.569637 3.478565 3.478438 39 H 10.483961 4.302105 4.508539 4.618769 3.515522 40 H 13.915352 4.512835 6.141362 4.679014 6.467918 41 H 12.962918 5.792890 6.572440 6.160341 5.545471 42 H 11.829405 4.755464 3.633468 2.541231 6.740815 43 H 6.623978 5.157245 4.670323 5.287192 5.937305 44 H 11.132195 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829565 6.007274 7.069180 6.643109 46 H 4.598123 5.586616 4.273168 5.818285 3.954975 47 H 2.675286 8.948474 7.739544 9.080444 8.161412 48 H 2.675750 8.057726 6.506991 8.166113 6.183187 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143456 4.684452 2.397745 0.000000 40 H 4.979146 6.186086 6.023265 4.948233 0.000000 41 H 4.515219 6.282285 4.737422 2.494678 4.297680 42 H 6.246843 7.042601 4.523124 5.258037 4.312490 43 H 6.830867 5.624810 6.643508 8.317696 9.353753 44 H 7.182730 8.308135 3.710951 4.566092 6.818815 45 H 7.950127 6.656925 7.497084 9.292694 11.200921 46 H 5.626318 5.096678 4.213154 5.940947 9.436966 47 H 9.706073 8.494139 8.831153 10.722204 13.289957 48 H 7.927348 7.346568 6.302310 8.005912 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462230 7.600870 0.000000 44 H 5.546841 4.165933 9.359533 0.000000 45 H 11.636225 9.358139 2.296363 10.332098 0.000000 46 H 8.423862 7.820500 4.765317 7.320248 4.294493 47 H 13.174205 11.229170 4.716386 11.492243 2.455403 48 H 10.457909 10.006322 6.316237 8.899092 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692632994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271352306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003162 -0.000002116 2 9 0.000000319 -0.000002080 -0.000000412 3 9 -0.000000253 0.000001772 0.000000323 4 8 -0.000000223 0.000001553 0.000000577 5 7 0.000000089 -0.000000728 0.000002835 6 7 0.000000124 -0.000000395 -0.000001436 7 7 0.000000013 0.000000515 0.000003627 8 7 0.000000198 -0.000000749 0.000005172 9 7 -0.000000283 0.000001820 -0.000000360 10 6 -0.000000008 0.000000097 0.000000076 11 6 0.000000006 -0.000000318 -0.000001647 12 6 0.000000221 -0.000001203 0.000001348 13 6 -0.000000102 0.000000633 0.000000082 14 6 -0.000000209 0.000001022 -0.000002827 15 6 0.000000121 -0.000001116 -0.000001589 16 6 0.000000107 -0.000000560 0.000000033 17 6 -0.000000320 0.000002159 0.000000498 18 6 0.000000177 -0.000001331 -0.000001575 19 6 0.000000052 -0.000000182 0.000000006 20 6 -0.000000396 0.000002567 0.000000527 21 6 0.000000276 -0.000001524 0.000003823 22 6 0.000000464 -0.000002936 -0.000001942 23 6 -0.000000285 0.000001414 0.000000132 24 6 0.000000095 -0.000000717 -0.000001344 25 6 0.000000065 0.000000434 0.000005021 26 6 0.000000215 -0.000001558 -0.000001771 27 6 -0.000000123 0.000000839 -0.000000698 28 6 0.000000100 -0.000000921 -0.000001517 29 6 -0.000000212 0.000001454 -0.000000377 30 6 -0.000000095 0.000000629 -0.000000869 31 6 -0.000000279 0.000001225 -0.000000536 32 1 0.000000168 -0.000001277 -0.000001975 33 1 0.000000249 -0.000001335 0.000001456 34 1 0.000000374 -0.000002344 0.000000977 35 1 -0.000000353 0.000001977 -0.000002457 36 1 -0.000000299 0.000001575 -0.000002788 37 1 -0.000000164 0.000000643 -0.000004029 38 1 -0.000000240 0.000001615 0.000001726 39 1 -0.000000495 0.000003032 0.000000664 40 1 0.000000158 -0.000001100 -0.000000250 41 1 -0.000000593 0.000003788 0.000000781 42 1 0.000000470 -0.000002577 0.000003320 43 1 0.000000601 -0.000003927 -0.000002056 44 1 -0.000000144 0.000001455 0.000005914 45 1 0.000000401 -0.000002752 -0.000002265 46 1 -0.000000246 0.000001505 -0.000000363 47 1 0.000000234 -0.000001607 -0.000001815 48 1 -0.000000427 0.000002675 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 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= -2.27D-11 DEPred=-1.08D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00308 0.00356 0.00472 0.00570 Eigenvalues --- 0.00791 0.00947 0.01173 0.01426 0.01486 Eigenvalues --- 0.01711 0.01835 0.01930 0.02093 0.02103 Eigenvalues --- 0.02151 0.02161 0.02180 0.02194 0.02205 Eigenvalues --- 0.02212 0.02215 0.02216 0.02230 0.02251 Eigenvalues --- 0.02260 0.02276 0.02287 0.02316 0.02475 Eigenvalues --- 0.02516 0.02535 0.02758 0.03292 0.03885 Eigenvalues --- 0.04918 0.05094 0.05347 0.05561 0.05616 Eigenvalues --- 0.05689 0.05910 0.06511 0.06524 0.06839 Eigenvalues --- 0.07663 0.08252 0.08300 0.09326 0.12440 Eigenvalues --- 0.14419 0.15166 0.15648 0.15946 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16039 0.16076 0.16180 0.16296 0.17093 Eigenvalues --- 0.17465 0.19202 0.20124 0.21900 0.22048 Eigenvalues --- 0.22727 0.22811 0.23304 0.23871 0.24006 Eigenvalues --- 0.24190 0.24745 0.24798 0.24985 0.25108 Eigenvalues --- 0.25287 0.25516 0.25857 0.26496 0.27193 Eigenvalues --- 0.28142 0.28901 0.29453 0.30503 0.31751 Eigenvalues --- 0.32306 0.32873 0.33052 0.34507 0.34545 Eigenvalues --- 0.34554 0.34680 0.34840 0.34886 0.35049 Eigenvalues --- 0.35458 0.35486 0.35545 0.35565 0.35642 Eigenvalues --- 0.35708 0.35723 0.35993 0.36066 0.36189 Eigenvalues --- 0.36416 0.40152 0.41539 0.42000 0.42669 Eigenvalues --- 0.43056 0.43466 0.44123 0.45588 0.46164 Eigenvalues --- 0.46659 0.46865 0.47347 0.47713 0.47801 Eigenvalues --- 0.48052 0.48896 0.49667 0.50138 0.51919 Eigenvalues --- 0.52696 0.53709 0.54764 0.56298 0.60954 Eigenvalues --- 0.64856 0.65867 1.28683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.82234984D-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: 0.90812 0.09188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 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0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93036 -0.00000 -0.00000 0.00000 0.00000 1.93036 D64 -1.22092 -0.00000 0.00000 0.00000 0.00000 -1.22092 D65 -2.17151 -0.00000 -0.00000 0.00000 0.00000 -2.17151 D66 0.96039 0.00000 0.00000 0.00000 0.00000 0.96039 D67 -0.10447 -0.00000 -0.00000 0.00000 0.00000 -0.10447 D68 3.02743 0.00000 0.00000 0.00000 0.00000 3.02743 D69 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 -0.00000 0.00000 0.00000 3.13146 D71 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 0.00000 0.00000 -3.12321 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 -0.00000 -0.00000 -0.00000 -2.92711 D90 0.21615 -0.00000 -0.00000 -0.00000 -0.00000 0.21615 D91 0.22934 -0.00000 -0.00000 -0.00000 -0.00000 0.22934 D92 -2.91059 -0.00000 -0.00000 -0.00000 -0.00000 -2.91059 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.864812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705540 2.595683 2 9 0 -3.549861 -0.990130 1.769168 3 9 0 -6.992508 -0.954773 -1.395889 4 8 0 -0.814896 0.233600 -1.268212 5 7 0 -2.115215 2.018405 0.699896 6 7 0 1.554680 -1.054365 0.250361 7 7 0 -1.846376 2.725112 -0.422557 8 7 0 -3.654799 3.571701 0.625261 9 7 0 8.629480 0.996617 -1.668674 10 6 0 -1.513364 -0.223580 -0.136425 11 6 0 -0.879282 -1.582879 0.286742 12 6 0 -1.363348 0.816523 1.001549 13 6 0 -2.998600 -0.432831 -0.467604 14 6 0 -0.818254 -2.562413 -0.889781 15 6 0 0.488378 -1.411242 0.896974 16 6 0 -3.943182 -0.800831 0.488946 17 6 0 -3.470805 -0.251720 -1.767522 18 6 0 2.657450 -0.985971 1.075777 19 6 0 -5.286570 -0.982318 0.210843 20 6 0 -4.810222 -0.423493 -2.099741 21 6 0 -3.199265 2.529235 1.301088 22 6 0 2.415492 -1.303194 2.383777 23 6 0 -5.696060 -0.785857 -1.098639 24 6 0 3.952191 -0.574305 0.499656 25 6 0 -2.796604 3.644121 -0.421167 26 6 0 5.150542 -0.725498 1.208347 27 6 0 3.987691 -0.017266 -0.784459 28 6 0 6.355410 -0.321143 0.656538 29 6 0 5.187293 0.388581 -1.347588 30 6 0 6.376828 0.239181 -0.626055 31 6 0 7.622635 0.657839 -1.202974 32 1 0 -1.531813 -1.999889 1.058737 33 1 0 -0.308644 1.079689 1.102030 34 1 0 -1.729309 0.428588 1.951052 35 1 0 -0.158119 -2.178137 -1.668082 36 1 0 -1.813816 -2.713999 -1.313572 37 1 0 -0.436528 -3.528283 -0.550790 38 1 0 -1.009720 1.181070 -1.368041 39 1 0 -2.757255 0.025038 -2.533759 40 1 0 -5.983813 -1.264675 0.989162 41 1 0 -5.164378 -0.280486 -3.113270 42 1 0 -3.607919 2.119689 2.213446 43 1 0 3.100201 -1.310092 3.218782 44 1 0 -2.865131 4.390454 -1.199308 45 1 0 5.151554 -1.173591 2.195747 46 1 0 3.060960 0.095200 -1.334444 47 1 0 7.278855 -0.442923 1.211004 48 1 0 5.206610 0.821593 -2.341238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072909 3.500406 6.084415 2.958008 0.000000 6 N 2.560173 5.326091 8.704854 3.095127 4.807507 7 N 5.961449 4.637730 6.400906 2.826078 1.353370 8 N 7.157593 4.704236 5.976146 4.774223 2.188291 9 N 9.348760 12.810241 15.745757 9.483608 11.050007 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829814 12 C 3.662640 2.938380 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123562 6.400160 2.821508 5.019270 15 C 1.745436 4.152762 7.837681 3.015304 4.310454 16 C 5.233182 1.352592 3.588132 3.734143 3.366609 17 C 6.249748 3.613817 3.610372 2.745669 3.616524 18 C 2.534640 6.245921 9.961516 4.363351 5.652070 19 C 6.540922 2.333366 2.343623 4.864352 4.393291 20 C 7.397919 4.108290 2.353728 4.133502 4.589543 21 C 5.940793 3.567626 5.813837 4.190043 1.340725 22 C 1.715843 6.005097 10.144838 5.112159 5.864791 23 C 7.495832 3.587787 1.340772 4.989369 4.890916 24 C 3.982048 7.620063 11.114148 5.148125 6.601186 25 C 7.097664 5.180855 6.301232 4.034391 2.089026 26 C 4.706722 8.722475 12.421283 6.529906 7.783235 27 C 4.968615 8.017616 11.037098 4.833404 6.602478 28 C 6.080643 9.989989 13.519647 7.444844 8.787881 29 C 6.287032 9.378320 12.253754 6.004715 7.757264 30 C 6.760105 10.285303 13.444601 7.220339 8.777162 31 C 8.191297 11.677933 14.705106 8.448442 10.014878 32 H 2.775942 2.365765 6.077552 3.304109 4.076250 33 H 3.336562 3.903167 7.419749 2.567140 2.075234 34 H 3.342410 2.315222 6.388816 3.352288 2.059572 35 H 4.387234 4.972923 6.948350 2.531348 5.200818 36 H 4.788419 3.935590 5.469964 3.112593 5.151752 37 H 3.828416 4.638671 7.093519 3.848327 5.928572 38 H 5.213357 4.583504 6.352665 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327630 3.852564 40 H 6.947504 2.570584 2.608060 5.835946 5.082159 41 H 8.350633 5.191191 2.597330 4.752527 5.396530 42 H 5.819447 3.141931 5.825381 4.845642 2.128205 43 H 2.452851 6.813743 11.103343 6.151755 6.680138 44 H 8.044374 6.183155 6.756134 4.635478 3.129851 45 H 4.440704 8.713797 12.665938 7.041146 8.076654 46 H 4.896770 7.383313 10.108335 3.878892 5.884730 47 H 6.781882 10.856891 14.516531 8.491938 9.724603 48 H 7.107954 9.841421 12.363966 6.144564 8.018103 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690372 12.759182 0.000000 10 C 3.201984 2.981199 4.423806 10.330245 0.000000 11 C 2.490947 4.471818 5.864109 10.044601 1.558469 12 C 3.546744 2.429837 3.603241 10.345006 1.548969 13 C 4.651251 3.361882 4.202526 11.777018 1.536031 14 C 3.033966 5.406778 6.925943 10.125861 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508873 4.202345 4.384151 12.882468 2.574553 17 C 5.474631 3.648181 4.514179 12.164909 2.548105 18 C 1.379164 6.025080 7.798707 6.864970 4.409804 19 C 6.841743 5.097172 4.855255 14.181157 3.864371 20 C 6.814173 4.638000 4.972144 13.521395 3.842375 21 C 6.045346 2.199915 1.323248 12.291770 3.533652 22 C 2.313953 6.501252 7.981567 7.766926 4.790918 23 C 7.380049 5.253955 5.111446 14.447257 4.328620 24 C 2.457777 6.734984 8.664378 5.389479 5.513611 25 C 6.438975 1.321936 1.355270 11.794955 4.084960 26 C 3.735788 7.970158 9.815291 4.831764 6.816743 27 C 2.840065 6.456620 8.560119 4.832805 5.542934 28 C 4.873357 8.815521 10.740554 3.509202 7.909230 29 C 4.222726 7.469107 9.602447 3.510193 6.836700 30 C 5.068972 8.593157 10.644483 2.595228 7.918903 31 C 6.470233 9.723417 11.790401 1.159907 9.240179 32 H 3.327751 4.961734 5.978091 10.939365 2.141034 33 H 2.958293 2.719632 4.199308 9.358086 2.164170 34 H 3.984480 3.304807 3.917192 10.987702 2.197616 35 H 2.806594 5.333234 7.109629 9.343499 2.828949 36 H 4.067805 5.511705 6.830689 11.088607 2.770944 37 H 3.275214 6.411635 7.883536 10.193964 3.500334 38 H 3.767299 1.994491 4.084704 9.645651 1.934833 39 H 5.244923 3.546444 4.833612 11.460806 2.712247 40 H 7.577528 5.918592 5.380266 15.024176 4.726070 41 H 7.553717 5.223283 5.576270 13.927970 4.711129 42 H 6.370302 3.227705 2.152409 12.887439 3.924279 43 H 3.356420 7.349207 8.728590 7.731821 5.807143 44 H 7.161168 2.101088 2.150113 11.994354 4.924054 45 H 4.090996 8.427718 10.126010 5.633784 7.124794 46 H 2.470220 5.641801 7.812037 5.650901 4.739336 47 H 5.836341 9.796673 11.662122 3.491277 8.897572 48 H 4.855121 7.553101 9.741036 3.492709 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843076 4.491971 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672513 4.406962 5.888879 4.292914 2.217589 19 C 4.448665 4.387792 2.448884 4.865585 5.831361 20 C 4.742548 4.799644 2.438428 4.687727 6.166937 21 C 4.829151 2.528576 3.455774 6.032744 5.411966 22 C 3.915522 4.547899 6.180639 4.770632 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517359 7.019196 5.351660 3.585572 25 C 5.612378 3.474717 4.082217 6.531044 6.171329 26 C 6.159808 6.697115 8.324842 6.588090 4.722602 27 C 5.223604 5.702512 7.005809 5.439299 4.124994 28 C 7.353196 7.809772 9.421979 7.673060 5.972285 29 C 6.584909 6.972265 8.273932 6.707052 5.509740 30 C 7.536858 7.930494 9.400817 7.725781 6.302171 31 C 8.917548 9.253810 10.702382 9.039731 7.719360 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068255 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778764 3.754288 39 H 3.750654 3.881730 2.129997 3.627297 4.936290 40 H 5.162449 5.067567 3.424270 5.647791 6.474506 41 H 5.623020 5.708152 3.422477 5.388866 7.022415 42 H 4.986648 2.864443 3.751620 6.271708 5.565987 43 H 4.950511 5.418660 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338991 6.915968 8.606230 6.862065 4.846494 46 H 4.579268 5.054866 6.143981 4.723233 3.723812 47 H 8.289086 8.736003 10.413641 8.629526 6.866355 48 H 7.051655 7.371472 8.509381 7.060964 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150158 6.834366 4.228059 4.783244 22 C 6.653982 7.279242 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768206 1.475717 9.252275 9.141088 25 C 4.679802 4.176697 7.309262 5.291815 4.839190 26 C 9.122446 9.132792 2.510165 10.487816 10.500070 27 C 8.070581 7.526655 2.483628 9.377306 8.904957 28 C 10.311119 10.121037 3.780564 11.669254 11.501256 29 C 9.388990 8.691893 3.763270 10.677541 10.058604 30 C 10.432040 9.925714 4.269778 11.757011 11.303140 31 C 11.779577 11.144973 5.705075 13.089560 12.511971 32 H 2.752653 3.847534 4.310249 3.981529 4.817569 33 H 4.137885 4.472833 3.614603 5.461303 5.724954 34 H 2.924116 4.162141 4.691560 4.203937 5.160135 35 H 4.569074 3.833387 4.108218 5.591185 4.990707 36 H 3.382822 3.002416 5.356052 4.169242 3.852652 37 H 4.562529 4.628514 4.322242 5.530365 5.582846 38 H 3.997691 2.875658 4.910851 5.046243 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408187 4.635783 7.084791 4.055951 5.149455 43 H 7.571037 8.316339 2.212137 8.915889 9.573272 44 H 5.564336 4.715877 8.036223 6.059585 5.269559 45 H 9.261012 9.534276 2.740454 10.626894 10.874321 46 H 7.292847 6.555292 2.672250 8.557465 7.925290 47 H 11.250936 11.156315 4.655166 12.616702 12.534241 48 H 9.713954 8.762345 4.630497 10.948701 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794007 8.842631 0.000000 24 C 7.836937 2.538235 9.782026 0.000000 25 C 2.090758 7.714246 5.337651 8.011821 0.000000 26 C 8.962207 3.032469 11.089391 1.400410 9.214446 27 C 7.904840 3.763395 9.719283 1.400180 7.717797 28 C 9.991592 4.412565 12.187474 2.421603 10.032155 29 C 9.051643 4.946521 10.949368 2.421763 8.671760 30 C 10.032935 5.208665 12.125537 2.794252 9.787106 31 C 11.264367 6.620029 13.397118 4.229573 10.866906 32 H 4.832400 4.221651 4.844491 5.693783 5.970315 33 H 3.239830 3.839521 6.111256 4.610126 3.884120 34 H 2.644985 4.512836 5.148844 5.949100 4.135965 35 H 6.342230 4.879197 5.738596 4.915894 6.512687 36 H 6.020583 5.792047 4.340017 6.411936 6.495225 37 H 6.910550 4.657975 5.956821 5.393541 7.551831 38 H 3.706198 5.655068 5.089514 5.584819 3.186870 39 H 4.601350 7.259729 3.369525 7.387657 4.190746 40 H 4.716435 8.514385 2.161245 9.971981 6.020267 41 H 5.589522 9.419017 2.144021 9.810779 5.315666 42 H 1.080335 6.930124 4.875698 8.206701 3.150129 43 H 7.622418 1.079864 9.812703 2.942943 8.518555 44 H 3.134926 8.552258 5.900719 8.602976 1.080376 45 H 9.178645 2.745576 11.343458 2.162023 9.655662 46 H 7.215329 4.024587 8.804388 2.146265 6.909412 47 H 10.891870 5.076195 13.183340 3.404404 10.994671 48 H 9.318868 5.884797 11.090363 3.404816 8.700849 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073924 7.526060 8.390385 33 H 5.750888 4.818780 6.824251 6.056698 6.956167 34 H 7.015402 6.353415 8.221955 7.663029 8.508044 35 H 6.210144 4.757930 7.160890 5.938366 7.045196 36 H 7.669191 6.419486 8.737468 7.657851 8.733876 37 H 6.493498 5.652925 7.607484 6.899571 7.785966 38 H 6.944178 5.172107 7.784646 6.247515 7.483234 39 H 8.780655 6.968222 9.661185 8.040834 9.333630 40 H 11.149556 10.204540 12.379714 11.532011 12.556112 41 H 11.192496 9.447380 12.120999 10.522470 11.817602 42 H 9.263690 8.440811 10.375430 9.645385 10.549609 43 H 2.930443 4.299415 4.259048 5.300299 5.283871 44 H 9.809220 8.158509 10.519586 8.993249 10.147684 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270199 3.313882 0.000000 34 H 9.872148 2.594750 1.778499 0.000000 35 H 8.294530 3.058488 4.278972 4.728824 0.000000 36 H 10.021384 2.493457 4.742651 4.532192 1.775994 37 H 9.104893 2.475120 4.897099 4.856678 1.774472 38 H 8.649774 4.034890 2.569638 3.478565 3.478437 39 H 10.483966 4.302100 4.508541 4.618772 3.515520 40 H 13.915350 4.512835 6.141362 4.679014 6.467926 41 H 12.962923 5.792885 6.572441 6.160344 5.545473 42 H 11.829382 4.755469 3.633464 2.541230 6.740822 43 H 6.623978 5.157245 4.670323 5.287184 5.937305 44 H 11.132191 6.907459 4.774197 5.187606 7.119975 45 H 4.583851 6.829565 6.007267 7.069168 6.643111 46 H 4.598123 5.586616 4.273155 5.818273 3.954977 47 H 2.675286 8.948475 7.739532 9.080430 8.161415 48 H 2.675750 8.057726 6.506976 8.166099 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143447 4.684446 2.397745 0.000000 40 H 4.979157 6.186093 6.023261 4.948233 0.000000 41 H 4.515215 6.282281 4.737420 2.494678 4.297680 42 H 6.246856 7.042607 4.523128 5.258055 4.312501 43 H 6.830868 5.624811 6.643515 8.317697 9.353747 44 H 7.182728 8.308135 3.710952 4.566098 6.818803 45 H 7.950130 6.656929 7.497088 9.292696 11.200917 46 H 5.626319 5.096682 4.213156 5.940951 9.436965 47 H 9.706077 8.494145 8.831156 10.722207 13.289953 48 H 7.927351 7.346574 6.302309 8.005917 11.860424 41 42 43 44 45 41 H 0.000000 42 H 6.046264 0.000000 43 H 10.462229 7.600853 0.000000 44 H 5.546843 4.165933 9.359537 0.000000 45 H 11.636226 9.358118 2.296362 10.332098 0.000000 46 H 8.423867 7.820487 4.765317 7.320248 4.294493 47 H 13.174208 11.229145 4.716386 11.492241 2.455403 48 H 10.457916 10.006304 6.316238 8.899089 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694026288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272745692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 192. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000463 -0.000003109 -0.000002080 2 9 0.000000321 -0.000002087 -0.000000393 3 9 -0.000000315 0.000001770 0.000000292 4 8 -0.000000258 0.000001481 0.000000510 5 7 0.000000198 -0.000000894 0.000003007 6 7 -0.000000038 -0.000000343 -0.000001450 7 7 0.000000019 0.000000518 0.000003931 8 7 0.000000107 -0.000000731 0.000004967 9 7 -0.000000271 0.000001789 -0.000000380 10 6 -0.000000048 0.000000172 0.000000191 11 6 0.000000042 -0.000000358 -0.000001590 12 6 0.000000208 -0.000001145 0.000001344 13 6 -0.000000122 0.000000541 0.000000185 14 6 -0.000000219 0.000001048 -0.000002798 15 6 0.000000179 -0.000001116 -0.000001711 16 6 0.000000099 -0.000000522 -0.000000205 17 6 -0.000000306 0.000002166 0.000000530 18 6 0.000000185 -0.000001391 -0.000001578 19 6 0.000000042 -0.000000199 -0.000000076 20 6 -0.000000428 0.000002581 0.000000518 21 6 0.000000410 -0.000001620 0.000003629 22 6 0.000000439 -0.000002935 -0.000001878 23 6 -0.000000161 0.000001367 0.000000346 24 6 0.000000098 -0.000000692 -0.000001337 25 6 -0.000000051 0.000000664 0.000004997 26 6 0.000000272 -0.000001565 -0.000001734 27 6 -0.000000147 0.000000858 -0.000000712 28 6 0.000000132 -0.000000911 -0.000001562 29 6 -0.000000187 0.000001475 -0.000000395 30 6 -0.000000056 0.000000597 -0.000000836 31 6 -0.000000327 0.000001248 -0.000000507 32 1 0.000000189 -0.000001264 -0.000001999 33 1 0.000000232 -0.000001359 0.000001465 34 1 0.000000397 -0.000002321 0.000000930 35 1 -0.000000356 0.000001967 -0.000002470 36 1 -0.000000293 0.000001574 -0.000002791 37 1 -0.000000165 0.000000634 -0.000004033 38 1 -0.000000214 0.000001634 0.000001698 39 1 -0.000000466 0.000003090 0.000000672 40 1 0.000000182 -0.000001115 -0.000000264 41 1 -0.000000607 0.000003808 0.000000752 42 1 0.000000436 -0.000002634 0.000003324 43 1 0.000000608 -0.000003942 -0.000002052 44 1 -0.000000138 0.000001477 0.000005913 45 1 0.000000399 -0.000002761 -0.000002279 46 1 -0.000000259 0.000001514 -0.000000361 47 1 0.000000214 -0.000001628 -0.000001824 48 1 -0.000000437 0.000002668 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000059 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= -9.09D-13 DEPred=-1.86D-12 R= 4.88D-01 Trust test= 4.88D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00305 0.00323 0.00525 0.00587 Eigenvalues --- 0.00788 0.00958 0.01175 0.01435 0.01499 Eigenvalues --- 0.01681 0.01819 0.01939 0.02095 0.02103 Eigenvalues --- 0.02151 0.02161 0.02180 0.02194 0.02196 Eigenvalues --- 0.02211 0.02215 0.02216 0.02228 0.02251 Eigenvalues --- 0.02258 0.02277 0.02288 0.02313 0.02470 Eigenvalues --- 0.02513 0.02535 0.02759 0.03346 0.03881 Eigenvalues --- 0.04910 0.05146 0.05370 0.05597 0.05616 Eigenvalues --- 0.05690 0.05875 0.06502 0.06518 0.06752 Eigenvalues --- 0.07643 0.08259 0.08310 0.09325 0.12497 Eigenvalues --- 0.14615 0.15147 0.15648 0.15936 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16030 0.16077 0.16172 0.16319 0.17032 Eigenvalues --- 0.17412 0.19249 0.19851 0.21944 0.22207 Eigenvalues --- 0.22753 0.22968 0.23339 0.23917 0.23949 Eigenvalues --- 0.24183 0.24748 0.24788 0.24986 0.25157 Eigenvalues --- 0.25344 0.25563 0.25881 0.26467 0.27320 Eigenvalues --- 0.28105 0.28927 0.29424 0.30372 0.31769 Eigenvalues --- 0.32391 0.32908 0.33445 0.34513 0.34545 Eigenvalues --- 0.34558 0.34682 0.34811 0.34844 0.35059 Eigenvalues --- 0.35453 0.35487 0.35539 0.35580 0.35652 Eigenvalues --- 0.35712 0.35731 0.35989 0.36064 0.36247 Eigenvalues --- 0.36384 0.40210 0.41545 0.42016 0.42661 Eigenvalues --- 0.42989 0.43455 0.44339 0.45693 0.46359 Eigenvalues --- 0.46718 0.46899 0.47344 0.47728 0.47817 Eigenvalues --- 0.48054 0.49038 0.49670 0.50203 0.51827 Eigenvalues --- 0.52681 0.53735 0.54856 0.56269 0.60883 Eigenvalues --- 0.65052 0.65728 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.53194954D-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= 2.07285380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.991592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761013 -1.705496 2.595701 2 9 0 -3.549875 -0.990168 1.769154 3 9 0 -6.992488 -0.954794 -1.395939 4 8 0 -0.814888 0.233631 -1.268180 5 7 0 -2.115243 2.018411 0.699927 6 7 0 1.554686 -1.054348 0.250369 7 7 0 -1.846374 2.725141 -0.422504 8 7 0 -3.654864 3.571668 0.625250 9 7 0 8.629495 0.996538 -1.668726 10 6 0 -1.513366 -0.223563 -0.136405 11 6 0 -0.879276 -1.582859 0.286760 12 6 0 -1.363373 0.816531 1.001582 13 6 0 -2.998596 -0.432824 -0.467602 14 6 0 -0.818244 -2.562392 -0.889764 15 6 0 0.488384 -1.411216 0.896989 16 6 0 -3.943184 -0.800852 0.488931 17 6 0 -3.470789 -0.251695 -1.767522 18 6 0 2.657458 -0.985951 1.075782 19 6 0 -5.286567 -0.982349 0.210810 20 6 0 -4.810201 -0.423476 -2.099757 21 6 0 -3.199333 2.529203 1.301078 22 6 0 2.415502 -1.303156 2.383787 23 6 0 -5.696045 -0.785868 -1.098672 24 6 0 3.952201 -0.574300 0.499651 25 6 0 -2.796626 3.644127 -0.421141 26 6 0 5.150552 -0.725486 1.208343 27 6 0 3.987700 -0.017289 -0.784476 28 6 0 6.355421 -0.321151 0.656523 29 6 0 5.187304 0.388537 -1.347616 30 6 0 6.376840 0.239144 -0.626084 31 6 0 7.622648 0.657780 -1.203015 32 1 0 -1.531805 -1.999872 1.058756 33 1 0 -0.308672 1.079704 1.102080 34 1 0 -1.729344 0.428584 1.951075 35 1 0 -0.158112 -2.178112 -1.668066 36 1 0 -1.813805 -2.713984 -1.313553 37 1 0 -0.436512 -3.528261 -0.550773 38 1 0 -1.009711 1.181103 -1.367999 39 1 0 -2.757234 0.025087 -2.533746 40 1 0 -5.983815 -1.264728 0.989117 41 1 0 -5.164348 -0.280453 -3.113288 42 1 0 -3.608015 2.119632 2.213413 43 1 0 3.100213 -1.310049 3.218790 44 1 0 -2.865137 4.390472 -1.199272 45 1 0 5.151564 -1.173558 2.195753 46 1 0 3.060969 0.095171 -1.334461 47 1 0 7.278867 -0.442926 1.210988 48 1 0 5.206621 0.821528 -2.341276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752915 4.676607 0.000000 4 O 4.601440 4.266525 6.292171 0.000000 5 N 5.072897 3.500423 6.084416 2.958007 0.000000 6 N 2.560173 5.326102 8.704850 3.095119 4.807528 7 N 5.961424 4.637758 6.400937 2.826085 1.353370 8 N 7.157591 4.704242 5.976103 4.774205 2.188292 9 N 9.348761 12.810272 15.745745 9.483609 11.050074 10 C 3.851405 2.892440 5.669384 1.406347 2.467418 11 C 2.834924 3.111410 6.371602 2.391991 3.829813 12 C 3.662628 2.938387 6.369666 2.406746 1.449420 13 C 5.013799 2.370152 4.133453 2.419435 2.855169 14 C 3.921325 4.123535 6.400146 2.821516 5.019270 15 C 1.745436 4.152768 7.837684 3.015294 4.310457 16 C 5.233194 1.352592 3.588132 3.734143 3.366619 17 C 6.249752 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245940 9.961518 4.363339 5.652091 19 C 6.540937 2.333366 2.343623 4.864353 4.393301 20 C 7.397927 4.108289 2.353728 4.133502 4.589536 21 C 5.940796 3.567625 5.813791 4.190026 1.340725 22 C 1.715843 6.005119 10.144849 5.112142 5.864796 23 C 7.495845 3.587786 1.340772 4.989369 4.890918 24 C 3.982048 7.620086 11.114146 5.148117 6.601222 25 C 7.097647 5.180875 6.301236 4.034383 2.089026 26 C 4.706722 8.722499 12.421284 6.529896 7.783266 27 C 4.968616 8.017640 11.037089 4.833403 6.602533 28 C 6.080644 9.990016 13.519645 7.444837 8.787923 29 C 6.287033 9.378347 12.253743 6.004716 7.757327 30 C 6.760106 10.285331 13.444593 7.220337 8.777218 31 C 8.191298 11.677962 14.705095 8.448442 10.014940 32 H 2.775945 2.365751 6.077563 3.304109 4.076243 33 H 3.336535 3.903172 7.419749 2.567143 2.075234 34 H 3.342412 2.315229 6.388813 3.352289 2.059572 35 H 4.387238 4.972901 6.948327 2.531357 5.200822 36 H 4.788424 3.935552 5.469945 3.112608 5.151750 37 H 3.828425 4.638643 7.093509 3.848333 5.928571 38 H 5.213332 4.583512 6.352674 0.972431 2.489901 39 H 6.456331 4.491545 4.493567 2.327630 3.852550 40 H 6.947524 2.570585 2.608060 5.835947 5.082173 41 H 8.350641 5.191191 2.597330 4.752527 5.396520 42 H 5.819463 3.141911 5.825305 4.845621 2.128204 43 H 2.452851 6.813768 11.103358 6.151736 6.680142 44 H 8.044352 6.183179 6.756151 4.635471 3.129852 45 H 4.440705 8.713820 12.665943 7.041134 8.076673 46 H 4.896771 7.383335 10.108324 3.878896 5.884790 47 H 6.781883 10.856918 14.516530 8.491930 9.724642 48 H 7.107955 9.841448 12.363950 6.144570 8.018176 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977104 2.255002 0.000000 9 N 7.611964 10.690415 12.759275 0.000000 10 C 3.201989 2.981209 4.423790 10.330260 0.000000 11 C 2.490947 4.471823 5.864096 10.044598 1.558469 12 C 3.546769 2.429836 3.603241 10.345064 1.548970 13 C 4.651252 3.361903 4.202496 11.777023 1.536031 14 C 3.033957 5.406791 6.925921 10.125835 2.553598 15 C 1.297101 4.929666 6.486099 8.868927 2.546650 16 C 5.508878 4.202374 4.384135 12.882482 2.574553 17 C 5.474627 3.648198 4.514127 12.164897 2.548105 18 C 1.379164 6.025079 7.798736 6.864970 4.409808 19 C 6.841746 5.097205 4.855233 14.181165 3.864371 20 C 6.814168 4.638021 4.972086 13.521378 3.842375 21 C 6.045372 2.199915 1.323248 12.291866 3.533634 22 C 2.313953 6.501233 7.981586 7.766928 4.790917 23 C 7.380047 5.253985 5.111404 14.447250 4.328620 24 C 2.457777 6.734995 8.664425 5.389478 5.513619 25 C 6.438984 1.321936 1.355270 11.795017 4.084955 26 C 3.735789 7.970161 9.815340 4.831763 6.816749 27 C 2.840063 6.456653 8.560183 4.832805 5.542948 28 C 4.873357 8.815535 10.740617 3.509202 7.909239 29 C 4.222724 7.469149 9.602524 3.510193 6.836715 30 C 5.068971 8.593188 10.644559 2.595227 7.918915 31 C 6.470230 9.723455 11.790487 1.159907 9.240193 32 H 3.327751 4.961737 5.978075 10.939362 2.141033 33 H 2.958326 2.719623 4.199316 9.358158 2.164171 34 H 3.984513 3.304807 3.917195 10.987770 2.197616 35 H 2.806584 5.333249 7.109609 9.343471 2.828950 36 H 4.067797 5.511725 6.830658 11.088581 2.770946 37 H 3.275200 6.411646 7.883516 10.193925 3.500335 38 H 3.767292 1.994498 4.084689 9.645661 1.934833 39 H 5.244915 3.546450 4.833553 11.460785 2.712247 40 H 7.577532 5.918627 5.380255 15.024190 4.726070 41 H 7.553709 5.223300 5.576203 13.927942 4.711130 42 H 6.370335 3.227705 2.152409 12.887552 3.924253 43 H 3.356420 7.349184 8.728613 7.731824 5.807141 44 H 7.161170 2.101088 2.150114 11.994405 4.924052 45 H 4.090998 8.427709 10.126048 5.633783 7.124798 46 H 2.470217 5.641846 7.812101 5.650901 4.739353 47 H 5.836341 9.796682 11.662184 3.491276 8.897581 48 H 4.855118 7.553157 9.741123 3.492709 7.149259 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076884 0.000000 15 C 1.507426 2.898758 3.870193 2.494989 0.000000 16 C 3.168586 3.087744 1.393788 3.843055 4.491976 17 C 3.564831 3.640089 1.394835 3.625711 4.911126 18 C 3.672512 4.406986 5.888883 4.292907 2.217589 19 C 4.448662 4.387795 2.448884 4.865563 5.831366 20 C 4.742553 4.799641 2.438428 4.687725 6.166938 21 C 4.829137 2.528576 3.455739 6.032721 5.411972 22 C 3.915522 4.547907 6.180643 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195442 6.528467 24 C 4.940210 5.517396 7.019200 5.351647 3.585572 25 C 5.612374 3.474717 4.082216 6.531040 6.171325 26 C 6.159807 6.697147 8.324846 6.588080 4.722603 27 C 5.223602 5.702564 7.005813 5.439277 4.124994 28 C 7.353195 7.809812 9.421983 7.673046 5.972285 29 C 6.584906 6.972322 8.273937 6.707028 5.509738 30 C 7.536855 7.930545 9.400822 7.725760 6.302170 31 C 8.917545 9.253865 10.702387 9.039707 7.719358 32 H 1.093467 2.822015 2.633797 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182340 2.623364 34 H 2.745627 1.089025 2.864093 4.224501 3.068270 35 H 2.166967 4.188980 3.543372 1.090504 2.754196 36 H 2.171127 4.245854 2.706114 1.092574 3.447286 37 H 2.163814 4.705963 4.019070 1.092491 2.726413 38 H 3.224086 2.423407 2.714985 3.778773 3.754274 39 H 3.750663 3.881724 2.129997 3.627314 4.936289 40 H 5.162444 5.067572 3.424270 5.647764 6.474512 41 H 5.623027 5.708147 3.422477 5.388871 7.022416 42 H 4.986627 2.864442 3.751569 6.271673 5.565999 43 H 4.950510 5.418667 7.180145 5.814025 3.496090 44 H 6.467814 4.457814 4.880301 7.254508 7.021395 45 H 6.338991 6.915989 8.606234 6.862061 4.846495 46 H 4.579265 5.054923 6.143985 4.723207 3.723810 47 H 8.289085 8.736040 10.413646 8.629514 6.866355 48 H 7.051652 7.371536 8.509386 7.060935 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629263 6.795508 0.000000 19 C 1.383825 2.782930 7.990978 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507444 4.150107 6.834404 4.228029 4.783189 22 C 6.653996 7.279241 1.367493 8.009157 8.549081 23 C 2.365001 2.384212 8.634194 1.386009 1.384998 24 C 7.898641 7.768200 1.475717 9.252284 9.141081 25 C 4.679815 4.176681 7.309271 5.291829 4.839177 26 C 9.122459 9.132786 2.510165 10.487826 10.500064 27 C 8.070592 7.526646 2.483628 9.377311 8.904944 28 C 10.311133 10.121029 3.780564 11.669264 11.501247 29 C 9.389002 8.691881 3.763270 10.677546 10.058588 30 C 10.432053 9.925704 4.269778 11.757018 11.303126 31 C 11.779591 11.144962 5.705075 13.089567 12.511955 32 H 2.752653 3.847549 4.310250 3.981533 4.817584 33 H 4.137888 4.472831 3.614630 5.461306 5.724952 34 H 2.924118 4.162136 4.691597 4.203937 5.160129 35 H 4.569053 3.833380 4.108210 5.591160 4.990695 36 H 3.382792 3.002425 5.356045 4.169211 3.852653 37 H 4.562510 4.628521 4.322230 5.530344 5.582849 38 H 3.997699 2.875663 4.910837 5.046252 4.189734 39 H 3.350407 1.082991 6.585575 3.865882 2.145747 40 H 2.151637 3.865306 8.646203 1.082430 3.409725 41 H 3.839015 2.163343 8.900938 3.399592 1.083107 42 H 3.408138 4.635716 7.084843 4.055890 5.149378 43 H 7.571053 8.316339 2.212137 8.915908 9.573276 44 H 5.564356 4.715870 8.036221 6.059609 5.269558 45 H 9.261025 9.534273 2.740455 10.626906 10.874319 46 H 7.292857 6.555282 2.672249 8.557468 7.925276 47 H 11.250951 11.156308 4.655166 12.616713 12.534233 48 H 9.713965 8.762332 4.630497 10.948704 10.096787 21 22 23 24 25 21 C 0.000000 22 C 6.883720 0.000000 23 C 4.793962 8.842641 0.000000 24 C 7.836993 2.538236 9.782026 0.000000 25 C 2.090758 7.714240 5.337653 8.011844 0.000000 26 C 8.962265 3.032470 11.089393 1.400410 9.214466 27 C 7.904910 3.763396 9.719278 1.400180 7.717840 28 C 9.991662 4.412566 12.187474 2.421604 10.032186 29 C 9.051725 4.946523 10.949360 2.421763 8.671814 30 C 10.033016 5.208667 12.125532 2.794252 9.787154 31 C 11.264457 6.620030 13.397112 4.229572 10.866962 32 H 4.832380 4.221652 4.844502 5.693783 5.970310 33 H 3.239841 3.839521 6.111256 4.610172 3.884119 34 H 2.644988 4.512861 5.148842 5.949148 4.135966 35 H 6.342212 4.879195 5.738576 4.915880 6.512683 36 H 6.020548 5.792046 4.339999 6.411925 6.495223 37 H 6.910529 4.657973 5.956811 5.393521 7.551827 38 H 3.706184 5.655044 5.089523 5.584811 3.186863 39 H 4.601297 7.259722 3.369525 7.387644 4.190717 40 H 4.716416 8.514405 2.161245 9.971994 6.020288 41 H 5.589462 9.419017 2.144021 9.810766 5.315646 42 H 1.080335 6.930170 4.875624 8.206772 3.150129 43 H 7.622451 1.079864 9.812716 2.942944 8.518548 44 H 3.134926 8.552243 5.900733 8.602988 1.080376 45 H 9.178691 2.745577 11.343463 2.162023 9.655669 46 H 7.215398 4.024588 8.804381 2.146265 6.909462 47 H 10.891939 5.076197 13.183341 3.404404 10.994699 48 H 9.318958 5.884798 11.090353 3.404817 8.700917 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147607 8.073923 7.526058 8.390383 33 H 5.750925 4.818848 6.824299 6.056771 6.956231 34 H 7.015447 6.353474 8.222007 7.663093 8.508105 35 H 6.210134 4.757904 7.160876 5.938338 7.045172 36 H 7.669182 6.419467 8.737454 7.657828 8.733856 37 H 6.493482 5.652892 7.607461 6.899534 7.785934 38 H 6.944167 5.172113 7.784640 6.247525 7.483238 39 H 8.780642 6.968205 9.661169 8.040814 9.333611 40 H 11.149572 10.204550 12.379730 11.532021 12.556125 41 H 11.192485 9.447360 12.120983 10.522445 11.817579 42 H 9.263766 8.440892 10.375519 9.645479 10.549706 43 H 2.930443 4.299418 4.259050 5.300303 5.283874 44 H 9.809226 8.158541 10.519604 8.993292 10.147719 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270268 3.313868 0.000000 34 H 9.872213 2.594737 1.778499 0.000000 35 H 8.294504 3.058489 4.278988 4.728828 0.000000 36 H 10.021360 2.493457 4.742655 4.532182 1.775994 37 H 9.104857 2.475120 4.897101 4.856674 1.774472 38 H 8.649781 4.034889 2.569635 3.478565 3.478446 39 H 10.483945 4.302117 4.508537 4.618766 3.515526 40 H 13.915363 4.512835 6.141365 4.679016 6.467897 41 H 12.962897 5.792903 6.572438 6.160338 5.545464 42 H 11.829488 4.755439 3.633480 2.541234 6.740794 43 H 6.623981 5.157247 4.670319 5.287208 5.937304 44 H 11.132235 6.907457 4.774193 5.187607 7.119975 45 H 4.583850 6.829566 6.007287 7.069203 6.643108 46 H 4.598122 5.586614 4.273232 5.818334 3.954945 47 H 2.675286 8.948474 7.739574 9.080480 8.161402 48 H 2.675750 8.057723 6.507059 8.166168 6.183156 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977592 4.813992 0.000000 39 H 3.143476 4.684465 2.397745 0.000000 40 H 4.979118 6.186066 6.023272 4.948233 0.000000 41 H 4.515225 6.282291 4.737424 2.494678 4.297680 42 H 6.246802 7.042574 4.523111 5.257991 4.312450 43 H 6.830867 5.624810 6.643489 8.317689 9.353772 44 H 7.182733 8.308134 3.710947 4.566076 6.818833 45 H 7.950126 6.656923 7.497070 9.292686 11.200935 46 H 5.626296 5.096645 4.213170 5.940933 9.436972 47 H 9.706065 8.494125 8.831147 10.722192 13.289970 48 H 7.927323 7.346531 6.302329 8.005895 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046183 0.000000 43 H 10.462230 7.600909 0.000000 44 H 5.546834 4.165933 9.359520 0.000000 45 H 11.636219 9.358186 2.296361 10.332092 0.000000 46 H 8.423844 7.820563 4.765320 7.320288 4.294493 47 H 13.174193 11.229237 4.716388 11.492254 2.455402 48 H 10.457886 10.006402 6.316241 8.899147 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689814430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268533272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000395 -0.000003062 -0.000002211 2 9 0.000000322 -0.000002089 -0.000000289 3 9 -0.000000391 0.000001771 0.000000273 4 8 -0.000000328 0.000001634 0.000000671 5 7 -0.000000238 -0.000000575 0.000002750 6 7 -0.000000011 -0.000000564 -0.000001233 7 7 -0.000000083 0.000000254 0.000003392 8 7 0.000000460 -0.000000792 0.000005122 9 7 -0.000000552 0.000001760 -0.000000254 10 6 -0.000000032 -0.000000072 0.000000234 11 6 0.000000035 -0.000000197 -0.000001787 12 6 0.000000282 -0.000001223 0.000001168 13 6 -0.000000112 0.000000696 0.000000065 14 6 -0.000000234 0.000001097 -0.000002814 15 6 0.000000245 -0.000001177 -0.000001625 16 6 0.000000342 -0.000000518 0.000000006 17 6 -0.000000256 0.000002228 0.000000545 18 6 0.000000252 -0.000001138 -0.000001474 19 6 -0.000000284 -0.000000156 -0.000000268 20 6 -0.000000458 0.000002515 0.000000521 21 6 0.000000434 -0.000001567 0.000003936 22 6 0.000000549 -0.000003058 -0.000002001 23 6 0.000000002 0.000001416 0.000000358 24 6 0.000000157 -0.000000818 -0.000001392 25 6 0.000000104 0.000000480 0.000005173 26 6 0.000000140 -0.000001494 -0.000001940 27 6 -0.000000161 0.000000840 -0.000000580 28 6 -0.000000087 -0.000000932 -0.000001634 29 6 -0.000000161 0.000001404 -0.000000264 30 6 -0.000000156 0.000000622 -0.000000806 31 6 0.000000203 0.000001353 -0.000000726 32 1 0.000000185 -0.000001398 -0.000001921 33 1 0.000000241 -0.000001271 0.000001469 34 1 0.000000316 -0.000002314 0.000000967 35 1 -0.000000378 0.000001964 -0.000002415 36 1 -0.000000350 0.000001549 -0.000002823 37 1 -0.000000125 0.000000624 -0.000004079 38 1 -0.000000158 0.000001678 0.000001707 39 1 -0.000000538 0.000002991 0.000000627 40 1 0.000000227 -0.000001089 -0.000000239 41 1 -0.000000574 0.000003788 0.000000807 42 1 0.000000377 -0.000002548 0.000003388 43 1 0.000000616 -0.000003905 -0.000002071 44 1 -0.000000183 0.000001454 0.000005916 45 1 0.000000391 -0.000002791 -0.000002166 46 1 -0.000000271 0.000001517 -0.000000378 47 1 0.000000261 -0.000001600 -0.000001798 48 1 -0.000000416 0.000002715 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001630 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 0.000000093 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 3.14D-11 DEPred=-2.99D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00318 0.00375 0.00455 0.00591 Eigenvalues --- 0.00785 0.00959 0.01171 0.01432 0.01500 Eigenvalues --- 0.01720 0.01841 0.01940 0.02093 0.02102 Eigenvalues --- 0.02151 0.02161 0.02180 0.02194 0.02203 Eigenvalues --- 0.02211 0.02216 0.02220 0.02228 0.02251 Eigenvalues --- 0.02259 0.02277 0.02288 0.02317 0.02467 Eigenvalues --- 0.02514 0.02575 0.02760 0.03343 0.03891 Eigenvalues --- 0.04920 0.05134 0.05346 0.05562 0.05616 Eigenvalues --- 0.05690 0.05913 0.06510 0.06517 0.06814 Eigenvalues --- 0.07652 0.08245 0.08317 0.09323 0.12423 Eigenvalues --- 0.14686 0.15182 0.15603 0.15939 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16043 0.16077 0.16166 0.16321 0.17100 Eigenvalues --- 0.17414 0.19335 0.19956 0.21971 0.22164 Eigenvalues --- 0.22773 0.22954 0.23332 0.23932 0.24006 Eigenvalues --- 0.24177 0.24749 0.24835 0.24986 0.25177 Eigenvalues --- 0.25356 0.25550 0.25868 0.26496 0.27306 Eigenvalues --- 0.28210 0.28878 0.29471 0.30507 0.31756 Eigenvalues --- 0.32447 0.32857 0.33303 0.34511 0.34543 Eigenvalues --- 0.34569 0.34681 0.34755 0.34860 0.35070 Eigenvalues --- 0.35457 0.35488 0.35546 0.35576 0.35654 Eigenvalues --- 0.35719 0.35729 0.35996 0.36063 0.36240 Eigenvalues --- 0.36323 0.40206 0.41542 0.42018 0.42672 Eigenvalues --- 0.43107 0.43453 0.44517 0.45766 0.46297 Eigenvalues --- 0.46668 0.46845 0.47369 0.47707 0.47818 Eigenvalues --- 0.48049 0.49055 0.49724 0.50197 0.51895 Eigenvalues --- 0.52662 0.53739 0.54806 0.56280 0.60923 Eigenvalues --- 0.64876 0.65725 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.55934255D-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= 1.92773935D-03 Quartic linear search produced a step of -0.74714. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 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-0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000024 0.000004 NO Predicted change in Energy=-3.459407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705518 2.595691 2 9 0 -3.549866 -0.990151 1.769162 3 9 0 -6.992500 -0.954790 -1.395909 4 8 0 -0.814895 0.233613 -1.268200 5 7 0 -2.115231 2.018408 0.699905 6 7 0 1.554682 -1.054355 0.250365 7 7 0 -1.846380 2.725121 -0.422541 8 7 0 -3.654820 3.571697 0.625259 9 7 0 8.629489 0.996578 -1.668697 10 6 0 -1.513366 -0.223573 -0.136418 11 6 0 -0.879279 -1.582870 0.286750 12 6 0 -1.363362 0.816527 1.001561 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818248 -2.562403 -0.889774 15 6 0 0.488381 -1.411228 0.896981 16 6 0 -3.943182 -0.800844 0.488940 17 6 0 -3.470800 -0.251712 -1.767522 18 6 0 2.657454 -0.985960 1.075781 19 6 0 -5.286569 -0.982337 0.210829 20 6 0 -4.810215 -0.423490 -2.099747 21 6 0 -3.199290 2.529230 1.301085 22 6 0 2.415496 -1.303174 2.383782 23 6 0 -5.696054 -0.785867 -1.098652 24 6 0 3.952195 -0.574301 0.499655 25 6 0 -2.796612 3.644128 -0.421158 26 6 0 5.150547 -0.725500 1.208343 27 6 0 3.987695 -0.017266 -0.784462 28 6 0 6.355416 -0.321155 0.656529 29 6 0 5.187298 0.388570 -1.347596 30 6 0 6.376834 0.239164 -0.626067 31 6 0 7.622643 0.657810 -1.202992 32 1 0 -1.531809 -1.999882 1.058744 33 1 0 -0.308660 1.079697 1.102052 34 1 0 -1.729330 0.428587 1.951059 35 1 0 -0.158115 -2.178124 -1.668075 36 1 0 -1.813809 -2.713994 -1.313564 37 1 0 -0.436517 -3.528273 -0.550783 38 1 0 -1.009719 1.181084 -1.368026 39 1 0 -2.757249 0.025058 -2.533754 40 1 0 -5.983812 -1.264706 0.989144 41 1 0 -5.164368 -0.280475 -3.113277 42 1 0 -3.607955 2.119677 2.213436 43 1 0 3.100206 -1.310069 3.218786 44 1 0 -2.865132 4.390465 -1.199295 45 1 0 5.151560 -1.173591 2.195745 46 1 0 3.060963 0.095203 -1.334445 47 1 0 7.278862 -0.442940 1.210992 48 1 0 5.206615 0.821579 -2.341247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601451 4.266525 6.292171 0.000000 5 N 5.072905 3.500416 6.084414 2.958007 0.000000 6 N 2.560173 5.326094 8.704853 3.095125 4.807517 7 N 5.961439 4.637745 6.400917 2.826078 1.353370 8 N 7.157592 4.704252 5.976145 4.774220 2.188291 9 N 9.348761 12.810255 15.745755 9.483612 11.050041 10 C 3.851409 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111414 6.371601 2.391991 3.829814 12 C 3.662636 2.938383 6.369664 2.406745 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123549 6.400155 2.821511 5.019270 15 C 1.745436 4.152763 7.837682 3.015301 4.310456 16 C 5.233186 1.352592 3.588132 3.734143 3.366614 17 C 6.249750 3.613817 3.610372 2.745668 3.616518 18 C 2.534640 6.245928 9.961518 4.363348 5.652081 19 C 6.540927 2.333366 2.343623 4.864353 4.393296 20 C 7.397922 4.108289 2.353728 4.133502 4.589538 21 C 5.940795 3.567638 5.813830 4.190039 1.340725 22 C 1.715843 6.005105 10.144843 5.112154 5.864796 23 C 7.495836 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620073 11.114149 5.148124 6.601204 25 C 7.097657 5.180872 6.301243 4.034389 2.089026 26 C 4.706722 8.722486 12.421285 6.529905 7.783256 27 C 4.968616 8.017626 11.037096 4.833405 6.602500 28 C 6.080643 9.990001 13.519648 7.444845 8.787906 29 C 6.287032 9.378331 12.253752 6.004718 7.757291 30 C 6.760105 10.285315 13.444601 7.220341 8.777190 31 C 8.191297 11.677946 14.705105 8.448446 10.014910 32 H 2.775943 2.365757 6.077557 3.304109 4.076248 33 H 3.336550 3.903168 7.419748 2.567144 2.075234 34 H 3.342414 2.315223 6.388810 3.352288 2.059571 35 H 4.387237 4.972912 6.948341 2.531351 5.200818 36 H 4.788421 3.935572 5.469957 3.112599 5.151751 37 H 3.828420 4.638658 7.093516 3.848329 5.928571 38 H 5.213347 4.583509 6.352669 0.972432 2.489900 39 H 6.456332 4.491545 4.493568 2.327630 3.852555 40 H 6.947510 2.570584 2.608060 5.835946 5.082166 41 H 8.350636 5.191191 2.597329 4.752527 5.396522 42 H 5.819455 3.141939 5.825364 4.845638 2.128205 43 H 2.452851 6.813752 11.103349 6.151749 6.680142 44 H 8.044365 6.183173 6.756151 4.635477 3.129852 45 H 4.440705 8.713807 12.665940 7.041144 8.076672 46 H 4.896770 7.383321 10.108332 3.878894 5.884749 47 H 6.781882 10.856903 14.516532 8.491939 9.724630 48 H 7.107954 9.841432 12.363962 6.144568 8.018131 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977093 2.255001 0.000000 9 N 7.611965 10.690397 12.759221 0.000000 10 C 3.201987 2.981202 4.423805 10.330254 0.000000 11 C 2.490947 4.471819 5.864110 10.044599 1.558469 12 C 3.546756 2.429837 3.603241 10.345035 1.548969 13 C 4.651253 3.361889 4.202525 11.777023 1.536031 14 C 3.033962 5.406781 6.925941 10.125848 2.553598 15 C 1.297101 4.929669 6.486100 8.868927 2.546650 16 C 5.508875 4.202357 4.384159 12.882475 2.574553 17 C 5.474631 3.648184 4.514169 12.164908 2.548105 18 C 1.379164 6.025082 7.798718 6.864970 4.409807 19 C 6.841744 5.097186 4.855264 14.181163 3.864371 20 C 6.814172 4.638005 4.972134 13.521392 3.842375 21 C 6.045358 2.199915 1.323249 12.291812 3.533650 22 C 2.313953 6.501246 7.981573 7.766927 4.790919 23 C 7.380048 5.253966 5.111445 14.447257 4.328620 24 C 2.457777 6.734992 8.664397 5.389479 5.513616 25 C 6.438979 1.321936 1.355270 11.794984 4.084961 26 C 3.735788 7.970167 9.815314 4.831764 6.816748 27 C 2.840065 6.456633 8.560141 4.832805 5.542941 28 C 4.873356 8.815535 10.740583 3.509202 7.909237 29 C 4.222726 7.469126 9.602475 3.510193 6.836708 30 C 5.068971 8.593175 10.644514 2.595228 7.918910 31 C 6.470232 9.723439 11.790437 1.159907 9.240188 32 H 3.327751 4.961735 5.978092 10.939363 2.141034 33 H 2.958309 2.719630 4.199308 9.358123 2.164171 34 H 3.984497 3.304806 3.917193 10.987737 2.197615 35 H 2.806590 5.333237 7.109626 9.343485 2.828949 36 H 4.067801 5.511711 6.830686 11.088594 2.770945 37 H 3.275207 6.411638 7.883535 10.193942 3.500334 38 H 3.767298 1.994491 4.084700 9.645661 1.934833 39 H 5.244922 3.546441 4.833596 11.460801 2.712247 40 H 7.577529 5.918608 5.380280 15.024183 4.726070 41 H 7.553715 5.223286 5.576255 13.927963 4.711130 42 H 6.370317 3.227705 2.152409 12.887487 3.924275 43 H 3.356420 7.349200 8.728597 7.731822 5.807144 44 H 7.161169 2.101089 2.150113 11.994378 4.924056 45 H 4.090995 8.427724 10.126031 5.633784 7.124798 46 H 2.470220 5.641813 7.812054 5.650901 4.739343 47 H 5.836340 9.796688 11.662153 3.491277 8.897579 48 H 4.855121 7.553122 9.741065 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168588 3.087741 1.393788 3.843066 4.491973 17 C 3.564828 3.640089 1.394835 3.625710 4.911127 18 C 3.672512 4.406975 5.888882 4.292910 2.217589 19 C 4.448664 4.387792 2.448884 4.865576 5.831363 20 C 4.742551 4.799641 2.438428 4.687727 6.166938 21 C 4.829150 2.528577 3.455769 6.032740 5.411971 22 C 3.915522 4.547904 6.180642 4.770632 2.436396 23 C 5.075025 5.074523 2.792690 5.195450 6.528465 24 C 4.940211 5.517378 7.019199 5.351653 3.585572 25 C 5.612379 3.474718 4.082223 6.531045 6.171328 26 C 6.159807 6.697135 8.324845 6.588082 4.722602 27 C 5.223604 5.702534 7.005812 5.439292 4.124995 28 C 7.353195 7.809796 9.421983 7.673051 5.972285 29 C 6.584908 6.972291 8.273936 6.707043 5.509739 30 C 7.536857 7.930520 9.400821 7.725770 6.302171 31 C 8.917547 9.253838 10.702387 9.039719 7.719359 32 H 1.093467 2.822021 2.633793 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182337 2.623363 34 H 2.745628 1.089025 2.864090 4.224503 3.068264 35 H 2.166967 4.188975 3.543379 1.090504 2.754197 36 H 2.171127 4.245855 2.706120 1.092575 3.447286 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423408 2.714981 3.778767 3.754283 39 H 3.750659 3.881726 2.129997 3.627306 4.936291 40 H 5.162446 5.067568 3.424270 5.647779 6.474507 41 H 5.623024 5.708148 3.422477 5.388870 7.022417 42 H 4.986646 2.864443 3.751610 6.271702 5.565995 43 H 4.950511 5.418666 7.180143 5.814025 3.496090 44 H 6.467818 4.457815 4.880304 7.254510 7.021401 45 H 6.338989 6.915985 8.606233 6.862057 4.846493 46 H 4.579269 5.054887 6.143983 4.723228 3.723812 47 H 8.289085 8.736026 10.413645 8.629515 6.866355 48 H 7.051655 7.371499 8.509385 7.060955 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507470 4.150145 6.834381 4.228060 4.783231 22 C 6.653988 7.279243 1.367493 8.009148 8.549081 23 C 2.365001 2.384211 8.634193 1.386008 1.384998 24 C 7.898635 7.768206 1.475717 9.252279 9.141087 25 C 4.679816 4.176696 7.309266 5.291831 4.839191 26 C 9.122452 9.132791 2.510165 10.487821 10.500069 27 C 8.070586 7.526654 2.483628 9.377309 8.904954 28 C 10.311126 10.121036 3.780564 11.669260 11.501255 29 C 9.388996 8.691891 3.763270 10.677545 10.058601 30 C 10.432047 9.925713 4.269778 11.757016 11.303137 31 C 11.779584 11.144972 5.705075 13.089565 12.511967 32 H 2.752652 3.847541 4.310249 3.981530 4.817575 33 H 4.137885 4.472833 3.614617 5.461303 5.724953 34 H 2.924113 4.162135 4.691581 4.203933 5.160128 35 H 4.569064 3.833385 4.108215 5.591174 4.990703 36 H 3.382809 3.002421 5.356049 4.169229 3.852654 37 H 4.562520 4.628518 4.322235 5.530356 5.582849 38 H 3.997695 2.875660 4.910848 5.046248 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839015 2.163343 8.900944 3.399592 1.083106 42 H 3.408182 4.635765 7.084813 4.055942 5.149434 43 H 7.571043 8.316340 2.212137 8.915896 9.573274 44 H 5.564353 4.715880 8.036222 6.059605 5.269566 45 H 9.261018 9.534277 2.740454 10.626899 10.874321 46 H 7.292851 6.555291 2.672250 8.557467 7.925287 47 H 11.250944 11.156315 4.655166 12.616708 12.534240 48 H 9.713959 8.762343 4.630497 10.948704 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.794000 8.842635 0.000000 24 C 7.836960 2.538235 9.782028 0.000000 25 C 2.090758 7.714244 5.337661 8.011831 0.000000 26 C 8.962235 3.032470 11.089393 1.400410 9.214459 27 C 7.904866 3.763395 9.719282 1.400180 7.717811 28 C 9.991625 4.412566 12.187476 2.421603 10.032173 29 C 9.051674 4.946521 10.949367 2.421763 8.671780 30 C 10.032969 5.208666 12.125537 2.794252 9.787128 31 C 11.264406 6.620029 13.397118 4.229573 10.866932 32 H 4.832399 4.221651 4.844495 5.693783 5.970317 33 H 3.239831 3.839522 6.111255 4.610150 3.884119 34 H 2.644986 4.512852 5.148838 5.949125 4.135965 35 H 6.342227 4.879197 5.738588 4.915888 6.512687 36 H 6.020577 5.792046 4.340010 6.411930 6.495229 37 H 6.910548 4.657973 5.956818 5.393530 7.551833 38 H 3.706194 5.655060 5.089518 5.584819 3.186868 39 H 4.601333 7.259728 3.369525 7.387654 4.190737 40 H 4.716441 8.514392 2.161245 9.971986 6.020286 41 H 5.589505 9.419018 2.144021 9.810776 5.315664 42 H 1.080335 6.930143 4.875681 8.206731 3.150129 43 H 7.622431 1.079864 9.812709 2.942944 8.518552 44 H 3.134926 8.552252 5.900734 8.602982 1.080376 45 H 9.178670 2.745578 11.343461 2.162023 9.655673 46 H 7.215350 4.024587 8.804387 2.146265 6.909424 47 H 10.891905 5.076197 13.183342 3.404404 10.994690 48 H 9.318900 5.884797 11.090362 3.404816 8.700872 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804433 6.147609 8.073922 7.526060 8.390384 33 H 5.750911 4.818810 6.824280 6.056731 6.956200 34 H 7.015430 6.353443 8.221986 7.663059 8.508076 35 H 6.210136 4.757921 7.160881 5.938356 7.045184 36 H 7.669183 6.419480 8.737459 7.657843 8.733866 37 H 6.493485 5.652912 7.607468 6.899555 7.785949 38 H 6.944179 5.172111 7.784649 6.247521 7.483240 39 H 8.780653 6.968219 9.661182 8.040829 9.333626 40 H 11.149563 10.204545 12.379721 11.532016 12.556118 41 H 11.192494 9.447375 12.120995 10.522464 11.817596 42 H 9.263725 8.440841 10.375470 9.645421 10.549650 43 H 2.930444 4.299415 4.259050 5.300300 5.283872 44 H 9.809227 8.158518 10.519599 8.993264 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270234 3.313876 0.000000 34 H 9.872182 2.594745 1.778499 0.000000 35 H 8.294517 3.058488 4.278980 4.728826 0.000000 36 H 10.021372 2.493457 4.742653 4.532187 1.775994 37 H 9.104873 2.475120 4.897100 4.856678 1.774472 38 H 8.649782 4.034890 2.569640 3.478565 3.478439 39 H 10.483961 4.302108 4.508540 4.618766 3.515524 40 H 13.915356 4.512833 6.141362 4.679010 6.467913 41 H 12.962916 5.792893 6.572440 6.160337 5.545471 42 H 11.829427 4.755466 3.633466 2.541231 6.740817 43 H 6.623979 5.157246 4.670323 5.287200 5.937305 44 H 11.132212 6.907462 4.774195 5.187606 7.119976 45 H 4.583851 6.829564 6.007284 7.069193 6.643104 46 H 4.598122 5.586617 4.273184 5.818297 3.954970 47 H 2.675286 8.948473 7.739560 9.080462 8.161404 48 H 2.675750 8.057726 6.507011 8.166130 6.183179 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143461 4.684456 2.397744 0.000000 40 H 4.979140 6.186081 6.023266 4.948233 0.000000 41 H 4.515221 6.282287 4.737421 2.494678 4.297680 42 H 6.246844 7.042603 4.523124 5.258035 4.312497 43 H 6.830867 5.624810 6.643506 8.317695 9.353756 44 H 7.182735 8.308137 3.710951 4.566092 6.818826 45 H 7.950122 6.656917 7.497087 9.292694 11.200924 46 H 5.626315 5.096672 4.213160 5.940947 9.436968 47 H 9.706067 8.494128 8.831159 10.722204 13.289960 48 H 7.927342 7.346558 6.302318 8.005912 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046240 0.000000 43 H 10.462231 7.600876 0.000000 44 H 5.546845 4.165933 9.359530 0.000000 45 H 11.636225 9.358152 2.296365 10.332103 0.000000 46 H 8.423861 7.820512 4.765317 7.320255 4.294493 47 H 13.174205 11.229189 4.716388 11.492254 2.455403 48 H 10.457908 10.006340 6.316237 8.899107 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687622546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266342070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000003135 -0.000002093 2 9 0.000000331 -0.000002050 -0.000000384 3 9 -0.000000236 0.000001784 0.000000336 4 8 -0.000000225 0.000001516 0.000000606 5 7 0.000000324 -0.000000676 0.000003029 6 7 0.000000109 -0.000000405 -0.000001474 7 7 -0.000000037 0.000000559 0.000003572 8 7 0.000000265 -0.000000761 0.000005129 9 7 -0.000000298 0.000001849 -0.000000339 10 6 -0.000000035 0.000000106 0.000000088 11 6 0.000000012 -0.000000319 -0.000001663 12 6 0.000000126 -0.000001292 0.000001324 13 6 -0.000000062 0.000000607 0.000000080 14 6 -0.000000223 0.000001061 -0.000002827 15 6 0.000000126 -0.000001118 -0.000001610 16 6 0.000000031 -0.000000603 -0.000000011 17 6 -0.000000312 0.000002157 0.000000493 18 6 0.000000162 -0.000001334 -0.000001574 19 6 0.000000065 -0.000000148 0.000000000 20 6 -0.000000424 0.000002550 0.000000537 21 6 0.000000106 -0.000001513 0.000003757 22 6 0.000000461 -0.000002970 -0.000001950 23 6 -0.000000288 0.000001416 0.000000143 24 6 0.000000093 -0.000000714 -0.000001347 25 6 0.000000004 0.000000452 0.000005008 26 6 0.000000207 -0.000001565 -0.000001753 27 6 -0.000000136 0.000000797 -0.000000689 28 6 0.000000111 -0.000000905 -0.000001506 29 6 -0.000000232 0.000001464 -0.000000408 30 6 -0.000000087 0.000000638 -0.000000844 31 6 -0.000000230 0.000001217 -0.000000561 32 1 0.000000191 -0.000001283 -0.000001961 33 1 0.000000258 -0.000001344 0.000001400 34 1 0.000000419 -0.000002306 0.000000995 35 1 -0.000000356 0.000001969 -0.000002460 36 1 -0.000000301 0.000001573 -0.000002794 37 1 -0.000000162 0.000000640 -0.000004029 38 1 -0.000000227 0.000001617 0.000001743 39 1 -0.000000495 0.000003014 0.000000650 40 1 0.000000157 -0.000001081 -0.000000260 41 1 -0.000000584 0.000003778 0.000000769 42 1 0.000000510 -0.000002584 0.000003363 43 1 0.000000591 -0.000003931 -0.000002056 44 1 -0.000000149 0.000001436 0.000005911 45 1 0.000000399 -0.000002736 -0.000002265 46 1 -0.000000247 0.000001491 -0.000000369 47 1 0.000000230 -0.000001587 -0.000001802 48 1 -0.000000427 0.000002669 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001624 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 0.000000056 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= -5.96D-11 DEPred=-3.46D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00314 0.00359 0.00419 0.00596 Eigenvalues --- 0.00784 0.00954 0.01186 0.01433 0.01504 Eigenvalues --- 0.01730 0.01855 0.01939 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02187 0.02194 0.02207 Eigenvalues --- 0.02213 0.02216 0.02223 0.02229 0.02251 Eigenvalues --- 0.02264 0.02276 0.02288 0.02326 0.02477 Eigenvalues --- 0.02513 0.02629 0.02761 0.03302 0.03887 Eigenvalues --- 0.04924 0.05126 0.05346 0.05580 0.05616 Eigenvalues --- 0.05689 0.05915 0.06500 0.06511 0.06856 Eigenvalues --- 0.07652 0.08278 0.08364 0.09315 0.12423 Eigenvalues --- 0.14566 0.15226 0.15710 0.15939 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16030 0.16079 0.16164 0.16313 0.17100 Eigenvalues --- 0.17582 0.19328 0.19974 0.21949 0.22180 Eigenvalues --- 0.22751 0.22939 0.23348 0.23925 0.24004 Eigenvalues --- 0.24186 0.24755 0.24848 0.24974 0.25094 Eigenvalues --- 0.25316 0.25599 0.25878 0.26521 0.27322 Eigenvalues --- 0.28165 0.28944 0.29503 0.30532 0.31791 Eigenvalues --- 0.32398 0.32848 0.33533 0.34512 0.34548 Eigenvalues --- 0.34565 0.34682 0.34799 0.34867 0.35057 Eigenvalues --- 0.35463 0.35488 0.35547 0.35582 0.35654 Eigenvalues --- 0.35711 0.35731 0.35998 0.36062 0.36241 Eigenvalues --- 0.36379 0.40228 0.41511 0.42020 0.42677 Eigenvalues --- 0.42992 0.43452 0.44363 0.45705 0.46368 Eigenvalues --- 0.46686 0.46841 0.47377 0.47718 0.47828 Eigenvalues --- 0.48053 0.49068 0.49719 0.50182 0.51927 Eigenvalues --- 0.52660 0.53727 0.54815 0.56328 0.61025 Eigenvalues --- 0.64991 0.65739 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.58534139D-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= 2.05491800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.05701 D12 3.12070 0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97175 0.00000 0.00000 0.00000 0.00000 1.97176 D14 -2.22567 -0.00000 0.00000 0.00000 0.00000 -2.22567 D15 -0.16198 -0.00000 0.00000 0.00000 0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00001 0.00001 -3.02863 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00001 -0.00001 -3.13879 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 0.00001 0.00001 -0.91780 D31 1.25299 0.00000 0.00000 0.00001 0.00001 1.25300 D32 -2.98441 -0.00000 0.00000 0.00001 0.00001 -2.98440 D33 -2.98850 0.00000 0.00000 0.00001 0.00001 -2.98849 D34 -0.81769 0.00000 0.00000 0.00001 0.00001 -0.81768 D35 1.22809 0.00000 0.00000 0.00001 0.00001 1.22810 D36 1.17814 0.00000 0.00000 0.00001 0.00001 1.17815 D37 -2.93424 0.00000 0.00000 0.00001 0.00001 -2.93423 D38 -0.88846 0.00000 0.00000 0.00001 0.00001 -0.88845 D39 1.23164 0.00000 0.00000 0.00001 0.00001 1.23165 D40 -0.85245 0.00000 0.00000 0.00001 0.00001 -0.85244 D41 -2.95949 0.00000 0.00000 0.00001 0.00001 -2.95948 D42 -2.99693 -0.00000 0.00000 0.00001 0.00001 -2.99692 D43 1.20217 -0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 -0.00000 0.00000 0.00001 0.00001 -0.90486 D45 -0.88696 0.00000 0.00000 0.00001 0.00001 -0.88695 D46 -2.97105 0.00000 0.00000 0.00001 0.00001 -2.97104 D47 1.20509 0.00000 0.00000 0.00001 0.00001 1.20510 D48 -3.06857 0.00000 0.00000 0.00001 0.00001 -3.06855 D49 0.06724 0.00000 0.00000 0.00001 0.00001 0.06726 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16918 0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93036 -0.00000 0.00000 -0.00000 -0.00000 1.93036 D64 -1.22093 0.00000 0.00000 0.00000 0.00000 -1.22092 D65 -2.17151 -0.00000 0.00000 -0.00000 -0.00000 -2.17151 D66 0.96039 0.00000 0.00000 0.00000 0.00000 0.96039 D67 -0.10448 -0.00000 0.00000 -0.00000 -0.00000 -0.10448 D68 3.02742 0.00000 0.00000 0.00001 0.00001 3.02743 D69 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 -0.00005 -0.00005 -2.92715 D90 0.21615 -0.00000 0.00000 -0.00004 -0.00004 0.21611 D91 0.22934 -0.00000 0.00000 -0.00005 -0.00005 0.22930 D92 -2.91059 -0.00000 0.00000 -0.00004 -0.00004 -2.91063 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000032 0.000004 NO Predicted change in Energy=-2.183988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761001 -1.705545 2.595677 2 9 0 -3.549862 -0.990123 1.769167 3 9 0 -6.992509 -0.954754 -1.395890 4 8 0 -0.814895 0.233604 -1.268213 5 7 0 -2.115213 2.018400 0.699907 6 7 0 1.554681 -1.054372 0.250356 7 7 0 -1.846383 2.725111 -0.422546 8 7 0 -3.654804 3.571689 0.625284 9 7 0 8.629480 0.996621 -1.668672 10 6 0 -1.513362 -0.223580 -0.136427 11 6 0 -0.879281 -1.582881 0.286734 12 6 0 -1.363342 0.816518 1.001552 13 6 0 -2.998599 -0.432827 -0.467606 14 6 0 -0.818254 -2.562410 -0.889795 15 6 0 0.488378 -1.411249 0.896968 16 6 0 -3.943182 -0.800823 0.488945 17 6 0 -3.470803 -0.251716 -1.767523 18 6 0 2.657450 -0.985977 1.075774 19 6 0 -5.286571 -0.982304 0.210842 20 6 0 -4.810221 -0.423484 -2.099742 21 6 0 -3.199262 2.529224 1.301105 22 6 0 2.415490 -1.303199 2.383773 23 6 0 -5.696060 -0.785842 -1.098640 24 6 0 3.952191 -0.574309 0.499653 25 6 0 -2.796614 3.644117 -0.421148 26 6 0 5.150536 -0.725456 1.208365 27 6 0 3.987698 -0.017314 -0.784481 28 6 0 6.355404 -0.321099 0.656558 29 6 0 5.187301 0.388533 -1.347609 30 6 0 6.376828 0.239180 -0.626056 31 6 0 7.622635 0.657841 -1.202973 32 1 0 -1.531814 -1.999894 1.058726 33 1 0 -0.308638 1.079684 1.102028 34 1 0 -1.729299 0.428578 1.951054 35 1 0 -0.158116 -2.178131 -1.668092 36 1 0 -1.813814 -2.713992 -1.313588 37 1 0 -0.436530 -3.528283 -0.550807 38 1 0 -1.009723 1.181074 -1.368041 39 1 0 -2.757252 0.025039 -2.533761 40 1 0 -5.983815 -1.264658 0.989161 41 1 0 -5.164376 -0.280476 -3.113272 42 1 0 -3.607910 2.119674 2.213464 43 1 0 3.100197 -1.310097 3.218779 44 1 0 -2.865149 4.390451 -1.199287 45 1 0 5.151544 -1.173511 2.195783 46 1 0 3.060972 0.095116 -1.334481 47 1 0 7.278843 -0.442842 1.211040 48 1 0 5.206622 0.821511 -2.341274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072900 3.500392 6.084409 2.958010 0.000000 6 N 2.560173 5.326093 8.704855 3.095129 4.807509 7 N 5.961445 4.637715 6.400892 2.826080 1.353370 8 N 7.157582 4.704212 5.976127 4.774226 2.188291 9 N 9.348761 12.810240 15.745755 9.483606 11.050005 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371602 2.391991 3.829813 12 C 3.662632 2.938375 6.369666 2.406744 1.449420 13 C 5.013791 2.370152 4.133453 2.419435 2.855166 14 C 3.921323 4.123572 6.400165 2.821507 5.019270 15 C 1.745436 4.152765 7.837681 3.015305 4.310453 16 C 5.233180 1.352592 3.588132 3.734143 3.366600 17 C 6.249744 3.613817 3.610372 2.745668 3.616527 18 C 2.534641 6.245921 9.961516 4.363350 5.652067 19 C 6.540920 2.333366 2.343623 4.864352 4.393282 20 C 7.397915 4.108290 2.353728 4.133502 4.589543 21 C 5.940780 3.567605 5.813829 4.190045 1.340725 22 C 1.715843 6.005095 10.144836 5.112157 5.864784 23 C 7.495830 3.587787 1.340772 4.989368 4.890911 24 C 3.982048 7.620063 11.114148 5.148124 6.601184 25 C 7.097658 5.180834 6.301211 4.034393 2.089025 26 C 4.706722 8.722469 12.421282 6.529900 7.783211 27 C 4.968617 8.017623 11.037099 4.833410 6.602504 28 C 6.080643 9.989984 13.519646 7.444838 8.787860 29 C 6.287034 9.378325 12.253755 6.004719 7.757286 30 C 6.760106 10.285303 13.444601 7.220338 8.777161 31 C 8.191298 11.677932 14.705105 8.448441 10.014877 32 H 2.775943 2.365773 6.077553 3.304108 4.076248 33 H 3.336558 3.903166 7.419748 2.567137 2.075235 34 H 3.342396 2.315220 6.388820 3.352287 2.059571 35 H 4.387236 4.972932 6.948357 2.531349 5.200820 36 H 4.788423 3.935602 5.469970 3.112590 5.151751 37 H 3.828422 4.638682 7.093523 3.848327 5.928571 38 H 5.213357 4.583500 6.352657 0.972432 2.489906 39 H 6.456327 4.491545 4.493567 2.327630 3.852572 40 H 6.947504 2.570585 2.608059 5.835946 5.082147 41 H 8.350629 5.191191 2.597330 4.752526 5.396533 42 H 5.819430 3.141911 5.825380 4.845644 2.128205 43 H 2.452850 6.813739 11.103340 6.151752 6.680128 44 H 8.044370 6.183133 6.756106 4.635480 3.129851 45 H 4.440703 8.713788 12.665938 7.041138 8.076614 46 H 4.896773 7.383325 10.108337 3.878906 5.884781 47 H 6.781881 10.856881 14.516530 8.491930 9.724570 48 H 7.107956 9.841430 12.363966 6.144572 8.018141 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690379 12.759187 0.000000 10 C 3.201985 2.981198 4.423804 10.330243 0.000000 11 C 2.490947 4.471818 5.864106 10.044600 1.558469 12 C 3.546743 2.429837 3.603241 10.345000 1.548969 13 C 4.651252 3.361875 4.202518 11.777016 1.536031 14 C 3.033964 5.406777 6.925940 10.125859 2.553598 15 C 1.297101 4.929674 6.486096 8.868928 2.546650 16 C 5.508875 4.202331 4.384131 12.882466 2.574553 17 C 5.474631 3.648178 4.514179 12.164907 2.548105 18 C 1.379164 6.025084 7.798706 6.864970 4.409802 19 C 6.841745 5.097156 4.855232 14.181156 3.864370 20 C 6.814173 4.637993 4.972139 13.521393 3.842375 21 C 6.045346 2.199915 1.323248 12.291769 3.533651 22 C 2.313953 6.501250 7.981559 7.766927 4.790915 23 C 7.380050 5.253942 5.111430 14.447256 4.328620 24 C 2.457777 6.734989 8.664379 5.389479 5.513609 25 C 6.438982 1.321936 1.355270 11.794964 4.084958 26 C 3.735792 7.970141 9.815267 4.831764 6.816736 27 C 2.840061 6.456654 8.560153 4.832805 5.542940 28 C 4.873359 8.815507 10.740533 3.509202 7.909224 29 C 4.222723 7.469139 9.602479 3.510193 6.836704 30 C 5.068972 8.593164 10.644488 2.595227 7.918901 31 C 6.470232 9.723424 11.790406 1.159907 9.240177 32 H 3.327751 4.961733 5.978085 10.939365 2.141034 33 H 2.958294 2.719634 4.199309 9.358079 2.164170 34 H 3.984475 3.304806 3.917191 10.987692 2.197616 35 H 2.806591 5.333236 7.109630 9.343495 2.828950 36 H 4.067803 5.511701 6.830685 11.088604 2.770944 37 H 3.275213 6.411635 7.883532 10.193965 3.500335 38 H 3.767306 1.994495 4.084708 9.645654 1.934832 39 H 5.244921 3.546449 4.833621 11.460803 2.712246 40 H 7.577531 5.918574 5.380236 15.024175 4.726070 41 H 7.553716 5.223279 5.576270 13.927968 4.711129 42 H 6.370299 3.227705 2.152409 12.887433 3.924278 43 H 3.356420 7.349204 8.728580 7.731824 5.807139 44 H 7.161177 2.101088 2.150113 11.994369 4.924051 45 H 4.091003 8.427685 10.125965 5.633784 7.124784 46 H 2.470211 5.641863 7.812099 5.650901 4.739349 47 H 5.836345 9.796646 11.662085 3.491277 8.897563 48 H 4.855116 7.553151 9.741090 3.492709 7.149248 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168594 3.087738 1.393788 3.843083 4.491973 17 C 3.564822 3.640095 1.394835 3.625704 4.911124 18 C 3.672513 4.406957 5.888878 4.292915 2.217589 19 C 4.448668 4.387790 2.448883 4.865592 5.831363 20 C 4.742547 4.799646 2.438428 4.687726 6.166936 21 C 4.829148 2.528576 3.455770 6.032742 5.411963 22 C 3.915522 4.547890 6.180636 4.770635 2.436396 23 C 5.075026 5.074525 2.792690 5.195459 6.528465 24 C 4.940211 5.517355 7.019195 5.351659 3.585573 25 C 5.612377 3.474717 4.082208 6.531042 6.171331 26 C 6.159812 6.697094 8.324837 6.588105 4.722605 27 C 5.223599 5.702527 7.005812 5.439280 4.124992 28 C 7.353199 7.809753 9.421974 7.673073 5.972288 29 C 6.584904 6.972277 8.273934 6.707036 5.509738 30 C 7.536857 7.930490 9.400816 7.725779 6.302171 31 C 8.917547 9.253805 10.702380 9.039729 7.719360 32 H 1.093468 2.822026 2.633790 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182334 2.623363 34 H 2.745626 1.089025 2.864098 4.224504 3.068249 35 H 2.166967 4.188973 3.543388 1.090504 2.754196 36 H 2.171127 4.245857 2.706126 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726416 38 H 3.224088 2.423410 2.714974 3.778763 3.754292 39 H 3.750649 3.881734 2.129997 3.627290 4.936288 40 H 5.162454 5.067565 3.424270 5.647801 6.474509 41 H 5.623018 5.708154 3.422477 5.388863 7.022414 42 H 4.986644 2.864442 3.751620 6.271706 5.565981 43 H 4.950510 5.418651 7.180136 5.814028 3.496089 44 H 6.467815 4.457815 4.880285 7.254505 7.021406 45 H 6.338999 6.915934 8.606224 6.862093 4.846500 46 H 4.579258 5.054901 6.143989 4.723196 3.723807 47 H 8.289091 8.735974 10.413634 8.629546 6.866358 48 H 7.051648 7.371495 8.509386 7.060938 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795510 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507454 4.150162 6.834361 4.228045 4.783246 22 C 6.653981 7.279239 1.367493 8.009141 8.549076 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768205 1.475717 9.252275 9.141087 25 C 4.679783 4.176694 7.309265 5.291792 4.839180 26 C 9.122442 9.132789 2.510165 10.487813 10.500068 27 C 8.070585 7.526656 2.483629 9.377309 8.904957 28 C 10.311115 10.121034 3.780564 11.669251 11.501254 29 C 9.388994 8.691893 3.763270 10.677544 10.058604 30 C 10.432039 9.925713 4.269778 11.757010 11.303139 31 C 11.779576 11.144971 5.705076 13.089559 12.511969 32 H 2.752656 3.847531 4.310250 3.981532 4.817566 33 H 4.137884 4.472833 3.614599 5.461302 5.724954 34 H 2.924118 4.162146 4.691550 4.203940 5.160140 35 H 4.569082 3.833387 4.108217 5.591193 4.990710 36 H 3.382831 3.002411 5.356052 4.169252 3.852650 37 H 4.562535 4.628510 4.322245 5.530372 5.582844 38 H 3.997685 2.875654 4.910855 5.046236 4.189723 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409724 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408177 4.635790 7.084782 4.055942 5.149461 43 H 7.571033 8.316335 2.212138 8.915885 9.573269 44 H 5.564316 4.715870 8.036229 6.059558 5.269545 45 H 9.261006 9.534273 2.740455 10.626890 10.874320 46 H 7.292856 6.555295 2.672250 8.557472 7.925291 47 H 11.250930 11.156311 4.655166 12.616697 12.534238 48 H 9.713960 8.762346 4.630497 10.948705 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883682 0.000000 23 C 4.794001 8.842629 0.000000 24 C 7.836934 2.538236 9.782026 0.000000 25 C 2.090758 7.714243 5.337632 8.011827 0.000000 26 C 8.962180 3.032466 11.089389 1.400410 9.214428 27 C 7.904866 3.763399 9.719284 1.400180 7.717835 28 C 9.991568 4.412564 12.187472 2.421604 10.032139 29 C 9.051667 4.946525 10.949369 2.421763 8.671796 30 C 10.032934 5.208667 12.125536 2.794253 9.787116 31 C 11.264366 6.620030 13.397117 4.229573 10.866916 32 H 4.832396 4.221651 4.844491 5.693784 5.970311 33 H 3.239831 3.839515 6.111255 4.610122 3.884122 34 H 2.644984 4.512822 5.148849 5.949090 4.135964 35 H 6.342231 4.879197 5.738603 4.915892 6.512689 36 H 6.020582 5.792049 4.340022 6.411935 6.495220 37 H 6.910547 4.657980 5.956824 5.393543 7.551829 38 H 3.706201 5.655069 5.089507 5.584823 3.186874 39 H 4.601360 7.259726 3.369524 7.387655 4.190752 40 H 4.716416 8.514384 2.161245 9.971982 6.020240 41 H 5.589527 9.419014 2.144021 9.810778 5.315661 42 H 1.080335 6.930108 4.875698 8.206694 3.150129 43 H 7.622405 1.079864 9.812700 2.942945 8.518550 44 H 3.134926 8.552258 5.900695 8.602986 1.080376 45 H 9.178598 2.745570 11.343457 2.162023 9.655625 46 H 7.215381 4.024593 8.804391 2.146265 6.909479 47 H 10.891831 5.076192 13.183337 3.404404 10.994640 48 H 9.318911 5.884801 11.090365 3.404816 8.700907 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804439 6.147605 8.073927 7.526057 8.390385 33 H 5.750863 4.818799 6.824229 6.056712 6.956162 34 H 7.015376 6.353425 8.221931 7.663036 8.508035 35 H 6.210158 4.757906 7.160901 5.938346 7.045192 36 H 7.669205 6.419468 8.737479 7.657834 8.733874 37 H 6.493523 5.652902 7.607505 6.899552 7.785968 38 H 6.944171 5.172126 7.784640 6.247531 7.483238 39 H 8.780652 6.968222 9.661182 8.040833 9.333628 40 H 11.149554 10.204545 12.379711 11.532014 12.556112 41 H 11.192496 9.447379 12.120998 10.522468 11.817600 42 H 9.263658 8.440832 10.375401 9.645404 10.549603 43 H 2.930437 4.299423 4.259045 5.300306 5.283874 44 H 9.809205 8.158552 10.519575 8.993291 10.147699 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270193 3.313886 0.000000 34 H 9.872138 2.594750 1.778499 0.000000 35 H 8.294526 3.058488 4.278970 4.728823 0.000000 36 H 10.021381 2.493459 4.742651 4.532194 1.775994 37 H 9.104895 2.475119 4.897100 4.856677 1.774472 38 H 8.649777 4.034890 2.569638 3.478567 3.478437 39 H 10.483963 4.302095 4.508542 4.618777 3.515515 40 H 13.915349 4.512840 6.141360 4.679016 6.467936 41 H 12.962921 5.792881 6.572441 6.160350 5.545473 42 H 11.829376 4.755464 3.633464 2.541229 6.740822 43 H 6.623981 5.157245 4.670316 5.287168 5.937306 44 H 11.132206 6.907454 4.774199 5.187605 7.119978 45 H 4.583850 6.829574 6.007227 7.069128 6.643138 46 H 4.598122 5.586608 4.273198 5.818301 3.954931 47 H 2.675286 8.948480 7.739499 9.080397 8.161434 48 H 2.675750 8.057720 6.507002 8.166117 6.183158 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813986 0.000000 39 H 3.143435 4.684437 2.397744 0.000000 40 H 4.979170 6.186103 6.023254 4.948233 0.000000 41 H 4.515210 6.282277 4.737415 2.494678 4.297680 42 H 6.246855 7.042603 4.523132 5.258066 4.312487 43 H 6.830870 5.624818 6.643516 8.317693 9.353745 44 H 7.182721 8.308133 3.710955 4.566102 6.818771 45 H 7.950156 6.656973 7.497074 9.292694 11.200913 46 H 5.626283 5.096635 4.213192 5.940952 9.436973 47 H 9.706096 8.494177 8.831144 10.722204 13.289948 48 H 7.927323 7.346540 6.302334 8.005917 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046274 0.000000 43 H 10.462225 7.600835 0.000000 44 H 5.546832 4.165933 9.359536 0.000000 45 H 11.636227 9.358067 2.296345 10.332064 0.000000 46 H 8.423865 7.820533 4.765327 7.320320 4.294493 47 H 13.174208 11.229102 4.716379 11.492214 2.455402 48 H 10.457913 10.006340 6.316247 8.899155 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2699790492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2278509589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000480 -0.000003193 -0.000002035 2 9 0.000000326 -0.000002098 -0.000000365 3 9 -0.000000408 0.000001763 0.000000251 4 8 -0.000000264 0.000001469 0.000000426 5 7 0.000000148 -0.000000815 0.000003083 6 7 -0.000000078 -0.000000299 -0.000001439 7 7 -0.000000104 0.000000544 0.000003928 8 7 0.000000299 -0.000000497 0.000005042 9 7 -0.000000312 0.000001757 -0.000000359 10 6 -0.000000007 0.000000210 0.000000254 11 6 0.000000112 -0.000000486 -0.000001592 12 6 0.000000195 -0.000001234 0.000001308 13 6 -0.000000110 0.000000484 0.000000348 14 6 -0.000000253 0.000001118 -0.000002710 15 6 0.000000155 -0.000000996 -0.000001796 16 6 0.000000255 -0.000000472 -0.000000245 17 6 -0.000000425 0.000002161 0.000000350 18 6 0.000000356 -0.000001438 -0.000001554 19 6 -0.000000226 -0.000000211 -0.000000251 20 6 -0.000000352 0.000002600 0.000000497 21 6 0.000000390 -0.000001773 0.000003628 22 6 0.000000367 -0.000002812 -0.000001922 23 6 -0.000000010 0.000001339 0.000000559 24 6 0.000000042 -0.000000697 -0.000001359 25 6 -0.000000093 0.000000553 0.000004797 26 6 0.000000182 -0.000001535 -0.000001756 27 6 -0.000000155 0.000000779 -0.000000564 28 6 0.000000168 -0.000000922 -0.000001585 29 6 -0.000000243 0.000001539 -0.000000433 30 6 -0.000000135 0.000000521 -0.000000735 31 6 -0.000000140 0.000001354 -0.000000609 32 1 0.000000176 -0.000001289 -0.000001995 33 1 0.000000237 -0.000001341 0.000001450 34 1 0.000000398 -0.000002317 0.000000948 35 1 -0.000000359 0.000001962 -0.000002484 36 1 -0.000000311 0.000001575 -0.000002800 37 1 -0.000000158 0.000000625 -0.000004039 38 1 -0.000000175 0.000001639 0.000001721 39 1 -0.000000461 0.000003085 0.000000690 40 1 0.000000225 -0.000001110 -0.000000234 41 1 -0.000000596 0.000003793 0.000000770 42 1 0.000000451 -0.000002631 0.000003353 43 1 0.000000599 -0.000003966 -0.000002054 44 1 -0.000000152 0.000001500 0.000005924 45 1 0.000000429 -0.000002800 -0.000002310 46 1 -0.000000261 0.000001542 -0.000000373 47 1 0.000000225 -0.000001657 -0.000001835 48 1 -0.000000428 0.000002678 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000059 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= 8.14D-11 DEPred=-2.18D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00316 0.00355 0.00449 0.00589 Eigenvalues --- 0.00784 0.00958 0.01173 0.01448 0.01503 Eigenvalues --- 0.01718 0.01843 0.01941 0.02098 0.02103 Eigenvalues --- 0.02151 0.02162 0.02188 0.02196 0.02205 Eigenvalues --- 0.02213 0.02216 0.02218 0.02231 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02323 0.02470 Eigenvalues --- 0.02513 0.02609 0.02776 0.03356 0.03889 Eigenvalues --- 0.04922 0.05115 0.05347 0.05587 0.05616 Eigenvalues --- 0.05689 0.05918 0.06516 0.06518 0.06804 Eigenvalues --- 0.07638 0.08280 0.08304 0.09317 0.12421 Eigenvalues --- 0.14553 0.15135 0.15649 0.15941 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16083 0.16155 0.16317 0.17086 Eigenvalues --- 0.17507 0.19311 0.19872 0.21945 0.22197 Eigenvalues --- 0.22748 0.22965 0.23339 0.23938 0.23971 Eigenvalues --- 0.24195 0.24754 0.24821 0.24977 0.25108 Eigenvalues --- 0.25306 0.25639 0.25898 0.26500 0.27292 Eigenvalues --- 0.28189 0.28955 0.29494 0.30321 0.31799 Eigenvalues --- 0.32403 0.32783 0.33490 0.34510 0.34545 Eigenvalues --- 0.34552 0.34679 0.34757 0.34863 0.35046 Eigenvalues --- 0.35450 0.35488 0.35544 0.35580 0.35654 Eigenvalues --- 0.35713 0.35732 0.35994 0.36060 0.36246 Eigenvalues --- 0.36392 0.40242 0.41470 0.42026 0.42655 Eigenvalues --- 0.42978 0.43459 0.44354 0.45705 0.46334 Eigenvalues --- 0.46672 0.46852 0.47377 0.47730 0.47798 Eigenvalues --- 0.48061 0.49091 0.49730 0.50229 0.51888 Eigenvalues --- 0.52655 0.53711 0.54841 0.56306 0.60955 Eigenvalues --- 0.64979 0.65597 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.11437406D-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= 2.15556557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.236950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705536 2.595686 2 9 0 -3.549863 -0.990123 1.769170 3 9 0 -6.992504 -0.954779 -1.395894 4 8 0 -0.814895 0.233601 -1.268209 5 7 0 -2.115215 2.018409 0.699898 6 7 0 1.554680 -1.054362 0.250363 7 7 0 -1.846375 2.725117 -0.422553 8 7 0 -3.654811 3.571693 0.625253 9 7 0 8.629481 0.996612 -1.668678 10 6 0 -1.513364 -0.223577 -0.136423 11 6 0 -0.879282 -1.582875 0.286747 12 6 0 -1.363348 0.816527 1.001552 13 6 0 -2.998599 -0.432829 -0.467603 14 6 0 -0.818254 -2.562411 -0.889776 15 6 0 0.488378 -1.411238 0.896978 16 6 0 -3.943182 -0.800828 0.488946 17 6 0 -3.470802 -0.251723 -1.767522 18 6 0 2.657451 -0.985970 1.075778 19 6 0 -5.286570 -0.982317 0.210841 20 6 0 -4.810218 -0.423498 -2.099743 21 6 0 -3.199274 2.529231 1.301081 22 6 0 2.415494 -1.303191 2.383779 23 6 0 -5.696057 -0.785860 -1.098642 24 6 0 3.952192 -0.574305 0.499656 25 6 0 -2.796609 3.644120 -0.421171 26 6 0 5.150545 -0.725513 1.208340 27 6 0 3.987689 -0.017253 -0.784454 28 6 0 6.355413 -0.321159 0.656530 29 6 0 5.187291 0.388593 -1.347584 30 6 0 6.376828 0.239179 -0.626058 31 6 0 7.622635 0.657836 -1.202977 32 1 0 -1.531814 -1.999884 1.058742 33 1 0 -0.308644 1.079693 1.102030 34 1 0 -1.729307 0.428592 1.951055 35 1 0 -0.158119 -2.178136 -1.668077 36 1 0 -1.813815 -2.713997 -1.313566 37 1 0 -0.436528 -3.528281 -0.550782 38 1 0 -1.009721 1.181072 -1.368041 39 1 0 -2.757250 0.025035 -2.533759 40 1 0 -5.983814 -1.264673 0.989160 41 1 0 -5.164371 -0.280494 -3.113274 42 1 0 -3.607930 2.119681 2.213437 43 1 0 3.100204 -1.310090 3.218782 44 1 0 -2.865136 4.390453 -1.199312 45 1 0 5.151559 -1.173617 2.195735 46 1 0 3.060956 0.095224 -1.334433 47 1 0 7.278860 -0.442951 1.210990 48 1 0 5.206606 0.821616 -2.341229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072911 3.500403 6.084418 2.958009 0.000000 6 N 2.560173 5.326092 8.704851 3.095124 4.807508 7 N 5.961451 4.637729 6.400912 2.826081 1.353369 8 N 7.157597 4.704225 5.976134 4.774220 2.188291 9 N 9.348760 12.810243 15.745754 9.483606 11.050009 10 C 3.851413 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371599 2.391991 3.829814 12 C 3.662642 2.938379 6.369669 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855170 14 C 3.921318 4.123562 6.400157 2.821508 5.019271 15 C 1.745436 4.152764 7.837680 3.015303 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616528 18 C 2.534640 6.245924 9.961515 4.363349 5.652072 19 C 6.540925 2.333366 2.343623 4.864352 4.393293 20 C 7.397919 4.108289 2.353728 4.133502 4.589547 21 C 5.940797 3.567614 5.813828 4.190040 1.340725 22 C 1.715843 6.005101 10.144839 5.112158 5.864794 23 C 7.495834 3.587787 1.340772 4.989369 4.890920 24 C 3.982047 7.620066 11.114146 5.148123 6.601189 25 C 7.097667 5.180849 6.301229 4.034390 2.089026 26 C 4.706722 8.722480 12.421282 6.529906 7.783244 27 C 4.968615 8.017616 11.037095 4.833400 6.602473 28 C 6.080643 9.989994 13.519646 7.444843 8.787889 29 C 6.287031 9.378320 12.253751 6.004711 7.757260 30 C 6.760104 10.285305 13.444599 7.220337 8.777164 31 C 8.191296 11.677934 14.705103 8.448440 10.014880 32 H 2.775943 2.365766 6.077551 3.304108 4.076248 33 H 3.336564 3.903168 7.419751 2.567138 2.075234 34 H 3.342411 2.315224 6.388821 3.352288 2.059572 35 H 4.387233 4.972924 6.948346 2.531348 5.200819 36 H 4.788419 3.935590 5.469959 3.112594 5.151752 37 H 3.828413 4.638672 7.093515 3.848327 5.928572 38 H 5.213359 4.583503 6.352664 0.972432 2.489904 39 H 6.456331 4.491545 4.493567 2.327630 3.852569 40 H 6.947509 2.570585 2.608059 5.835946 5.082160 41 H 8.350632 5.191191 2.597330 4.752526 5.396535 42 H 5.819450 3.141914 5.825368 4.845637 2.128204 43 H 2.452851 6.813748 11.103344 6.151754 6.680141 44 H 8.044377 6.183149 6.756132 4.635478 3.129852 45 H 4.440705 8.713804 12.665938 7.041147 8.076668 46 H 4.896769 7.383310 10.108331 3.878885 5.884717 47 H 6.781882 10.856897 14.516530 8.491938 9.724615 48 H 7.107953 9.841419 12.363961 6.144559 8.018094 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977085 2.255001 0.000000 9 N 7.611965 10.690374 12.759192 0.000000 10 C 3.201983 2.981201 4.423801 10.330245 0.000000 11 C 2.490947 4.471820 5.864105 10.044600 1.558469 12 C 3.546744 2.429837 3.603241 10.345007 1.548970 13 C 4.651250 3.361886 4.202517 11.777017 1.536031 14 C 3.033965 5.406781 6.925936 10.125859 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508873 4.202347 4.384139 12.882468 2.574553 17 C 5.474628 3.648189 4.514171 12.164906 2.548105 18 C 1.379164 6.025082 7.798713 6.864969 4.409804 19 C 6.841743 5.097175 4.855243 14.181157 3.864371 20 C 6.814170 4.638007 4.972135 13.521391 3.842375 21 C 6.045347 2.199915 1.323249 12.291778 3.533647 22 C 2.313953 6.501253 7.981573 7.766925 4.790919 23 C 7.380047 5.253961 5.111435 14.447255 4.328620 24 C 2.457777 6.734986 8.664385 5.389478 5.513611 25 C 6.438976 1.321936 1.355270 11.794961 4.084958 26 C 3.735788 7.970166 9.815308 4.831763 6.816745 27 C 2.840066 6.456614 8.560117 4.832805 5.542932 28 C 4.873356 8.815528 10.740571 3.509202 7.909232 29 C 4.222726 7.469102 9.602447 3.510193 6.836698 30 C 5.068972 8.593158 10.644492 2.595228 7.918902 31 C 6.470232 9.723418 11.790411 1.159907 9.240179 32 H 3.327752 4.961735 5.978085 10.939365 2.141034 33 H 2.958294 2.719631 4.199311 9.358087 2.164169 34 H 3.984479 3.304807 3.917193 10.987702 2.197617 35 H 2.806592 5.333238 7.109624 9.343497 2.828949 36 H 4.067803 5.511709 6.830680 11.088605 2.770945 37 H 3.275213 6.411638 7.883530 10.193962 3.500334 38 H 3.767299 1.994496 4.084702 9.645652 1.934832 39 H 5.244919 3.546453 4.833607 11.460801 2.712247 40 H 7.577528 5.918594 5.380253 15.024176 4.726070 41 H 7.553712 5.223292 5.576262 13.927965 4.711129 42 H 6.370302 3.227704 2.152410 12.887448 3.924271 43 H 3.356420 7.349208 8.728598 7.731820 5.807144 44 H 7.161169 2.101088 2.150114 11.994360 4.924052 45 H 4.090995 8.427731 10.126033 5.633784 7.124797 46 H 2.470221 5.641787 7.812025 5.650901 4.739332 47 H 5.836340 9.796684 11.662144 3.491276 8.897575 48 H 4.855122 7.553090 9.741029 3.492709 7.149237 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168591 3.087741 1.393788 3.843075 4.491972 17 C 3.564823 3.640095 1.394835 3.625703 4.911124 18 C 3.672512 4.406964 5.888879 4.292912 2.217589 19 C 4.448665 4.387794 2.448884 4.865583 5.831361 20 C 4.742547 4.799647 2.438428 4.687723 6.166935 21 C 4.829146 2.528576 3.455765 6.032737 5.411965 22 C 3.915522 4.547900 6.180640 4.770631 2.436396 23 C 5.075023 5.074527 2.792690 5.195452 6.528463 24 C 4.940211 5.517361 7.019195 5.351658 3.585572 25 C 5.612377 3.474718 4.082214 6.531041 6.171329 26 C 6.159806 6.697122 8.324842 6.588084 4.722602 27 C 5.223605 5.702508 7.005806 5.439302 4.124995 28 C 7.353195 7.809778 9.421979 7.673055 5.972285 29 C 6.584909 6.972262 8.273929 6.707055 5.509740 30 C 7.536857 7.930496 9.400816 7.725779 6.302171 31 C 8.917547 9.253811 10.702380 9.039729 7.719359 32 H 1.093467 2.822024 2.633790 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182334 2.623362 34 H 2.745627 1.089025 2.864098 4.224504 3.068253 35 H 2.166967 4.188974 3.543383 1.090504 2.754196 36 H 2.171127 4.245856 2.706122 1.092575 3.447286 37 H 2.163814 4.705963 4.019073 1.092491 2.726414 38 H 3.224087 2.423410 2.714977 3.778764 3.754288 39 H 3.750652 3.881732 2.129998 3.627294 4.936288 40 H 5.162450 5.067569 3.424270 5.647790 6.474507 41 H 5.623018 5.708154 3.422477 5.388861 7.022413 42 H 4.986640 2.864442 3.751608 6.271698 5.565985 43 H 4.950510 5.418662 7.180141 5.814024 3.496090 44 H 6.467815 4.457815 4.880293 7.254506 7.021403 45 H 6.338988 6.915979 8.606231 6.862055 4.846493 46 H 4.579270 5.054856 6.143976 4.723242 3.723813 47 H 8.289085 8.736011 10.413642 8.629518 6.866355 48 H 7.051657 7.371465 8.509377 7.060970 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795510 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507457 4.150151 6.834371 4.228049 4.783237 22 C 6.653985 7.279241 1.367493 8.009145 8.549078 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898630 7.768204 1.475717 9.252276 9.141086 25 C 4.679797 4.176696 7.309266 5.291811 4.839188 26 C 9.122449 9.132790 2.510165 10.487817 10.500068 27 C 8.070579 7.526651 2.483628 9.377304 8.904953 28 C 10.311122 10.121035 3.780564 11.669256 11.501253 29 C 9.388989 8.691888 3.763270 10.677539 10.058600 30 C 10.432040 9.925711 4.269777 11.757010 11.303136 31 C 11.779577 11.144970 5.705075 13.089559 12.511967 32 H 2.752653 3.847533 4.310250 3.981528 4.817567 33 H 4.137886 4.472834 3.614606 5.461305 5.724955 34 H 2.924121 4.162145 4.691561 4.203942 5.160139 35 H 4.569073 3.833383 4.108216 5.591182 4.990703 36 H 3.382820 3.002412 5.356050 4.169239 3.852647 37 H 4.562528 4.628510 4.322239 5.530362 5.582841 38 H 3.997690 2.875657 4.910852 5.046242 4.189727 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409724 41 H 3.839015 2.163343 8.900942 3.399592 1.083106 42 H 3.408171 4.635773 7.084796 4.055935 5.149444 43 H 7.571040 8.316339 2.212137 8.915891 9.573272 44 H 5.564332 4.715876 8.036226 6.059581 5.269558 45 H 9.261016 9.534275 2.740454 10.626897 10.874319 46 H 7.292844 6.555288 2.672249 8.557462 7.925286 47 H 11.250940 11.156313 4.655166 12.616704 12.534238 48 H 9.713951 8.762340 4.630496 10.948697 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793999 8.842632 0.000000 24 C 7.836943 2.538235 9.782025 0.000000 25 C 2.090758 7.714250 5.337648 8.011826 0.000000 26 C 8.962223 3.032470 11.089391 1.400410 9.214460 27 C 7.904838 3.763394 9.719280 1.400180 7.717793 28 C 9.991607 4.412566 12.187473 2.421604 10.032168 29 C 9.051642 4.946520 10.949364 2.421763 8.671757 30 C 10.032942 5.208665 12.125535 2.794252 9.787112 31 C 11.264375 6.620028 13.397116 4.229572 10.866912 32 H 4.832394 4.221651 4.844490 5.693784 5.970312 33 H 3.239834 3.839524 6.111258 4.610129 3.884121 34 H 2.644986 4.512837 5.148850 5.949100 4.135965 35 H 6.342225 4.879195 5.738593 4.915892 6.512685 36 H 6.020575 5.792045 4.340013 6.411934 6.495222 37 H 6.910543 4.657972 5.956817 5.393538 7.551829 38 H 3.706196 5.655069 5.089513 5.584820 3.186870 39 H 4.601346 7.259727 3.369525 7.387654 4.190747 40 H 4.716425 8.514389 2.161245 9.971982 6.020262 41 H 5.589516 9.419015 2.144021 9.810775 5.315666 42 H 1.080335 6.930130 4.875685 8.206708 3.150129 43 H 7.622426 1.079864 9.812705 2.942943 8.518560 44 H 3.134926 8.552262 5.900717 8.602981 1.080376 45 H 9.178666 2.745579 11.343459 2.162023 9.655681 46 H 7.215317 4.024585 8.804384 2.146265 6.909398 47 H 10.891890 5.076197 13.183340 3.404404 10.994688 48 H 9.318862 5.884795 11.090359 3.404816 8.700840 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073923 7.526061 8.390385 33 H 5.750897 4.818774 6.824259 6.056693 6.956169 34 H 7.015408 6.353410 8.221959 7.663025 8.508044 35 H 6.210137 4.757933 7.160884 5.938369 7.045193 36 H 7.669185 6.419489 8.737462 7.657853 8.733874 37 H 6.493489 5.652930 7.607476 6.899575 7.785964 38 H 6.944183 5.172103 7.784650 6.247511 7.483235 39 H 8.780652 6.968218 9.661182 8.040829 9.333626 40 H 11.149560 10.204539 12.379716 11.532010 12.556112 41 H 11.192493 9.447376 12.120995 10.522464 11.817597 42 H 9.263705 8.440809 10.375445 9.645385 10.549617 43 H 2.930445 4.299413 4.259050 5.300297 5.283871 44 H 9.809233 8.158504 10.519599 8.993245 10.147690 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270200 3.313882 0.000000 34 H 9.872147 2.594749 1.778499 0.000000 35 H 8.294528 3.058488 4.278972 4.728824 0.000000 36 H 10.021381 2.493457 4.742651 4.532192 1.775994 37 H 9.104891 2.475120 4.897098 4.856677 1.774472 38 H 8.649774 4.034889 2.569638 3.478567 3.478437 39 H 10.483961 4.302098 4.508541 4.618775 3.515516 40 H 13.915350 4.512835 6.141364 4.679019 6.467924 41 H 12.962918 5.792883 6.572442 6.160349 5.545467 42 H 11.829390 4.755459 3.633468 2.541230 6.740814 43 H 6.623977 5.157246 4.670326 5.287185 5.937303 44 H 11.132197 6.907457 4.774197 5.187606 7.119975 45 H 4.583850 6.829564 6.007280 7.069177 6.643100 46 H 4.598122 5.586617 4.273141 5.818263 3.954987 47 H 2.675286 8.948474 7.739543 9.080437 8.161406 48 H 2.675750 8.057727 6.506967 8.166092 6.183197 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143444 4.684442 2.397745 0.000000 40 H 4.979154 6.186091 6.023260 4.948233 0.000000 41 H 4.515209 6.282276 4.737419 2.494678 4.297680 42 H 6.246843 7.042597 4.523125 5.258048 4.312485 43 H 6.830866 5.624808 6.643516 8.317696 9.353751 44 H 7.182726 8.308133 3.710952 4.566100 6.818798 45 H 7.950120 6.656915 7.497095 9.292693 11.200922 46 H 5.626327 5.096694 4.213146 5.940945 9.436962 47 H 9.706069 8.494134 8.831161 10.722204 13.289956 48 H 7.927356 7.346582 6.302303 8.005911 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046254 0.000000 43 H 10.462228 7.600862 0.000000 44 H 5.546844 4.165933 9.359542 0.000000 45 H 11.636222 9.358140 2.296368 10.332117 0.000000 46 H 8.423862 7.820476 4.765314 7.320234 4.294493 47 H 13.174204 11.229166 4.716388 11.492258 2.455403 48 H 10.457910 10.006298 6.316235 8.899078 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695405618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274124742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000334 -0.000003059 -0.000002199 2 9 0.000000308 -0.000002074 -0.000000376 3 9 -0.000000411 0.000001761 0.000000257 4 8 -0.000000316 0.000001599 0.000000484 5 7 -0.000000267 -0.000000716 0.000002867 6 7 -0.000000079 -0.000000466 -0.000001240 7 7 0.000000131 0.000000364 0.000003427 8 7 0.000000221 -0.000000983 0.000005059 9 7 -0.000000503 0.000001748 -0.000000284 10 6 -0.000000040 0.000000075 0.000000271 11 6 0.000000051 -0.000000216 -0.000001568 12 6 0.000000303 -0.000001229 0.000001123 13 6 -0.000000188 0.000000640 0.000000042 14 6 -0.000000217 0.000000977 -0.000002891 15 6 0.000000314 -0.000001190 -0.000001706 16 6 0.000000329 -0.000000488 0.000000021 17 6 -0.000000350 0.000002236 0.000000494 18 6 0.000000160 -0.000001198 -0.000001550 19 6 -0.000000198 -0.000000182 -0.000000211 20 6 -0.000000402 0.000002542 0.000000524 21 6 0.000000448 -0.000001478 0.000003851 22 6 0.000000563 -0.000003066 -0.000001881 23 6 0.000000002 0.000001406 0.000000372 24 6 0.000000168 -0.000000758 -0.000001318 25 6 0.000000119 0.000000549 0.000005316 26 6 0.000000270 -0.000001541 -0.000001863 27 6 -0.000000186 0.000000935 -0.000000744 28 6 -0.000000102 -0.000000974 -0.000001473 29 6 -0.000000166 0.000001389 -0.000000277 30 6 -0.000000117 0.000000645 -0.000000918 31 6 0.000000071 0.000001341 -0.000000668 32 1 0.000000225 -0.000001314 -0.000001932 33 1 0.000000259 -0.000001321 0.000001490 34 1 0.000000302 -0.000002341 0.000000943 35 1 -0.000000377 0.000001961 -0.000002410 36 1 -0.000000314 0.000001563 -0.000002793 37 1 -0.000000158 0.000000621 -0.000004053 38 1 -0.000000165 0.000001706 0.000001720 39 1 -0.000000452 0.000003040 0.000000696 40 1 0.000000220 -0.000001112 -0.000000223 41 1 -0.000000616 0.000003796 0.000000784 42 1 0.000000374 -0.000002524 0.000003328 43 1 0.000000645 -0.000003922 -0.000002073 44 1 -0.000000158 0.000001451 0.000005897 45 1 0.000000383 -0.000002754 -0.000002198 46 1 -0.000000253 0.000001475 -0.000000380 47 1 0.000000261 -0.000001591 -0.000001788 48 1 -0.000000427 0.000002677 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001628 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 0.000000063 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= -3.18D-11 DEPred=-2.24D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00204 0.00314 0.00352 0.00466 0.00584 Eigenvalues --- 0.00782 0.00955 0.01192 0.01444 0.01502 Eigenvalues --- 0.01724 0.01840 0.01942 0.02097 0.02103 Eigenvalues --- 0.02151 0.02162 0.02186 0.02195 0.02204 Eigenvalues --- 0.02214 0.02215 0.02216 0.02234 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02321 0.02473 Eigenvalues --- 0.02513 0.02595 0.02772 0.03337 0.03893 Eigenvalues --- 0.04924 0.05130 0.05337 0.05579 0.05616 Eigenvalues --- 0.05688 0.05912 0.06498 0.06509 0.06822 Eigenvalues --- 0.07656 0.08282 0.08340 0.09317 0.12427 Eigenvalues --- 0.14564 0.15222 0.15704 0.15948 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16085 0.16156 0.16324 0.17066 Eigenvalues --- 0.17516 0.19289 0.19906 0.21957 0.22143 Eigenvalues --- 0.22767 0.22907 0.23340 0.23930 0.24004 Eigenvalues --- 0.24200 0.24761 0.24843 0.24989 0.25149 Eigenvalues --- 0.25323 0.25666 0.25892 0.26508 0.27295 Eigenvalues --- 0.28261 0.28926 0.29512 0.30521 0.31791 Eigenvalues --- 0.32413 0.32896 0.33390 0.34512 0.34548 Eigenvalues --- 0.34565 0.34679 0.34845 0.34860 0.35055 Eigenvalues --- 0.35459 0.35487 0.35553 0.35581 0.35654 Eigenvalues --- 0.35712 0.35729 0.35994 0.36062 0.36237 Eigenvalues --- 0.36387 0.40229 0.41571 0.42026 0.42667 Eigenvalues --- 0.43047 0.43462 0.44366 0.45717 0.46309 Eigenvalues --- 0.46717 0.46892 0.47386 0.47726 0.47817 Eigenvalues --- 0.48072 0.49058 0.49741 0.50198 0.51919 Eigenvalues --- 0.52639 0.53695 0.54828 0.56315 0.60994 Eigenvalues --- 0.64997 0.65585 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.66890284D-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= 2.03972346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 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-3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.520151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705527 2.595684 2 9 0 -3.549864 -0.990153 1.769160 3 9 0 -6.992504 -0.954769 -1.395905 4 8 0 -0.814895 0.233612 -1.268203 5 7 0 -2.115225 2.018402 0.699912 6 7 0 1.554683 -1.054364 0.250360 7 7 0 -1.846379 2.725118 -0.422534 8 7 0 -3.654814 3.571692 0.625276 9 7 0 8.629486 0.996591 -1.668691 10 6 0 -1.513365 -0.223576 -0.136421 11 6 0 -0.879279 -1.582876 0.286741 12 6 0 -1.363357 0.816520 1.001561 13 6 0 -2.998600 -0.432829 -0.467605 14 6 0 -0.818251 -2.562405 -0.889787 15 6 0 0.488380 -1.411238 0.896974 16 6 0 -3.943182 -0.800841 0.488939 17 6 0 -3.470802 -0.251704 -1.767522 18 6 0 2.657453 -0.985966 1.075777 19 6 0 -5.286570 -0.982328 0.210831 20 6 0 -4.810218 -0.423477 -2.099745 21 6 0 -3.199282 2.529223 1.301098 22 6 0 2.415493 -1.303182 2.383778 23 6 0 -5.696057 -0.785853 -1.098649 24 6 0 3.952194 -0.574305 0.499653 25 6 0 -2.796611 3.644125 -0.421144 26 6 0 5.150540 -0.725458 1.208361 27 6 0 3.987700 -0.017312 -0.784482 28 6 0 6.355409 -0.321109 0.656550 29 6 0 5.187304 0.388527 -1.347614 30 6 0 6.376833 0.239167 -0.626065 31 6 0 7.622641 0.657819 -1.202987 32 1 0 -1.531809 -1.999890 1.058735 33 1 0 -0.308654 1.079688 1.102049 34 1 0 -1.729321 0.428577 1.951059 35 1 0 -0.158117 -2.178124 -1.668086 36 1 0 -1.813812 -2.713991 -1.313577 37 1 0 -0.436522 -3.528276 -0.550799 38 1 0 -1.009717 1.181084 -1.368024 39 1 0 -2.757250 0.025065 -2.533754 40 1 0 -5.983813 -1.264695 0.989146 41 1 0 -5.164372 -0.280458 -3.113274 42 1 0 -3.607942 2.119669 2.213450 43 1 0 3.100201 -1.310078 3.218783 44 1 0 -2.865134 4.390464 -1.199280 45 1 0 5.151548 -1.173512 2.195779 46 1 0 3.060973 0.095122 -1.334481 47 1 0 7.278849 -0.442857 1.211030 48 1 0 5.206625 0.821503 -2.341280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601449 4.266525 6.292171 0.000000 5 N 5.072897 3.500412 6.084410 2.958007 0.000000 6 N 2.560173 5.326094 8.704855 3.095127 4.807516 7 N 5.961434 4.637738 6.400908 2.826078 1.353370 8 N 7.157583 4.704244 5.976136 4.774220 2.188291 9 N 9.348762 12.810252 15.745755 9.483610 11.050031 10 C 3.851406 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371604 2.391992 3.829814 12 C 3.662629 2.938382 6.369663 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921325 4.123553 6.400160 2.821511 5.019270 15 C 1.745436 4.152763 7.837683 3.015302 4.310455 16 C 5.233182 1.352592 3.588133 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616518 18 C 2.534641 6.245925 9.961518 4.363348 5.652075 19 C 6.540924 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589536 21 C 5.940785 3.567632 5.813825 4.190040 1.340725 22 C 1.715843 6.005100 10.144841 5.112152 5.864787 23 C 7.495834 3.587786 1.340772 4.989368 4.890912 24 C 3.982048 7.620070 11.114149 5.148124 6.601198 25 C 7.097650 5.180864 6.301230 4.034389 2.089025 26 C 4.706722 8.722477 12.421284 6.529900 7.783227 27 C 4.968618 8.017630 11.037099 4.833412 6.602519 28 C 6.080643 9.989993 13.519648 7.444840 8.787880 29 C 6.287034 9.378334 12.253754 6.004723 7.757305 30 C 6.760106 10.285312 13.444602 7.220341 8.777183 31 C 8.191298 11.677943 14.705105 8.448445 10.014901 32 H 2.775942 2.365760 6.077559 3.304109 4.076248 33 H 3.336545 3.903168 7.419747 2.567141 2.075234 34 H 3.342403 2.315223 6.388811 3.352288 2.059571 35 H 4.387239 4.972916 6.948347 2.531351 5.200819 36 H 4.788423 3.935578 5.469963 3.112597 5.151751 37 H 3.828425 4.638662 7.093521 3.848330 5.928572 38 H 5.213344 4.583508 6.352668 0.972432 2.489901 39 H 6.456330 4.491545 4.493568 2.327629 3.852556 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597329 4.752526 5.396521 42 H 5.819443 3.141935 5.825365 4.845640 2.128205 43 H 2.452851 6.813746 11.103346 6.151748 6.680132 44 H 8.044360 6.183165 6.756135 4.635476 3.129851 45 H 4.440703 8.713794 12.665941 7.041137 8.076629 46 H 4.896773 7.383332 10.108336 3.878908 5.884793 47 H 6.781881 10.856891 14.516531 8.491931 9.724591 48 H 7.107956 9.841439 12.363965 6.144576 8.018161 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977092 2.255001 0.000000 9 N 7.611965 10.690392 12.759211 0.000000 10 C 3.201988 2.981200 4.423805 10.330251 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546754 2.429836 3.603241 10.345027 1.548969 13 C 4.651254 3.361885 4.202522 11.777021 1.536031 14 C 3.033963 5.406780 6.925941 10.125852 2.553598 15 C 1.297101 4.929669 6.486098 8.868928 2.546650 16 C 5.508876 4.202350 4.384152 12.882473 2.574552 17 C 5.474633 3.648179 4.514167 12.164908 2.548105 18 C 1.379164 6.025079 7.798712 6.864970 4.409805 19 C 6.841746 5.097177 4.855254 14.181161 3.864371 20 C 6.814174 4.637998 4.972130 13.521392 3.842375 21 C 6.045356 2.199915 1.323248 12.291801 3.533650 22 C 2.313953 6.501241 7.981563 7.766928 4.790916 23 C 7.380050 5.253957 5.111437 14.447257 4.328620 24 C 2.457777 6.734989 8.664390 5.389479 5.513614 25 C 6.438980 1.321936 1.355270 11.794977 4.084960 26 C 3.735791 7.970142 9.815282 4.831764 6.816741 27 C 2.840061 6.456656 8.560163 4.832805 5.542946 28 C 4.873359 8.815512 10.740551 3.509203 7.909230 29 C 4.222723 7.469145 9.602494 3.510193 6.836712 30 C 5.068972 8.593172 10.644507 2.595227 7.918908 31 C 6.470232 9.723435 11.790429 1.159907 9.240186 32 H 3.327750 4.961735 5.978091 10.939364 2.141034 33 H 2.958306 2.719631 4.199308 9.358111 2.164170 34 H 3.984492 3.304806 3.917192 10.987726 2.197615 35 H 2.806591 5.333237 7.109627 9.343489 2.828949 36 H 4.067802 5.511708 6.830685 11.088598 2.770944 37 H 3.275209 6.411637 7.883534 10.193950 3.500335 38 H 3.767299 1.994491 4.084702 9.645656 1.934833 39 H 5.244923 3.546438 4.833597 11.460801 2.712246 40 H 7.577530 5.918598 5.380268 15.024181 4.726070 41 H 7.553718 5.223279 5.576252 13.927964 4.711129 42 H 6.370314 3.227705 2.152409 12.887474 3.924276 43 H 3.356420 7.349194 8.728585 7.731825 5.807140 44 H 7.161172 2.101088 2.150113 11.994374 4.924054 45 H 4.091002 8.427685 10.125980 5.633784 7.124788 46 H 2.470213 5.641864 7.812105 5.650901 4.739355 47 H 5.836344 9.796652 11.662106 3.491278 8.897569 48 H 4.855117 7.553159 9.741104 3.492708 7.149256 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843070 4.491973 17 C 3.564828 3.640089 1.394835 3.625711 4.911128 18 C 3.672513 4.406968 5.888881 4.292914 2.217589 19 C 4.448666 4.387791 2.448884 4.865581 5.831363 20 C 4.742552 4.799640 2.438428 4.687730 6.166939 21 C 4.829150 2.528576 3.455769 6.032741 5.411968 22 C 3.915522 4.547896 6.180639 4.770635 2.436396 23 C 5.075027 5.074522 2.792690 5.195455 6.528466 24 C 4.940211 5.517371 7.019198 5.351657 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171328 26 C 6.159811 6.697112 8.324841 6.588100 4.722605 27 C 5.223600 5.702546 7.005815 5.439278 4.124993 28 C 7.353198 7.809774 9.421978 7.673067 5.972287 29 C 6.584905 6.972299 8.273939 6.707033 5.509738 30 C 7.536857 7.930513 9.400821 7.725774 6.302171 31 C 8.917547 9.253830 10.702385 9.039723 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745627 1.089025 2.864092 4.224503 3.068259 35 H 2.166967 4.188975 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726416 38 H 3.224087 2.423407 2.714981 3.778767 3.754283 39 H 3.750659 3.881726 2.129997 3.627306 4.936291 40 H 5.162449 5.067566 3.424270 5.647785 6.474508 41 H 5.623025 5.708147 3.422477 5.388872 7.022418 42 H 4.986647 2.864444 3.751613 6.271704 5.565992 43 H 4.950511 5.418657 7.180139 5.814029 3.496090 44 H 6.467817 4.457815 4.880298 7.254509 7.021401 45 H 6.338997 6.915950 8.606227 6.862087 4.846499 46 H 4.579261 5.054918 6.143992 4.723196 3.723808 47 H 8.289090 8.735996 10.413639 8.629539 6.866357 48 H 7.051650 7.371518 8.509390 7.060934 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150146 6.834374 4.228055 4.783230 22 C 6.653984 7.279241 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898633 7.768206 1.475717 9.252279 9.141088 25 C 4.679807 4.176691 7.309262 5.291819 4.839183 26 C 9.122447 9.132790 2.510165 10.487817 10.500069 27 C 8.070589 7.526656 2.483629 9.377312 8.904956 28 C 10.311121 10.121035 3.780564 11.669256 11.501255 29 C 9.388999 8.691894 3.763270 10.677548 10.058603 30 C 10.432045 9.925714 4.269778 11.757015 11.303138 31 C 11.779583 11.144972 5.705076 13.089564 12.511968 32 H 2.752654 3.847541 4.310249 3.981532 4.817576 33 H 4.137884 4.472831 3.614610 5.461302 5.724951 34 H 2.924114 4.162137 4.691571 4.203934 5.160130 35 H 4.569069 3.833388 4.108218 5.591179 4.990708 36 H 3.382814 3.002422 5.356052 4.169236 3.852657 37 H 4.562524 4.628519 4.322241 5.530361 5.582851 38 H 3.997694 2.875660 4.910845 5.046246 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408182 4.635769 7.084804 4.055941 5.149438 43 H 7.571038 8.316338 2.212137 8.915892 9.573272 44 H 5.564343 4.715873 8.036220 6.059592 5.269555 45 H 9.261010 9.534275 2.740455 10.626894 10.874322 46 H 7.292860 6.555296 2.672250 8.557474 7.925290 47 H 11.250936 11.156312 4.655166 12.616702 12.534239 48 H 9.713965 8.762346 4.630497 10.948708 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.793997 8.842633 0.000000 24 C 7.836952 2.538236 9.782028 0.000000 25 C 2.090758 7.714237 5.337650 8.011828 0.000000 26 C 8.962203 3.032467 11.089392 1.400410 9.214431 27 C 7.904884 3.763399 9.719285 1.400180 7.717837 28 C 9.991594 4.412564 12.187474 2.421604 10.032146 29 C 9.051689 4.946525 10.949369 2.421763 8.671802 30 C 10.032960 5.208667 12.125538 2.794253 9.787124 31 C 11.264396 6.620030 13.397118 4.229573 10.866927 32 H 4.832399 4.221651 4.844497 5.693783 5.970316 33 H 3.239831 3.839515 6.111254 4.610141 3.884119 34 H 2.644985 4.512839 5.148840 5.949115 4.135964 35 H 6.342229 4.879200 5.738593 4.915891 6.512687 36 H 6.020578 5.792049 4.340016 6.411933 6.495227 37 H 6.910548 4.657980 5.956822 5.393536 7.551832 38 H 3.706195 5.655056 5.089517 5.584816 3.186869 39 H 4.601336 7.259727 3.369525 7.387655 4.190736 40 H 4.716434 8.514389 2.161246 9.971985 6.020273 41 H 5.589506 9.419017 2.144021 9.810778 5.315657 42 H 1.080335 6.930129 4.875683 8.206721 3.150129 43 H 7.622417 1.079864 9.812705 2.942945 8.518544 44 H 3.134926 8.552247 5.900720 8.602980 1.080376 45 H 9.178620 2.745571 11.343459 2.162023 9.655627 46 H 7.215395 4.024593 8.804391 2.146265 6.909478 47 H 10.891859 5.076193 13.183340 3.404404 10.994649 48 H 9.318933 5.884801 11.090365 3.404816 8.700914 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526057 8.390385 33 H 5.750883 4.818824 6.824253 6.056741 6.956191 34 H 7.015404 6.353451 8.221961 7.663065 8.508066 35 H 6.210155 4.757905 7.160897 5.938343 7.045188 36 H 7.669200 6.419467 8.737474 7.657832 8.733870 37 H 6.493512 5.652895 7.607492 6.899542 7.785956 38 H 6.944165 5.172123 7.784636 6.247530 7.483237 39 H 8.780652 6.968221 9.661181 8.040832 9.333627 40 H 11.149558 10.204548 12.379716 11.532018 12.556117 41 H 11.192496 9.447377 12.120997 10.522466 11.817598 42 H 9.263691 8.440857 10.375437 9.645434 10.549638 43 H 2.930438 4.299422 4.259046 5.300306 5.283875 44 H 9.809201 8.158546 10.519574 8.993290 10.147699 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270224 3.313878 0.000000 34 H 9.872171 2.594746 1.778499 0.000000 35 H 8.294521 3.058488 4.278977 4.728825 0.000000 36 H 10.021376 2.493458 4.742652 4.532188 1.775994 37 H 9.104881 2.475120 4.897100 4.856678 1.774472 38 H 8.649778 4.034890 2.569636 3.478564 3.478440 39 H 10.483962 4.302107 4.508538 4.618767 3.515525 40 H 13.915355 4.512836 6.141361 4.679012 6.467919 41 H 12.962918 5.792893 6.572438 6.160339 5.545475 42 H 11.829415 4.755467 3.633466 2.541231 6.740819 43 H 6.623982 5.157245 4.670315 5.287186 5.937308 44 H 11.132209 6.907460 4.774195 5.187606 7.119977 45 H 4.583850 6.829571 6.007243 7.069155 6.643135 46 H 4.598122 5.586610 4.273223 5.818324 3.954932 47 H 2.675287 8.948478 7.739523 9.080428 8.161429 48 H 2.675750 8.057721 6.507033 8.166145 6.183155 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143459 4.684455 2.397745 0.000000 40 H 4.979147 6.186087 6.023265 4.948233 0.000000 41 H 4.515224 6.282290 4.737421 2.494679 4.297680 42 H 6.246847 7.042604 4.523126 5.258041 4.312494 43 H 6.830870 5.624817 6.643502 8.317694 9.353751 44 H 7.182731 8.308136 3.710951 4.566089 6.818811 45 H 7.950151 6.656962 7.497067 9.292694 11.200918 46 H 5.626285 5.096631 4.213189 5.940950 9.436976 47 H 9.706090 8.494163 8.831140 10.722203 13.289953 48 H 7.927321 7.346530 6.302336 8.005915 11.860433 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462229 7.600858 0.000000 44 H 5.546835 4.165933 9.359524 0.000000 45 H 11.636228 9.358100 2.296348 10.332059 0.000000 46 H 8.423863 7.820552 4.765327 7.320313 4.294493 47 H 13.174207 11.229141 4.716380 11.492214 2.455401 48 H 10.457909 10.006368 6.316246 8.899154 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692162480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270881886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1993 882. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000559 -0.000003212 -0.000002010 2 9 0.000000330 -0.000002087 -0.000000392 3 9 -0.000000211 0.000001773 0.000000333 4 8 -0.000000166 0.000001408 0.000000624 5 7 0.000000419 -0.000000907 0.000002944 6 7 0.000000129 -0.000000311 -0.000001553 7 7 -0.000000165 0.000000598 0.000003954 8 7 0.000000210 -0.000000511 0.000005099 9 7 -0.000000182 0.000001832 -0.000000395 10 6 -0.000000040 0.000000198 0.000000033 11 6 0.000000015 -0.000000458 -0.000001673 12 6 0.000000192 -0.000001161 0.000001474 13 6 -0.000000033 0.000000555 0.000000216 14 6 -0.000000219 0.000001129 -0.000002721 15 6 0.000000043 -0.000001024 -0.000001660 16 6 -0.000000047 -0.000000574 -0.000000172 17 6 -0.000000296 0.000002108 0.000000494 18 6 0.000000229 -0.000001468 -0.000001590 19 6 0.000000160 -0.000000188 0.000000039 20 6 -0.000000422 0.000002589 0.000000531 21 6 0.000000241 -0.000001594 0.000003675 22 6 0.000000358 -0.000002831 -0.000001955 23 6 -0.000000332 0.000001387 0.000000200 24 6 0.000000042 -0.000000685 -0.000001378 25 6 -0.000000059 0.000000527 0.000004772 26 6 0.000000180 -0.000001564 -0.000001698 27 6 -0.000000111 0.000000757 -0.000000613 28 6 0.000000261 -0.000000913 -0.000001551 29 6 -0.000000302 0.000001540 -0.000000491 30 6 -0.000000122 0.000000557 -0.000000747 31 6 -0.000000344 0.000001233 -0.000000528 32 1 0.000000130 -0.000001245 -0.000002026 33 1 0.000000233 -0.000001348 0.000001457 34 1 0.000000425 -0.000002323 0.000000965 35 1 -0.000000335 0.000001980 -0.000002513 36 1 -0.000000289 0.000001581 -0.000002792 37 1 -0.000000160 0.000000649 -0.000004024 38 1 -0.000000273 0.000001576 0.000001719 39 1 -0.000000520 0.000003044 0.000000643 40 1 0.000000146 -0.000001091 -0.000000277 41 1 -0.000000584 0.000003787 0.000000758 42 1 0.000000516 -0.000002667 0.000003347 43 1 0.000000570 -0.000003943 -0.000002046 44 1 -0.000000144 0.000001465 0.000005922 45 1 0.000000424 -0.000002773 -0.000002331 46 1 -0.000000247 0.000001553 -0.000000345 47 1 0.000000216 -0.000001642 -0.000001847 48 1 -0.000000425 0.000002692 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 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= -1.00D-11 DEPred=-1.52D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00230 0.00317 0.00357 0.00442 0.00590 Eigenvalues --- 0.00783 0.00962 0.01178 0.01458 0.01501 Eigenvalues --- 0.01719 0.01843 0.01942 0.02098 0.02103 Eigenvalues --- 0.02151 0.02163 0.02188 0.02196 0.02205 Eigenvalues --- 0.02214 0.02215 0.02217 0.02235 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02323 0.02474 Eigenvalues --- 0.02513 0.02596 0.02780 0.03377 0.03886 Eigenvalues --- 0.04922 0.05107 0.05345 0.05590 0.05616 Eigenvalues --- 0.05689 0.05935 0.06505 0.06516 0.06822 Eigenvalues --- 0.07649 0.08220 0.08301 0.09316 0.12405 Eigenvalues --- 0.14602 0.15139 0.15602 0.15944 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16028 0.16087 0.16147 0.16326 0.17082 Eigenvalues --- 0.17479 0.19338 0.19972 0.21957 0.22211 Eigenvalues --- 0.22757 0.23002 0.23339 0.23938 0.23974 Eigenvalues --- 0.24207 0.24763 0.24824 0.24986 0.25136 Eigenvalues --- 0.25322 0.25680 0.25899 0.26502 0.27361 Eigenvalues --- 0.28247 0.28954 0.29522 0.30298 0.31789 Eigenvalues --- 0.32413 0.32793 0.33590 0.34510 0.34545 Eigenvalues --- 0.34555 0.34679 0.34736 0.34861 0.35060 Eigenvalues --- 0.35453 0.35488 0.35547 0.35583 0.35658 Eigenvalues --- 0.35707 0.35735 0.35995 0.36056 0.36256 Eigenvalues --- 0.36393 0.40274 0.41466 0.42026 0.42651 Eigenvalues --- 0.42987 0.43462 0.44442 0.45744 0.46367 Eigenvalues --- 0.46654 0.46846 0.47392 0.47731 0.47810 Eigenvalues --- 0.48069 0.49138 0.49747 0.50252 0.51868 Eigenvalues --- 0.52629 0.53702 0.54844 0.56315 0.60995 Eigenvalues --- 0.64908 0.65571 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.55481488D-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= 2.29970410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 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A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03713 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97175 -0.00000 0.00000 -0.00001 -0.00001 1.97174 D14 -2.22567 -0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 0.00001 0.00001 -3.02862 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 -0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98441 0.00000 0.00000 0.00000 0.00000 -2.98441 D33 -2.98850 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 -0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 0.00000 0.00000 0.00000 1.22809 D36 1.17814 -0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93424 -0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 0.00000 0.00000 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 0.00000 0.00000 0.00001 0.00001 -0.85244 D41 -2.95949 0.00000 0.00000 0.00001 0.00001 -2.95948 D42 -2.99692 -0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 0.00000 0.00000 1.20218 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 -0.00000 0.00000 0.00000 0.00000 -3.06856 D49 0.06724 -0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 -0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16918 -0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11849 0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93035 0.00000 0.00000 0.00001 0.00001 1.93037 D64 -1.22093 0.00000 0.00000 0.00001 0.00001 -1.22092 D65 -2.17152 0.00000 0.00000 0.00001 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-0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92715 0.00000 0.00000 0.00005 0.00005 -2.92709 D90 0.21612 0.00000 0.00000 0.00005 0.00005 0.21617 D91 0.22930 0.00000 0.00000 0.00006 0.00006 0.22936 D92 -2.91062 0.00000 0.00000 0.00006 0.00006 -2.91057 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.029207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705537 2.595688 2 9 0 -3.549865 -0.990119 1.769170 3 9 0 -6.992503 -0.954784 -1.395896 4 8 0 -0.814894 0.233601 -1.268208 5 7 0 -2.115214 2.018410 0.699898 6 7 0 1.554679 -1.054361 0.250364 7 7 0 -1.846374 2.725118 -0.422554 8 7 0 -3.654810 3.571694 0.625251 9 7 0 8.629480 0.996611 -1.668679 10 6 0 -1.513364 -0.223576 -0.136422 11 6 0 -0.879282 -1.582874 0.286748 12 6 0 -1.363347 0.816528 1.001552 13 6 0 -2.998599 -0.432829 -0.467603 14 6 0 -0.818255 -2.562410 -0.889773 15 6 0 0.488378 -1.411237 0.896980 16 6 0 -3.943182 -0.800826 0.488946 17 6 0 -3.470800 -0.251726 -1.767523 18 6 0 2.657451 -0.985970 1.075779 19 6 0 -5.286569 -0.982317 0.210840 20 6 0 -4.810216 -0.423503 -2.099744 21 6 0 -3.199273 2.529232 1.301080 22 6 0 2.415494 -1.303192 2.383779 23 6 0 -5.696056 -0.785863 -1.098643 24 6 0 3.952191 -0.574304 0.499656 25 6 0 -2.796609 3.644120 -0.421172 26 6 0 5.150546 -0.725521 1.208336 27 6 0 3.987686 -0.017243 -0.784449 28 6 0 6.355414 -0.321167 0.656526 29 6 0 5.187289 0.388602 -1.347580 30 6 0 6.376827 0.239179 -0.626058 31 6 0 7.622634 0.657836 -1.202979 32 1 0 -1.531815 -1.999882 1.058744 33 1 0 -0.308643 1.079694 1.102030 34 1 0 -1.729306 0.428595 1.951056 35 1 0 -0.158119 -2.178136 -1.668075 36 1 0 -1.813815 -2.713998 -1.313564 37 1 0 -0.436528 -3.528280 -0.550779 38 1 0 -1.009721 1.181071 -1.368041 39 1 0 -2.757249 0.025030 -2.533760 40 1 0 -5.983814 -1.264671 0.989159 41 1 0 -5.164369 -0.280501 -3.113276 42 1 0 -3.607929 2.119683 2.213436 43 1 0 3.100205 -1.310090 3.218783 44 1 0 -2.865136 4.390453 -1.199314 45 1 0 5.151561 -1.173632 2.195728 46 1 0 3.060952 0.095240 -1.334425 47 1 0 7.278861 -0.442966 1.210983 48 1 0 5.206602 0.821633 -2.341222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072913 3.500402 6.084421 2.958009 0.000000 6 N 2.560174 5.326093 8.704850 3.095122 4.807507 7 N 5.961452 4.637728 6.400915 2.826081 1.353369 8 N 7.157599 4.704222 5.976139 4.774220 2.188292 9 N 9.348759 12.810243 15.745751 9.483604 11.050008 10 C 3.851414 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111422 6.371598 2.391990 3.829813 12 C 3.662643 2.938379 6.369670 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855170 14 C 3.921317 4.123563 6.400154 2.821508 5.019270 15 C 1.745436 4.152765 7.837678 3.015302 4.310454 16 C 5.233187 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745669 3.616531 18 C 2.534640 6.245925 9.961514 4.363348 5.652072 19 C 6.540926 2.333366 2.343623 4.864352 4.393294 20 C 7.397919 4.108289 2.353728 4.133502 4.589551 21 C 5.940799 3.567612 5.813832 4.190040 1.340725 22 C 1.715843 6.005103 10.144838 5.112157 5.864794 23 C 7.495834 3.587787 1.340772 4.989369 4.890923 24 C 3.982047 7.620067 11.114145 5.148122 6.601188 25 C 7.097669 5.180846 6.301233 4.034391 2.089026 26 C 4.706722 8.722482 12.421281 6.529905 7.783247 27 C 4.968614 8.017614 11.037092 4.833396 6.602467 28 C 6.080643 9.989996 13.519644 7.444842 8.787891 29 C 6.287031 9.378318 12.253748 6.004708 7.757254 30 C 6.760104 10.285305 13.444596 7.220335 8.777162 31 C 8.191296 11.677934 14.705101 8.448438 10.014878 32 H 2.775944 2.365767 6.077549 3.304108 4.076248 33 H 3.336566 3.903168 7.419752 2.567137 2.075234 34 H 3.342412 2.315224 6.388824 3.352288 2.059572 35 H 4.387232 4.972924 6.948343 2.531348 5.200819 36 H 4.788418 3.935591 5.469956 3.112594 5.151753 37 H 3.828411 4.638674 7.093512 3.848327 5.928571 38 H 5.213360 4.583502 6.352663 0.972431 2.489905 39 H 6.456331 4.491545 4.493567 2.327631 3.852573 40 H 6.947510 2.570585 2.608059 5.835946 5.082161 41 H 8.350632 5.191191 2.597330 4.752527 5.396539 42 H 5.819451 3.141912 5.825373 4.845637 2.128204 43 H 2.452851 6.813749 11.103344 6.151753 6.680141 44 H 8.044379 6.183147 6.756135 4.635478 3.129852 45 H 4.440705 8.713807 12.665937 7.041146 8.076674 46 H 4.896768 7.383306 10.108328 3.878880 5.884705 47 H 6.781883 10.856899 14.516529 8.491937 9.724620 48 H 7.107952 9.841417 12.363958 6.144555 8.018085 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611965 10.690373 12.759191 0.000000 10 C 3.201983 2.981201 4.423801 10.330244 0.000000 11 C 2.490947 4.471820 5.864104 10.044600 1.558469 12 C 3.546743 2.429837 3.603241 10.345006 1.548970 13 C 4.651249 3.361886 4.202517 11.777015 1.536031 14 C 3.033964 5.406780 6.925936 10.125858 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508873 4.202347 4.384139 12.882467 2.574553 17 C 5.474626 3.648191 4.514174 12.164904 2.548105 18 C 1.379164 6.025082 7.798713 6.864969 4.409804 19 C 6.841742 5.097176 4.855244 14.181155 3.864371 20 C 6.814168 4.638010 4.972139 13.521389 3.842375 21 C 6.045346 2.199915 1.323249 12.291777 3.533646 22 C 2.313953 6.501254 7.981575 7.766925 4.790919 23 C 7.380045 5.253963 5.111438 14.447253 4.328620 24 C 2.457777 6.734985 8.664384 5.389478 5.513610 25 C 6.438975 1.321936 1.355270 11.794960 4.084957 26 C 3.735787 7.970169 9.815312 4.831763 6.816745 27 C 2.840066 6.456607 8.560110 4.832805 5.542929 28 C 4.873355 8.815531 10.740574 3.509201 7.909232 29 C 4.222727 7.469095 9.602440 3.510193 6.836696 30 C 5.068971 8.593156 10.644490 2.595228 7.918901 31 C 6.470232 9.723416 11.790409 1.159907 9.240178 32 H 3.327752 4.961735 5.978084 10.939365 2.141033 33 H 2.958293 2.719631 4.199312 9.358086 2.164169 34 H 3.984478 3.304807 3.917193 10.987700 2.197617 35 H 2.806591 5.333237 7.109623 9.343496 2.828949 36 H 4.067803 5.511709 6.830680 11.088604 2.770945 37 H 3.275212 6.411637 7.883529 10.193961 3.500334 38 H 3.767299 1.994496 4.084702 9.645652 1.934832 39 H 5.244917 3.546457 4.833611 11.460799 2.712247 40 H 7.577528 5.918595 5.380253 15.024176 4.726070 41 H 7.553710 5.223296 5.576268 13.927962 4.711129 42 H 6.370300 3.227704 2.152410 12.887446 3.924270 43 H 3.356420 7.349209 8.728600 7.731819 5.807144 44 H 7.161168 2.101088 2.150114 11.994359 4.924052 45 H 4.090993 8.427737 10.126041 5.633783 7.124799 46 H 2.470223 5.641774 7.812012 5.650902 4.739327 47 H 5.836339 9.796689 11.662151 3.491275 8.897576 48 H 4.855122 7.553080 9.741018 3.492710 7.149234 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898751 3.870190 2.494989 0.000000 16 C 3.168591 3.087742 1.393788 3.843074 4.491973 17 C 3.564821 3.640096 1.394835 3.625701 4.911123 18 C 3.672512 4.406963 5.888879 4.292911 2.217589 19 C 4.448664 4.387795 2.448884 4.865581 5.831361 20 C 4.742545 4.799649 2.438428 4.687720 6.166934 21 C 4.829146 2.528576 3.455765 6.032737 5.411965 22 C 3.915522 4.547901 6.180640 4.770630 2.436396 23 C 5.075022 5.074529 2.792690 5.195449 6.528463 24 C 4.940211 5.517360 7.019195 5.351657 3.585572 25 C 5.612376 3.474718 4.082214 6.531041 6.171329 26 C 6.159806 6.697125 8.324842 6.588080 4.722601 27 C 5.223605 5.702503 7.005804 5.439305 4.124995 28 C 7.353194 7.809780 9.421979 7.673052 5.972285 29 C 6.584909 6.972257 8.273927 6.707057 5.509740 30 C 7.536857 7.930494 9.400814 7.725778 6.302170 31 C 8.917547 9.253810 10.702379 9.039728 7.719359 32 H 1.093467 2.822024 2.633789 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182333 2.623362 34 H 2.745627 1.089025 2.864099 4.224504 3.068253 35 H 2.166967 4.188973 3.543382 1.090504 2.754196 36 H 2.171127 4.245857 2.706122 1.092574 3.447286 37 H 2.163813 4.705963 4.019073 1.092491 2.726413 38 H 3.224087 2.423410 2.714976 3.778763 3.754288 39 H 3.750651 3.881735 2.129998 3.627291 4.936287 40 H 5.162449 5.067570 3.424270 5.647789 6.474508 41 H 5.623016 5.708157 3.422477 5.388857 7.022411 42 H 4.986639 2.864441 3.751609 6.271697 5.565984 43 H 4.950510 5.418663 7.180141 5.814023 3.496090 44 H 6.467815 4.457815 4.880293 7.254505 7.021404 45 H 6.338987 6.915983 8.606232 6.862049 4.846492 46 H 4.579271 5.054847 6.143973 4.723248 3.723813 47 H 8.289084 8.736015 10.413642 8.629514 6.866354 48 H 7.051657 7.371458 8.509374 7.060974 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795509 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507456 4.150154 6.834371 4.228050 4.783241 22 C 6.653986 7.279241 1.367493 8.009145 8.549078 23 C 2.365001 2.384212 8.634190 1.386009 1.384998 24 C 7.898630 7.768202 1.475717 9.252275 9.141084 25 C 4.679797 4.176699 7.309266 5.291811 4.839192 26 C 9.122450 9.132788 2.510165 10.487818 10.500066 27 C 8.070577 7.526649 2.483628 9.377302 8.904950 28 C 10.311122 10.121033 3.780564 11.669255 11.501252 29 C 9.388987 8.691886 3.763269 10.677537 10.058597 30 C 10.432039 9.925708 4.269777 11.757009 11.303134 31 C 11.779576 11.144967 5.705074 13.089557 12.511964 32 H 2.752653 3.847531 4.310250 3.981527 4.817565 33 H 4.137886 4.472835 3.614605 5.461306 5.724956 34 H 2.924122 4.162147 4.691560 4.203944 5.160142 35 H 4.569073 3.833380 4.108215 5.591181 4.990700 36 H 3.382820 3.002409 5.356049 4.169238 3.852644 37 H 4.562528 4.628507 4.322238 5.530361 5.582838 38 H 3.997688 2.875657 4.910853 5.046241 4.189727 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409724 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408171 4.635776 7.084796 4.055937 5.149448 43 H 7.571041 8.316338 2.212137 8.915892 9.573272 44 H 5.564331 4.715879 8.036226 6.059581 5.269562 45 H 9.261018 9.534274 2.740454 10.626898 10.874318 46 H 7.292841 6.555284 2.672249 8.557458 7.925282 47 H 11.250941 11.156312 4.655166 12.616705 12.534237 48 H 9.713948 8.762337 4.630496 10.948694 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794002 8.842632 0.000000 24 C 7.836942 2.538235 9.782024 0.000000 25 C 2.090758 7.714251 5.337650 8.011825 0.000000 26 C 8.962226 3.032471 11.089390 1.400410 9.214463 27 C 7.904831 3.763393 9.719278 1.400180 7.717786 28 C 9.991610 4.412567 12.187472 2.421603 10.032171 29 C 9.051636 4.946519 10.949362 2.421763 8.671750 30 C 10.032941 5.208665 12.125533 2.794252 9.787110 31 C 11.264373 6.620028 13.397114 4.229572 10.866910 32 H 4.832392 4.221652 4.844488 5.693784 5.970311 33 H 3.239834 3.839525 6.111259 4.610128 3.884122 34 H 2.644986 4.512837 5.148852 5.949099 4.135965 35 H 6.342225 4.879194 5.738590 4.915891 6.512685 36 H 6.020575 5.792044 4.340010 6.411933 6.495222 37 H 6.910543 4.657970 5.956815 5.393538 7.551828 38 H 3.706196 5.655070 5.089512 5.584820 3.186870 39 H 4.601349 7.259727 3.369524 7.387652 4.190751 40 H 4.716425 8.514390 2.161245 9.971982 6.020261 41 H 5.589521 9.419014 2.144021 9.810773 5.315672 42 H 1.080335 6.930131 4.875689 8.206706 3.150129 43 H 7.622427 1.079864 9.812705 2.942943 8.518561 44 H 3.134926 8.552263 5.900719 8.602980 1.080376 45 H 9.178673 2.745580 11.343458 2.162023 9.655689 46 H 7.215305 4.024584 8.804381 2.146265 6.909386 47 H 10.891895 5.076198 13.183339 3.404404 10.994695 48 H 9.318852 5.884794 11.090356 3.404816 8.700829 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526062 8.390385 33 H 5.750900 4.818768 6.824261 6.056687 6.956167 34 H 7.015410 6.353406 8.221961 7.663020 8.508042 35 H 6.210133 4.757936 7.160881 5.938371 7.045192 36 H 7.669182 6.419492 8.737459 7.657855 8.733873 37 H 6.493485 5.652934 7.607472 6.899578 7.785963 38 H 6.944185 5.172100 7.784652 6.247508 7.483234 39 H 8.780650 6.968215 9.661179 8.040826 9.333623 40 H 11.149561 10.204538 12.379717 11.532008 12.556112 41 H 11.192490 9.447373 12.120992 10.522461 11.817593 42 H 9.263708 8.440802 10.375448 9.645379 10.549615 43 H 2.930446 4.299412 4.259051 5.300296 5.283870 44 H 9.809237 8.158497 10.519603 8.993238 10.147688 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270199 3.313882 0.000000 34 H 9.872146 2.594749 1.778499 0.000000 35 H 8.294526 3.058489 4.278971 4.728824 0.000000 36 H 10.021380 2.493457 4.742651 4.532193 1.775994 37 H 9.104890 2.475120 4.897097 4.856677 1.774472 38 H 8.649773 4.034889 2.569638 3.478567 3.478436 39 H 10.483958 4.302097 4.508543 4.618777 3.515512 40 H 13.915349 4.512834 6.141365 4.679021 6.467923 41 H 12.962914 5.792880 6.572443 6.160352 5.545463 42 H 11.829388 4.755458 3.633468 2.541229 6.740813 43 H 6.623977 5.157246 4.670327 5.287185 5.937302 44 H 11.132195 6.907456 4.774198 5.187607 7.119974 45 H 4.583850 6.829563 6.007286 7.069182 6.643094 46 H 4.598123 5.586618 4.273130 5.818255 3.954995 47 H 2.675285 8.948474 7.739547 9.080441 8.161401 48 H 2.675750 8.057728 6.506959 8.166086 6.183201 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813985 0.000000 39 H 3.143440 4.684439 2.397745 0.000000 40 H 4.979154 6.186091 6.023259 4.948233 0.000000 41 H 4.515205 6.282271 4.737418 2.494677 4.297680 42 H 6.246843 7.042596 4.523125 5.258051 4.312486 43 H 6.830865 5.624806 6.643518 8.317695 9.353753 44 H 7.182725 8.308133 3.710952 4.566104 6.818797 45 H 7.950115 6.656907 7.497098 9.292692 11.200923 46 H 5.626332 5.096702 4.213139 5.940942 9.436960 47 H 9.706065 8.494128 8.831164 10.722202 13.289958 48 H 7.927359 7.346588 6.302297 8.005908 11.860418 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462227 7.600863 0.000000 44 H 5.546849 4.165934 9.359544 0.000000 45 H 11.636220 9.358146 2.296372 10.332124 0.000000 46 H 8.423859 7.820465 4.765312 7.320221 4.294493 47 H 13.174201 11.229171 4.716390 11.492265 2.455403 48 H 10.457906 10.006288 6.316233 8.899067 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695687506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274406621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3029 1922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000281 -0.000003037 -0.000002235 2 9 0.000000299 -0.000002056 -0.000000357 3 9 -0.000000500 0.000001777 0.000000234 4 8 -0.000000389 0.000001645 0.000000375 5 7 -0.000000402 -0.000000721 0.000002899 6 7 -0.000000152 -0.000000492 -0.000001174 7 7 0.000000211 0.000000378 0.000003371 8 7 0.000000288 -0.000001000 0.000004989 9 7 -0.000000586 0.000001728 -0.000000263 10 6 0.000000021 0.000000057 0.000000412 11 6 0.000000105 -0.000000223 -0.000001544 12 6 0.000000318 -0.000001267 0.000001052 13 6 -0.000000209 0.000000623 0.000000041 14 6 -0.000000232 0.000000945 -0.000002921 15 6 0.000000338 -0.000001162 -0.000001710 16 6 0.000000438 -0.000000468 0.000000047 17 6 -0.000000379 0.000002271 0.000000456 18 6 0.000000178 -0.000001174 -0.000001532 19 6 -0.000000379 -0.000000168 -0.000000354 20 6 -0.000000410 0.000002519 0.000000512 21 6 0.000000535 -0.000001462 0.000003850 22 6 0.000000605 -0.000003071 -0.000001869 23 6 0.000000164 0.000001372 0.000000520 24 6 0.000000187 -0.000000784 -0.000001311 25 6 0.000000010 0.000000512 0.000005409 26 6 0.000000278 -0.000001517 -0.000001905 27 6 -0.000000207 0.000000942 -0.000000753 28 6 -0.000000166 -0.000000971 -0.000001490 29 6 -0.000000124 0.000001367 -0.000000226 30 6 -0.000000115 0.000000660 -0.000000932 31 6 0.000000175 0.000001368 -0.000000688 32 1 0.000000269 -0.000001357 -0.000001916 33 1 0.000000261 -0.000001310 0.000001493 34 1 0.000000287 -0.000002335 0.000000915 35 1 -0.000000394 0.000001950 -0.000002380 36 1 -0.000000331 0.000001552 -0.000002806 37 1 -0.000000160 0.000000611 -0.000004067 38 1 -0.000000124 0.000001747 0.000001706 39 1 -0.000000413 0.000003069 0.000000706 40 1 0.000000258 -0.000001120 -0.000000209 41 1 -0.000000620 0.000003806 0.000000786 42 1 0.000000322 -0.000002513 0.000003338 43 1 0.000000663 -0.000003927 -0.000002078 44 1 -0.000000154 0.000001452 0.000005910 45 1 0.000000377 -0.000002767 -0.000002171 46 1 -0.000000257 0.000001467 -0.000000392 47 1 0.000000265 -0.000001593 -0.000001778 48 1 -0.000000432 0.000002676 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000085 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= 1.14D-11 DEPred=-2.03D-11 R=-5.60D-01 Trust test=-5.60D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00200 0.00312 0.00349 0.00471 0.00585 Eigenvalues --- 0.00782 0.00955 0.01195 0.01453 0.01501 Eigenvalues --- 0.01723 0.01843 0.01941 0.02097 0.02103 Eigenvalues --- 0.02151 0.02163 0.02186 0.02196 0.02205 Eigenvalues --- 0.02214 0.02215 0.02216 0.02238 0.02252 Eigenvalues --- 0.02262 0.02277 0.02288 0.02324 0.02473 Eigenvalues --- 0.02514 0.02599 0.02778 0.03344 0.03895 Eigenvalues --- 0.04925 0.05137 0.05327 0.05571 0.05616 Eigenvalues --- 0.05688 0.05924 0.06498 0.06510 0.06859 Eigenvalues --- 0.07650 0.08287 0.08361 0.09309 0.12415 Eigenvalues --- 0.14526 0.15227 0.15695 0.15949 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16087 0.16151 0.16331 0.17077 Eigenvalues --- 0.17517 0.19313 0.19981 0.21955 0.22132 Eigenvalues --- 0.22765 0.22909 0.23336 0.23933 0.24014 Eigenvalues --- 0.24207 0.24767 0.24842 0.24989 0.25154 Eigenvalues --- 0.25325 0.25687 0.25886 0.26521 0.27292 Eigenvalues --- 0.28266 0.28929 0.29536 0.30548 0.31786 Eigenvalues --- 0.32411 0.32897 0.33381 0.34513 0.34549 Eigenvalues --- 0.34569 0.34679 0.34856 0.34869 0.35058 Eigenvalues --- 0.35463 0.35487 0.35555 0.35586 0.35654 Eigenvalues --- 0.35707 0.35732 0.35999 0.36061 0.36244 Eigenvalues --- 0.36368 0.40225 0.41598 0.42025 0.42667 Eigenvalues --- 0.43048 0.43467 0.44345 0.45736 0.46335 Eigenvalues --- 0.46715 0.46885 0.47404 0.47727 0.47818 Eigenvalues --- 0.48078 0.49088 0.49743 0.50203 0.51922 Eigenvalues --- 0.52619 0.53680 0.54841 0.56315 0.61014 Eigenvalues --- 0.64972 0.65455 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.43485604D-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= 2.00044733D-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 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 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A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -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 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.518909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705523 2.595684 2 9 0 -3.549864 -0.990157 1.769159 3 9 0 -6.992504 -0.954770 -1.395907 4 8 0 -0.814895 0.233616 -1.268202 5 7 0 -2.115228 2.018402 0.699915 6 7 0 1.554684 -1.054363 0.250359 7 7 0 -1.846382 2.725120 -0.422529 8 7 0 -3.654820 3.571689 0.625279 9 7 0 8.629489 0.996582 -1.668694 10 6 0 -1.513365 -0.223575 -0.136420 11 6 0 -0.879278 -1.582874 0.286740 12 6 0 -1.363358 0.816520 1.001563 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818249 -2.562402 -0.889788 15 6 0 0.488381 -1.411236 0.896973 16 6 0 -3.943182 -0.800843 0.488938 17 6 0 -3.470802 -0.251701 -1.767522 18 6 0 2.657453 -0.985964 1.075777 19 6 0 -5.286569 -0.982331 0.210829 20 6 0 -4.810218 -0.423473 -2.099746 21 6 0 -3.199287 2.529220 1.301100 22 6 0 2.415493 -1.303178 2.383778 23 6 0 -5.696056 -0.785853 -1.098651 24 6 0 3.952196 -0.574304 0.499652 25 6 0 -2.796615 3.644125 -0.421140 26 6 0 5.150540 -0.725451 1.208364 27 6 0 3.987703 -0.017320 -0.784486 28 6 0 6.355409 -0.321104 0.656552 29 6 0 5.187307 0.388516 -1.347619 30 6 0 6.376835 0.239163 -0.626066 31 6 0 7.622644 0.657812 -1.202990 32 1 0 -1.531808 -1.999890 1.058733 33 1 0 -0.308656 1.079689 1.102051 34 1 0 -1.729323 0.428576 1.951060 35 1 0 -0.158115 -2.178120 -1.668087 36 1 0 -1.813809 -2.713989 -1.313580 37 1 0 -0.436519 -3.528273 -0.550802 38 1 0 -1.009718 1.181088 -1.368021 39 1 0 -2.757251 0.025071 -2.533753 40 1 0 -5.983812 -1.264701 0.989143 41 1 0 -5.164372 -0.280452 -3.113274 42 1 0 -3.607948 2.119664 2.213451 43 1 0 3.100201 -1.310074 3.218784 44 1 0 -2.865139 4.390465 -1.199275 45 1 0 5.151548 -1.173498 2.195785 46 1 0 3.060977 0.095109 -1.334487 47 1 0 7.278849 -0.442847 1.211035 48 1 0 5.206630 0.821485 -2.341288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601448 4.266525 6.292171 0.000000 5 N 5.072895 3.500413 6.084409 2.958007 0.000000 6 N 2.560173 5.326094 8.704856 3.095129 4.807519 7 N 5.961432 4.637740 6.400907 2.826078 1.353370 8 N 7.157581 4.704245 5.976132 4.774220 2.188291 9 N 9.348762 12.810254 15.745757 9.483613 11.050040 10 C 3.851405 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111415 6.371604 2.391992 3.829814 12 C 3.662627 2.938383 6.369663 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123551 6.400161 2.821511 5.019270 15 C 1.745436 4.152762 7.837684 3.015302 4.310455 16 C 5.233181 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245925 9.961519 4.363349 5.652077 19 C 6.540923 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589534 21 C 5.940782 3.567633 5.813822 4.190040 1.340725 22 C 1.715843 6.005099 10.144841 5.112152 5.864787 23 C 7.495834 3.587786 1.340772 4.989368 4.890911 24 C 3.982048 7.620071 11.114150 5.148126 6.601202 25 C 7.097648 5.180865 6.301228 4.034389 2.089026 26 C 4.706722 8.722476 12.421285 6.529901 7.783228 27 C 4.968618 8.017632 11.037100 4.833415 6.602528 28 C 6.080643 9.989993 13.519649 7.444841 8.787882 29 C 6.287034 9.378337 12.253756 6.004726 7.757316 30 C 6.760107 10.285314 13.444603 7.220343 8.777190 31 C 8.191299 11.677945 14.705107 8.448447 10.014909 32 H 2.775942 2.365759 6.077559 3.304109 4.076248 33 H 3.336543 3.903169 7.419746 2.567142 2.075234 34 H 3.342401 2.315224 6.388810 3.352288 2.059571 35 H 4.387240 4.972914 6.948348 2.531352 5.200819 36 H 4.788424 3.935576 5.469964 3.112597 5.151750 37 H 3.828427 4.638660 7.093522 3.848330 5.928572 38 H 5.213342 4.583508 6.352668 0.972432 2.489901 39 H 6.456330 4.491545 4.493568 2.327629 3.852553 40 H 6.947506 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597329 4.752526 5.396519 42 H 5.819441 3.141936 5.825360 4.845640 2.128205 43 H 2.452851 6.813745 11.103346 6.151747 6.680131 44 H 8.044357 6.183166 6.756133 4.635476 3.129851 45 H 4.440703 8.713793 12.665941 7.041137 8.076626 46 H 4.896774 7.383335 10.108338 3.878913 5.884807 47 H 6.781881 10.856891 14.516532 8.491932 9.724591 48 H 7.107957 9.841443 12.363967 6.144581 8.018175 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977095 2.255001 0.000000 9 N 7.611965 10.690400 12.759222 0.000000 10 C 3.201989 2.981201 4.423804 10.330254 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546756 2.429836 3.603241 10.345033 1.548969 13 C 4.651255 3.361885 4.202521 11.777024 1.536031 14 C 3.033962 5.406781 6.925940 10.125849 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508876 4.202351 4.384151 12.882475 2.574552 17 C 5.474634 3.648178 4.514163 12.164910 2.548105 18 C 1.379164 6.025081 7.798715 6.864971 4.409806 19 C 6.841746 5.097178 4.855252 14.181163 3.864371 20 C 6.814175 4.637997 4.972125 13.521394 3.842375 21 C 6.045358 2.199915 1.323248 12.291810 3.533649 22 C 2.313953 6.501240 7.981563 7.766929 4.790915 23 C 7.380051 5.253957 5.111434 14.447259 4.328620 24 C 2.457777 6.734993 8.664395 5.389479 5.513616 25 C 6.438983 1.321936 1.355270 11.794988 4.084960 26 C 3.735792 7.970143 9.815283 4.831764 6.816741 27 C 2.840061 6.456666 8.560175 4.832805 5.542949 28 C 4.873359 8.815514 10.740555 3.509203 7.909231 29 C 4.222723 7.469157 9.602507 3.510192 6.836715 30 C 5.068972 8.593179 10.644516 2.595227 7.918911 31 C 6.470232 9.723443 11.790439 1.159907 9.240188 32 H 3.327750 4.961735 5.978090 10.939363 2.141034 33 H 2.958309 2.719630 4.199308 9.358119 2.164170 34 H 3.984494 3.304806 3.917192 10.987732 2.197615 35 H 2.806590 5.333238 7.109626 9.343486 2.828950 36 H 4.067802 5.511709 6.830684 11.088595 2.770944 37 H 3.275208 6.411637 7.883533 10.193945 3.500335 38 H 3.767301 1.994491 4.084702 9.645661 1.934833 39 H 5.244925 3.546436 4.833592 11.460803 2.712246 40 H 7.577530 5.918599 5.380267 15.024183 4.726070 41 H 7.553719 5.223277 5.576246 13.927966 4.711129 42 H 6.370317 3.227705 2.152409 12.887484 3.924276 43 H 3.356420 7.349193 8.728585 7.731826 5.807139 44 H 7.161174 2.101088 2.150113 11.994385 4.924054 45 H 4.091003 8.427681 10.125977 5.633784 7.124788 46 H 2.470211 5.641879 7.812121 5.650900 4.739360 47 H 5.836344 9.796652 11.662107 3.491278 8.897570 48 H 4.855116 7.553174 9.741121 3.492708 7.149261 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843069 4.491973 17 C 3.564829 3.640088 1.394835 3.625713 4.911128 18 C 3.672513 4.406970 5.888881 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865580 5.831363 20 C 4.742553 4.799639 2.438428 4.687732 6.166940 21 C 4.829150 2.528576 3.455767 6.032740 5.411969 22 C 3.915522 4.547896 6.180639 4.770636 2.436396 23 C 5.075027 5.074521 2.792690 5.195455 6.528467 24 C 4.940211 5.517374 7.019199 5.351655 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171328 26 C 6.159811 6.697113 8.324841 6.588101 4.722605 27 C 5.223599 5.702554 7.005818 5.439274 4.124992 28 C 7.353198 7.809776 9.421979 7.673067 5.972287 29 C 6.584905 6.972307 8.273941 6.707028 5.509738 30 C 7.536857 7.930518 9.400823 7.725772 6.302171 31 C 8.917547 9.253836 10.702388 9.039720 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623363 34 H 2.745627 1.089025 2.864092 4.224503 3.068260 35 H 2.166967 4.188975 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726416 38 H 3.224087 2.423407 2.714982 3.778768 3.754283 39 H 3.750660 3.881725 2.129997 3.627308 4.936292 40 H 5.162448 5.067566 3.424270 5.647784 6.474508 41 H 5.623026 5.708146 3.422477 5.388875 7.022419 42 H 4.986646 2.864444 3.751611 6.271703 5.565993 43 H 4.950510 5.418656 7.180139 5.814029 3.496090 44 H 6.467817 4.457815 4.880298 7.254509 7.021401 45 H 6.338999 6.915948 8.606227 6.862090 4.846500 46 H 4.579259 5.054929 6.143995 4.723189 3.723807 47 H 8.289091 8.735996 10.413639 8.629540 6.866358 48 H 7.051649 7.371528 8.509394 7.060928 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795513 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507465 4.150143 6.834376 4.228053 4.783226 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634194 1.386008 1.384998 24 C 7.898634 7.768207 1.475717 9.252280 9.141089 25 C 4.679808 4.176689 7.309264 5.291819 4.839180 26 C 9.122447 9.132791 2.510165 10.487818 10.500071 27 C 8.070592 7.526658 2.483629 9.377314 8.904958 28 C 10.311121 10.121036 3.780564 11.669257 11.501256 29 C 9.389001 8.691896 3.763270 10.677550 10.058605 30 C 10.432047 9.925716 4.269779 11.757017 11.303140 31 C 11.779585 11.144974 5.705076 13.089566 12.511970 32 H 2.752654 3.847542 4.310249 3.981532 4.817577 33 H 4.137885 4.472831 3.614612 5.461302 5.724951 34 H 2.924114 4.162136 4.691573 4.203934 5.160129 35 H 4.569068 3.833390 4.108217 5.591179 4.990709 36 H 3.382813 3.002424 5.356051 4.169235 3.852659 37 H 4.562523 4.628521 4.322241 5.530360 5.582853 38 H 3.997694 2.875660 4.910846 5.046247 4.189730 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163344 8.900946 3.399592 1.083106 42 H 3.408180 4.635766 7.084806 4.055939 5.149434 43 H 7.571038 8.316338 2.212138 8.915891 9.573272 44 H 5.564344 4.715870 8.036222 6.059592 5.269552 45 H 9.261010 9.534276 2.740455 10.626894 10.874323 46 H 7.292863 6.555298 2.672250 8.557477 7.925292 47 H 11.250936 11.156313 4.655166 12.616703 12.534240 48 H 9.713968 8.762349 4.630497 10.948711 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.793994 8.842633 0.000000 24 C 7.836956 2.538236 9.782029 0.000000 25 C 2.090758 7.714237 5.337648 8.011832 0.000000 26 C 8.962204 3.032467 11.089392 1.400410 9.214432 27 C 7.904895 3.763399 9.719287 1.400180 7.717848 28 C 9.991597 4.412564 12.187475 2.421604 10.032149 29 C 9.051701 4.946525 10.949371 2.421763 8.671815 30 C 10.032968 5.208667 12.125539 2.794253 9.787132 31 C 11.264405 6.620031 13.397120 4.229573 10.866937 32 H 4.832398 4.221651 4.844497 5.693783 5.970315 33 H 3.239831 3.839514 6.111253 4.610145 3.884119 34 H 2.644985 4.512839 5.148839 5.949119 4.135964 35 H 6.342228 4.879200 5.738594 4.915890 6.512688 36 H 6.020577 5.792050 4.340016 6.411932 6.495226 37 H 6.910547 4.657981 5.956822 5.393534 7.551832 38 H 3.706195 5.655055 5.089517 5.584818 3.186869 39 H 4.601332 7.259727 3.369525 7.387656 4.190732 40 H 4.716433 8.514388 2.161245 9.971986 6.020274 41 H 5.589501 9.419018 2.144021 9.810779 5.315653 42 H 1.080335 6.930130 4.875679 8.206725 3.150129 43 H 7.622417 1.079864 9.812705 2.942945 8.518543 44 H 3.134926 8.552246 5.900719 8.602984 1.080376 45 H 9.178617 2.745570 11.343460 2.162023 9.655624 46 H 7.215409 4.024594 8.804394 2.146265 6.909494 47 H 10.891861 5.076193 13.183340 3.404404 10.994649 48 H 9.318948 5.884802 11.090367 3.404816 8.700931 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526056 8.390384 33 H 5.750883 4.818833 6.824255 6.056750 6.956197 34 H 7.015404 6.353458 8.221963 7.663072 8.508071 35 H 6.210156 4.757900 7.160897 5.938338 7.045186 36 H 7.669201 6.419463 8.737474 7.657828 8.733868 37 H 6.493513 5.652888 7.607492 6.899535 7.785952 38 H 6.944166 5.172128 7.784638 6.247536 7.483241 39 H 8.780654 6.968223 9.661183 8.040834 9.333629 40 H 11.149559 10.204550 12.379717 11.532021 12.556119 41 H 11.192497 9.447379 12.120998 10.522467 11.817600 42 H 9.263692 8.440867 10.375441 9.645445 10.549646 43 H 2.930438 4.299424 4.259046 5.300307 5.283876 44 H 9.809201 8.158558 10.519576 8.993303 10.147707 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270231 3.313878 0.000000 34 H 9.872177 2.594746 1.778499 0.000000 35 H 8.294518 3.058488 4.278978 4.728825 0.000000 36 H 10.021373 2.493458 4.742653 4.532188 1.775994 37 H 9.104876 2.475120 4.897101 4.856677 1.774472 38 H 8.649782 4.034890 2.569636 3.478564 3.478441 39 H 10.483964 4.302108 4.508537 4.618766 3.515528 40 H 13.915357 4.512836 6.141361 4.679011 6.467918 41 H 12.962920 5.792895 6.572437 6.160338 5.545477 42 H 11.829424 4.755466 3.633467 2.541232 6.740819 43 H 6.623983 5.157244 4.670314 5.287185 5.937309 44 H 11.132219 6.907460 4.774195 5.187606 7.119977 45 H 4.583850 6.829572 6.007240 7.069152 6.643139 46 H 4.598122 5.586609 4.273236 5.818333 3.954923 47 H 2.675287 8.948478 7.739524 9.080429 8.161430 48 H 2.675749 8.057720 6.507045 8.166154 6.183148 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143462 4.684458 2.397744 0.000000 40 H 4.979146 6.186085 6.023265 4.948233 0.000000 41 H 4.515226 6.282292 4.737421 2.494679 4.297680 42 H 6.246845 7.042603 4.523126 5.258037 4.312492 43 H 6.830871 5.624818 6.643501 8.317694 9.353751 44 H 7.182731 8.308136 3.710951 4.566085 6.818812 45 H 7.950154 6.656966 7.497065 9.292695 11.200917 46 H 5.626279 5.096621 4.213198 5.940953 9.436978 47 H 9.706091 8.494165 8.831140 10.722205 13.289954 48 H 7.927315 7.346521 6.302344 8.005917 11.860436 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462229 7.600859 0.000000 44 H 5.546831 4.165933 9.359523 0.000000 45 H 11.636229 9.358098 2.296345 10.332056 0.000000 46 H 8.423865 7.820566 4.765328 7.320329 4.294493 47 H 13.174208 11.229143 4.716380 11.492214 2.455401 48 H 10.457911 10.006383 6.316248 8.899172 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691318764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270038156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000571 -0.000003192 -0.000001990 2 9 0.000000333 -0.000002104 -0.000000386 3 9 -0.000000210 0.000001759 0.000000328 4 8 -0.000000131 0.000001398 0.000000664 5 7 0.000000415 -0.000000876 0.000002925 6 7 0.000000137 -0.000000327 -0.000001580 7 7 -0.000000185 0.000000567 0.000003943 8 7 0.000000175 -0.000000522 0.000005109 9 7 -0.000000159 0.000001841 -0.000000404 10 6 -0.000000064 0.000000201 -0.000000004 11 6 0.000000004 -0.000000460 -0.000001687 12 6 0.000000200 -0.000001156 0.000001483 13 6 -0.000000040 0.000000552 0.000000239 14 6 -0.000000224 0.000001158 -0.000002703 15 6 0.000000038 -0.000001040 -0.000001665 16 6 -0.000000055 -0.000000563 -0.000000204 17 6 -0.000000297 0.000002094 0.000000491 18 6 0.000000238 -0.000001438 -0.000001569 19 6 0.000000179 -0.000000195 0.000000066 20 6 -0.000000409 0.000002597 0.000000526 21 6 0.000000235 -0.000001602 0.000003702 22 6 0.000000345 -0.000002859 -0.000001977 23 6 -0.000000345 0.000001415 0.000000187 24 6 0.000000033 -0.000000674 -0.000001381 25 6 0.000000007 0.000000553 0.000004769 26 6 0.000000179 -0.000001574 -0.000001685 27 6 -0.000000093 0.000000761 -0.000000614 28 6 0.000000285 -0.000000903 -0.000001569 29 6 -0.000000315 0.000001547 -0.000000510 30 6 -0.000000126 0.000000548 -0.000000731 31 6 -0.000000383 0.000001220 -0.000000513 32 1 0.000000122 -0.000001239 -0.000002029 33 1 0.000000234 -0.000001344 0.000001458 34 1 0.000000426 -0.000002321 0.000000974 35 1 -0.000000331 0.000001978 -0.000002528 36 1 -0.000000286 0.000001586 -0.000002790 37 1 -0.000000158 0.000000653 -0.000004022 38 1 -0.000000282 0.000001559 0.000001735 39 1 -0.000000541 0.000003026 0.000000641 40 1 0.000000141 -0.000001087 -0.000000273 41 1 -0.000000579 0.000003782 0.000000758 42 1 0.000000532 -0.000002668 0.000003341 43 1 0.000000569 -0.000003944 -0.000002045 44 1 -0.000000152 0.000001462 0.000005915 45 1 0.000000427 -0.000002779 -0.000002335 46 1 -0.000000241 0.000001561 -0.000000347 47 1 0.000000211 -0.000001647 -0.000001846 48 1 -0.000000427 0.000002697 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001628 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 0.000000057 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= 5.00D-12 DEPred=-2.52D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00234 0.00316 0.00362 0.00439 0.00590 Eigenvalues --- 0.00782 0.00966 0.01175 0.01468 0.01502 Eigenvalues --- 0.01718 0.01843 0.01941 0.02098 0.02103 Eigenvalues --- 0.02151 0.02164 0.02188 0.02197 0.02205 Eigenvalues --- 0.02214 0.02215 0.02217 0.02241 0.02251 Eigenvalues --- 0.02262 0.02277 0.02288 0.02324 0.02473 Eigenvalues --- 0.02513 0.02596 0.02781 0.03411 0.03887 Eigenvalues --- 0.04924 0.05108 0.05342 0.05590 0.05616 Eigenvalues --- 0.05689 0.05945 0.06500 0.06516 0.06845 Eigenvalues --- 0.07649 0.08209 0.08306 0.09313 0.12390 Eigenvalues --- 0.14604 0.15113 0.15561 0.15948 0.15972 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16028 0.16088 0.16145 0.16330 0.17090 Eigenvalues --- 0.17473 0.19346 0.20035 0.21959 0.22206 Eigenvalues --- 0.22756 0.23022 0.23329 0.23932 0.23975 Eigenvalues --- 0.24217 0.24770 0.24819 0.24986 0.25140 Eigenvalues --- 0.25323 0.25708 0.25903 0.26516 0.27377 Eigenvalues --- 0.28264 0.28961 0.29544 0.30291 0.31784 Eigenvalues --- 0.32405 0.32760 0.33605 0.34507 0.34533 Eigenvalues --- 0.34551 0.34678 0.34718 0.34862 0.35061 Eigenvalues --- 0.35453 0.35488 0.35548 0.35587 0.35659 Eigenvalues --- 0.35704 0.35735 0.35997 0.36055 0.36247 Eigenvalues --- 0.36377 0.40272 0.41465 0.42026 0.42650 Eigenvalues --- 0.42982 0.43468 0.44429 0.45760 0.46370 Eigenvalues --- 0.46632 0.46839 0.47407 0.47734 0.47808 Eigenvalues --- 0.48081 0.49163 0.49761 0.50241 0.51871 Eigenvalues --- 0.52607 0.53682 0.54853 0.56315 0.61016 Eigenvalues --- 0.64843 0.65519 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.23229232D-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= 2.34050088D-03 Quartic linear search produced a step of -0.56338. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 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A2 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.039034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705528 2.595686 2 9 0 -3.549863 -0.990141 1.769165 3 9 0 -6.992505 -0.954776 -1.395899 4 8 0 -0.814895 0.233606 -1.268206 5 7 0 -2.115221 2.018405 0.699903 6 7 0 1.554681 -1.054363 0.250362 7 7 0 -1.846377 2.725117 -0.422546 8 7 0 -3.654811 3.571695 0.625261 9 7 0 8.629484 0.996600 -1.668684 10 6 0 -1.513365 -0.223577 -0.136422 11 6 0 -0.879280 -1.582875 0.286745 12 6 0 -1.363353 0.816523 1.001556 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818252 -2.562408 -0.889779 15 6 0 0.488379 -1.411237 0.896977 16 6 0 -3.943182 -0.800836 0.488943 17 6 0 -3.470802 -0.251714 -1.767521 18 6 0 2.657452 -0.985967 1.075778 19 6 0 -5.286569 -0.982325 0.210836 20 6 0 -4.810219 -0.423488 -2.099743 21 6 0 -3.199278 2.529229 1.301087 22 6 0 2.415493 -1.303184 2.383779 23 6 0 -5.696057 -0.785858 -1.098645 24 6 0 3.952193 -0.574304 0.499654 25 6 0 -2.796609 3.644123 -0.421160 26 6 0 5.150544 -0.725493 1.208347 27 6 0 3.987694 -0.017274 -0.784464 28 6 0 6.355412 -0.321142 0.656537 29 6 0 5.187297 0.388568 -1.347595 30 6 0 6.376831 0.239173 -0.626061 31 6 0 7.622639 0.657826 -1.202982 32 1 0 -1.531811 -1.999887 1.058740 33 1 0 -0.308650 1.079691 1.102040 34 1 0 -1.729317 0.428586 1.951056 35 1 0 -0.158118 -2.178131 -1.668081 36 1 0 -1.813813 -2.713996 -1.313570 37 1 0 -0.436523 -3.528279 -0.550789 38 1 0 -1.009718 1.181077 -1.368032 39 1 0 -2.757251 0.025050 -2.533756 40 1 0 -5.983813 -1.264688 0.989153 41 1 0 -5.164373 -0.280476 -3.113273 42 1 0 -3.607938 2.119678 2.213441 43 1 0 3.100203 -1.310079 3.218784 44 1 0 -2.865133 4.390459 -1.199299 45 1 0 5.151555 -1.173578 2.195751 46 1 0 3.060963 0.095188 -1.334451 47 1 0 7.278856 -0.442918 1.211004 48 1 0 5.206615 0.821573 -2.341248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072904 3.500410 6.084413 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095126 4.807512 7 N 5.961441 4.637736 6.400910 2.826079 1.353370 8 N 7.157590 4.704240 5.976138 4.774220 2.188291 9 N 9.348760 12.810248 15.745755 9.483609 11.050022 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662635 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123556 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249748 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245924 9.961517 4.363349 5.652074 19 C 6.540924 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133502 4.589539 21 C 5.940791 3.567628 5.813828 4.190040 1.340725 22 C 1.715843 6.005100 10.144840 5.112155 5.864791 23 C 7.495834 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620068 11.114148 5.148124 6.601194 25 C 7.097658 5.180861 6.301233 4.034390 2.089026 26 C 4.706722 8.722479 12.421284 6.529904 7.783241 27 C 4.968616 8.017622 11.037097 4.833405 6.602492 28 C 6.080643 9.989994 13.519647 7.444843 8.787889 29 C 6.287032 9.378326 12.253754 6.004717 7.757280 30 C 6.760105 10.285309 13.444601 7.220340 8.777175 31 C 8.191297 11.677939 14.705105 8.448444 10.014892 32 H 2.775942 2.365762 6.077556 3.304109 4.076249 33 H 3.336553 3.903168 7.419748 2.567141 2.075234 34 H 3.342408 2.315223 6.388814 3.352288 2.059572 35 H 4.387237 4.972918 6.948346 2.531349 5.200818 36 H 4.788421 3.935582 5.469962 3.112596 5.151751 37 H 3.828420 4.638666 7.093519 3.848328 5.928572 38 H 5.213350 4.583506 6.352667 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327630 3.852560 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597330 4.752526 5.396526 42 H 5.819448 3.141930 5.825366 4.845639 2.128205 43 H 2.452851 6.813746 11.103345 6.151750 6.680136 44 H 8.044367 6.183161 6.756137 4.635477 3.129852 45 H 4.440704 8.713800 12.665939 7.041143 8.076656 46 H 4.896771 7.383319 10.108334 3.878895 5.884747 47 H 6.781882 10.856895 14.516532 8.491936 9.724610 48 H 7.107954 9.841428 12.363964 6.144567 8.018122 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611965 10.690383 12.759201 0.000000 10 C 3.201986 2.981201 4.423804 10.330249 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546750 2.429836 3.603241 10.345019 1.548969 13 C 4.651252 3.361885 4.202521 11.777020 1.536031 14 C 3.033964 5.406780 6.925940 10.125855 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508874 4.202350 4.384150 12.882471 2.574552 17 C 5.474631 3.648183 4.514169 12.164908 2.548105 18 C 1.379164 6.025080 7.798712 6.864970 4.409805 19 C 6.841744 5.097178 4.855253 14.181160 3.864371 20 C 6.814173 4.638002 4.972133 13.521393 3.842375 21 C 6.045352 2.199915 1.323248 12.291791 3.533649 22 C 2.313953 6.501246 7.981568 7.766927 4.790917 23 C 7.380049 5.253960 5.111439 14.447257 4.328620 24 C 2.457777 6.734987 8.664387 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794969 4.084959 26 C 3.735789 7.970158 9.815299 4.831764 6.816744 27 C 2.840065 6.456630 8.560135 4.832805 5.542938 28 C 4.873357 8.815523 10.740565 3.509202 7.909232 29 C 4.222726 7.469120 9.602466 3.510193 6.836705 30 C 5.068972 8.593165 10.644499 2.595228 7.918906 31 C 6.470232 9.723427 11.790419 1.159907 9.240183 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958301 2.719631 4.199309 9.358102 2.164170 34 H 3.984488 3.304806 3.917193 10.987717 2.197616 35 H 2.806592 5.333236 7.109625 9.343493 2.828949 36 H 4.067803 5.511709 6.830685 11.088602 2.770945 37 H 3.275210 6.411637 7.883533 10.193955 3.500334 38 H 3.767298 1.994492 4.084702 9.645655 1.934833 39 H 5.244922 3.546443 4.833600 11.460803 2.712247 40 H 7.577529 5.918598 5.380266 15.024180 4.726070 41 H 7.553716 5.223284 5.576256 13.927967 4.711129 42 H 6.370310 3.227705 2.152409 12.887463 3.924275 43 H 3.356420 7.349200 8.728590 7.731821 5.807142 44 H 7.161170 2.101088 2.150113 11.994366 4.924054 45 H 4.090997 8.427714 10.126014 5.633784 7.124794 46 H 2.470219 5.641815 7.812055 5.650901 4.739342 47 H 5.836341 9.796674 11.662131 3.491277 8.897574 48 H 4.855120 7.553117 9.741058 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491972 17 C 3.564826 3.640091 1.394835 3.625709 4.911126 18 C 3.672512 4.406967 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742550 4.799642 2.438428 4.687728 6.166938 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547899 6.180639 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517368 7.019197 5.351657 3.585572 25 C 5.612378 3.474717 4.082218 6.531044 6.171328 26 C 6.159808 6.697121 8.324843 6.588089 4.722602 27 C 5.223603 5.702525 7.005811 5.439294 4.124994 28 C 7.353196 7.809780 9.421980 7.673058 5.972285 29 C 6.584908 6.972279 8.273934 6.707047 5.509739 30 C 7.536858 7.930506 9.400819 7.725777 6.302171 31 C 8.917548 9.253823 10.702384 9.039726 7.719359 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745627 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754285 39 H 3.750657 3.881728 2.129997 3.627302 4.936291 40 H 5.162448 5.067567 3.424270 5.647786 6.474507 41 H 5.623023 5.708149 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751612 6.271703 5.565990 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021402 45 H 6.338991 6.915970 8.606230 6.862066 4.846494 46 H 4.579267 5.054882 6.143983 4.723226 3.723811 47 H 8.289086 8.736009 10.413642 8.629525 6.866355 48 H 7.051655 7.371489 8.509384 7.060957 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150148 6.834373 4.228054 4.783233 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768206 1.475717 9.252277 9.141087 25 C 4.679806 4.176694 7.309263 5.291819 4.839187 26 C 9.122448 9.132791 2.510165 10.487818 10.500069 27 C 8.070584 7.526655 2.483628 9.377308 8.904955 28 C 10.311122 10.121036 3.780564 11.669256 11.501255 29 C 9.388994 8.691892 3.763270 10.677544 10.058602 30 C 10.432043 9.925713 4.269778 11.757013 11.303139 31 C 11.779581 11.144972 5.705075 13.089562 12.511969 32 H 2.752653 3.847538 4.310249 3.981530 4.817573 33 H 4.137885 4.472832 3.614609 5.461303 5.724953 34 H 2.924116 4.162139 4.691568 4.203936 5.160132 35 H 4.569070 3.833386 4.108217 5.591180 4.990706 36 H 3.382816 3.002419 5.356051 4.169237 3.852654 37 H 4.562525 4.628516 4.322240 5.530362 5.582848 38 H 3.997693 2.875659 4.910848 5.046245 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408179 4.635770 7.084801 4.055941 5.149440 43 H 7.571039 8.316339 2.212137 8.915891 9.573272 44 H 5.564341 4.715875 8.036222 6.059591 5.269558 45 H 9.261014 9.534276 2.740454 10.626896 10.874321 46 H 7.292851 6.555292 2.672250 8.557467 7.925289 47 H 11.250939 11.156314 4.655166 12.616704 12.534240 48 H 9.713958 8.762344 4.630497 10.948703 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836948 2.538235 9.782027 0.000000 25 C 2.090758 7.714242 5.337651 8.011826 0.000000 26 C 8.962217 3.032469 11.089392 1.400410 9.214449 27 C 7.904857 3.763395 9.719283 1.400180 7.717809 28 C 9.991605 4.412565 12.187474 2.421603 10.032160 29 C 9.051663 4.946522 10.949368 2.421763 8.671774 30 C 10.032952 5.208666 12.125537 2.794252 9.787117 31 C 11.264386 6.620029 13.397118 4.229573 10.866919 32 H 4.832398 4.221651 4.844494 5.693783 5.970315 33 H 3.239832 3.839519 6.111255 4.610136 3.884120 34 H 2.644986 4.512840 5.148842 5.949110 4.135965 35 H 6.342227 4.879198 5.738593 4.915892 6.512686 36 H 6.020578 5.792048 4.340015 6.411934 6.495226 37 H 6.910547 4.657976 5.956820 5.393536 7.551831 38 H 3.706195 5.655061 5.089516 5.584817 3.186869 39 H 4.601339 7.259728 3.369525 7.387655 4.190740 40 H 4.716433 8.514388 2.161245 9.971984 6.020272 41 H 5.589509 9.419017 2.144021 9.810778 5.315661 42 H 1.080335 6.930131 4.875684 8.206716 3.150129 43 H 7.622421 1.079864 9.812705 2.942944 8.518550 44 H 3.134926 8.552252 5.900722 8.602979 1.080376 45 H 9.178650 2.745576 11.343459 2.162023 9.655661 46 H 7.215347 4.024588 8.804388 2.146265 6.909427 47 H 10.891881 5.076195 13.183341 3.404404 10.994674 48 H 9.318891 5.884797 11.090363 3.404816 8.700868 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750895 4.818797 6.824261 6.056716 6.956182 34 H 7.015411 6.353430 8.221965 7.663045 8.508058 35 H 6.210144 4.757924 7.160889 5.938360 7.045191 36 H 7.669190 6.419482 8.737466 7.657846 8.733872 37 H 6.493496 5.652916 7.607480 6.899561 7.785959 38 H 6.944175 5.172110 7.784644 6.247519 7.483236 39 H 8.780653 6.968220 9.661183 8.040832 9.333628 40 H 11.149559 10.204543 12.379717 11.532014 12.556115 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263704 8.440830 10.375446 9.645407 10.549629 43 H 2.930443 4.299416 4.259048 5.300300 5.283872 44 H 9.809219 8.158518 10.519589 8.993261 10.147693 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270215 3.313879 0.000000 34 H 9.872162 2.594748 1.778499 0.000000 35 H 8.294525 3.058488 4.278975 4.728825 0.000000 36 H 10.021379 2.493457 4.742652 4.532190 1.775994 37 H 9.104885 2.475120 4.897099 4.856678 1.774472 38 H 8.649776 4.034890 2.569637 3.478565 3.478438 39 H 10.483963 4.302104 4.508539 4.618770 3.515522 40 H 13.915353 4.512835 6.141362 4.679013 6.467920 41 H 12.962920 5.792890 6.572439 6.160342 5.545472 42 H 11.829404 4.755465 3.633467 2.541231 6.740818 43 H 6.623979 5.157245 4.670320 5.287187 5.937307 44 H 11.132202 6.907460 4.774196 5.187606 7.119975 45 H 4.583851 6.829566 6.007268 7.069173 6.643113 46 H 4.598122 5.586615 4.273176 5.818289 3.954968 47 H 2.675286 8.948474 7.739540 9.080439 8.161414 48 H 2.675750 8.057725 6.506997 8.166117 6.183182 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143454 4.684451 2.397745 0.000000 40 H 4.979149 6.186088 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737421 2.494678 4.297680 42 H 6.246847 7.042603 4.523126 5.258043 4.312493 43 H 6.830868 5.624813 6.643508 8.317695 9.353751 44 H 7.182730 8.308135 3.710952 4.566093 6.818810 45 H 7.950131 6.656930 7.497083 9.292695 11.200920 46 H 5.626313 5.096671 4.213162 5.940949 9.436968 47 H 9.706076 8.494142 8.831153 10.722205 13.289956 48 H 7.927344 7.346561 6.302316 8.005915 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046248 0.000000 43 H 10.462229 7.600861 0.000000 44 H 5.546840 4.165933 9.359530 0.000000 45 H 11.636225 9.358128 2.296361 10.332094 0.000000 46 H 8.423864 7.820507 4.765318 7.320262 4.294493 47 H 13.174206 11.229161 4.716385 11.492241 2.455402 48 H 10.457912 10.006328 6.316238 8.899106 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693077567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271796895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.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 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2464 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2415 766. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003161 -0.000002056 2 9 0.000000324 -0.000002079 -0.000000410 3 9 -0.000000243 0.000001774 0.000000322 4 8 -0.000000216 0.000001478 0.000000556 5 7 0.000000170 -0.000000828 0.000002958 6 7 0.000000019 -0.000000362 -0.000001454 7 7 -0.000000037 0.000000584 0.000003646 8 7 0.000000231 -0.000000743 0.000005150 9 7 -0.000000299 0.000001805 -0.000000351 10 6 -0.000000001 0.000000178 0.000000086 11 6 0.000000040 -0.000000390 -0.000001628 12 6 0.000000238 -0.000001246 0.000001378 13 6 -0.000000058 0.000000589 0.000000155 14 6 -0.000000212 0.000001063 -0.000002797 15 6 0.000000194 -0.000001068 -0.000001688 16 6 0.000000063 -0.000000566 -0.000000011 17 6 -0.000000364 0.000002152 0.000000428 18 6 0.000000158 -0.000001361 -0.000001627 19 6 0.000000037 -0.000000184 -0.000000032 20 6 -0.000000395 0.000002574 0.000000537 21 6 0.000000203 -0.000001475 0.000003779 22 6 0.000000433 -0.000002938 -0.000001894 23 6 -0.000000271 0.000001400 0.000000197 24 6 0.000000120 -0.000000707 -0.000001321 25 6 0.000000028 0.000000497 0.000004959 26 6 0.000000215 -0.000001552 -0.000001726 27 6 -0.000000145 0.000000804 -0.000000691 28 6 0.000000120 -0.000000934 -0.000001464 29 6 -0.000000249 0.000001480 -0.000000450 30 6 -0.000000124 0.000000602 -0.000000836 31 6 -0.000000187 0.000001273 -0.000000582 32 1 0.000000154 -0.000001269 -0.000001986 33 1 0.000000250 -0.000001339 0.000001458 34 1 0.000000380 -0.000002334 0.000000969 35 1 -0.000000353 0.000001972 -0.000002471 36 1 -0.000000298 0.000001578 -0.000002790 37 1 -0.000000167 0.000000646 -0.000004027 38 1 -0.000000248 0.000001618 0.000001729 39 1 -0.000000480 0.000003049 0.000000670 40 1 0.000000167 -0.000001100 -0.000000254 41 1 -0.000000591 0.000003790 0.000000774 42 1 0.000000499 -0.000002609 0.000003315 43 1 0.000000601 -0.000003942 -0.000002050 44 1 -0.000000144 0.000001458 0.000005911 45 1 0.000000405 -0.000002732 -0.000002291 46 1 -0.000000250 0.000001495 -0.000000371 47 1 0.000000236 -0.000001597 -0.000001810 48 1 -0.000000425 0.000002656 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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= 2.23D-11 DEPred=-2.04D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00311 0.00352 0.00472 0.00587 Eigenvalues --- 0.00781 0.00955 0.01195 0.01460 0.01502 Eigenvalues --- 0.01724 0.01847 0.01941 0.02097 0.02103 Eigenvalues --- 0.02151 0.02164 0.02187 0.02196 0.02207 Eigenvalues --- 0.02214 0.02215 0.02217 0.02241 0.02252 Eigenvalues --- 0.02262 0.02277 0.02288 0.02326 0.02473 Eigenvalues --- 0.02514 0.02606 0.02781 0.03349 0.03891 Eigenvalues --- 0.04927 0.05122 0.05317 0.05569 0.05616 Eigenvalues --- 0.05688 0.05927 0.06486 0.06504 0.06872 Eigenvalues --- 0.07659 0.08284 0.08328 0.09308 0.12392 Eigenvalues --- 0.14505 0.15215 0.15682 0.15952 0.15972 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16026 0.16086 0.16146 0.16332 0.17090 Eigenvalues --- 0.17560 0.19300 0.20017 0.21952 0.22129 Eigenvalues --- 0.22764 0.22909 0.23329 0.23931 0.24023 Eigenvalues --- 0.24212 0.24771 0.24841 0.24986 0.25151 Eigenvalues --- 0.25326 0.25721 0.25889 0.26534 0.27280 Eigenvalues --- 0.28279 0.28921 0.29562 0.30507 0.31788 Eigenvalues --- 0.32404 0.32824 0.33378 0.34512 0.34549 Eigenvalues --- 0.34572 0.34681 0.34822 0.34867 0.35050 Eigenvalues --- 0.35459 0.35488 0.35556 0.35587 0.35653 Eigenvalues --- 0.35705 0.35735 0.35999 0.36058 0.36246 Eigenvalues --- 0.36354 0.40249 0.41500 0.42025 0.42665 Eigenvalues --- 0.42981 0.43475 0.44354 0.45742 0.46315 Eigenvalues --- 0.46686 0.46847 0.47407 0.47726 0.47824 Eigenvalues --- 0.48086 0.49085 0.49757 0.50161 0.51947 Eigenvalues --- 0.52595 0.53663 0.54823 0.56338 0.61075 Eigenvalues --- 0.64948 0.65252 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.94256947D-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= 2.22885756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 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-1.02875 D11 1.05701 0.00000 0.00000 0.00000 0.00000 1.05701 D12 3.12070 -0.00000 0.00000 0.00000 0.00000 3.12070 D13 1.97175 0.00000 0.00000 0.00000 0.00000 1.97175 D14 -2.22567 0.00000 0.00000 0.00000 0.00000 -2.22567 D15 -0.16198 0.00000 0.00000 0.00000 0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00000 -0.00000 -3.02863 D19 0.11914 -0.00000 0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 -0.00000 -0.00000 -3.12646 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 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0.00000 0.00000 0.00000 1.20510 D48 -3.06856 0.00000 0.00000 0.00000 0.00000 -3.06856 D49 0.06725 -0.00000 0.00000 -0.00000 -0.00000 0.06725 D50 1.15202 -0.00000 0.00000 0.00000 0.00000 1.15202 D51 -1.99536 -0.00000 0.00000 -0.00000 -0.00000 -1.99536 D52 -0.96663 0.00000 0.00000 0.00000 0.00000 -0.96663 D53 2.16918 0.00000 0.00000 -0.00000 -0.00000 2.16918 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 D64 -1.22092 -0.00000 0.00000 -0.00001 -0.00001 -1.22093 D65 -2.17151 -0.00000 0.00000 -0.00001 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3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13047 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 -0.00005 -0.00005 -2.92716 D90 0.21615 -0.00000 0.00000 -0.00005 -0.00005 0.21610 D91 0.22933 -0.00000 0.00000 -0.00005 -0.00005 0.22928 D92 -2.91059 -0.00000 0.00000 -0.00005 -0.00005 -2.91064 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.287549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705523 2.595682 2 9 0 -3.549865 -0.990154 1.769158 3 9 0 -6.992503 -0.954768 -1.395910 4 8 0 -0.814895 0.233619 -1.268201 5 7 0 -2.115229 2.018401 0.699919 6 7 0 1.554684 -1.054363 0.250358 7 7 0 -1.846387 2.725120 -0.422525 8 7 0 -3.654822 3.571688 0.625290 9 7 0 8.629491 0.996579 -1.668694 10 6 0 -1.513365 -0.223574 -0.136420 11 6 0 -0.879278 -1.582873 0.286738 12 6 0 -1.363358 0.816519 1.001564 13 6 0 -2.998599 -0.432826 -0.467606 14 6 0 -0.818248 -2.562399 -0.889792 15 6 0 0.488381 -1.411236 0.896971 16 6 0 -3.943182 -0.800841 0.488937 17 6 0 -3.470801 -0.251701 -1.767523 18 6 0 2.657453 -0.985964 1.075776 19 6 0 -5.286569 -0.982328 0.210827 20 6 0 -4.810216 -0.423474 -2.099748 21 6 0 -3.199286 2.529219 1.301109 22 6 0 2.415492 -1.303178 2.383777 23 6 0 -5.696056 -0.785852 -1.098653 24 6 0 3.952196 -0.574305 0.499652 25 6 0 -2.796621 3.644125 -0.421132 26 6 0 5.150539 -0.725438 1.208369 27 6 0 3.987705 -0.017335 -0.784493 28 6 0 6.355408 -0.321093 0.656557 29 6 0 5.187310 0.388500 -1.347626 30 6 0 6.376836 0.239161 -0.626067 31 6 0 7.622645 0.657809 -1.202990 32 1 0 -1.531808 -1.999891 1.058730 33 1 0 -0.308655 1.079689 1.102052 34 1 0 -1.729321 0.428574 1.951062 35 1 0 -0.158113 -2.178116 -1.668090 36 1 0 -1.813808 -2.713985 -1.313585 37 1 0 -0.436519 -3.528272 -0.550807 38 1 0 -1.009721 1.181090 -1.368021 39 1 0 -2.757249 0.025069 -2.533755 40 1 0 -5.983814 -1.264697 0.989141 41 1 0 -5.164369 -0.280454 -3.113277 42 1 0 -3.607943 2.119662 2.213460 43 1 0 3.100200 -1.310075 3.218783 44 1 0 -2.865148 4.390465 -1.199266 45 1 0 5.151545 -1.173474 2.195796 46 1 0 3.060981 0.095084 -1.334498 47 1 0 7.278846 -0.442825 1.211045 48 1 0 5.206634 0.821459 -2.341299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601447 4.266525 6.292171 0.000000 5 N 5.072892 3.500409 6.084410 2.958008 0.000000 6 N 2.560173 5.326096 8.704856 3.095129 4.807520 7 N 5.961431 4.637734 6.400904 2.826079 1.353370 8 N 7.157577 4.704238 5.976133 4.774222 2.188291 9 N 9.348762 12.810256 15.745756 9.483613 11.050043 10 C 3.851404 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371604 2.391991 3.829814 12 C 3.662624 2.938381 6.369664 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855167 14 C 3.921327 4.123555 6.400161 2.821510 5.019271 15 C 1.745436 4.152764 7.837683 3.015302 4.310455 16 C 5.233181 1.352592 3.588132 3.734143 3.366609 17 C 6.249746 3.613817 3.610372 2.745668 3.616519 18 C 2.534641 6.245927 9.961518 4.363348 5.652077 19 C 6.540923 2.333366 2.343623 4.864352 4.393290 20 C 7.397919 4.108290 2.353728 4.133502 4.589537 21 C 5.940778 3.567627 5.813826 4.190042 1.340725 22 C 1.715843 6.005100 10.144840 5.112151 5.864784 23 C 7.495833 3.587787 1.340772 4.989368 4.890912 24 C 3.982048 7.620072 11.114150 5.148126 6.601203 25 C 7.097646 5.180858 6.301225 4.034391 2.089026 26 C 4.706721 8.722476 12.421285 6.529899 7.783223 27 C 4.968619 8.017636 11.037100 4.833417 6.602538 28 C 6.080643 9.989993 13.519648 7.444840 8.787878 29 C 6.287035 9.378340 12.253756 6.004728 7.757325 30 C 6.760107 10.285316 13.444603 7.220343 8.777192 31 C 8.191299 11.677946 14.705106 8.448447 10.014912 32 H 2.775943 2.365762 6.077559 3.304109 4.076248 33 H 3.336541 3.903169 7.419747 2.567140 2.075234 34 H 3.342397 2.315224 6.388814 3.352288 2.059571 35 H 4.387240 4.972918 6.948348 2.531352 5.200820 36 H 4.788425 3.935580 5.469963 3.112596 5.151751 37 H 3.828429 4.638664 7.093521 3.848330 5.928572 38 H 5.213343 4.583506 6.352664 0.972432 2.489903 39 H 6.456328 4.491545 4.493568 2.327629 3.852559 40 H 6.947507 2.570584 2.608060 5.835946 5.082159 41 H 8.350633 5.191191 2.597329 4.752526 5.396523 42 H 5.819435 3.141931 5.825368 4.845641 2.128205 43 H 2.452850 6.813745 11.103345 6.151746 6.680129 44 H 8.044356 6.183158 6.756127 4.635478 3.129851 45 H 4.440703 8.713791 12.665941 7.041135 8.076615 46 H 4.896775 7.383341 10.108338 3.878918 5.884824 47 H 6.781881 10.856890 14.516532 8.491930 9.724584 48 H 7.107957 9.841447 12.363967 6.144584 8.018189 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690407 12.759228 0.000000 10 C 3.201989 2.981200 4.423805 10.330254 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546756 2.429837 3.603241 10.345034 1.548969 13 C 4.651255 3.361883 4.202521 11.777024 1.536031 14 C 3.033961 5.406780 6.925941 10.125847 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508877 4.202347 4.384148 12.882476 2.574553 17 C 5.474633 3.648178 4.514169 12.164909 2.548105 18 C 1.379164 6.025083 7.798715 6.864971 4.409805 19 C 6.841747 5.097173 4.855249 14.181164 3.864371 20 C 6.814175 4.637996 4.972131 13.521393 3.842375 21 C 6.045359 2.199915 1.323248 12.291813 3.533650 22 C 2.313953 6.501241 7.981561 7.766929 4.790914 23 C 7.380051 5.253953 5.111435 14.447259 4.328620 24 C 2.457777 6.734997 8.664397 5.389479 5.513616 25 C 6.438986 1.321936 1.355270 11.794996 4.084959 26 C 3.735793 7.970141 9.815277 4.831764 6.816740 27 C 2.840059 6.456680 8.560187 4.832805 5.542951 28 C 4.873360 8.815513 10.740551 3.509203 7.909230 29 C 4.222722 7.469170 9.602520 3.510193 6.836717 30 C 5.068972 8.593185 10.644520 2.595227 7.918911 31 C 6.470232 9.723449 11.790444 1.159907 9.240188 32 H 3.327750 4.961734 5.978089 10.939363 2.141034 33 H 2.958310 2.719632 4.199308 9.358119 2.164170 34 H 3.984493 3.304807 3.917192 10.987731 2.197616 35 H 2.806588 5.333238 7.109628 9.343482 2.828950 36 H 4.067800 5.511707 6.830684 11.088592 2.770944 37 H 3.275207 6.411637 7.883533 10.193943 3.500335 38 H 3.767304 1.994493 4.084704 9.645665 1.934833 39 H 5.244923 3.546440 4.833601 11.460802 2.712246 40 H 7.577532 5.918593 5.380261 15.024184 4.726070 41 H 7.553718 5.223278 5.576254 13.927965 4.711129 42 H 6.370316 3.227705 2.152409 12.887483 3.924277 43 H 3.356420 7.349193 8.728581 7.731827 5.807138 44 H 7.161178 2.101088 2.150113 11.994396 4.924054 45 H 4.091005 8.427674 10.125964 5.633784 7.124785 46 H 2.470209 5.641901 7.812142 5.650900 4.739365 47 H 5.836346 9.796648 11.662098 3.491278 8.897568 48 H 4.855114 7.553193 9.741141 3.492708 7.149264 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843072 4.491973 17 C 3.564828 3.640090 1.394835 3.625710 4.911127 18 C 3.672513 4.406969 5.888881 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865582 5.831364 20 C 4.742552 4.799641 2.438428 4.687730 6.166938 21 C 4.829150 2.528576 3.455769 6.032741 5.411967 22 C 3.915522 4.547893 6.180638 4.770636 2.436396 23 C 5.075027 5.074523 2.792690 5.195455 6.528466 24 C 4.940211 5.517374 7.019199 5.351654 3.585573 25 C 5.612378 3.474717 4.082216 6.531044 6.171329 26 C 6.159813 6.697107 8.324840 6.588104 4.722606 27 C 5.223598 5.702560 7.005819 5.439267 4.124992 28 C 7.353199 7.809772 9.421979 7.673069 5.972288 29 C 6.584903 6.972313 8.273943 6.707022 5.509737 30 C 7.536857 7.930519 9.400823 7.725770 6.302171 31 C 8.917547 9.253836 10.702388 9.039718 7.719360 32 H 1.093467 2.822022 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745627 1.089025 2.864094 4.224503 3.068258 35 H 2.166967 4.188975 3.543383 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726416 38 H 3.224087 2.423408 2.714979 3.778767 3.754285 39 H 3.750657 3.881727 2.129997 3.627303 4.936290 40 H 5.162450 5.067567 3.424270 5.647786 6.474509 41 H 5.623024 5.708149 3.422477 5.388871 7.022417 42 H 4.986646 2.864443 3.751615 6.271704 5.565990 43 H 4.950510 5.418653 7.180138 5.814029 3.496090 44 H 6.467817 4.457815 4.880295 7.254508 7.021402 45 H 6.339001 6.915939 8.606225 6.862098 4.846501 46 H 4.579257 5.054941 6.143998 4.723177 3.723806 47 H 8.289092 8.735990 10.413638 8.629544 6.866359 48 H 7.051647 7.371537 8.509396 7.060918 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150149 6.834375 4.228053 4.783233 22 C 6.653984 7.279240 1.367493 8.009145 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898635 7.768206 1.475717 9.252280 9.141088 25 C 4.679802 4.176691 7.309266 5.291813 4.839181 26 C 9.122447 9.132790 2.510165 10.487817 10.500070 27 C 8.070594 7.526659 2.483629 9.377316 8.904958 28 C 10.311121 10.121035 3.780565 11.669256 11.501255 29 C 9.389004 8.691896 3.763270 10.677551 10.058604 30 C 10.432048 9.925715 4.269779 11.757017 11.303139 31 C 11.779586 11.144974 5.705076 13.089566 12.511969 32 H 2.752655 3.847540 4.310249 3.981533 4.817575 33 H 4.137885 4.472832 3.614611 5.461303 5.724952 34 H 2.924116 4.162139 4.691570 4.203936 5.160132 35 H 4.569070 3.833388 4.108216 5.591181 4.990708 36 H 3.382815 3.002420 5.356050 4.169237 3.852656 37 H 4.562525 4.628517 4.322241 5.530362 5.582850 38 H 3.997692 2.875657 4.910849 5.046244 4.189727 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408182 4.635774 7.084803 4.055942 5.149443 43 H 7.571038 8.316336 2.212138 8.915891 9.573271 44 H 5.564337 4.715871 8.036226 6.059584 5.269551 45 H 9.261009 9.534275 2.740456 10.626893 10.874322 46 H 7.292867 6.555299 2.672250 8.557479 7.925292 47 H 11.250935 11.156312 4.655166 12.616702 12.534239 48 H 9.713971 8.762349 4.630497 10.948713 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883688 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836956 2.538236 9.782029 0.000000 25 C 2.090758 7.714236 5.337645 8.011836 0.000000 26 C 8.962196 3.032466 11.089392 1.400410 9.214429 27 C 7.904904 3.763401 9.719287 1.400180 7.717862 28 C 9.991591 4.412564 12.187475 2.421604 10.032148 29 C 9.051710 4.946526 10.949372 2.421763 8.671830 30 C 10.032970 5.208668 12.125539 2.794253 9.787139 31 C 11.264407 6.620031 13.397120 4.229573 10.866944 32 H 4.832397 4.221651 4.844497 5.693783 5.970314 33 H 3.239831 3.839512 6.111254 4.610145 3.884120 34 H 2.644985 4.512835 5.148842 5.949117 4.135964 35 H 6.342230 4.879199 5.738595 4.915888 6.512689 36 H 6.020578 5.792050 4.340016 6.411931 6.495225 37 H 6.910547 4.657982 5.956821 5.393533 7.551831 38 H 3.706197 5.655056 5.089514 5.584822 3.186871 39 H 4.601341 7.259725 3.369525 7.387655 4.190738 40 H 4.716431 8.514389 2.161245 9.971987 6.020266 41 H 5.589509 9.419016 2.144021 9.810778 5.315655 42 H 1.080335 6.930123 4.875687 8.206723 3.150129 43 H 7.622412 1.079864 9.812705 2.942946 8.518542 44 H 3.134926 8.552247 5.900713 8.602990 1.080376 45 H 9.178604 2.745568 11.343459 2.162023 9.655615 46 H 7.215426 4.024595 8.804395 2.146265 6.909517 47 H 10.891850 5.076192 13.183340 3.404404 10.994644 48 H 9.318963 5.884803 11.090368 3.404816 8.700952 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804439 6.147604 8.073926 7.526056 8.390384 33 H 5.750877 4.818841 6.824251 6.056756 6.956197 34 H 7.015398 6.353462 8.221957 7.663076 8.508070 35 H 6.210159 4.757891 7.160899 5.938330 7.045183 36 H 7.669204 6.419456 8.737476 7.657821 8.733865 37 H 6.493519 5.652880 7.607496 6.899527 7.785950 38 H 6.944166 5.172137 7.784638 6.247544 7.483245 39 H 8.780652 6.968222 9.661182 8.040833 9.333628 40 H 11.149559 10.204552 12.379717 11.532023 12.556120 41 H 11.192496 9.447377 12.120997 10.522466 11.817599 42 H 9.263682 8.440874 10.375432 9.645452 10.549645 43 H 2.930436 4.299426 4.259045 5.300309 5.283877 44 H 9.809200 8.158574 10.519577 8.993320 10.147716 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270231 3.313879 0.000000 34 H 9.872176 2.594746 1.778499 0.000000 35 H 8.294515 3.058488 4.278977 4.728825 0.000000 36 H 10.021371 2.493458 4.742652 4.532188 1.775994 37 H 9.104874 2.475119 4.897101 4.856677 1.774472 38 H 8.649786 4.034890 2.569637 3.478565 3.478440 39 H 10.483963 4.302106 4.508538 4.618769 3.515524 40 H 13.915358 4.512837 6.141361 4.679014 6.467921 41 H 12.962919 5.792892 6.572438 6.160341 5.545475 42 H 11.829423 4.755465 3.633466 2.541231 6.740820 43 H 6.623983 5.157245 4.670312 5.287181 5.937308 44 H 11.132229 6.907458 4.774196 5.187605 7.119978 45 H 4.583850 6.829575 6.007229 7.069141 6.643145 46 H 4.598122 5.586607 4.273251 5.818343 3.954907 47 H 2.675287 8.948480 7.739516 9.080420 8.161434 48 H 2.675750 8.057718 6.507055 8.166162 6.183136 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813989 0.000000 39 H 3.143455 4.684453 2.397743 0.000000 40 H 4.979149 6.186088 6.023262 4.948233 0.000000 41 H 4.515221 6.282287 4.737418 2.494679 4.297680 42 H 6.246848 7.042603 4.523128 5.258046 4.312494 43 H 6.830871 5.624819 6.643502 8.317692 9.353751 44 H 7.182728 8.308136 3.710953 4.566090 6.818802 45 H 7.950161 6.656978 7.497063 9.292694 11.200917 46 H 5.626267 5.096606 4.213211 5.940952 9.436981 47 H 9.706095 8.494172 8.831140 10.722203 13.289953 48 H 7.927305 7.346509 6.302355 8.005917 11.860439 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462227 7.600851 0.000000 44 H 5.546832 4.165933 9.359523 0.000000 45 H 11.636229 9.358081 2.296340 10.332048 0.000000 46 H 8.423863 7.820580 4.765331 7.320354 4.294493 47 H 13.174207 11.229130 4.716378 11.492210 2.455401 48 H 10.457910 10.006395 6.316250 8.899197 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691127163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269846552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3340 2794. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000543 -0.000003144 -0.000002016 2 9 0.000000342 -0.000002095 -0.000000344 3 9 -0.000000294 0.000001764 0.000000298 4 8 -0.000000206 0.000001463 0.000000630 5 7 0.000000327 -0.000000886 0.000002959 6 7 0.000000043 -0.000000318 -0.000001490 7 7 -0.000000197 0.000000486 0.000003929 8 7 0.000000232 -0.000000565 0.000005005 9 7 -0.000000265 0.000001801 -0.000000366 10 6 -0.000000084 0.000000188 0.000000105 11 6 0.000000032 -0.000000402 -0.000001673 12 6 0.000000206 -0.000001177 0.000001379 13 6 -0.000000084 0.000000542 0.000000303 14 6 -0.000000227 0.000001151 -0.000002711 15 6 0.000000078 -0.000001124 -0.000001724 16 6 0.000000080 -0.000000511 -0.000000295 17 6 -0.000000306 0.000002127 0.000000490 18 6 0.000000322 -0.000001425 -0.000001513 19 6 0.000000014 -0.000000189 -0.000000088 20 6 -0.000000407 0.000002583 0.000000515 21 6 0.000000331 -0.000001609 0.000003665 22 6 0.000000371 -0.000002872 -0.000001999 23 6 -0.000000200 0.000001372 0.000000376 24 6 0.000000019 -0.000000693 -0.000001396 25 6 -0.000000025 0.000000611 0.000004856 26 6 0.000000166 -0.000001564 -0.000001757 27 6 -0.000000117 0.000000773 -0.000000552 28 6 0.000000224 -0.000000899 -0.000001624 29 6 -0.000000270 0.000001532 -0.000000459 30 6 -0.000000138 0.000000535 -0.000000708 31 6 -0.000000226 0.000001282 -0.000000580 32 1 0.000000155 -0.000001276 -0.000002003 33 1 0.000000233 -0.000001337 0.000001458 34 1 0.000000416 -0.000002314 0.000000947 35 1 -0.000000349 0.000001963 -0.000002499 36 1 -0.000000298 0.000001572 -0.000002798 37 1 -0.000000146 0.000000629 -0.000004036 38 1 -0.000000225 0.000001603 0.000001706 39 1 -0.000000524 0.000003045 0.000000645 40 1 0.000000177 -0.000001091 -0.000000266 41 1 -0.000000584 0.000003789 0.000000756 42 1 0.000000481 -0.000002674 0.000003375 43 1 0.000000572 -0.000003937 -0.000002051 44 1 -0.000000156 0.000001471 0.000005923 45 1 0.000000427 -0.000002785 -0.000002294 46 1 -0.000000254 0.000001551 -0.000000362 47 1 0.000000215 -0.000001642 -0.000001840 48 1 -0.000000422 0.000002696 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000050 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= -5.87D-11 DEPred=-1.29D-11 R= 4.56D+00 Trust test= 4.56D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00316 0.00357 0.00440 0.00589 Eigenvalues --- 0.00780 0.00964 0.01173 0.01467 0.01504 Eigenvalues --- 0.01717 0.01844 0.01941 0.02099 0.02103 Eigenvalues --- 0.02150 0.02164 0.02189 0.02197 0.02205 Eigenvalues --- 0.02213 0.02215 0.02216 0.02243 0.02251 Eigenvalues --- 0.02262 0.02277 0.02288 0.02325 0.02472 Eigenvalues --- 0.02513 0.02602 0.02783 0.03418 0.03886 Eigenvalues --- 0.04926 0.05102 0.05330 0.05583 0.05616 Eigenvalues --- 0.05689 0.05940 0.06493 0.06513 0.06834 Eigenvalues --- 0.07653 0.08212 0.08316 0.09312 0.12374 Eigenvalues --- 0.14595 0.15083 0.15569 0.15950 0.15961 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16025 0.16087 0.16143 0.16339 0.17090 Eigenvalues --- 0.17521 0.19341 0.19956 0.21958 0.22201 Eigenvalues --- 0.22757 0.23026 0.23325 0.23939 0.23968 Eigenvalues --- 0.24232 0.24775 0.24814 0.24982 0.25134 Eigenvalues --- 0.25315 0.25742 0.25916 0.26536 0.27357 Eigenvalues --- 0.28260 0.28966 0.29565 0.30311 0.31792 Eigenvalues --- 0.32408 0.32760 0.33597 0.34511 0.34539 Eigenvalues --- 0.34550 0.34682 0.34713 0.34863 0.35062 Eigenvalues --- 0.35454 0.35488 0.35550 0.35592 0.35657 Eigenvalues --- 0.35708 0.35737 0.36001 0.36054 0.36254 Eigenvalues --- 0.36372 0.40290 0.41447 0.42024 0.42653 Eigenvalues --- 0.42953 0.43472 0.44413 0.45784 0.46400 Eigenvalues --- 0.46629 0.46831 0.47411 0.47739 0.47805 Eigenvalues --- 0.48088 0.49202 0.49772 0.50232 0.51878 Eigenvalues --- 0.52586 0.53668 0.54865 0.56317 0.61017 Eigenvalues --- 0.64762 0.65373 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.87698532D-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= 2.37343139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 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0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000041 0.000004 NO Predicted change in Energy=-2.321831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705529 2.595687 2 9 0 -3.549865 -0.990126 1.769168 3 9 0 -6.992502 -0.954783 -1.395900 4 8 0 -0.814894 0.233606 -1.268206 5 7 0 -2.115218 2.018409 0.699903 6 7 0 1.554680 -1.054361 0.250363 7 7 0 -1.846379 2.725118 -0.422548 8 7 0 -3.654815 3.571693 0.625260 9 7 0 8.629483 0.996601 -1.668682 10 6 0 -1.513364 -0.223575 -0.136421 11 6 0 -0.879281 -1.582873 0.286746 12 6 0 -1.363350 0.816527 1.001555 13 6 0 -2.998599 -0.432828 -0.467603 14 6 0 -0.818253 -2.562407 -0.889777 15 6 0 0.488378 -1.411236 0.896978 16 6 0 -3.943182 -0.800829 0.488944 17 6 0 -3.470800 -0.251721 -1.767523 18 6 0 2.657451 -0.985968 1.075778 19 6 0 -5.286569 -0.982321 0.210837 20 6 0 -4.810216 -0.423498 -2.099746 21 6 0 -3.199277 2.529230 1.301087 22 6 0 2.415493 -1.303185 2.383779 23 6 0 -5.696056 -0.785862 -1.098646 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796614 3.644121 -0.421164 26 6 0 5.150545 -0.725507 1.208342 27 6 0 3.987691 -0.017260 -0.784458 28 6 0 6.355413 -0.321155 0.656531 29 6 0 5.187294 0.388583 -1.347589 30 6 0 6.376830 0.239173 -0.626060 31 6 0 7.622637 0.657827 -1.202981 32 1 0 -1.531813 -1.999883 1.058741 33 1 0 -0.308646 1.079694 1.102035 34 1 0 -1.729309 0.428591 1.951058 35 1 0 -0.158118 -2.178131 -1.668078 36 1 0 -1.813813 -2.713995 -1.313568 37 1 0 -0.436525 -3.528277 -0.550785 38 1 0 -1.009722 1.181075 -1.368037 39 1 0 -2.757249 0.025038 -2.533759 40 1 0 -5.983814 -1.264678 0.989154 41 1 0 -5.164368 -0.280493 -3.113277 42 1 0 -3.607932 2.119678 2.213443 43 1 0 3.100203 -1.310081 3.218784 44 1 0 -2.865141 4.390455 -1.199304 45 1 0 5.151558 -1.173605 2.195740 46 1 0 3.060959 0.095212 -1.334439 47 1 0 7.278859 -0.442943 1.210993 48 1 0 5.206610 0.821599 -2.341237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072906 3.500403 6.084420 2.958009 0.000000 6 N 2.560173 5.326094 8.704851 3.095124 4.807511 7 N 5.961446 4.637728 6.400912 2.826081 1.353369 8 N 7.157592 4.704225 5.976139 4.774221 2.188292 9 N 9.348760 12.810247 15.745753 9.483607 11.050018 10 C 3.851410 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111421 6.371599 2.391991 3.829814 12 C 3.662637 2.938379 6.369670 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855170 14 C 3.921321 4.123561 6.400154 2.821508 5.019271 15 C 1.745436 4.152765 7.837679 3.015302 4.310454 16 C 5.233185 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616529 18 C 2.534640 6.245925 9.961515 4.363348 5.652074 19 C 6.540925 2.333366 2.343623 4.864353 4.393294 20 C 7.397918 4.108289 2.353728 4.133503 4.589548 21 C 5.940791 3.567615 5.813832 4.190040 1.340725 22 C 1.715843 6.005102 10.144838 5.112155 5.864791 23 C 7.495833 3.587787 1.340772 4.989369 4.890921 24 C 3.982047 7.620068 11.114146 5.148122 6.601192 25 C 7.097662 5.180848 6.301231 4.034391 2.089026 26 C 4.706722 8.722481 12.421282 6.529904 7.783245 27 C 4.968615 8.017619 11.037094 4.833401 6.602482 28 C 6.080643 9.989996 13.519645 7.444842 8.787892 29 C 6.287031 9.378323 12.253750 6.004713 7.757270 30 C 6.760104 10.285308 13.444598 7.220337 8.777171 31 C 8.191296 11.677938 14.705102 8.448441 10.014888 32 H 2.775944 2.365766 6.077550 3.304108 4.076248 33 H 3.336558 3.903168 7.419751 2.567137 2.075234 34 H 3.342406 2.315224 6.388822 3.352288 2.059572 35 H 4.387235 4.972923 6.948343 2.531349 5.200819 36 H 4.788420 3.935588 5.469956 3.112595 5.151752 37 H 3.828417 4.638672 7.093513 3.848327 5.928571 38 H 5.213355 4.583503 6.352663 0.972432 2.489905 39 H 6.456329 4.491545 4.493567 2.327631 3.852570 40 H 6.947509 2.570585 2.608059 5.835946 5.082161 41 H 8.350631 5.191191 2.597330 4.752527 5.396536 42 H 5.819444 3.141916 5.825374 4.845638 2.128204 43 H 2.452851 6.813748 11.103344 6.151750 6.680137 44 H 8.044372 6.183148 6.756133 4.635478 3.129852 45 H 4.440705 8.713805 12.665937 7.041144 8.076665 46 H 4.896769 7.383314 10.108330 3.878888 5.884729 47 H 6.781882 10.856898 14.516530 8.491937 9.724616 48 H 7.107953 9.841424 12.363961 6.144561 8.018107 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611965 10.690384 12.759202 0.000000 10 C 3.201985 2.981201 4.423802 10.330247 0.000000 11 C 2.490947 4.471819 5.864105 10.044600 1.558469 12 C 3.546747 2.429837 3.603241 10.345014 1.548970 13 C 4.651251 3.361885 4.202518 11.777018 1.536031 14 C 3.033963 5.406780 6.925937 10.125855 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508874 4.202346 4.384141 12.882470 2.574553 17 C 5.474628 3.648188 4.514174 12.164906 2.548105 18 C 1.379164 6.025083 7.798714 6.864969 4.409804 19 C 6.841743 5.097175 4.855245 14.181158 3.864371 20 C 6.814169 4.638007 4.972138 13.521391 3.842375 21 C 6.045350 2.199915 1.323249 12.291788 3.533647 22 C 2.313953 6.501250 7.981570 7.766926 4.790918 23 C 7.380047 5.253961 5.111439 14.447255 4.328620 24 C 2.457777 6.734989 8.664389 5.389478 5.513612 25 C 6.438979 1.321936 1.355270 11.794972 4.084958 26 C 3.735788 7.970167 9.815308 4.831763 6.816745 27 C 2.840065 6.456623 8.560127 4.832805 5.542934 28 C 4.873356 8.815531 10.740573 3.509201 7.909232 29 C 4.222726 7.469113 9.602458 3.510193 6.836701 30 C 5.068971 8.593166 10.644500 2.595228 7.918904 31 C 6.470232 9.723427 11.790420 1.159907 9.240181 32 H 3.327752 4.961734 5.978085 10.939365 2.141033 33 H 2.958298 2.719631 4.199311 9.358095 2.164169 34 H 3.984482 3.304807 3.917193 10.987708 2.197617 35 H 2.806590 5.333237 7.109624 9.343493 2.828949 36 H 4.067802 5.511708 6.830681 11.088601 2.770945 37 H 3.275210 6.411637 7.883530 10.193956 3.500334 38 H 3.767301 1.994496 4.084703 9.645657 1.934832 39 H 5.244918 3.546453 4.833610 11.460801 2.712247 40 H 7.577529 5.918594 5.380255 15.024178 4.726070 41 H 7.553711 5.223292 5.576267 13.927963 4.711129 42 H 6.370304 3.227704 2.152410 12.887456 3.924272 43 H 3.356420 7.349204 8.728593 7.731820 5.807142 44 H 7.161172 2.101088 2.150114 11.994372 4.924052 45 H 4.090995 8.427728 10.126029 5.633783 7.124796 46 H 2.470221 5.641800 7.812039 5.650902 4.739335 47 H 5.836340 9.796685 11.662144 3.491275 8.897575 48 H 4.855121 7.553105 9.741045 3.492710 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087742 1.393788 3.843073 4.491973 17 C 3.564822 3.640096 1.394835 3.625702 4.911123 18 C 3.672512 4.406965 5.888879 4.292911 2.217589 19 C 4.448664 4.387794 2.448884 4.865581 5.831362 20 C 4.742546 4.799647 2.438428 4.687721 6.166934 21 C 4.829147 2.528576 3.455767 6.032738 5.411966 22 C 3.915522 4.547898 6.180639 4.770631 2.436396 23 C 5.075023 5.074528 2.792690 5.195450 6.528463 24 C 4.940211 5.517364 7.019196 5.351656 3.585572 25 C 5.612377 3.474718 4.082214 6.531042 6.171329 26 C 6.159807 6.697123 8.324842 6.588084 4.722602 27 C 5.223604 5.702515 7.005807 5.439297 4.124995 28 C 7.353195 7.809780 9.421979 7.673054 5.972285 29 C 6.584908 6.972270 8.273931 6.707050 5.509740 30 C 7.536857 7.930501 9.400817 7.725776 6.302171 31 C 8.917547 9.253817 10.702382 9.039725 7.719359 32 H 1.093467 2.822023 2.633790 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182334 2.623362 34 H 2.745627 1.089025 2.864098 4.224504 3.068254 35 H 2.166967 4.188974 3.543382 1.090504 2.754196 36 H 2.171127 4.245856 2.706122 1.092575 3.447286 37 H 2.163814 4.705963 4.019073 1.092491 2.726413 38 H 3.224087 2.423410 2.714977 3.778764 3.754288 39 H 3.750652 3.881733 2.129998 3.627293 4.936287 40 H 5.162449 5.067569 3.424270 5.647788 6.474508 41 H 5.623017 5.708155 3.422477 5.388859 7.022412 42 H 4.986640 2.864441 3.751611 6.271699 5.565985 43 H 4.950510 5.418659 7.180140 5.814025 3.496090 44 H 6.467816 4.457815 4.880293 7.254506 7.021404 45 H 6.338989 6.915976 8.606231 6.862057 4.846493 46 H 4.579269 5.054866 6.143978 4.723234 3.723812 47 H 8.289085 8.736012 10.413642 8.629518 6.866355 48 H 7.051656 7.371475 8.509379 7.060963 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795509 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507459 4.150154 6.834372 4.228052 4.783241 22 C 6.653985 7.279240 1.367493 8.009145 8.549077 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898631 7.768203 1.475717 9.252276 9.141085 25 C 4.679797 4.176698 7.309267 5.291811 4.839190 26 C 9.122449 9.132789 2.510165 10.487818 10.500067 27 C 8.070581 7.526651 2.483628 9.377305 8.904952 28 C 10.311122 10.121034 3.780564 11.669256 11.501253 29 C 9.388991 8.691888 3.763270 10.677540 10.058599 30 C 10.432041 9.925710 4.269777 11.757011 11.303135 31 C 11.779579 11.144969 5.705075 13.089560 12.511966 32 H 2.752653 3.847533 4.310250 3.981528 4.817567 33 H 4.137886 4.472834 3.614607 5.461305 5.724955 34 H 2.924121 4.162146 4.691562 4.203943 5.160140 35 H 4.569072 3.833381 4.108215 5.591180 4.990700 36 H 3.382819 3.002411 5.356049 4.169237 3.852646 37 H 4.562527 4.628509 4.322238 5.530361 5.582840 38 H 3.997689 2.875657 4.910852 5.046241 4.189727 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646193 1.082430 3.409724 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408175 4.635777 7.084797 4.055940 5.149449 43 H 7.571040 8.316337 2.212137 8.915891 9.573271 44 H 5.564332 4.715877 8.036227 6.059581 5.269560 45 H 9.261016 9.534274 2.740454 10.626897 10.874318 46 H 7.292846 6.555288 2.672249 8.557463 7.925285 47 H 11.250940 11.156312 4.655166 12.616705 12.534238 48 H 9.713953 8.762340 4.630496 10.948699 10.096800 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794002 8.842632 0.000000 24 C 7.836947 2.538235 9.782025 0.000000 25 C 2.090758 7.714247 5.337649 8.011829 0.000000 26 C 8.962223 3.032470 11.089390 1.400410 9.214460 27 C 7.904847 3.763394 9.719280 1.400180 7.717803 28 C 9.991609 4.412566 12.187473 2.421604 10.032170 29 C 9.051653 4.946520 10.949364 2.421763 8.671769 30 C 10.032949 5.208665 12.125535 2.794252 9.787120 31 C 11.264383 6.620028 13.397116 4.229572 10.866922 32 H 4.832393 4.221652 4.844489 5.693784 5.970312 33 H 3.239833 3.839521 6.111258 4.610132 3.884122 34 H 2.644986 4.512835 5.148851 5.949104 4.135965 35 H 6.342226 4.879196 5.738590 4.915890 6.512686 36 H 6.020576 5.792046 4.340010 6.411933 6.495223 37 H 6.910544 4.657973 5.956816 5.393536 7.551829 38 H 3.706197 5.655066 5.089513 5.584821 3.186871 39 H 4.601349 7.259726 3.369524 7.387653 4.190749 40 H 4.716427 8.514389 2.161245 9.971984 6.020262 41 H 5.589520 9.419014 2.144021 9.810774 5.315669 42 H 1.080335 6.930127 4.875690 8.206711 3.150129 43 H 7.622422 1.079864 9.812705 2.942943 8.518555 44 H 3.134926 8.552258 5.900718 8.602985 1.080376 45 H 9.178662 2.745579 11.343458 2.162023 9.655677 46 H 7.215330 4.024586 8.804384 2.146265 6.909412 47 H 10.891890 5.076197 13.183340 3.404404 10.994689 48 H 9.318876 5.884795 11.090359 3.404816 8.700856 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073924 7.526061 8.390385 33 H 5.750897 4.818783 6.824261 6.056703 6.956175 34 H 7.015409 6.353418 8.221962 7.663032 8.508049 35 H 6.210137 4.757928 7.160883 5.938363 7.045190 36 H 7.669185 6.419485 8.737462 7.657848 8.733871 37 H 6.493489 5.652923 7.607475 6.899567 7.785959 38 H 6.944183 5.172109 7.784651 6.247517 7.483238 39 H 8.780651 6.968217 9.661180 8.040828 9.333625 40 H 11.149561 10.204541 12.379718 11.532011 12.556114 41 H 11.192491 9.447374 12.120993 10.522463 11.817595 42 H 9.263705 8.440817 10.375447 9.645394 10.549623 43 H 2.930444 4.299414 4.259050 5.300298 5.283871 44 H 9.809233 8.158515 10.519602 8.993258 10.147698 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270207 3.313881 0.000000 34 H 9.872154 2.594748 1.778499 0.000000 35 H 8.294524 3.058489 4.278973 4.728824 0.000000 36 H 10.021378 2.493457 4.742651 4.532192 1.775994 37 H 9.104885 2.475120 4.897098 4.856677 1.774472 38 H 8.649778 4.034889 2.569638 3.478567 3.478437 39 H 10.483960 4.302099 4.508542 4.618776 3.515514 40 H 13.915351 4.512835 6.141364 4.679020 6.467922 41 H 12.962916 5.792883 6.572442 6.160350 5.545464 42 H 11.829398 4.755459 3.633467 2.541229 6.740815 43 H 6.623978 5.157246 4.670322 5.287182 5.937304 44 H 11.132207 6.907456 4.774198 5.187606 7.119975 45 H 4.583850 6.829565 6.007277 7.069175 6.643103 46 H 4.598122 5.586617 4.273154 5.818272 3.954979 47 H 2.675285 8.948475 7.739544 9.080439 8.161407 48 H 2.675750 8.057726 6.506979 8.166102 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143443 4.684442 2.397745 0.000000 40 H 4.979152 6.186090 6.023260 4.948233 0.000000 41 H 4.515208 6.282274 4.737418 2.494677 4.297680 42 H 6.246844 7.042597 4.523126 5.258051 4.312490 43 H 6.830867 5.624810 6.643513 8.317694 9.353752 44 H 7.182726 8.308133 3.710953 4.566101 6.818798 45 H 7.950122 6.656918 7.497093 9.292692 11.200922 46 H 5.626320 5.096684 4.213154 5.940945 9.436965 47 H 9.706069 8.494134 8.831162 10.722203 13.289957 48 H 7.927349 7.346572 6.302310 8.005911 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462226 7.600858 0.000000 44 H 5.546846 4.165934 9.359537 0.000000 45 H 11.636221 9.358135 2.296367 10.332113 0.000000 46 H 8.423860 7.820488 4.765315 7.320248 4.294493 47 H 13.174203 11.229166 4.716388 11.492259 2.455403 48 H 10.457908 10.006311 6.316236 8.899096 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694614774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273333943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000330 -0.000003094 -0.000002220 2 9 0.000000294 -0.000002061 -0.000000357 3 9 -0.000000489 0.000001775 0.000000238 4 8 -0.000000377 0.000001612 0.000000395 5 7 -0.000000378 -0.000000691 0.000002873 6 7 -0.000000102 -0.000000506 -0.000001235 7 7 0.000000224 0.000000404 0.000003470 8 7 0.000000262 -0.000000942 0.000005039 9 7 -0.000000523 0.000001747 -0.000000288 10 6 -0.000000003 0.000000062 0.000000375 11 6 0.000000086 -0.000000243 -0.000001565 12 6 0.000000294 -0.000001226 0.000001084 13 6 -0.000000206 0.000000619 0.000000044 14 6 -0.000000230 0.000000965 -0.000002900 15 6 0.000000273 -0.000001099 -0.000001684 16 6 0.000000406 -0.000000472 -0.000000001 17 6 -0.000000349 0.000002253 0.000000498 18 6 0.000000201 -0.000001187 -0.000001516 19 6 -0.000000313 -0.000000171 -0.000000290 20 6 -0.000000406 0.000002530 0.000000503 21 6 0.000000543 -0.000001529 0.000003852 22 6 0.000000572 -0.000003035 -0.000001878 23 6 0.000000123 0.000001374 0.000000485 24 6 0.000000157 -0.000000780 -0.000001329 25 6 0.000000011 0.000000478 0.000005301 26 6 0.000000269 -0.000001524 -0.000001881 27 6 -0.000000199 0.000000923 -0.000000738 28 6 -0.000000123 -0.000000970 -0.000001493 29 6 -0.000000133 0.000001387 -0.000000244 30 6 -0.000000100 0.000000659 -0.000000933 31 6 0.000000084 0.000001342 -0.000000656 32 1 0.000000261 -0.000001349 -0.000001931 33 1 0.000000255 -0.000001315 0.000001493 34 1 0.000000302 -0.000002336 0.000000923 35 1 -0.000000387 0.000001952 -0.000002394 36 1 -0.000000321 0.000001557 -0.000002799 37 1 -0.000000159 0.000000613 -0.000004061 38 1 -0.000000141 0.000001726 0.000001708 39 1 -0.000000421 0.000003062 0.000000699 40 1 0.000000245 -0.000001117 -0.000000213 41 1 -0.000000619 0.000003801 0.000000783 42 1 0.000000337 -0.000002515 0.000003331 43 1 0.000000648 -0.000003931 -0.000002076 44 1 -0.000000154 0.000001459 0.000005901 45 1 0.000000384 -0.000002760 -0.000002190 46 1 -0.000000254 0.000001474 -0.000000387 47 1 0.000000259 -0.000001597 -0.000001784 48 1 -0.000000432 0.000002674 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000072 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= -5.00D-12 DEPred=-2.32D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00209 0.00311 0.00347 0.00473 0.00586 Eigenvalues --- 0.00779 0.00958 0.01195 0.01463 0.01503 Eigenvalues --- 0.01720 0.01845 0.01941 0.02098 0.02103 Eigenvalues --- 0.02151 0.02164 0.02187 0.02197 0.02206 Eigenvalues --- 0.02213 0.02215 0.02216 0.02244 0.02253 Eigenvalues --- 0.02262 0.02277 0.02288 0.02326 0.02473 Eigenvalues --- 0.02513 0.02601 0.02780 0.03380 0.03893 Eigenvalues --- 0.04930 0.05132 0.05319 0.05568 0.05616 Eigenvalues --- 0.05689 0.05939 0.06488 0.06508 0.06868 Eigenvalues --- 0.07653 0.08291 0.08343 0.09308 0.12388 Eigenvalues --- 0.14509 0.15205 0.15659 0.15954 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16024 0.16087 0.16146 0.16339 0.17082 Eigenvalues --- 0.17539 0.19320 0.20070 0.21956 0.22139 Eigenvalues --- 0.22767 0.22929 0.23330 0.23934 0.24022 Eigenvalues --- 0.24215 0.24776 0.24837 0.24994 0.25186 Eigenvalues --- 0.25329 0.25762 0.25904 0.26547 0.27303 Eigenvalues --- 0.28297 0.28927 0.29579 0.30541 0.31790 Eigenvalues --- 0.32407 0.32868 0.33413 0.34514 0.34549 Eigenvalues --- 0.34565 0.34680 0.34833 0.34871 0.35055 Eigenvalues --- 0.35463 0.35487 0.35557 0.35595 0.35653 Eigenvalues --- 0.35706 0.35737 0.36006 0.36058 0.36250 Eigenvalues --- 0.36361 0.40237 0.41570 0.42024 0.42664 Eigenvalues --- 0.43008 0.43476 0.44351 0.45772 0.46379 Eigenvalues --- 0.46719 0.46858 0.47435 0.47735 0.47822 Eigenvalues --- 0.48095 0.49139 0.49779 0.50130 0.51927 Eigenvalues --- 0.52576 0.53645 0.54869 0.56330 0.61050 Eigenvalues --- 0.64873 0.65248 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.89590300D-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= 2.08802640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 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-3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.647092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705520 2.595685 2 9 0 -3.549865 -0.990157 1.769159 3 9 0 -6.992503 -0.954772 -1.395909 4 8 0 -0.814895 0.233618 -1.268200 5 7 0 -2.115230 2.018402 0.699916 6 7 0 1.554684 -1.054362 0.250359 7 7 0 -1.846384 2.725121 -0.422528 8 7 0 -3.654823 3.571689 0.625280 9 7 0 8.629491 0.996578 -1.668695 10 6 0 -1.513366 -0.223574 -0.136420 11 6 0 -0.879278 -1.582873 0.286741 12 6 0 -1.363359 0.816521 1.001564 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818248 -2.562400 -0.889788 15 6 0 0.488381 -1.411234 0.896974 16 6 0 -3.943182 -0.800843 0.488937 17 6 0 -3.470801 -0.251701 -1.767522 18 6 0 2.657454 -0.985963 1.075777 19 6 0 -5.286569 -0.982332 0.210828 20 6 0 -4.810217 -0.423475 -2.099747 21 6 0 -3.199289 2.529220 1.301101 22 6 0 2.415493 -1.303176 2.383779 23 6 0 -5.696056 -0.785855 -1.098652 24 6 0 3.952196 -0.574305 0.499652 25 6 0 -2.796618 3.644125 -0.421139 26 6 0 5.150541 -0.725452 1.208363 27 6 0 3.987704 -0.017320 -0.784486 28 6 0 6.355410 -0.321107 0.656551 29 6 0 5.187308 0.388515 -1.347620 30 6 0 6.376836 0.239161 -0.626067 31 6 0 7.622645 0.657809 -1.202991 32 1 0 -1.531808 -1.999889 1.058734 33 1 0 -0.308657 1.079691 1.102053 34 1 0 -1.729324 0.428576 1.951061 35 1 0 -0.158114 -2.178118 -1.668087 36 1 0 -1.813808 -2.713987 -1.313580 37 1 0 -0.436518 -3.528272 -0.550802 38 1 0 -1.009719 1.181089 -1.368021 39 1 0 -2.757250 0.025071 -2.533753 40 1 0 -5.983813 -1.264702 0.989142 41 1 0 -5.164370 -0.280454 -3.113275 42 1 0 -3.607950 2.119663 2.213452 43 1 0 3.100201 -1.310071 3.218784 44 1 0 -2.865142 4.390465 -1.199273 45 1 0 5.151548 -1.173500 2.195784 46 1 0 3.060978 0.095110 -1.334487 47 1 0 7.278850 -0.442851 1.211033 48 1 0 5.206631 0.821484 -2.341288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601447 4.266525 6.292171 0.000000 5 N 5.072894 3.500412 6.084409 2.958007 0.000000 6 N 2.560173 5.326096 8.704856 3.095129 4.807520 7 N 5.961430 4.637739 6.400908 2.826078 1.353370 8 N 7.157580 4.704244 5.976132 4.774220 2.188291 9 N 9.348762 12.810256 15.745757 9.483614 11.050043 10 C 3.851404 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371604 2.391991 3.829814 12 C 3.662626 2.938383 6.369663 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921326 4.123552 6.400160 2.821511 5.019270 15 C 1.745436 4.152763 7.837684 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616517 18 C 2.534641 6.245927 9.961519 4.363349 5.652078 19 C 6.540924 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589535 21 C 5.940781 3.567632 5.813823 4.190040 1.340725 22 C 1.715843 6.005101 10.144841 5.112151 5.864787 23 C 7.495834 3.587786 1.340772 4.989368 4.890912 24 C 3.982048 7.620072 11.114150 5.148126 6.601204 25 C 7.097647 5.180864 6.301228 4.034389 2.089026 26 C 4.706722 8.722478 12.421285 6.529901 7.783231 27 C 4.968618 8.017634 11.037100 4.833415 6.602531 28 C 6.080643 9.989995 13.519649 7.444842 8.787885 29 C 6.287034 9.378339 12.253756 6.004727 7.757319 30 C 6.760106 10.285316 13.444603 7.220344 8.777193 31 C 8.191299 11.677947 14.705107 8.448448 10.014912 32 H 2.775943 2.365760 6.077559 3.304109 4.076248 33 H 3.336541 3.903169 7.419746 2.567142 2.075234 34 H 3.342400 2.315224 6.388811 3.352288 2.059571 35 H 4.387240 4.972915 6.948347 2.531351 5.200819 36 H 4.788425 3.935576 5.469963 3.112597 5.151750 37 H 3.828428 4.638661 7.093521 3.848330 5.928572 38 H 5.213341 4.583508 6.352667 0.972432 2.489901 39 H 6.456329 4.491545 4.493568 2.327629 3.852555 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597329 4.752526 5.396520 42 H 5.819440 3.141934 5.825361 4.845639 2.128205 43 H 2.452851 6.813746 11.103346 6.151746 6.680131 44 H 8.044356 6.183165 6.756133 4.635476 3.129851 45 H 4.440703 8.713794 12.665941 7.041137 8.076628 46 H 4.896774 7.383337 10.108338 3.878914 5.884809 47 H 6.781881 10.856893 14.516532 8.491933 9.724595 48 H 7.107957 9.841445 12.363967 6.144581 8.018178 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690404 12.759227 0.000000 10 C 3.201989 2.981201 4.423804 10.330255 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546758 2.429836 3.603241 10.345035 1.548969 13 C 4.651255 3.361885 4.202520 11.777024 1.536031 14 C 3.033961 5.406781 6.925940 10.125847 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508877 4.202351 4.384151 12.882477 2.574552 17 C 5.474634 3.648179 4.514164 12.164910 2.548105 18 C 1.379164 6.025082 7.798716 6.864971 4.409806 19 C 6.841747 5.097178 4.855252 14.181164 3.864371 20 C 6.814175 4.637998 4.972126 13.521394 3.842375 21 C 6.045360 2.199915 1.323248 12.291815 3.533649 22 C 2.313953 6.501240 7.981563 7.766929 4.790915 23 C 7.380051 5.253957 5.111434 14.447259 4.328620 24 C 2.457777 6.734995 8.664398 5.389479 5.513616 25 C 6.438984 1.321936 1.355270 11.794993 4.084959 26 C 3.735792 7.970145 9.815286 4.831764 6.816742 27 C 2.840061 6.456669 8.560178 4.832805 5.542950 28 C 4.873359 8.815517 10.740559 3.509203 7.909232 29 C 4.222723 7.469160 9.602511 3.510192 6.836716 30 C 5.068972 8.593182 10.644520 2.595227 7.918912 31 C 6.470232 9.723446 11.790443 1.159907 9.240189 32 H 3.327750 4.961735 5.978090 10.939363 2.141034 33 H 2.958311 2.719630 4.199308 9.358122 2.164170 34 H 3.984496 3.304806 3.917192 10.987734 2.197616 35 H 2.806589 5.333238 7.109626 9.343484 2.828950 36 H 4.067801 5.511709 6.830683 11.088593 2.770944 37 H 3.275206 6.411637 7.883533 10.193943 3.500335 38 H 3.767302 1.994492 4.084702 9.645663 1.934833 39 H 5.244924 3.546438 4.833594 11.460803 2.712246 40 H 7.577531 5.918599 5.380266 15.024185 4.726070 41 H 7.553719 5.223278 5.576247 13.927966 4.711129 42 H 6.370318 3.227705 2.152409 12.887488 3.924275 43 H 3.356420 7.349192 8.728584 7.731826 5.807139 44 H 7.161176 2.101088 2.150113 11.994391 4.924054 45 H 4.091003 8.427684 10.125980 5.633784 7.124788 46 H 2.470211 5.641881 7.812123 5.650900 4.739361 47 H 5.836344 9.796656 11.662111 3.491278 8.897571 48 H 4.855116 7.553178 9.741125 3.492708 7.149262 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843070 4.491973 17 C 3.564829 3.640089 1.394835 3.625712 4.911128 18 C 3.672513 4.406971 5.888881 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865580 5.831364 20 C 4.742553 4.799640 2.438428 4.687731 6.166939 21 C 4.829149 2.528576 3.455767 6.032740 5.411969 22 C 3.915522 4.547896 6.180639 4.770636 2.436396 23 C 5.075027 5.074522 2.792690 5.195455 6.528467 24 C 4.940211 5.517376 7.019200 5.351654 3.585573 25 C 5.612378 3.474717 4.082217 6.531044 6.171328 26 C 6.159811 6.697115 8.324842 6.588100 4.722605 27 C 5.223599 5.702556 7.005819 5.439273 4.124992 28 C 7.353198 7.809778 9.421980 7.673065 5.972287 29 C 6.584905 6.972309 8.273942 6.707027 5.509738 30 C 7.536857 7.930521 9.400823 7.725770 6.302171 31 C 8.917547 9.253838 10.702388 9.039718 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182337 2.623363 34 H 2.745627 1.089025 2.864092 4.224503 3.068260 35 H 2.166967 4.188975 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726416 38 H 3.224087 2.423407 2.714981 3.778767 3.754283 39 H 3.750659 3.881725 2.129997 3.627307 4.936292 40 H 5.162449 5.067567 3.424270 5.647784 6.474508 41 H 5.623026 5.708147 3.422477 5.388873 7.022418 42 H 4.986646 2.864444 3.751611 6.271703 5.565993 43 H 4.950510 5.418655 7.180139 5.814029 3.496090 44 H 6.467817 4.457815 4.880297 7.254508 7.021401 45 H 6.338998 6.915950 8.606227 6.862089 4.846499 46 H 4.579260 5.054931 6.143996 4.723188 3.723808 47 H 8.289090 8.735999 10.413640 8.629538 6.866358 48 H 7.051649 7.371530 8.509394 7.060927 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795513 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507465 4.150143 6.834377 4.228053 4.783227 22 C 6.653984 7.279241 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898635 7.768207 1.475717 9.252280 9.141089 25 C 4.679807 4.176689 7.309266 5.291818 4.839181 26 C 9.122448 9.132791 2.510165 10.487818 10.500070 27 C 8.070593 7.526658 2.483629 9.377315 8.904958 28 C 10.311122 10.121036 3.780564 11.669258 11.501256 29 C 9.389003 8.691896 3.763270 10.677551 10.058605 30 C 10.432048 9.925716 4.269778 11.757018 11.303140 31 C 11.779586 11.144974 5.705076 13.089567 12.511970 32 H 2.752654 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472831 3.614613 5.461303 5.724951 34 H 2.924115 4.162137 4.691574 4.203935 5.160129 35 H 4.569068 3.833388 4.108217 5.591179 4.990708 36 H 3.382813 3.002423 5.356051 4.169234 3.852658 37 H 4.562523 4.628520 4.322240 5.530360 5.582852 38 H 3.997694 2.875659 4.910847 5.046246 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408180 4.635766 7.084808 4.055939 5.149435 43 H 7.571038 8.316337 2.212138 8.915892 9.573272 44 H 5.564343 4.715871 8.036224 6.059591 5.269553 45 H 9.261011 9.534276 2.740455 10.626895 10.874322 46 H 7.292864 6.555298 2.672250 8.557477 7.925292 47 H 11.250937 11.156313 4.655166 12.616704 12.534240 48 H 9.713969 8.762349 4.630497 10.948712 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.793994 8.842633 0.000000 24 C 7.836959 2.538236 9.782029 0.000000 25 C 2.090758 7.714236 5.337648 8.011835 0.000000 26 C 8.962207 3.032467 11.089392 1.400410 9.214435 27 C 7.904898 3.763399 9.719287 1.400180 7.717851 28 C 9.991601 4.412564 12.187475 2.421604 10.032153 29 C 9.051704 4.946525 10.949371 2.421763 8.671819 30 C 10.032972 5.208667 12.125540 2.794253 9.787136 31 C 11.264409 6.620031 13.397120 4.229573 10.866941 32 H 4.832398 4.221651 4.844497 5.693783 5.970315 33 H 3.239831 3.839514 6.111254 4.610147 3.884119 34 H 2.644985 4.512839 5.148840 5.949120 4.135964 35 H 6.342228 4.879200 5.738593 4.915889 6.512687 36 H 6.020576 5.792050 4.340015 6.411931 6.495226 37 H 6.910547 4.657981 5.956822 5.393532 7.551831 38 H 3.706195 5.655055 5.089517 5.584820 3.186869 39 H 4.601334 7.259726 3.369525 7.387656 4.190733 40 H 4.716433 8.514389 2.161245 9.971987 6.020273 41 H 5.589502 9.419017 2.144021 9.810779 5.315653 42 H 1.080335 6.930130 4.875679 8.206728 3.150129 43 H 7.622416 1.079864 9.812705 2.942945 8.518542 44 H 3.134926 8.552246 5.900719 8.602987 1.080376 45 H 9.178620 2.745570 11.343460 2.162023 9.655627 46 H 7.215411 4.024593 8.804394 2.146265 6.909496 47 H 10.891864 5.076193 13.183341 3.404404 10.994654 48 H 9.318951 5.884801 11.090368 3.404816 8.700935 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526057 8.390384 33 H 5.750886 4.818836 6.824258 6.056753 6.956200 34 H 7.015406 6.353460 8.221965 7.663074 8.508073 35 H 6.210155 4.757899 7.160896 5.938337 7.045184 36 H 7.669200 6.419462 8.737473 7.657827 8.733866 37 H 6.493511 5.652886 7.607490 6.899533 7.785950 38 H 6.944167 5.172130 7.784640 6.247538 7.483243 39 H 8.780653 6.968222 9.661183 8.040833 9.333629 40 H 11.149560 10.204551 12.379718 11.532022 12.556120 41 H 11.192496 9.447378 12.120998 10.522467 11.817599 42 H 9.263695 8.440870 10.375444 9.645448 10.549650 43 H 2.930438 4.299423 4.259046 5.300307 5.283875 44 H 9.809205 8.158561 10.519581 8.993307 10.147712 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270234 3.313878 0.000000 34 H 9.872179 2.594746 1.778499 0.000000 35 H 8.294517 3.058488 4.278978 4.728826 0.000000 36 H 10.021372 2.493458 4.742653 4.532188 1.775994 37 H 9.104874 2.475120 4.897101 4.856677 1.774472 38 H 8.649784 4.034890 2.569636 3.478565 3.478440 39 H 10.483964 4.302108 4.508538 4.618767 3.515526 40 H 13.915358 4.512836 6.141361 4.679012 6.467918 41 H 12.962920 5.792894 6.572437 6.160338 5.545475 42 H 11.829428 4.755466 3.633467 2.541231 6.740818 43 H 6.623982 5.157245 4.670313 5.287185 5.937309 44 H 11.132224 6.907460 4.774195 5.187606 7.119977 45 H 4.583850 6.829572 6.007242 7.069154 6.643137 46 H 4.598122 5.586609 4.273238 5.818335 3.954922 47 H 2.675287 8.948478 7.739527 9.080431 8.161429 48 H 2.675749 8.057720 6.507048 8.166157 6.183146 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143460 4.684456 2.397744 0.000000 40 H 4.979146 6.186086 6.023265 4.948233 0.000000 41 H 4.515224 6.282290 4.737420 2.494679 4.297680 42 H 6.246845 7.042602 4.523126 5.258038 4.312492 43 H 6.830871 5.624818 6.643501 8.317693 9.353752 44 H 7.182730 8.308136 3.710951 4.566086 6.818811 45 H 7.950153 6.656964 7.497067 9.292695 11.200918 46 H 5.626278 5.096620 4.213199 5.940952 9.436979 47 H 9.706089 8.494162 8.831142 10.722205 13.289955 48 H 7.927314 7.346519 6.302346 8.005917 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462228 7.600859 0.000000 44 H 5.546832 4.165933 9.359522 0.000000 45 H 11.636229 9.358100 2.296346 10.332059 0.000000 46 H 8.423864 7.820568 4.765328 7.320331 4.294493 47 H 13.174208 11.229146 4.716380 11.492219 2.455401 48 H 10.457911 10.006386 6.316247 8.899176 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690693740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269413126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000547 -0.000003156 -0.000002003 2 9 0.000000338 -0.000002099 -0.000000374 3 9 -0.000000230 0.000001761 0.000000321 4 8 -0.000000154 0.000001442 0.000000647 5 7 0.000000386 -0.000000864 0.000002922 6 7 0.000000110 -0.000000296 -0.000001539 7 7 -0.000000210 0.000000507 0.000003909 8 7 0.000000154 -0.000000556 0.000005065 9 7 -0.000000209 0.000001824 -0.000000382 10 6 -0.000000063 0.000000188 0.000000027 11 6 0.000000003 -0.000000411 -0.000001680 12 6 0.000000203 -0.000001166 0.000001449 13 6 -0.000000055 0.000000554 0.000000246 14 6 -0.000000223 0.000001134 -0.000002720 15 6 0.000000075 -0.000001112 -0.000001673 16 6 -0.000000008 -0.000000550 -0.000000207 17 6 -0.000000303 0.000002107 0.000000486 18 6 0.000000256 -0.000001435 -0.000001552 19 6 0.000000128 -0.000000194 0.000000026 20 6 -0.000000408 0.000002592 0.000000522 21 6 0.000000286 -0.000001607 0.000003706 22 6 0.000000360 -0.000002882 -0.000001992 23 6 -0.000000311 0.000001407 0.000000223 24 6 0.000000034 -0.000000678 -0.000001381 25 6 0.000000042 0.000000595 0.000004832 26 6 0.000000176 -0.000001566 -0.000001715 27 6 -0.000000100 0.000000770 -0.000000608 28 6 0.000000243 -0.000000912 -0.000001557 29 6 -0.000000316 0.000001531 -0.000000493 30 6 -0.000000135 0.000000548 -0.000000731 31 6 -0.000000294 0.000001252 -0.000000556 32 1 0.000000133 -0.000001247 -0.000002014 33 1 0.000000233 -0.000001346 0.000001454 34 1 0.000000421 -0.000002325 0.000000970 35 1 -0.000000337 0.000001975 -0.000002513 36 1 -0.000000292 0.000001580 -0.000002793 37 1 -0.000000156 0.000000646 -0.000004025 38 1 -0.000000262 0.000001568 0.000001732 39 1 -0.000000535 0.000003032 0.000000645 40 1 0.000000151 -0.000001089 -0.000000269 41 1 -0.000000582 0.000003783 0.000000760 42 1 0.000000513 -0.000002657 0.000003347 43 1 0.000000573 -0.000003940 -0.000002045 44 1 -0.000000157 0.000001463 0.000005918 45 1 0.000000425 -0.000002779 -0.000002317 46 1 -0.000000243 0.000001555 -0.000000352 47 1 0.000000218 -0.000001644 -0.000001841 48 1 -0.000000425 0.000002699 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005918 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 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= 3.59D-11 DEPred=-1.65D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00233 0.00314 0.00360 0.00446 0.00589 Eigenvalues --- 0.00779 0.00966 0.01176 0.01471 0.01503 Eigenvalues --- 0.01717 0.01844 0.01941 0.02098 0.02103 Eigenvalues --- 0.02151 0.02164 0.02188 0.02197 0.02206 Eigenvalues --- 0.02213 0.02215 0.02217 0.02245 0.02252 Eigenvalues --- 0.02262 0.02277 0.02288 0.02326 0.02472 Eigenvalues --- 0.02513 0.02600 0.02783 0.03454 0.03887 Eigenvalues --- 0.04929 0.05109 0.05335 0.05586 0.05616 Eigenvalues --- 0.05689 0.05949 0.06495 0.06515 0.06842 Eigenvalues --- 0.07651 0.08212 0.08313 0.09311 0.12369 Eigenvalues --- 0.14583 0.15107 0.15537 0.15954 0.15960 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16027 0.16087 0.16145 0.16337 0.17090 Eigenvalues --- 0.17501 0.19344 0.20080 0.21963 0.22192 Eigenvalues --- 0.22760 0.23026 0.23319 0.23933 0.23979 Eigenvalues --- 0.24230 0.24781 0.24816 0.24991 0.25168 Eigenvalues --- 0.25327 0.25768 0.25914 0.26549 0.27380 Eigenvalues --- 0.28283 0.28965 0.29586 0.30330 0.31790 Eigenvalues --- 0.32408 0.32756 0.33577 0.34511 0.34541 Eigenvalues --- 0.34550 0.34681 0.34726 0.34864 0.35060 Eigenvalues --- 0.35457 0.35488 0.35552 0.35594 0.35659 Eigenvalues --- 0.35709 0.35738 0.36004 0.36053 0.36251 Eigenvalues --- 0.36366 0.40294 0.41470 0.42026 0.42653 Eigenvalues --- 0.42954 0.43472 0.44426 0.45787 0.46400 Eigenvalues --- 0.46626 0.46830 0.47412 0.47741 0.47818 Eigenvalues --- 0.48094 0.49207 0.49793 0.50167 0.51868 Eigenvalues --- 0.52566 0.53650 0.54881 0.56328 0.61043 Eigenvalues --- 0.64678 0.65402 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.51226453D-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= 2.32852493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 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0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 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D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92715 0.00000 0.00000 0.00006 0.00006 -2.92709 D90 0.21611 0.00000 0.00000 0.00005 0.00005 0.21617 D91 0.22930 0.00000 0.00000 0.00006 0.00006 0.22936 D92 -2.91063 0.00000 0.00000 0.00006 0.00006 -2.91057 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.147690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705530 2.595688 2 9 0 -3.549865 -0.990122 1.769169 3 9 0 -6.992502 -0.954785 -1.395899 4 8 0 -0.814893 0.233604 -1.268207 5 7 0 -2.115217 2.018410 0.699900 6 7 0 1.554680 -1.054361 0.250363 7 7 0 -1.846377 2.725118 -0.422551 8 7 0 -3.654814 3.571693 0.625255 9 7 0 8.629483 0.996603 -1.668681 10 6 0 -1.513364 -0.223575 -0.136421 11 6 0 -0.879282 -1.582873 0.286748 12 6 0 -1.363349 0.816528 1.001554 13 6 0 -2.998599 -0.432828 -0.467603 14 6 0 -0.818253 -2.562408 -0.889774 15 6 0 0.488378 -1.411236 0.896979 16 6 0 -3.943182 -0.800828 0.488945 17 6 0 -3.470800 -0.251724 -1.767523 18 6 0 2.657451 -0.985968 1.075779 19 6 0 -5.286569 -0.982319 0.210838 20 6 0 -4.810216 -0.423502 -2.099745 21 6 0 -3.199276 2.529231 1.301084 22 6 0 2.415494 -1.303186 2.383780 23 6 0 -5.696055 -0.785864 -1.098645 24 6 0 3.952192 -0.574304 0.499656 25 6 0 -2.796613 3.644121 -0.421168 26 6 0 5.150546 -0.725517 1.208338 27 6 0 3.987689 -0.017249 -0.784452 28 6 0 6.355414 -0.321165 0.656527 29 6 0 5.187291 0.388595 -1.347583 30 6 0 6.376829 0.239175 -0.626059 31 6 0 7.622636 0.657829 -1.202980 32 1 0 -1.531814 -1.999882 1.058743 33 1 0 -0.308645 1.079695 1.102033 34 1 0 -1.729308 0.428593 1.951057 35 1 0 -0.158118 -2.178133 -1.668076 36 1 0 -1.813814 -2.713996 -1.313565 37 1 0 -0.436526 -3.528278 -0.550781 38 1 0 -1.009722 1.181073 -1.368039 39 1 0 -2.757248 0.025033 -2.533760 40 1 0 -5.983814 -1.264675 0.989156 41 1 0 -5.164368 -0.280499 -3.113277 42 1 0 -3.607931 2.119680 2.213439 43 1 0 3.100204 -1.310081 3.218784 44 1 0 -2.865141 4.390454 -1.199309 45 1 0 5.151560 -1.173624 2.195732 46 1 0 3.060955 0.095232 -1.334430 47 1 0 7.278861 -0.442961 1.210986 48 1 0 5.206606 0.821620 -2.341228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601454 4.266524 6.292172 0.000000 5 N 5.072908 3.500402 6.084421 2.958009 0.000000 6 N 2.560174 5.326094 8.704850 3.095123 4.807509 7 N 5.961448 4.637727 6.400914 2.826081 1.353369 8 N 7.157594 4.704222 5.976139 4.774221 2.188292 9 N 9.348759 12.810245 15.745753 9.483606 11.050015 10 C 3.851411 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111421 6.371598 2.391990 3.829813 12 C 3.662639 2.938379 6.369670 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855170 14 C 3.921320 4.123562 6.400153 2.821508 5.019270 15 C 1.745436 4.152765 7.837679 3.015302 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616530 18 C 2.534640 6.245925 9.961514 4.363347 5.652073 19 C 6.540925 2.333366 2.343623 4.864353 4.393294 20 C 7.397918 4.108289 2.353728 4.133503 4.589550 21 C 5.940793 3.567612 5.813833 4.190040 1.340725 22 C 1.715843 6.005102 10.144838 5.112155 5.864792 23 C 7.495833 3.587787 1.340772 4.989369 4.890922 24 C 3.982047 7.620068 11.114145 5.148122 6.601191 25 C 7.097664 5.180846 6.301232 4.034391 2.089026 26 C 4.706722 8.722482 12.421281 6.529904 7.783248 27 C 4.968614 8.017617 11.037093 4.833398 6.602474 28 C 6.080643 9.989996 13.519645 7.444843 8.787894 29 C 6.287031 9.378321 12.253749 6.004710 7.757262 30 C 6.760104 10.285307 13.444597 7.220336 8.777168 31 C 8.191296 11.677936 14.705102 8.448440 10.014885 32 H 2.775944 2.365766 6.077549 3.304108 4.076248 33 H 3.336561 3.903168 7.419752 2.567137 2.075234 34 H 3.342408 2.315224 6.388823 3.352288 2.059572 35 H 4.387234 4.972923 6.948342 2.531348 5.200819 36 H 4.788420 3.935590 5.469955 3.112595 5.151753 37 H 3.828415 4.638673 7.093512 3.848327 5.928571 38 H 5.213357 4.583502 6.352663 0.972431 2.489905 39 H 6.456330 4.491545 4.493567 2.327631 3.852572 40 H 6.947509 2.570585 2.608059 5.835946 5.082161 41 H 8.350631 5.191191 2.597330 4.752527 5.396538 42 H 5.819446 3.141913 5.825374 4.845637 2.128204 43 H 2.452851 6.813749 11.103344 6.151750 6.680138 44 H 8.044374 6.183147 6.756134 4.635478 3.129852 45 H 4.440705 8.713807 12.665937 7.041146 8.076673 46 H 4.896769 7.383310 10.108329 3.878883 5.884715 47 H 6.781883 10.856899 14.516529 8.491937 9.724621 48 H 7.107953 9.841420 12.363960 6.144558 8.018095 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611965 10.690381 12.759200 0.000000 10 C 3.201984 2.981201 4.423801 10.330246 0.000000 11 C 2.490947 4.471819 5.864104 10.044600 1.558469 12 C 3.546746 2.429837 3.603241 10.345011 1.548970 13 C 4.651250 3.361885 4.202517 11.777017 1.536031 14 C 3.033963 5.406780 6.925936 10.125856 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508874 4.202346 4.384139 12.882469 2.574553 17 C 5.474627 3.648190 4.514174 12.164905 2.548105 18 C 1.379164 6.025083 7.798714 6.864969 4.409804 19 C 6.841743 5.097175 4.855244 14.181157 3.864371 20 C 6.814168 4.638009 4.972139 13.521390 3.842375 21 C 6.045349 2.199915 1.323249 12.291785 3.533647 22 C 2.313953 6.501251 7.981572 7.766925 4.790918 23 C 7.380046 5.253962 5.111438 14.447255 4.328620 24 C 2.457777 6.734988 8.664388 5.389478 5.513611 25 C 6.438978 1.321936 1.355270 11.794969 4.084957 26 C 3.735787 7.970171 9.815313 4.831763 6.816745 27 C 2.840066 6.456615 8.560118 4.832805 5.542932 28 C 4.873356 8.815534 10.740577 3.509201 7.909233 29 C 4.222727 7.469105 9.602449 3.510193 6.836698 30 C 5.068971 8.593163 10.644497 2.595228 7.918903 31 C 6.470232 9.723424 11.790417 1.159907 9.240180 32 H 3.327752 4.961734 5.978084 10.939365 2.141033 33 H 2.958296 2.719631 4.199312 9.358092 2.164169 34 H 3.984481 3.304807 3.917193 10.987706 2.197617 35 H 2.806591 5.333238 7.109624 9.343494 2.828949 36 H 4.067802 5.511709 6.830680 11.088602 2.770945 37 H 3.275210 6.411637 7.883529 10.193957 3.500334 38 H 3.767300 1.994496 4.084703 9.645656 1.934832 39 H 5.244917 3.546455 4.833611 11.460800 2.712247 40 H 7.577529 5.918594 5.380253 15.024178 4.726070 41 H 7.553711 5.223294 5.576267 13.927963 4.711129 42 H 6.370303 3.227704 2.152410 12.887454 3.924271 43 H 3.356420 7.349205 8.728595 7.731819 5.807143 44 H 7.161171 2.101088 2.150114 11.994369 4.924052 45 H 4.090994 8.427736 10.126039 5.633783 7.124798 46 H 2.470222 5.641785 7.812023 5.650902 4.739331 47 H 5.836339 9.796691 11.662152 3.491275 8.897576 48 H 4.855122 7.553092 9.741031 3.492710 7.149238 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898751 3.870190 2.494989 0.000000 16 C 3.168591 3.087742 1.393788 3.843074 4.491973 17 C 3.564822 3.640096 1.394835 3.625701 4.911123 18 C 3.672512 4.406964 5.888879 4.292911 2.217589 19 C 4.448664 4.387795 2.448884 4.865581 5.831361 20 C 4.742545 4.799648 2.438428 4.687720 6.166934 21 C 4.829146 2.528576 3.455766 6.032737 5.411965 22 C 3.915522 4.547899 6.180639 4.770631 2.436396 23 C 5.075022 5.074529 2.792690 5.195449 6.528463 24 C 4.940211 5.517363 7.019195 5.351656 3.585572 25 C 5.612376 3.474718 4.082214 6.531041 6.171329 26 C 6.159806 6.697125 8.324843 6.588081 4.722601 27 C 5.223605 5.702508 7.005806 5.439302 4.124995 28 C 7.353194 7.809782 9.421980 7.673052 5.972285 29 C 6.584909 6.972264 8.273929 6.707054 5.509740 30 C 7.536857 7.930499 9.400816 7.725776 6.302170 31 C 8.917547 9.253815 10.702381 9.039726 7.719359 32 H 1.093467 2.822023 2.633789 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182333 2.623362 34 H 2.745627 1.089025 2.864099 4.224504 3.068254 35 H 2.166967 4.188974 3.543382 1.090504 2.754196 36 H 2.171127 4.245857 2.706122 1.092574 3.447286 37 H 2.163813 4.705963 4.019073 1.092491 2.726413 38 H 3.224087 2.423410 2.714976 3.778763 3.754288 39 H 3.750651 3.881734 2.129998 3.627291 4.936287 40 H 5.162449 5.067570 3.424270 5.647788 6.474508 41 H 5.623016 5.708156 3.422477 5.388858 7.022411 42 H 4.986639 2.864441 3.751609 6.271698 5.565985 43 H 4.950510 5.418660 7.180140 5.814024 3.496090 44 H 6.467815 4.457815 4.880292 7.254505 7.021404 45 H 6.338987 6.915982 8.606232 6.862051 4.846492 46 H 4.579271 5.054855 6.143975 4.723243 3.723813 47 H 8.289084 8.736016 10.413643 8.629514 6.866354 48 H 7.051657 7.371467 8.509377 7.060970 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795509 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507457 4.150155 6.834372 4.228050 4.783241 22 C 6.653985 7.279240 1.367493 8.009145 8.549077 23 C 2.365001 2.384212 8.634190 1.386009 1.384998 24 C 7.898631 7.768202 1.475717 9.252276 9.141084 25 C 4.679796 4.176698 7.309267 5.291811 4.839191 26 C 9.122450 9.132789 2.510165 10.487818 10.500067 27 C 8.070579 7.526650 2.483628 9.377304 8.904951 28 C 10.311123 10.121034 3.780564 11.669256 11.501252 29 C 9.388989 8.691887 3.763269 10.677539 10.058598 30 C 10.432041 9.925710 4.269777 11.757010 11.303135 31 C 11.779578 11.144969 5.705075 13.089559 12.511965 32 H 2.752653 3.847532 4.310250 3.981528 4.817566 33 H 4.137886 4.472835 3.614606 5.461306 5.724956 34 H 2.924122 4.162147 4.691562 4.203944 5.160141 35 H 4.569072 3.833380 4.108215 5.591180 4.990699 36 H 3.382819 3.002410 5.356049 4.169237 3.852644 37 H 4.562527 4.628508 4.322237 5.530361 5.582839 38 H 3.997688 2.875657 4.910853 5.046240 4.189726 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646193 1.082430 3.409724 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408173 4.635777 7.084796 4.055938 5.149449 43 H 7.571040 8.316337 2.212137 8.915892 9.573271 44 H 5.564331 4.715878 8.036227 6.059581 5.269560 45 H 9.261017 9.534274 2.740454 10.626897 10.874318 46 H 7.292843 6.555286 2.672249 8.557461 7.925284 47 H 11.250941 11.156312 4.655166 12.616705 12.534237 48 H 9.713951 8.762339 4.630496 10.948697 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794002 8.842632 0.000000 24 C 7.836945 2.538235 9.782025 0.000000 25 C 2.090758 7.714248 5.337650 8.011828 0.000000 26 C 8.962227 3.032470 11.089390 1.400410 9.214465 27 C 7.904839 3.763393 9.719279 1.400180 7.717794 28 C 9.991612 4.412566 12.187473 2.421603 10.032174 29 C 9.051645 4.946520 10.949363 2.421763 8.671760 30 C 10.032947 5.208664 12.125534 2.794252 9.787117 31 C 11.264380 6.620028 13.397115 4.229572 10.866919 32 H 4.832393 4.221652 4.844489 5.693784 5.970311 33 H 3.239834 3.839522 6.111259 4.610131 3.884122 34 H 2.644986 4.512836 5.148852 5.949102 4.135965 35 H 6.342225 4.879195 5.738590 4.915891 6.512685 36 H 6.020575 5.792045 4.340010 6.411933 6.495223 37 H 6.910543 4.657972 5.956815 5.393536 7.551829 38 H 3.706196 5.655068 5.089512 5.584821 3.186871 39 H 4.601349 7.259726 3.369524 7.387652 4.190750 40 H 4.716426 8.514389 2.161245 9.971983 6.020261 41 H 5.589521 9.419014 2.144021 9.810773 5.315671 42 H 1.080335 6.930128 4.875690 8.206709 3.150129 43 H 7.622423 1.079864 9.812705 2.942943 8.518557 44 H 3.134926 8.552260 5.900718 8.602984 1.080376 45 H 9.178671 2.745580 11.343458 2.162023 9.655687 46 H 7.215315 4.024584 8.804383 2.146265 6.909397 47 H 10.891896 5.076197 13.183340 3.404404 10.994696 48 H 9.318863 5.884794 11.090358 3.404816 8.700842 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526061 8.390385 33 H 5.750901 4.818775 6.824263 6.056695 6.956172 34 H 7.015411 6.353411 8.221963 7.663026 8.508047 35 H 6.210134 4.757933 7.160881 5.938368 7.045190 36 H 7.669182 6.419489 8.737459 7.657852 8.733872 37 H 6.493485 5.652929 7.607471 6.899573 7.785960 38 H 6.944185 5.172104 7.784653 6.247513 7.483237 39 H 8.780651 6.968216 9.661180 8.040827 9.333624 40 H 11.149561 10.204540 12.379718 11.532010 12.556113 41 H 11.192490 9.447373 12.120992 10.522462 11.817594 42 H 9.263709 8.440809 10.375450 9.645387 10.549620 43 H 2.930446 4.299412 4.259050 5.300297 5.283870 44 H 9.809238 8.158505 10.519606 8.993248 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270204 3.313881 0.000000 34 H 9.872151 2.594748 1.778499 0.000000 35 H 8.294525 3.058489 4.278972 4.728824 0.000000 36 H 10.021379 2.493457 4.742651 4.532193 1.775994 37 H 9.104887 2.475120 4.897098 4.856677 1.774472 38 H 8.649777 4.034889 2.569638 3.478567 3.478436 39 H 10.483960 4.302098 4.508542 4.618777 3.515512 40 H 13.915351 4.512835 6.141364 4.679021 6.467922 41 H 12.962915 5.792881 6.572443 6.160351 5.545463 42 H 11.829395 4.755458 3.633467 2.541229 6.740814 43 H 6.623977 5.157246 4.670323 5.287183 5.937303 44 H 11.132204 6.907456 4.774198 5.187606 7.119975 45 H 4.583850 6.829563 6.007284 7.069180 6.643097 46 H 4.598123 5.586618 4.273140 5.818262 3.954989 47 H 2.675285 8.948474 7.739548 9.080442 8.161402 48 H 2.675750 8.057728 6.506968 8.166093 6.183197 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143442 4.684440 2.397745 0.000000 40 H 4.979152 6.186090 6.023259 4.948233 0.000000 41 H 4.515206 6.282272 4.737418 2.494677 4.297680 42 H 6.246843 7.042596 4.523125 5.258051 4.312488 43 H 6.830866 5.624809 6.643515 8.317694 9.353752 44 H 7.182726 8.308133 3.710952 4.566103 6.818797 45 H 7.950116 6.656909 7.497097 9.292692 11.200923 46 H 5.626328 5.096696 4.213146 5.940944 9.436962 47 H 9.706065 8.494128 8.831165 10.722203 13.289958 48 H 7.927356 7.346581 6.302304 8.005910 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462226 7.600859 0.000000 44 H 5.546847 4.165934 9.359539 0.000000 45 H 11.636220 9.358144 2.296371 10.332122 0.000000 46 H 8.423860 7.820474 4.765312 7.320232 4.294493 47 H 13.174202 11.229172 4.716390 11.492267 2.455403 48 H 10.457907 10.006299 6.316234 8.899081 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695434944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274154060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2699 1513. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000300 -0.000003090 -0.000002238 2 9 0.000000289 -0.000002058 -0.000000363 3 9 -0.000000510 0.000001781 0.000000231 4 8 -0.000000404 0.000001627 0.000000355 5 7 -0.000000408 -0.000000713 0.000002895 6 7 -0.000000144 -0.000000511 -0.000001189 7 7 0.000000241 0.000000420 0.000003433 8 7 0.000000307 -0.000000939 0.000005019 9 7 -0.000000560 0.000001739 -0.000000276 10 6 0.000000027 0.000000054 0.000000421 11 6 0.000000111 -0.000000256 -0.000001544 12 6 0.000000306 -0.000001244 0.000001064 13 6 -0.000000208 0.000000618 0.000000042 14 6 -0.000000233 0.000000954 -0.000002907 15 6 0.000000310 -0.000001086 -0.000001708 16 6 0.000000440 -0.000000472 0.000000035 17 6 -0.000000373 0.000002268 0.000000463 18 6 0.000000189 -0.000001180 -0.000001532 19 6 -0.000000380 -0.000000165 -0.000000349 20 6 -0.000000410 0.000002522 0.000000509 21 6 0.000000544 -0.000001514 0.000003846 22 6 0.000000596 -0.000003039 -0.000001860 23 6 0.000000176 0.000001361 0.000000528 24 6 0.000000175 -0.000000796 -0.000001324 25 6 -0.000000032 0.000000463 0.000005335 26 6 0.000000273 -0.000001503 -0.000001891 27 6 -0.000000212 0.000000918 -0.000000746 28 6 -0.000000145 -0.000000969 -0.000001498 29 6 -0.000000113 0.000001379 -0.000000226 30 6 -0.000000105 0.000000660 -0.000000936 31 6 0.000000134 0.000001355 -0.000000668 32 1 0.000000261 -0.000001360 -0.000001924 33 1 0.000000256 -0.000001307 0.000001494 34 1 0.000000291 -0.000002334 0.000000916 35 1 -0.000000390 0.000001953 -0.000002385 36 1 -0.000000330 0.000001556 -0.000002804 37 1 -0.000000161 0.000000614 -0.000004065 38 1 -0.000000122 0.000001745 0.000001703 39 1 -0.000000406 0.000003069 0.000000706 40 1 0.000000259 -0.000001118 -0.000000208 41 1 -0.000000621 0.000003804 0.000000787 42 1 0.000000320 -0.000002513 0.000003339 43 1 0.000000657 -0.000003933 -0.000002077 44 1 -0.000000152 0.000001455 0.000005909 45 1 0.000000381 -0.000002765 -0.000002184 46 1 -0.000000257 0.000001472 -0.000000386 47 1 0.000000262 -0.000001595 -0.000001783 48 1 -0.000000433 0.000002675 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000081 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -1.18D-11 DEPred=-2.15D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00202 0.00310 0.00348 0.00474 0.00586 Eigenvalues --- 0.00778 0.00958 0.01194 0.01468 0.01503 Eigenvalues --- 0.01722 0.01846 0.01941 0.02097 0.02103 Eigenvalues --- 0.02151 0.02164 0.02187 0.02197 0.02206 Eigenvalues --- 0.02213 0.02215 0.02217 0.02246 0.02254 Eigenvalues --- 0.02263 0.02277 0.02288 0.02328 0.02473 Eigenvalues --- 0.02514 0.02603 0.02782 0.03409 0.03893 Eigenvalues --- 0.04931 0.05137 0.05320 0.05567 0.05616 Eigenvalues --- 0.05689 0.05941 0.06492 0.06510 0.06875 Eigenvalues --- 0.07651 0.08294 0.08359 0.09307 0.12380 Eigenvalues --- 0.14500 0.15222 0.15649 0.15955 0.15963 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16086 0.16147 0.16341 0.17084 Eigenvalues --- 0.17535 0.19322 0.20113 0.21958 0.22129 Eigenvalues --- 0.22769 0.22932 0.23326 0.23935 0.24023 Eigenvalues --- 0.24218 0.24780 0.24837 0.24994 0.25188 Eigenvalues --- 0.25332 0.25779 0.25899 0.26562 0.27307 Eigenvalues --- 0.28304 0.28931 0.29596 0.30558 0.31792 Eigenvalues --- 0.32410 0.32858 0.33371 0.34514 0.34549 Eigenvalues --- 0.34569 0.34681 0.34851 0.34872 0.35056 Eigenvalues --- 0.35464 0.35488 0.35558 0.35598 0.35654 Eigenvalues --- 0.35708 0.35740 0.36008 0.36058 0.36250 Eigenvalues --- 0.36351 0.40239 0.41603 0.42024 0.42663 Eigenvalues --- 0.43017 0.43475 0.44347 0.45785 0.46383 Eigenvalues --- 0.46717 0.46859 0.47416 0.47734 0.47827 Eigenvalues --- 0.48101 0.49165 0.49796 0.50066 0.51922 Eigenvalues --- 0.52556 0.53630 0.54881 0.56337 0.61067 Eigenvalues --- 0.64813 0.65234 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.46766911D-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= 2.01871614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 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A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.263013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705519 2.595684 2 9 0 -3.549865 -0.990158 1.769158 3 9 0 -6.992503 -0.954772 -1.395909 4 8 0 -0.814896 0.233618 -1.268200 5 7 0 -2.115231 2.018402 0.699916 6 7 0 1.554684 -1.054362 0.250360 7 7 0 -1.846384 2.725121 -0.422528 8 7 0 -3.654824 3.571689 0.625280 9 7 0 8.629491 0.996577 -1.668695 10 6 0 -1.513366 -0.223573 -0.136420 11 6 0 -0.879278 -1.582872 0.286740 12 6 0 -1.363360 0.816521 1.001564 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818247 -2.562400 -0.889789 15 6 0 0.488381 -1.411233 0.896974 16 6 0 -3.943182 -0.800844 0.488937 17 6 0 -3.470802 -0.251700 -1.767522 18 6 0 2.657454 -0.985963 1.075777 19 6 0 -5.286569 -0.982333 0.210828 20 6 0 -4.810217 -0.423474 -2.099747 21 6 0 -3.199290 2.529220 1.301101 22 6 0 2.415493 -1.303175 2.383779 23 6 0 -5.696056 -0.785855 -1.098652 24 6 0 3.952196 -0.574305 0.499652 25 6 0 -2.796618 3.644125 -0.421139 26 6 0 5.150541 -0.725451 1.208364 27 6 0 3.987704 -0.017321 -0.784487 28 6 0 6.355410 -0.321106 0.656551 29 6 0 5.187309 0.388514 -1.347620 30 6 0 6.376837 0.239160 -0.626067 31 6 0 7.622646 0.657808 -1.202991 32 1 0 -1.531807 -1.999889 1.058733 33 1 0 -0.308658 1.079691 1.102053 34 1 0 -1.729325 0.428576 1.951061 35 1 0 -0.158114 -2.178117 -1.668087 36 1 0 -1.813808 -2.713987 -1.313580 37 1 0 -0.436517 -3.528271 -0.550803 38 1 0 -1.009719 1.181090 -1.368020 39 1 0 -2.757250 0.025072 -2.533753 40 1 0 -5.983812 -1.264704 0.989142 41 1 0 -5.164371 -0.280453 -3.113275 42 1 0 -3.607951 2.119663 2.213451 43 1 0 3.100201 -1.310071 3.218784 44 1 0 -2.865142 4.390465 -1.199273 45 1 0 5.151548 -1.173498 2.195785 46 1 0 3.060978 0.095109 -1.334488 47 1 0 7.278850 -0.442850 1.211034 48 1 0 5.206632 0.821482 -2.341289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601447 4.266525 6.292171 0.000000 5 N 5.072894 3.500413 6.084409 2.958007 0.000000 6 N 2.560173 5.326096 8.704856 3.095129 4.807521 7 N 5.961430 4.637740 6.400908 2.826078 1.353370 8 N 7.157580 4.704245 5.976132 4.774220 2.188291 9 N 9.348762 12.810256 15.745757 9.483615 11.050045 10 C 3.851404 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371604 2.391992 3.829814 12 C 3.662626 2.938383 6.369663 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123551 6.400161 2.821511 5.019270 15 C 1.745436 4.152763 7.837684 3.015302 4.310455 16 C 5.233181 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245927 9.961519 4.363349 5.652079 19 C 6.540924 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589534 21 C 5.940782 3.567633 5.813822 4.190040 1.340725 22 C 1.715843 6.005100 10.144841 5.112152 5.864787 23 C 7.495834 3.587786 1.340772 4.989368 4.890912 24 C 3.982048 7.620072 11.114151 5.148127 6.601205 25 C 7.097647 5.180865 6.301228 4.034389 2.089026 26 C 4.706722 8.722478 12.421286 6.529902 7.783231 27 C 4.968618 8.017634 11.037101 4.833416 6.602532 28 C 6.080643 9.989995 13.519649 7.444842 8.787886 29 C 6.287034 9.378339 12.253757 6.004728 7.757320 30 C 6.760107 10.285316 13.444604 7.220345 8.777194 31 C 8.191299 11.677947 14.705108 8.448449 10.014914 32 H 2.775942 2.365759 6.077560 3.304109 4.076248 33 H 3.336541 3.903169 7.419746 2.567142 2.075234 34 H 3.342401 2.315224 6.388811 3.352288 2.059571 35 H 4.387240 4.972915 6.948347 2.531351 5.200819 36 H 4.788425 3.935576 5.469963 3.112597 5.151750 37 H 3.828428 4.638660 7.093521 3.848330 5.928572 38 H 5.213341 4.583508 6.352668 0.972432 2.489901 39 H 6.456329 4.491545 4.493568 2.327629 3.852553 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597329 4.752526 5.396519 42 H 5.819441 3.141935 5.825360 4.845639 2.128205 43 H 2.452851 6.813746 11.103346 6.151747 6.680131 44 H 8.044356 6.183166 6.756133 4.635476 3.129851 45 H 4.440703 8.713794 12.665942 7.041138 8.076628 46 H 4.896774 7.383337 10.108338 3.878915 5.884811 47 H 6.781881 10.856893 14.516533 8.491933 9.724595 48 H 7.107957 9.841445 12.363968 6.144582 8.018180 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690406 12.759229 0.000000 10 C 3.201990 2.981201 4.423804 10.330256 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546758 2.429836 3.603241 10.345037 1.548969 13 C 4.651255 3.361885 4.202521 11.777025 1.536031 14 C 3.033961 5.406780 6.925940 10.125847 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508877 4.202352 4.384151 12.882477 2.574552 17 C 5.474634 3.648178 4.514163 12.164911 2.548105 18 C 1.379164 6.025082 7.798717 6.864971 4.409806 19 C 6.841747 5.097178 4.855252 14.181165 3.864371 20 C 6.814175 4.637997 4.972125 13.521395 3.842374 21 C 6.045361 2.199915 1.323248 12.291816 3.533649 22 C 2.313953 6.501240 7.981564 7.766929 4.790915 23 C 7.380051 5.253957 5.111434 14.447260 4.328620 24 C 2.457777 6.734996 8.664398 5.389479 5.513617 25 C 6.438985 1.321936 1.355270 11.794994 4.084960 26 C 3.735792 7.970146 9.815287 4.831764 6.816742 27 C 2.840061 6.456671 8.560179 4.832805 5.542951 28 C 4.873359 8.815518 10.740560 3.509203 7.909232 29 C 4.222723 7.469161 9.602513 3.510192 6.836717 30 C 5.068972 8.593183 10.644521 2.595227 7.918912 31 C 6.470232 9.723448 11.790445 1.159907 9.240190 32 H 3.327750 4.961735 5.978090 10.939363 2.141035 33 H 2.958312 2.719630 4.199308 9.358123 2.164170 34 H 3.984496 3.304806 3.917192 10.987736 2.197615 35 H 2.806589 5.333237 7.109626 9.343483 2.828949 36 H 4.067801 5.511709 6.830684 11.088593 2.770944 37 H 3.275206 6.411637 7.883533 10.193941 3.500335 38 H 3.767302 1.994492 4.084701 9.645664 1.934833 39 H 5.244925 3.546436 4.833592 11.460804 2.712246 40 H 7.577531 5.918600 5.380267 15.024185 4.726070 41 H 7.553719 5.223278 5.576246 13.927966 4.711129 42 H 6.370319 3.227705 2.152409 12.887489 3.924275 43 H 3.356420 7.349193 8.728585 7.731826 5.807139 44 H 7.161176 2.101088 2.150113 11.994392 4.924054 45 H 4.091003 8.427684 10.125980 5.633784 7.124789 46 H 2.470211 5.641883 7.812125 5.650900 4.739362 47 H 5.836344 9.796656 11.662112 3.491278 8.897571 48 H 4.855116 7.553180 9.741127 3.492708 7.149262 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843069 4.491973 17 C 3.564829 3.640088 1.394835 3.625712 4.911128 18 C 3.672513 4.406972 5.888882 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865580 5.831364 20 C 4.742553 4.799639 2.438428 4.687731 6.166939 21 C 4.829150 2.528576 3.455767 6.032740 5.411969 22 C 3.915522 4.547896 6.180639 4.770636 2.436396 23 C 5.075027 5.074521 2.792690 5.195455 6.528467 24 C 4.940211 5.517377 7.019200 5.351654 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171328 26 C 6.159811 6.697115 8.324842 6.588100 4.722605 27 C 5.223599 5.702557 7.005819 5.439272 4.124992 28 C 7.353198 7.809779 9.421981 7.673065 5.972287 29 C 6.584905 6.972311 8.273943 6.707026 5.509738 30 C 7.536857 7.930522 9.400824 7.725770 6.302171 31 C 8.917547 9.253840 10.702389 9.039718 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182337 2.623363 34 H 2.745627 1.089025 2.864092 4.224503 3.068260 35 H 2.166967 4.188975 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726416 38 H 3.224087 2.423407 2.714981 3.778767 3.754283 39 H 3.750660 3.881725 2.129997 3.627308 4.936292 40 H 5.162448 5.067567 3.424270 5.647783 6.474508 41 H 5.623026 5.708146 3.422477 5.388874 7.022418 42 H 4.986646 2.864444 3.751610 6.271703 5.565993 43 H 4.950511 5.418656 7.180139 5.814029 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021401 45 H 6.338998 6.915950 8.606228 6.862089 4.846500 46 H 4.579260 5.054933 6.143996 4.723187 3.723807 47 H 8.289090 8.735999 10.413640 8.629538 6.866358 48 H 7.051649 7.371532 8.509395 7.060926 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795513 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507465 4.150143 6.834378 4.228053 4.783226 22 C 6.653984 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898635 7.768208 1.475717 9.252281 9.141089 25 C 4.679808 4.176689 7.309266 5.291819 4.839180 26 C 9.122448 9.132792 2.510165 10.487818 10.500071 27 C 8.070593 7.526659 2.483629 9.377315 8.904958 28 C 10.311123 10.121037 3.780564 11.669258 11.501256 29 C 9.389003 8.691897 3.763270 10.677551 10.058605 30 C 10.432048 9.925716 4.269779 11.757018 11.303141 31 C 11.779586 11.144975 5.705076 13.089567 12.511971 32 H 2.752654 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472831 3.614614 5.461302 5.724951 34 H 2.924114 4.162136 4.691575 4.203934 5.160129 35 H 4.569068 3.833389 4.108217 5.591178 4.990708 36 H 3.382812 3.002423 5.356051 4.169234 3.852658 37 H 4.562523 4.628520 4.322239 5.530360 5.582852 38 H 3.997694 2.875659 4.910847 5.046247 4.189730 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163344 8.900946 3.399592 1.083106 42 H 3.408180 4.635765 7.084809 4.055939 5.149433 43 H 7.571038 8.316338 2.212138 8.915892 9.573272 44 H 5.564344 4.715870 8.036224 6.059592 5.269552 45 H 9.261011 9.534276 2.740455 10.626895 10.874323 46 H 7.292865 6.555299 2.672250 8.557478 7.925293 47 H 11.250937 11.156314 4.655166 12.616704 12.534241 48 H 9.713970 8.762350 4.630497 10.948713 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883693 0.000000 23 C 4.793994 8.842633 0.000000 24 C 7.836960 2.538236 9.782029 0.000000 25 C 2.090758 7.714237 5.337648 8.011835 0.000000 26 C 8.962207 3.032467 11.089393 1.400410 9.214435 27 C 7.904899 3.763399 9.719287 1.400180 7.717852 28 C 9.991602 4.412564 12.187476 2.421604 10.032154 29 C 9.051706 4.946525 10.949372 2.421763 8.671820 30 C 10.032973 5.208668 12.125540 2.794253 9.787138 31 C 11.264411 6.620031 13.397121 4.229573 10.866943 32 H 4.832398 4.221651 4.844497 5.693783 5.970316 33 H 3.239831 3.839515 6.111254 4.610148 3.884119 34 H 2.644985 4.512840 5.148839 5.949121 4.135964 35 H 6.342228 4.879200 5.738593 4.915888 6.512687 36 H 6.020576 5.792050 4.340016 6.411931 6.495226 37 H 6.910547 4.657980 5.956822 5.393532 7.551832 38 H 3.706195 5.655055 5.089517 5.584820 3.186869 39 H 4.601332 7.259726 3.369525 7.387657 4.190732 40 H 4.716433 8.514389 2.161245 9.971987 6.020274 41 H 5.589501 9.419018 2.144021 9.810779 5.315653 42 H 1.080335 6.930131 4.875679 8.206729 3.150129 43 H 7.622417 1.079864 9.812706 2.942945 8.518543 44 H 3.134926 8.552246 5.900719 8.602988 1.080376 45 H 9.178620 2.745570 11.343460 2.162023 9.655627 46 H 7.215413 4.024594 8.804394 2.146265 6.909498 47 H 10.891865 5.076193 13.183341 3.404404 10.994654 48 H 9.318953 5.884802 11.090368 3.404816 8.700937 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526056 8.390384 33 H 5.750887 4.818838 6.824259 6.056754 6.956201 34 H 7.015407 6.353461 8.221966 7.663075 8.508074 35 H 6.210155 4.757898 7.160896 5.938336 7.045184 36 H 7.669200 6.419462 8.737472 7.657826 8.733866 37 H 6.493511 5.652885 7.607489 6.899532 7.785949 38 H 6.944167 5.172131 7.784640 6.247539 7.483243 39 H 8.780654 6.968223 9.661183 8.040834 9.333629 40 H 11.149560 10.204551 12.379718 11.532022 12.556120 41 H 11.192497 9.447379 12.120998 10.522467 11.817600 42 H 9.263696 8.440872 10.375445 9.645450 10.549651 43 H 2.930438 4.299423 4.259046 5.300307 5.283876 44 H 9.809205 8.158562 10.519581 8.993308 10.147713 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270235 3.313878 0.000000 34 H 9.872180 2.594746 1.778499 0.000000 35 H 8.294516 3.058488 4.278978 4.728826 0.000000 36 H 10.021371 2.493458 4.742653 4.532188 1.775994 37 H 9.104873 2.475120 4.897101 4.856678 1.774472 38 H 8.649785 4.034890 2.569636 3.478564 3.478440 39 H 10.483964 4.302108 4.508537 4.618766 3.515527 40 H 13.915358 4.512836 6.141361 4.679012 6.467917 41 H 12.962920 5.792895 6.572437 6.160338 5.545476 42 H 11.829429 4.755466 3.633467 2.541232 6.740818 43 H 6.623983 5.157245 4.670314 5.287186 5.937309 44 H 11.132225 6.907460 4.774195 5.187606 7.119977 45 H 4.583850 6.829572 6.007242 7.069155 6.643138 46 H 4.598122 5.586609 4.273240 5.818336 3.954921 47 H 2.675287 8.948478 7.739527 9.080432 8.161429 48 H 2.675749 8.057720 6.507050 8.166158 6.183145 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143462 4.684457 2.397744 0.000000 40 H 4.979145 6.186085 6.023265 4.948233 0.000000 41 H 4.515225 6.282291 4.737420 2.494679 4.297680 42 H 6.246845 7.042603 4.523126 5.258037 4.312492 43 H 6.830871 5.624818 6.643501 8.317693 9.353751 44 H 7.182730 8.308136 3.710951 4.566085 6.818812 45 H 7.950153 6.656965 7.497067 9.292695 11.200918 46 H 5.626277 5.096618 4.213200 5.940953 9.436980 47 H 9.706089 8.494162 8.831143 10.722205 13.289955 48 H 7.927313 7.346518 6.302348 8.005918 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462229 7.600860 0.000000 44 H 5.546831 4.165933 9.359523 0.000000 45 H 11.636229 9.358101 2.296346 10.332058 0.000000 46 H 8.423865 7.820570 4.765328 7.320333 4.294493 47 H 13.174208 11.229147 4.716380 11.492219 2.455401 48 H 10.457911 10.006388 6.316248 8.899178 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690172185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268891592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2551 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3352 2937. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000553 -0.000003155 -0.000001991 2 9 0.000000341 -0.000002101 -0.000000384 3 9 -0.000000216 0.000001756 0.000000325 4 8 -0.000000131 0.000001425 0.000000660 5 7 0.000000408 -0.000000861 0.000002923 6 7 0.000000129 -0.000000293 -0.000001567 7 7 -0.000000201 0.000000516 0.000003899 8 7 0.000000134 -0.000000560 0.000005085 9 7 -0.000000178 0.000001834 -0.000000392 10 6 -0.000000066 0.000000198 -0.000000002 11 6 -0.000000003 -0.000000419 -0.000001677 12 6 0.000000203 -0.000001172 0.000001467 13 6 -0.000000048 0.000000553 0.000000246 14 6 -0.000000222 0.000001139 -0.000002717 15 6 0.000000069 -0.000001115 -0.000001665 16 6 -0.000000039 -0.000000557 -0.000000200 17 6 -0.000000306 0.000002097 0.000000481 18 6 0.000000237 -0.000001441 -0.000001565 19 6 0.000000165 -0.000000198 0.000000057 20 6 -0.000000404 0.000002597 0.000000524 21 6 0.000000252 -0.000001585 0.000003705 22 6 0.000000352 -0.000002882 -0.000001987 23 6 -0.000000338 0.000001421 0.000000193 24 6 0.000000036 -0.000000664 -0.000001370 25 6 0.000000054 0.000000587 0.000004833 26 6 0.000000183 -0.000001583 -0.000001696 27 6 -0.000000092 0.000000779 -0.000000621 28 6 0.000000265 -0.000000906 -0.000001554 29 6 -0.000000324 0.000001538 -0.000000511 30 6 -0.000000131 0.000000549 -0.000000731 31 6 -0.000000350 0.000001234 -0.000000535 32 1 0.000000129 -0.000001233 -0.000002021 33 1 0.000000234 -0.000001349 0.000001454 34 1 0.000000424 -0.000002325 0.000000975 35 1 -0.000000335 0.000001975 -0.000002521 36 1 -0.000000287 0.000001583 -0.000002791 37 1 -0.000000158 0.000000649 -0.000004022 38 1 -0.000000276 0.000001560 0.000001740 39 1 -0.000000542 0.000003027 0.000000644 40 1 0.000000143 -0.000001088 -0.000000269 41 1 -0.000000580 0.000003781 0.000000758 42 1 0.000000530 -0.000002659 0.000003339 43 1 0.000000573 -0.000003940 -0.000002044 44 1 -0.000000156 0.000001460 0.000005916 45 1 0.000000425 -0.000002780 -0.000002326 46 1 -0.000000240 0.000001556 -0.000000351 47 1 0.000000214 -0.000001647 -0.000001841 48 1 -0.000000428 0.000002698 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 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= 9.09D-12 DEPred=-2.26D-11 R=-4.02D-01 Trust test=-4.02D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00234 0.00313 0.00361 0.00445 0.00589 Eigenvalues --- 0.00779 0.00967 0.01175 0.01476 0.01504 Eigenvalues --- 0.01717 0.01845 0.01941 0.02098 0.02103 Eigenvalues --- 0.02150 0.02165 0.02189 0.02197 0.02206 Eigenvalues --- 0.02212 0.02215 0.02217 0.02247 0.02253 Eigenvalues --- 0.02263 0.02277 0.02288 0.02327 0.02472 Eigenvalues --- 0.02513 0.02600 0.02783 0.03488 0.03887 Eigenvalues --- 0.04930 0.05109 0.05336 0.05589 0.05616 Eigenvalues --- 0.05689 0.05953 0.06497 0.06517 0.06852 Eigenvalues --- 0.07651 0.08213 0.08315 0.09310 0.12362 Eigenvalues --- 0.14585 0.15100 0.15511 0.15953 0.15956 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16027 0.16087 0.16146 0.16339 0.17092 Eigenvalues --- 0.17493 0.19342 0.20130 0.21965 0.22189 Eigenvalues --- 0.22760 0.23039 0.23314 0.23931 0.23978 Eigenvalues --- 0.24235 0.24784 0.24816 0.24991 0.25172 Eigenvalues --- 0.25326 0.25789 0.25920 0.26563 0.27391 Eigenvalues --- 0.28295 0.28972 0.29606 0.30327 0.31793 Eigenvalues --- 0.32407 0.32743 0.33567 0.34511 0.34537 Eigenvalues --- 0.34548 0.34680 0.34728 0.34865 0.35061 Eigenvalues --- 0.35458 0.35488 0.35553 0.35598 0.35660 Eigenvalues --- 0.35711 0.35740 0.36006 0.36053 0.36252 Eigenvalues --- 0.36355 0.40290 0.41486 0.42026 0.42653 Eigenvalues --- 0.42956 0.43474 0.44420 0.45798 0.46410 Eigenvalues --- 0.46618 0.46828 0.47412 0.47743 0.47819 Eigenvalues --- 0.48102 0.49232 0.49807 0.50120 0.51870 Eigenvalues --- 0.52546 0.53633 0.54890 0.56335 0.61064 Eigenvalues --- 0.64605 0.65402 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.27563374D-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= 2.34071803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 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 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.580612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705530 2.595688 2 9 0 -3.549865 -0.990118 1.769170 3 9 0 -6.992502 -0.954786 -1.395899 4 8 0 -0.814893 0.233604 -1.268207 5 7 0 -2.115216 2.018411 0.699900 6 7 0 1.554680 -1.054361 0.250364 7 7 0 -1.846377 2.725118 -0.422552 8 7 0 -3.654815 3.571692 0.625254 9 7 0 8.629482 0.996604 -1.668680 10 6 0 -1.513364 -0.223575 -0.136422 11 6 0 -0.879282 -1.582873 0.286748 12 6 0 -1.363348 0.816529 1.001553 13 6 0 -2.998599 -0.432828 -0.467603 14 6 0 -0.818253 -2.562409 -0.889773 15 6 0 0.488378 -1.411236 0.896980 16 6 0 -3.943182 -0.800826 0.488946 17 6 0 -3.470800 -0.251726 -1.767523 18 6 0 2.657451 -0.985968 1.075779 19 6 0 -5.286569 -0.982318 0.210839 20 6 0 -4.810215 -0.423503 -2.099746 21 6 0 -3.199276 2.529231 1.301083 22 6 0 2.415494 -1.303186 2.383780 23 6 0 -5.696055 -0.785864 -1.098645 24 6 0 3.952192 -0.574304 0.499656 25 6 0 -2.796614 3.644120 -0.421170 26 6 0 5.150546 -0.725522 1.208336 27 6 0 3.987688 -0.017244 -0.784450 28 6 0 6.355415 -0.321169 0.656526 29 6 0 5.187290 0.388600 -1.347581 30 6 0 6.376828 0.239176 -0.626059 31 6 0 7.622636 0.657830 -1.202980 32 1 0 -1.531814 -1.999881 1.058743 33 1 0 -0.308644 1.079696 1.102031 34 1 0 -1.729306 0.428594 1.951057 35 1 0 -0.158118 -2.178134 -1.668075 36 1 0 -1.813814 -2.713996 -1.313565 37 1 0 -0.436527 -3.528279 -0.550780 38 1 0 -1.009723 1.181073 -1.368041 39 1 0 -2.757248 0.025031 -2.533760 40 1 0 -5.983814 -1.264673 0.989157 41 1 0 -5.164367 -0.280502 -3.113277 42 1 0 -3.607930 2.119680 2.213439 43 1 0 3.100204 -1.310082 3.218784 44 1 0 -2.865142 4.390452 -1.199311 45 1 0 5.151561 -1.173633 2.195728 46 1 0 3.060954 0.095240 -1.334426 47 1 0 7.278862 -0.442969 1.210982 48 1 0 5.206604 0.821629 -2.341224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601455 4.266524 6.292172 0.000000 5 N 5.072908 3.500400 6.084422 2.958009 0.000000 6 N 2.560174 5.326094 8.704850 3.095123 4.807509 7 N 5.961449 4.637726 6.400914 2.826082 1.353369 8 N 7.157594 4.704219 5.976137 4.774221 2.188292 9 N 9.348759 12.810245 15.745752 9.483606 11.050013 10 C 3.851412 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111422 6.371597 2.391990 3.829813 12 C 3.662639 2.938378 6.369671 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855170 14 C 3.921319 4.123563 6.400153 2.821508 5.019271 15 C 1.745436 4.152765 7.837678 3.015302 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366609 17 C 6.249747 3.613817 3.610372 2.745669 3.616532 18 C 2.534640 6.245925 9.961514 4.363347 5.652073 19 C 6.540925 2.333366 2.343623 4.864353 4.393294 20 C 7.397918 4.108289 2.353728 4.133503 4.589551 21 C 5.940794 3.567609 5.813832 4.190040 1.340725 22 C 1.715843 6.005103 10.144837 5.112155 5.864792 23 C 7.495833 3.587787 1.340771 4.989370 4.890923 24 C 3.982047 7.620067 11.114145 5.148122 6.601190 25 C 7.097665 5.180844 6.301231 4.034391 2.089026 26 C 4.706722 8.722482 12.421281 6.529905 7.783249 27 C 4.968614 8.017615 11.037093 4.833397 6.602470 28 C 6.080643 9.989996 13.519644 7.444843 8.787895 29 C 6.287031 9.378320 12.253749 6.004709 7.757258 30 C 6.760104 10.285306 13.444597 7.220335 8.777167 31 C 8.191296 11.677936 14.705101 8.448439 10.014883 32 H 2.775944 2.365767 6.077548 3.304107 4.076247 33 H 3.336562 3.903168 7.419752 2.567136 2.075234 34 H 3.342408 2.315224 6.388825 3.352288 2.059572 35 H 4.387234 4.972924 6.948342 2.531349 5.200819 36 H 4.788419 3.935591 5.469955 3.112595 5.151753 37 H 3.828414 4.638674 7.093511 3.848327 5.928571 38 H 5.213358 4.583501 6.352662 0.972431 2.489905 39 H 6.456330 4.491545 4.493567 2.327632 3.852574 40 H 6.947510 2.570585 2.608059 5.835946 5.082161 41 H 8.350631 5.191191 2.597330 4.752527 5.396540 42 H 5.819446 3.141909 5.825374 4.845637 2.128204 43 H 2.452851 6.813749 11.103343 6.151751 6.680138 44 H 8.044375 6.183144 6.756132 4.635478 3.129852 45 H 4.440705 8.713807 12.665936 7.041146 8.076676 46 H 4.896768 7.383308 10.108328 3.878881 5.884709 47 H 6.781883 10.856900 14.516529 8.491938 9.724623 48 H 7.107952 9.841418 12.363959 6.144556 8.018090 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611965 10.690380 12.759199 0.000000 10 C 3.201984 2.981201 4.423801 10.330246 0.000000 11 C 2.490947 4.471820 5.864104 10.044600 1.558469 12 C 3.546745 2.429837 3.603241 10.345010 1.548970 13 C 4.651250 3.361885 4.202515 11.777017 1.536031 14 C 3.033963 5.406781 6.925935 10.125857 2.553598 15 C 1.297101 4.929673 6.486097 8.868928 2.546650 16 C 5.508874 4.202345 4.384136 12.882469 2.574553 17 C 5.474626 3.648191 4.514174 12.164905 2.548105 18 C 1.379164 6.025083 7.798714 6.864969 4.409804 19 C 6.841742 5.097174 4.855241 14.181157 3.864370 20 C 6.814168 4.638009 4.972138 13.521390 3.842375 21 C 6.045348 2.199914 1.323249 12.291784 3.533646 22 C 2.313953 6.501252 7.981572 7.766925 4.790918 23 C 7.380046 5.253962 5.111437 14.447254 4.328620 24 C 2.457777 6.734988 8.664388 5.389478 5.513611 25 C 6.438978 1.321936 1.355270 11.794969 4.084957 26 C 3.735787 7.970173 9.815315 4.831763 6.816746 27 C 2.840067 6.456612 8.560115 4.832805 5.542931 28 C 4.873355 8.815536 10.740579 3.509201 7.909233 29 C 4.222727 7.469102 9.602446 3.510193 6.836697 30 C 5.068971 8.593162 10.644497 2.595228 7.918902 31 C 6.470232 9.723423 11.790417 1.159907 9.240179 32 H 3.327752 4.961734 5.978082 10.939365 2.141033 33 H 2.958295 2.719631 4.199312 9.358090 2.164169 34 H 3.984479 3.304807 3.917193 10.987703 2.197617 35 H 2.806590 5.333238 7.109623 9.343494 2.828949 36 H 4.067802 5.511709 6.830679 11.088602 2.770945 37 H 3.275211 6.411638 7.883528 10.193958 3.500334 38 H 3.767301 1.994497 4.084703 9.645656 1.934832 39 H 5.244917 3.546457 4.833612 11.460800 2.712247 40 H 7.577528 5.918593 5.380250 15.024177 4.726070 41 H 7.553710 5.223295 5.576268 13.927963 4.711129 42 H 6.370301 3.227704 2.152410 12.887452 3.924270 43 H 3.356420 7.349206 8.728596 7.731819 5.807143 44 H 7.161171 2.101088 2.150114 11.994370 4.924052 45 H 4.090993 8.427740 10.126043 5.633783 7.124799 46 H 2.470223 5.641779 7.812017 5.650902 4.739329 47 H 5.836339 9.796694 11.662156 3.491275 8.897577 48 H 4.855123 7.553087 9.741026 3.492710 7.149236 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898751 3.870190 2.494989 0.000000 16 C 3.168591 3.087742 1.393788 3.843074 4.491973 17 C 3.564821 3.640097 1.394835 3.625700 4.911123 18 C 3.672512 4.406964 5.888879 4.292911 2.217589 19 C 4.448664 4.387795 2.448884 4.865581 5.831361 20 C 4.742545 4.799649 2.438428 4.687719 6.166933 21 C 4.829145 2.528576 3.455765 6.032736 5.411965 22 C 3.915522 4.547899 6.180639 4.770630 2.436396 23 C 5.075022 5.074530 2.792691 5.195449 6.528462 24 C 4.940211 5.517362 7.019195 5.351656 3.585572 25 C 5.612376 3.474718 4.082212 6.531041 6.171329 26 C 6.159805 6.697126 8.324843 6.588079 4.722601 27 C 5.223605 5.702505 7.005805 5.439304 4.124995 28 C 7.353194 7.809782 9.421979 7.673051 5.972284 29 C 6.584909 6.972260 8.273928 6.707056 5.509740 30 C 7.536857 7.930497 9.400815 7.725777 6.302170 31 C 8.917547 9.253813 10.702380 9.039726 7.719359 32 H 1.093467 2.822023 2.633789 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182333 2.623362 34 H 2.745627 1.089025 2.864100 4.224504 3.068253 35 H 2.166967 4.188974 3.543382 1.090504 2.754196 36 H 2.171127 4.245857 2.706122 1.092574 3.447286 37 H 2.163813 4.705963 4.019073 1.092491 2.726413 38 H 3.224087 2.423411 2.714975 3.778763 3.754289 39 H 3.750650 3.881735 2.129998 3.627290 4.936286 40 H 5.162449 5.067570 3.424270 5.647789 6.474508 41 H 5.623015 5.708157 3.422477 5.388856 7.022410 42 H 4.986638 2.864441 3.751609 6.271697 5.565983 43 H 4.950510 5.418660 7.180140 5.814024 3.496089 44 H 6.467815 4.457815 4.880291 7.254505 7.021404 45 H 6.338986 6.915984 8.606232 6.862048 4.846491 46 H 4.579271 5.054849 6.143974 4.723247 3.723813 47 H 8.289083 8.736017 10.413643 8.629512 6.866354 48 H 7.051658 7.371462 8.509376 7.060973 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795508 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507455 4.150155 6.834371 4.228049 4.783242 22 C 6.653985 7.279240 1.367493 8.009145 8.549077 23 C 2.365001 2.384212 8.634190 1.386009 1.384998 24 C 7.898631 7.768202 1.475717 9.252275 9.141084 25 C 4.679794 4.176698 7.309267 5.291809 4.839191 26 C 9.122450 9.132788 2.510165 10.487818 10.500066 27 C 8.070578 7.526649 2.483628 9.377303 8.904951 28 C 10.311123 10.121033 3.780564 11.669256 11.501252 29 C 9.388988 8.691886 3.763269 10.677538 10.058597 30 C 10.432040 9.925709 4.269777 11.757010 11.303134 31 C 11.779577 11.144968 5.705074 13.089558 12.511965 32 H 2.752653 3.847531 4.310250 3.981527 4.817565 33 H 4.137887 4.472835 3.614606 5.461306 5.724956 34 H 2.924123 4.162148 4.691560 4.203945 5.160143 35 H 4.569073 3.833379 4.108214 5.591181 4.990699 36 H 3.382820 3.002408 5.356049 4.169238 3.852643 37 H 4.562528 4.628507 4.322237 5.530361 5.582838 38 H 3.997688 2.875656 4.910854 5.046240 4.189726 39 H 3.350407 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646193 1.082430 3.409724 41 H 3.839015 2.163343 8.900939 3.399592 1.083106 42 H 3.408171 4.635777 7.084795 4.055937 5.149450 43 H 7.571040 8.316337 2.212137 8.915891 9.573270 44 H 5.564329 4.715878 8.036228 6.059578 5.269560 45 H 9.261018 9.534274 2.740454 10.626897 10.874317 46 H 7.292842 6.555285 2.672249 8.557459 7.925283 47 H 11.250941 11.156312 4.655166 12.616705 12.534237 48 H 9.713950 8.762338 4.630496 10.948696 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794002 8.842631 0.000000 24 C 7.836945 2.538235 9.782024 0.000000 25 C 2.090758 7.714249 5.337649 8.011829 0.000000 26 C 8.962228 3.032471 11.089390 1.400410 9.214467 27 C 7.904835 3.763393 9.719278 1.400180 7.717791 28 C 9.991613 4.412566 12.187473 2.421603 10.032176 29 C 9.051641 4.946519 10.949363 2.421763 8.671757 30 C 10.032945 5.208664 12.125533 2.794252 9.787117 31 C 11.264379 6.620027 13.397114 4.229572 10.866919 32 H 4.832391 4.221652 4.844488 5.693784 5.970310 33 H 3.239834 3.839522 6.111259 4.610129 3.884122 34 H 2.644986 4.512834 5.148853 5.949100 4.135965 35 H 6.342225 4.879194 5.738590 4.915890 6.512686 36 H 6.020574 5.792045 4.340009 6.411933 6.495222 37 H 6.910542 4.657971 5.956814 5.393537 7.551828 38 H 3.706197 5.655069 5.089512 5.584822 3.186871 39 H 4.601351 7.259726 3.369524 7.387652 4.190751 40 H 4.716424 8.514389 2.161245 9.971983 6.020259 41 H 5.589522 9.419013 2.144021 9.810773 5.315671 42 H 1.080335 6.930127 4.875690 8.206708 3.150129 43 H 7.622423 1.079864 9.812704 2.942942 8.518558 44 H 3.134926 8.552261 5.900716 8.602984 1.080376 45 H 9.178674 2.745581 11.343458 2.162023 9.655691 46 H 7.215309 4.024583 8.804382 2.146265 6.909391 47 H 10.891899 5.076198 13.183339 3.404404 10.994700 48 H 9.318858 5.884794 11.090357 3.404816 8.700837 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526062 8.390385 33 H 5.750901 4.818771 6.824263 6.056691 6.956170 34 H 7.015411 6.353407 8.221962 7.663023 8.508044 35 H 6.210132 4.757935 7.160879 5.938370 7.045191 36 H 7.669181 6.419491 8.737458 7.657854 8.733872 37 H 6.493483 5.652932 7.607470 6.899576 7.785961 38 H 6.944187 5.172103 7.784654 6.247512 7.483237 39 H 8.780650 6.968216 9.661180 8.040827 9.333624 40 H 11.149561 10.204539 12.379718 11.532009 12.556113 41 H 11.192490 9.447373 12.120992 10.522462 11.817594 42 H 9.263710 8.440805 10.375450 9.645383 10.549618 43 H 2.930446 4.299411 4.259050 5.300296 5.283870 44 H 9.809241 8.158503 10.519609 8.993246 10.147696 45 H 1.084319 3.401955 2.131924 3.872582 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270202 3.313881 0.000000 34 H 9.872148 2.594748 1.778499 0.000000 35 H 8.294525 3.058489 4.278972 4.728824 0.000000 36 H 10.021379 2.493457 4.742651 4.532193 1.775994 37 H 9.104887 2.475120 4.897098 4.856677 1.774472 38 H 8.649777 4.034888 2.569639 3.478568 3.478437 39 H 10.483959 4.302097 4.508543 4.618778 3.515512 40 H 13.915350 4.512834 6.141365 4.679022 6.467923 41 H 12.962915 5.792880 6.572443 6.160353 5.545462 42 H 11.829393 4.755456 3.633468 2.541229 6.740813 43 H 6.623976 5.157246 4.670323 5.287182 5.937303 44 H 11.132204 6.907455 4.774198 5.187607 7.119975 45 H 4.583850 6.829563 6.007287 7.069181 6.643093 46 H 4.598122 5.586619 4.273133 5.818257 3.954994 47 H 2.675285 8.948473 7.739549 9.080442 8.161400 48 H 2.675750 8.057728 6.506963 8.166088 6.183200 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143440 4.684439 2.397745 0.000000 40 H 4.979153 6.186090 6.023258 4.948233 0.000000 41 H 4.515204 6.282271 4.737417 2.494677 4.297680 42 H 6.246842 7.042595 4.523125 5.258052 4.312486 43 H 6.830866 5.624809 6.643516 8.317694 9.353752 44 H 7.182725 8.308133 3.710953 4.566104 6.818794 45 H 7.950114 6.656905 7.497100 9.292691 11.200923 46 H 5.626332 5.096701 4.213142 5.940943 9.436961 47 H 9.706064 8.494126 8.831167 10.722202 13.289958 48 H 7.927358 7.346586 6.302302 8.005909 11.860420 41 42 43 44 45 41 H 0.000000 42 H 6.046261 0.000000 43 H 10.462226 7.600858 0.000000 44 H 5.546848 4.165934 9.359541 0.000000 45 H 11.636219 9.358147 2.296373 10.332128 0.000000 46 H 8.423859 7.820468 4.765311 7.320227 4.294493 47 H 13.174201 11.229174 4.716390 11.492271 2.455403 48 H 10.457907 10.006293 6.316233 8.899076 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696248031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274967088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2434 937. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000276 -0.000003079 -0.000002256 2 9 0.000000282 -0.000002059 -0.000000355 3 9 -0.000000549 0.000001781 0.000000216 4 8 -0.000000426 0.000001631 0.000000333 5 7 -0.000000485 -0.000000703 0.000002909 6 7 -0.000000181 -0.000000533 -0.000001147 7 7 0.000000262 0.000000411 0.000003394 8 7 0.000000333 -0.000000958 0.000005006 9 7 -0.000000602 0.000001728 -0.000000264 10 6 0.000000036 0.000000041 0.000000463 11 6 0.000000130 -0.000000259 -0.000001540 12 6 0.000000325 -0.000001254 0.000001024 13 6 -0.000000219 0.000000617 0.000000038 14 6 -0.000000240 0.000000955 -0.000002910 15 6 0.000000337 -0.000001069 -0.000001725 16 6 0.000000497 -0.000000463 0.000000047 17 6 -0.000000382 0.000002285 0.000000450 18 6 0.000000196 -0.000001151 -0.000001528 19 6 -0.000000455 -0.000000162 -0.000000404 20 6 -0.000000410 0.000002516 0.000000505 21 6 0.000000575 -0.000001516 0.000003848 22 6 0.000000615 -0.000003056 -0.000001853 23 6 0.000000245 0.000001357 0.000000583 24 6 0.000000188 -0.000000813 -0.000001326 25 6 -0.000000036 0.000000461 0.000005371 26 6 0.000000275 -0.000001488 -0.000001909 27 6 -0.000000222 0.000000920 -0.000000746 28 6 -0.000000179 -0.000000975 -0.000001503 29 6 -0.000000099 0.000001369 -0.000000205 30 6 -0.000000115 0.000000661 -0.000000938 31 6 0.000000203 0.000001375 -0.000000690 32 1 0.000000268 -0.000001376 -0.000001916 33 1 0.000000257 -0.000001297 0.000001500 34 1 0.000000278 -0.000002332 0.000000912 35 1 -0.000000395 0.000001951 -0.000002378 36 1 -0.000000337 0.000001553 -0.000002808 37 1 -0.000000159 0.000000611 -0.000004072 38 1 -0.000000104 0.000001763 0.000001704 39 1 -0.000000400 0.000003068 0.000000710 40 1 0.000000275 -0.000001119 -0.000000201 41 1 -0.000000623 0.000003806 0.000000791 42 1 0.000000301 -0.000002504 0.000003341 43 1 0.000000666 -0.000003934 -0.000002081 44 1 -0.000000156 0.000001455 0.000005911 45 1 0.000000379 -0.000002767 -0.000002171 46 1 -0.000000258 0.000001469 -0.000000390 47 1 0.000000266 -0.000001591 -0.000001778 48 1 -0.000000433 0.000002675 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000091 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 1.41D-11 DEPred=-2.58D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00308 0.00348 0.00474 0.00586 Eigenvalues --- 0.00778 0.00959 0.01193 0.01473 0.01504 Eigenvalues --- 0.01722 0.01847 0.01941 0.02097 0.02103 Eigenvalues --- 0.02151 0.02165 0.02187 0.02197 0.02207 Eigenvalues --- 0.02213 0.02214 0.02217 0.02247 0.02256 Eigenvalues --- 0.02264 0.02277 0.02288 0.02328 0.02473 Eigenvalues --- 0.02514 0.02604 0.02781 0.03440 0.03894 Eigenvalues --- 0.04932 0.05137 0.05318 0.05566 0.05616 Eigenvalues --- 0.05689 0.05943 0.06494 0.06510 0.06883 Eigenvalues --- 0.07652 0.08294 0.08367 0.09306 0.12372 Eigenvalues --- 0.14485 0.15221 0.15637 0.15952 0.15961 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16026 0.16085 0.16147 0.16344 0.17088 Eigenvalues --- 0.17536 0.19324 0.20159 0.21958 0.22119 Eigenvalues --- 0.22771 0.22930 0.23324 0.23934 0.24025 Eigenvalues --- 0.24221 0.24782 0.24836 0.24994 0.25198 Eigenvalues --- 0.25330 0.25798 0.25903 0.26575 0.27306 Eigenvalues --- 0.28313 0.28931 0.29614 0.30573 0.31796 Eigenvalues --- 0.32409 0.32851 0.33340 0.34514 0.34548 Eigenvalues --- 0.34571 0.34681 0.34856 0.34874 0.35056 Eigenvalues --- 0.35464 0.35488 0.35559 0.35602 0.35653 Eigenvalues --- 0.35710 0.35743 0.36011 0.36059 0.36246 Eigenvalues --- 0.36350 0.40238 0.41614 0.42025 0.42664 Eigenvalues --- 0.43013 0.43478 0.44340 0.45795 0.46385 Eigenvalues --- 0.46719 0.46856 0.47418 0.47735 0.47828 Eigenvalues --- 0.48107 0.49183 0.49806 0.50001 0.51933 Eigenvalues --- 0.52536 0.53616 0.54890 0.56346 0.61085 Eigenvalues --- 0.64758 0.65216 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.44452571D-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: 0.52326 0.47674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 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2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 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D43 1.20218 0.00000 -0.00000 -0.00000 -0.00000 1.20217 D44 -0.90486 -0.00000 -0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 -0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 0.00000 -0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 -0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 0.00000 -0.00000 -0.00000 -0.00000 -3.06856 D49 0.06725 0.00000 -0.00001 -0.00000 -0.00001 0.06725 D50 1.15203 -0.00000 -0.00000 -0.00000 -0.00000 1.15202 D51 -1.99535 -0.00000 -0.00001 -0.00000 -0.00001 -1.99535 D52 -0.96662 -0.00000 -0.00000 -0.00000 -0.00000 -0.96663 D53 2.16919 -0.00000 -0.00001 -0.00000 -0.00001 2.16918 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00164 D79 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 -0.00000 0.00000 -0.00000 0.00000 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 -0.00003 0.00000 -0.00003 -2.92712 D90 0.21617 -0.00000 -0.00003 0.00000 -0.00003 0.21614 D91 0.22936 -0.00000 -0.00003 0.00000 -0.00003 0.22933 D92 -2.91056 -0.00000 -0.00003 0.00000 -0.00003 -2.91059 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 -0.00000 0.00000 0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 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=-2.192762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705524 2.595687 2 9 0 -3.549864 -0.990143 1.769164 3 9 0 -6.992504 -0.954779 -1.395902 4 8 0 -0.814895 0.233609 -1.268204 5 7 0 -2.115224 2.018406 0.699905 6 7 0 1.554682 -1.054361 0.250362 7 7 0 -1.846380 2.725118 -0.422543 8 7 0 -3.654815 3.571694 0.625264 9 7 0 8.629486 0.996593 -1.668687 10 6 0 -1.513365 -0.223576 -0.136421 11 6 0 -0.879280 -1.582874 0.286745 12 6 0 -1.363355 0.816524 1.001558 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818250 -2.562406 -0.889780 15 6 0 0.488380 -1.411235 0.896977 16 6 0 -3.943182 -0.800838 0.488942 17 6 0 -3.470802 -0.251713 -1.767522 18 6 0 2.657453 -0.985965 1.075778 19 6 0 -5.286569 -0.982328 0.210834 20 6 0 -4.810218 -0.423488 -2.099745 21 6 0 -3.199282 2.529228 1.301090 22 6 0 2.415494 -1.303181 2.383780 23 6 0 -5.696056 -0.785860 -1.098647 24 6 0 3.952194 -0.574304 0.499654 25 6 0 -2.796612 3.644124 -0.421157 26 6 0 5.150544 -0.725489 1.208348 27 6 0 3.987695 -0.017279 -0.784467 28 6 0 6.355413 -0.321140 0.656537 29 6 0 5.187299 0.388561 -1.347598 30 6 0 6.376833 0.239169 -0.626062 31 6 0 7.622641 0.657821 -1.202985 32 1 0 -1.531810 -1.999886 1.058739 33 1 0 -0.308653 1.079693 1.102043 34 1 0 -1.729319 0.428585 1.951058 35 1 0 -0.158117 -2.178126 -1.668081 36 1 0 -1.813812 -2.713994 -1.313571 37 1 0 -0.436521 -3.528276 -0.550791 38 1 0 -1.009719 1.181080 -1.368030 39 1 0 -2.757251 0.025053 -2.533756 40 1 0 -5.983813 -1.264691 0.989150 41 1 0 -5.164371 -0.280475 -3.113274 42 1 0 -3.607941 2.119676 2.213443 43 1 0 3.100203 -1.310076 3.218784 44 1 0 -2.865136 4.390460 -1.199295 45 1 0 5.151555 -1.173571 2.195754 46 1 0 3.060965 0.095181 -1.334454 47 1 0 7.278857 -0.442914 1.211006 48 1 0 5.206617 0.821563 -2.341253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072902 3.500410 6.084414 2.958007 0.000000 6 N 2.560173 5.326094 8.704854 3.095126 4.807515 7 N 5.961439 4.637737 6.400911 2.826079 1.353370 8 N 7.157588 4.704240 5.976139 4.774220 2.188291 9 N 9.348761 12.810251 15.745756 9.483611 11.050029 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662633 2.938382 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123556 6.400158 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245925 9.961517 4.363349 5.652076 19 C 6.540924 2.333366 2.343623 4.864353 4.393293 20 C 7.397920 4.108290 2.353728 4.133502 4.589540 21 C 5.940789 3.567628 5.813828 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112154 5.864791 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620070 11.114149 5.148125 6.601198 25 C 7.097656 5.180861 6.301233 4.034390 2.089026 26 C 4.706722 8.722480 12.421284 6.529904 7.783242 27 C 4.968616 8.017625 11.037098 4.833407 6.602499 28 C 6.080643 9.989996 13.519648 7.444844 8.787892 29 C 6.287032 9.378329 12.253754 6.004719 7.757287 30 C 6.760105 10.285311 13.444602 7.220341 8.777180 31 C 8.191297 11.677942 14.705106 8.448445 10.014898 32 H 2.775943 2.365762 6.077556 3.304109 4.076249 33 H 3.336551 3.903168 7.419748 2.567141 2.075234 34 H 3.342407 2.315224 6.388814 3.352288 2.059572 35 H 4.387238 4.972918 6.948345 2.531349 5.200818 36 H 4.788422 3.935581 5.469960 3.112596 5.151751 37 H 3.828422 4.638665 7.093519 3.848328 5.928572 38 H 5.213348 4.583506 6.352667 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852560 40 H 6.947507 2.570584 2.608060 5.835946 5.082162 41 H 8.350634 5.191191 2.597330 4.752526 5.396526 42 H 5.819446 3.141931 5.825367 4.845639 2.128205 43 H 2.452851 6.813747 11.103346 6.151749 6.680136 44 H 8.044365 6.183162 6.756137 4.635477 3.129852 45 H 4.440704 8.713801 12.665940 7.041143 8.076655 46 H 4.896771 7.383322 10.108335 3.878898 5.884756 47 H 6.781882 10.856896 14.516532 8.491937 9.724612 48 H 7.107954 9.841432 12.363965 6.144570 8.018132 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977091 2.255001 0.000000 9 N 7.611965 10.690390 12.759210 0.000000 10 C 3.201987 2.981201 4.423804 10.330251 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546752 2.429837 3.603241 10.345024 1.548969 13 C 4.651253 3.361886 4.202522 11.777022 1.536031 14 C 3.033963 5.406780 6.925940 10.125853 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202351 4.384151 12.882473 2.574552 17 C 5.474631 3.648183 4.514170 12.164909 2.548105 18 C 1.379164 6.025082 7.798714 6.864970 4.409806 19 C 6.841745 5.097178 4.855254 14.181161 3.864371 20 C 6.814173 4.638002 4.972133 13.521394 3.842375 21 C 6.045355 2.199915 1.323249 12.291798 3.533649 22 C 2.313953 6.501246 7.981568 7.766927 4.790917 23 C 7.380049 5.253960 5.111440 14.447258 4.328620 24 C 2.457777 6.734990 8.664391 5.389479 5.513614 25 C 6.438980 1.321936 1.355270 11.794977 4.084960 26 C 3.735789 7.970159 9.815301 4.831764 6.816745 27 C 2.840064 6.456637 8.560142 4.832805 5.542941 28 C 4.873357 8.815526 10.740568 3.509202 7.909233 29 C 4.222725 7.469127 9.602474 3.510193 6.836707 30 C 5.068972 8.593171 10.644506 2.595228 7.918908 31 C 6.470232 9.723433 11.790427 1.159907 9.240185 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958304 2.719631 4.199309 9.358108 2.164170 34 H 3.984490 3.304807 3.917193 10.987722 2.197616 35 H 2.806591 5.333236 7.109625 9.343491 2.828949 36 H 4.067802 5.511708 6.830685 11.088599 2.770945 37 H 3.275208 6.411637 7.883533 10.193950 3.500334 38 H 3.767300 1.994492 4.084702 9.645658 1.934833 39 H 5.244922 3.546443 4.833601 11.460803 2.712247 40 H 7.577530 5.918599 5.380267 15.024181 4.726070 41 H 7.553716 5.223284 5.576257 13.927966 4.711129 42 H 6.370312 3.227705 2.152409 12.887470 3.924275 43 H 3.356420 7.349199 8.728591 7.731822 5.807142 44 H 7.161172 2.101088 2.150113 11.994374 4.924054 45 H 4.090997 8.427713 10.126013 5.633784 7.124794 46 H 2.470218 5.641825 7.812064 5.650901 4.739345 47 H 5.836341 9.796675 11.662133 3.491277 8.897575 48 H 4.855120 7.553127 9.741069 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491973 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406969 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865580 5.831363 20 C 4.742550 4.799642 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517371 7.019198 5.351656 3.585573 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159808 6.697123 8.324843 6.588089 4.722603 27 C 5.223603 5.702531 7.005812 5.439290 4.124994 28 C 7.353196 7.809782 9.421981 7.673058 5.972286 29 C 6.584908 6.972285 8.273936 6.707043 5.509739 30 C 7.536858 7.930510 9.400820 7.725774 6.302171 31 C 8.917548 9.253827 10.702385 9.039723 7.719359 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750657 3.881728 2.129997 3.627301 4.936290 40 H 5.162448 5.067567 3.424270 5.647785 6.474508 41 H 5.623022 5.708150 3.422477 5.388868 7.022416 42 H 4.986645 2.864443 3.751612 6.271703 5.565991 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880298 7.254507 7.021402 45 H 6.338992 6.915970 8.606230 6.862067 4.846495 46 H 4.579267 5.054889 6.143985 4.723221 3.723811 47 H 8.289087 8.736011 10.413642 8.629524 6.866356 48 H 7.051654 7.371496 8.509386 7.060952 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150148 6.834375 4.228055 4.783233 22 C 6.653985 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768206 1.475717 9.252278 9.141088 25 C 4.679806 4.176694 7.309265 5.291819 4.839187 26 C 9.122449 9.132791 2.510165 10.487819 10.500070 27 C 8.070586 7.526655 2.483628 9.377309 8.904956 28 C 10.311123 10.121036 3.780564 11.669257 11.501255 29 C 9.388996 8.691893 3.763270 10.677545 10.058603 30 C 10.432045 9.925714 4.269778 11.757015 11.303139 31 C 11.779582 11.144973 5.705075 13.089564 12.511969 32 H 2.752654 3.847538 4.310249 3.981531 4.817573 33 H 4.137885 4.472832 3.614611 5.461303 5.724953 34 H 2.924116 4.162139 4.691570 4.203937 5.160132 35 H 4.569069 3.833385 4.108217 5.591179 4.990704 36 H 3.382815 3.002418 5.356050 4.169236 3.852653 37 H 4.562525 4.628516 4.322238 5.530361 5.582848 38 H 3.997693 2.875659 4.910849 5.046245 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408180 4.635771 7.084804 4.055941 5.149441 43 H 7.571039 8.316338 2.212137 8.915892 9.573272 44 H 5.564342 4.715875 8.036224 6.059591 5.269558 45 H 9.261014 9.534276 2.740454 10.626896 10.874321 46 H 7.292853 6.555293 2.672250 8.557469 7.925289 47 H 11.250940 11.156314 4.655166 12.616705 12.534240 48 H 9.713960 8.762345 4.630497 10.948705 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836952 2.538235 9.782028 0.000000 25 C 2.090758 7.714242 5.337652 8.011829 0.000000 26 C 8.962219 3.032469 11.089392 1.400410 9.214450 27 C 7.904864 3.763396 9.719284 1.400180 7.717816 28 C 9.991608 4.412565 12.187475 2.421603 10.032163 29 C 9.051670 4.946522 10.949368 2.421763 8.671783 30 C 10.032958 5.208666 12.125538 2.794253 9.787123 31 C 11.264393 6.620029 13.397119 4.229573 10.866926 32 H 4.832398 4.221651 4.844494 5.693783 5.970315 33 H 3.239832 3.839519 6.111255 4.610140 3.884120 34 H 2.644986 4.512841 5.148843 5.949114 4.135965 35 H 6.342227 4.879198 5.738592 4.915891 6.512685 36 H 6.020577 5.792048 4.340014 6.411933 6.495226 37 H 6.910547 4.657976 5.956820 5.393534 7.551831 38 H 3.706195 5.655061 5.089516 5.584819 3.186869 39 H 4.601339 7.259727 3.369525 7.387655 4.190740 40 H 4.716434 8.514389 2.161245 9.971985 6.020273 41 H 5.589510 9.419017 2.144021 9.810777 5.315661 42 H 1.080335 6.930132 4.875685 8.206720 3.150129 43 H 7.622422 1.079864 9.812706 2.942944 8.518550 44 H 3.134926 8.552252 5.900723 8.602982 1.080376 45 H 9.178650 2.745576 11.343460 2.162023 9.655660 46 H 7.215356 4.024588 8.804389 2.146265 6.909437 47 H 10.891883 5.076195 13.183341 3.404404 10.994676 48 H 9.318901 5.884797 11.090364 3.404816 8.700879 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750897 4.818804 6.824264 6.056723 6.956187 34 H 7.015413 6.353436 8.221968 7.663050 8.508062 35 H 6.210144 4.757920 7.160888 5.938356 7.045189 36 H 7.669190 6.419479 8.737465 7.657843 8.733870 37 H 6.493495 5.652911 7.607478 6.899556 7.785955 38 H 6.944176 5.172114 7.784646 6.247523 7.483239 39 H 8.780653 6.968221 9.661183 8.040832 9.333628 40 H 11.149560 10.204545 12.379718 11.532016 12.556117 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263706 8.440837 10.375450 9.645415 10.549635 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809221 8.158526 10.519592 8.993270 10.147699 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270220 3.313879 0.000000 34 H 9.872167 2.594748 1.778499 0.000000 35 H 8.294523 3.058488 4.278976 4.728825 0.000000 36 H 10.021377 2.493457 4.742652 4.532190 1.775994 37 H 9.104881 2.475120 4.897099 4.856678 1.774472 38 H 8.649779 4.034890 2.569637 3.478565 3.478437 39 H 10.483964 4.302104 4.508540 4.618770 3.515521 40 H 13.915355 4.512835 6.141362 4.679014 6.467919 41 H 12.962920 5.792890 6.572439 6.160342 5.545471 42 H 11.829411 4.755466 3.633467 2.541231 6.740817 43 H 6.623979 5.157245 4.670319 5.287188 5.937307 44 H 11.132209 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829566 6.007268 7.069173 6.643115 46 H 4.598122 5.586615 4.273185 5.818296 3.954962 47 H 2.675286 8.948475 7.739542 9.080442 8.161414 48 H 2.675750 8.057725 6.507005 8.166124 6.183177 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143454 4.684451 2.397745 0.000000 40 H 4.979148 6.186088 6.023264 4.948233 0.000000 41 H 4.515218 6.282284 4.737421 2.494678 4.297680 42 H 6.246846 7.042603 4.523125 5.258043 4.312494 43 H 6.830869 5.624813 6.643507 8.317695 9.353752 44 H 7.182730 8.308135 3.710952 4.566093 6.818810 45 H 7.950132 6.656932 7.497082 9.292694 11.200920 46 H 5.626309 5.096663 4.213167 5.940949 9.436970 47 H 9.706076 8.494142 8.831154 10.722205 13.289957 48 H 7.927340 7.346555 6.302322 8.005915 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046248 0.000000 43 H 10.462229 7.600862 0.000000 44 H 5.546840 4.165933 9.359530 0.000000 45 H 11.636225 9.358128 2.296360 10.332093 0.000000 46 H 8.423864 7.820516 4.765319 7.320271 4.294493 47 H 13.174206 11.229164 4.716385 11.492243 2.455402 48 H 10.457911 10.006337 6.316239 8.899118 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691748251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270467612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003163 -0.000002053 2 9 0.000000318 -0.000002063 -0.000000399 3 9 -0.000000287 0.000001765 0.000000308 4 8 -0.000000225 0.000001532 0.000000541 5 7 0.000000185 -0.000000830 0.000002946 6 7 0.000000260 -0.000000284 -0.000001495 7 7 -0.000000018 0.000000534 0.000003708 8 7 0.000000191 -0.000000724 0.000005059 9 7 -0.000000368 0.000001785 -0.000000314 10 6 -0.000000042 0.000000168 0.000000067 11 6 -0.000000023 -0.000000355 -0.000001655 12 6 0.000000209 -0.000001185 0.000001357 13 6 -0.000000136 0.000000593 0.000000151 14 6 -0.000000221 0.000001042 -0.000002803 15 6 -0.000000004 -0.000001167 -0.000001576 16 6 0.000000098 -0.000000528 -0.000000107 17 6 -0.000000300 0.000002134 0.000000517 18 6 0.000000268 -0.000001389 -0.000001481 19 6 0.000000072 -0.000000170 0.000000015 20 6 -0.000000370 0.000002568 0.000000505 21 6 0.000000302 -0.000001515 0.000003770 22 6 0.000000444 -0.000002896 -0.000002051 23 6 -0.000000263 0.000001395 0.000000221 24 6 0.000000031 -0.000000700 -0.000001376 25 6 -0.000000018 0.000000520 0.000005002 26 6 0.000000104 -0.000001617 -0.000001800 27 6 -0.000000149 0.000000831 -0.000000558 28 6 0.000000147 -0.000001071 -0.000001305 29 6 -0.000000514 0.000001547 -0.000000499 30 6 -0.000000260 0.000000551 -0.000000751 31 6 0.000000201 0.000001402 -0.000000765 32 1 0.000000180 -0.000001268 -0.000001982 33 1 0.000000261 -0.000001342 0.000001461 34 1 0.000000384 -0.000002340 0.000000970 35 1 -0.000000347 0.000001976 -0.000002472 36 1 -0.000000290 0.000001581 -0.000002784 37 1 -0.000000162 0.000000631 -0.000004022 38 1 -0.000000235 0.000001597 0.000001719 39 1 -0.000000481 0.000003030 0.000000671 40 1 0.000000160 -0.000001089 -0.000000250 41 1 -0.000000601 0.000003772 0.000000759 42 1 0.000000473 -0.000002606 0.000003341 43 1 0.000000571 -0.000003941 -0.000002081 44 1 -0.000000145 0.000001440 0.000005915 45 1 0.000000431 -0.000002805 -0.000002320 46 1 -0.000000215 0.000001568 -0.000000341 47 1 0.000000281 -0.000001665 -0.000001849 48 1 -0.000000401 0.000002752 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000091 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= -3.37D-11 DEPred=-2.19D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00114 0.00315 0.00377 0.00496 0.00615 Eigenvalues --- 0.00793 0.00982 0.01194 0.01496 0.01506 Eigenvalues --- 0.01735 0.01858 0.01942 0.02099 0.02104 Eigenvalues --- 0.02150 0.02165 0.02190 0.02197 0.02208 Eigenvalues --- 0.02212 0.02215 0.02219 0.02249 0.02255 Eigenvalues --- 0.02271 0.02278 0.02288 0.02330 0.02475 Eigenvalues --- 0.02515 0.02600 0.02787 0.03618 0.03896 Eigenvalues --- 0.04931 0.05119 0.05384 0.05612 0.05632 Eigenvalues --- 0.05697 0.06008 0.06513 0.06544 0.06861 Eigenvalues --- 0.07626 0.08280 0.08323 0.09314 0.12361 Eigenvalues --- 0.14650 0.15141 0.15514 0.15945 0.15960 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16029 0.16089 0.16150 0.16344 0.17077 Eigenvalues --- 0.17455 0.19341 0.20742 0.21970 0.22266 Eigenvalues --- 0.22753 0.23129 0.23350 0.23927 0.23995 Eigenvalues --- 0.24271 0.24794 0.24849 0.25006 0.25201 Eigenvalues --- 0.25337 0.25815 0.25952 0.26573 0.27473 Eigenvalues --- 0.28309 0.29038 0.29651 0.30417 0.31823 Eigenvalues --- 0.32438 0.32830 0.33700 0.34517 0.34548 Eigenvalues --- 0.34564 0.34683 0.34840 0.34864 0.35095 Eigenvalues --- 0.35464 0.35489 0.35559 0.35597 0.35664 Eigenvalues --- 0.35722 0.35741 0.36005 0.36051 0.36264 Eigenvalues --- 0.36379 0.40581 0.41619 0.42087 0.42659 Eigenvalues --- 0.43094 0.43485 0.44536 0.45830 0.46438 Eigenvalues --- 0.46647 0.46840 0.47404 0.47767 0.47837 Eigenvalues --- 0.48123 0.49375 0.49848 0.50147 0.51886 Eigenvalues --- 0.52530 0.53620 0.54907 0.56366 0.61114 Eigenvalues --- 0.64502 0.65661 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.96874580D-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: 0.40198 0.59802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 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0.00000 1.92783 A55 2.14135 0.00000 -0.00000 0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 -0.00000 0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 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3.14032 D116 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.472625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705532 2.595686 2 9 0 -3.549862 -0.990128 1.769169 3 9 0 -6.992506 -0.954779 -1.395891 4 8 0 -0.814896 0.233601 -1.268211 5 7 0 -2.115218 2.018407 0.699896 6 7 0 1.554681 -1.054362 0.250362 7 7 0 -1.846377 2.725114 -0.422557 8 7 0 -3.654809 3.571696 0.625253 9 7 0 8.629483 0.996609 -1.668677 10 6 0 -1.513364 -0.223578 -0.136424 11 6 0 -0.879281 -1.582876 0.286745 12 6 0 -1.363350 0.816526 1.001550 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818253 -2.562411 -0.889777 15 6 0 0.488379 -1.411238 0.896977 16 6 0 -3.943182 -0.800831 0.488946 17 6 0 -3.470804 -0.251722 -1.767521 18 6 0 2.657452 -0.985968 1.075778 19 6 0 -5.286569 -0.982320 0.210842 20 6 0 -4.810220 -0.423497 -2.099741 21 6 0 -3.199273 2.529233 1.301082 22 6 0 2.415494 -1.303188 2.383779 23 6 0 -5.696058 -0.785860 -1.098640 24 6 0 3.952193 -0.574304 0.499656 25 6 0 -2.796609 3.644120 -0.421171 26 6 0 5.150545 -0.725515 1.208340 27 6 0 3.987690 -0.017250 -0.784453 28 6 0 6.355414 -0.321161 0.656531 29 6 0 5.187293 0.388594 -1.347582 30 6 0 6.376830 0.239178 -0.626057 31 6 0 7.622638 0.657833 -1.202976 32 1 0 -1.531812 -1.999885 1.058741 33 1 0 -0.308646 1.079693 1.102031 34 1 0 -1.729311 0.428591 1.951053 35 1 0 -0.158119 -2.178136 -1.668078 36 1 0 -1.813814 -2.713999 -1.313567 37 1 0 -0.436526 -3.528281 -0.550784 38 1 0 -1.009721 1.181072 -1.368041 39 1 0 -2.757253 0.025037 -2.533758 40 1 0 -5.983812 -1.264677 0.989161 41 1 0 -5.164375 -0.280490 -3.113271 42 1 0 -3.607929 2.119685 2.213438 43 1 0 3.100204 -1.310083 3.218783 44 1 0 -2.865136 4.390453 -1.199313 45 1 0 5.151559 -1.173620 2.195735 46 1 0 3.060957 0.095228 -1.334432 47 1 0 7.278860 -0.442955 1.210991 48 1 0 5.206608 0.821619 -2.341227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072909 3.500405 6.084414 2.958008 0.000000 6 N 2.560173 5.326092 8.704853 3.095126 4.807510 7 N 5.961448 4.637731 6.400909 2.826079 1.353370 8 N 7.157594 4.704231 5.976138 4.774221 2.188291 9 N 9.348760 12.810244 15.745757 9.483609 11.050014 10 C 3.851411 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829814 12 C 3.662639 2.938379 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123561 6.400159 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015304 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366609 17 C 6.249748 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245923 9.961516 4.363351 5.652073 19 C 6.540923 2.333366 2.343623 4.864352 4.393291 20 C 7.397919 4.108290 2.353728 4.133502 4.589542 21 C 5.940794 3.567621 5.813830 4.190041 1.340725 22 C 1.715843 6.005099 10.144839 5.112159 5.864793 23 C 7.495832 3.587787 1.340772 4.989369 4.890916 24 C 3.982047 7.620065 11.114148 5.148126 6.601191 25 C 7.097664 5.180853 6.301230 4.034390 2.089026 26 C 4.706722 8.722479 12.421283 6.529908 7.783247 27 C 4.968615 8.017616 11.037097 4.833402 6.602475 28 C 6.080643 9.989993 13.519647 7.444846 8.787893 29 C 6.287031 9.378320 12.253754 6.004714 7.757263 30 C 6.760104 10.285305 13.444602 7.220340 8.777168 31 C 8.191297 11.677935 14.705106 8.448444 10.014885 32 H 2.775942 2.365765 6.077552 3.304109 4.076249 33 H 3.336561 3.903167 7.419749 2.567140 2.075234 34 H 3.342410 2.315222 6.388816 3.352288 2.059571 35 H 4.387235 4.972922 6.948348 2.531349 5.200818 36 H 4.788419 3.935589 5.469962 3.112594 5.151752 37 H 3.828416 4.638671 7.093518 3.848328 5.928572 38 H 5.213356 4.583504 6.352665 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852564 40 H 6.947506 2.570585 2.608060 5.835946 5.082159 41 H 8.350633 5.191191 2.597330 4.752526 5.396530 42 H 5.819449 3.141923 5.825371 4.845640 2.128205 43 H 2.452851 6.813745 11.103344 6.151754 6.680140 44 H 8.044374 6.183153 6.756133 4.635477 3.129852 45 H 4.440704 8.713802 12.665938 7.041148 8.076671 46 H 4.896769 7.383310 10.108334 3.878888 5.884717 47 H 6.781882 10.856896 14.516532 8.491941 9.724620 48 H 7.107953 9.841421 12.363965 6.144562 8.018096 6 7 8 9 10 6 N 0.000000 7 N 5.128787 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690379 12.759193 0.000000 10 C 3.201985 2.981200 4.423804 10.330247 0.000000 11 C 2.490947 4.471819 5.864107 10.044601 1.558469 12 C 3.546746 2.429837 3.603241 10.345011 1.548969 13 C 4.651252 3.361884 4.202520 11.777020 1.536031 14 C 3.033965 5.406779 6.925939 10.125859 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508874 4.202346 4.384145 12.882470 2.574552 17 C 5.474630 3.648184 4.514172 12.164910 2.548105 18 C 1.379164 6.025082 7.798712 6.864970 4.409805 19 C 6.841744 5.097174 4.855248 14.181159 3.864370 20 C 6.814172 4.638002 4.972136 13.521396 3.842374 21 C 6.045349 2.199915 1.323248 12.291781 3.533649 22 C 2.313953 6.501252 7.981571 7.766925 4.790919 23 C 7.380048 5.253958 5.111438 14.447258 4.328620 24 C 2.457777 6.734987 8.664385 5.389479 5.513612 25 C 6.438977 1.321936 1.355270 11.794964 4.084959 26 C 3.735787 7.970169 9.815308 4.831764 6.816746 27 C 2.840067 6.456614 8.560116 4.832805 5.542933 28 C 4.873356 8.815532 10.740571 3.509202 7.909233 29 C 4.222727 7.469104 9.602447 3.510193 6.836700 30 C 5.068972 8.593162 10.644493 2.595228 7.918904 31 C 6.470233 9.723423 11.790412 1.159907 9.240181 32 H 3.327751 4.961735 5.978088 10.939365 2.141034 33 H 2.958297 2.719631 4.199309 9.358092 2.164170 34 H 3.984482 3.304807 3.917192 10.987707 2.197616 35 H 2.806593 5.333236 7.109625 9.343498 2.828949 36 H 4.067804 5.511707 6.830684 11.088605 2.770945 37 H 3.275212 6.411636 7.883533 10.193961 3.500334 38 H 3.767300 1.994493 4.084703 9.645655 1.934833 39 H 5.244922 3.546446 4.833606 11.460806 2.712246 40 H 7.577528 5.918594 5.380259 15.024178 4.726070 41 H 7.553716 5.223286 5.576262 13.927970 4.711129 42 H 6.370305 3.227705 2.152409 12.887451 3.924275 43 H 3.356420 7.349207 8.728594 7.731819 5.807144 44 H 7.161170 2.101088 2.150113 11.994363 4.924053 45 H 4.090993 8.427733 10.126033 5.633784 7.124798 46 H 2.470223 5.641786 7.812023 5.650901 4.739333 47 H 5.836339 9.796688 11.662145 3.491277 8.897576 48 H 4.855123 7.553092 9.741029 3.492709 7.149240 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911126 18 C 3.672512 4.406965 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831362 20 C 4.742548 4.799644 2.438428 4.687725 6.166936 21 C 4.829149 2.528576 3.455768 6.032740 5.411966 22 C 3.915522 4.547900 6.180640 4.770632 2.436396 23 C 5.075024 5.074525 2.792690 5.195454 6.528464 24 C 4.940211 5.517363 7.019197 5.351658 3.585572 25 C 5.612377 3.474717 4.082215 6.531042 6.171329 26 C 6.159806 6.697125 8.324843 6.588083 4.722601 27 C 5.223605 5.702509 7.005808 5.439304 4.124995 28 C 7.353195 7.809781 9.421981 7.673054 5.972284 29 C 6.584910 6.972264 8.273932 6.707056 5.509740 30 C 7.536858 7.930499 9.400818 7.725779 6.302171 31 C 8.917548 9.253815 10.702383 9.039729 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182334 2.623363 34 H 2.745627 1.089025 2.864095 4.224504 3.068255 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423409 2.714979 3.778764 3.754288 39 H 3.750654 3.881730 2.129997 3.627297 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623020 5.708152 3.422477 5.388865 7.022415 42 H 4.986644 2.864443 3.751613 6.271703 5.565988 43 H 4.950511 5.418662 7.180141 5.814025 3.496090 44 H 6.467816 4.457815 4.880294 7.254506 7.021403 45 H 6.338987 6.915981 8.606232 6.862053 4.846492 46 H 4.579271 5.054857 6.143979 4.723244 3.723814 47 H 8.289084 8.736015 10.413643 8.629517 6.866354 48 H 7.051658 7.371468 8.509380 7.060972 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507461 4.150152 6.834371 4.228053 4.783237 22 C 6.653984 7.279242 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898630 7.768206 1.475717 9.252276 9.141088 25 C 4.679800 4.176695 7.309265 5.291813 4.839187 26 C 9.122449 9.132792 2.510165 10.487818 10.500070 27 C 8.070580 7.526654 2.483628 9.377305 8.904956 28 C 10.311122 10.121037 3.780564 11.669256 11.501256 29 C 9.388990 8.691892 3.763270 10.677541 10.058604 30 C 10.432041 9.925714 4.269777 11.757012 11.303140 31 C 11.779579 11.144974 5.705075 13.089561 12.511971 32 H 2.752653 3.847535 4.310249 3.981529 4.817569 33 H 4.137885 4.472833 3.614607 5.461303 5.724954 34 H 2.924117 4.162141 4.691563 4.203938 5.160135 35 H 4.569073 3.833385 4.108217 5.591183 4.990705 36 H 3.382820 3.002415 5.356051 4.169240 3.852651 37 H 4.562528 4.628513 4.322240 5.530363 5.582845 38 H 3.997691 2.875658 4.910852 5.046243 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408178 4.635775 7.084797 4.055941 5.149446 43 H 7.571038 8.316339 2.212137 8.915890 9.573272 44 H 5.564335 4.715875 8.036226 6.059584 5.269558 45 H 9.261015 9.534276 2.740454 10.626896 10.874320 46 H 7.292845 6.555291 2.672250 8.557464 7.925289 47 H 11.250940 11.156316 4.655165 12.616705 12.534241 48 H 9.713953 8.762344 4.630497 10.948700 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794000 8.842632 0.000000 24 C 7.836944 2.538235 9.782027 0.000000 25 C 2.090758 7.714248 5.337649 8.011826 0.000000 26 C 8.962224 3.032470 11.089391 1.400410 9.214461 27 C 7.904838 3.763393 9.719282 1.400180 7.717793 28 C 9.991608 4.412566 12.187475 2.421603 10.032170 29 C 9.051643 4.946520 10.949367 2.421763 8.671758 30 C 10.032944 5.208665 12.125537 2.794252 9.787114 31 C 11.264377 6.620028 13.397119 4.229573 10.866915 32 H 4.832397 4.221651 4.844491 5.693783 5.970314 33 H 3.239832 3.839523 6.111256 4.610131 3.884121 34 H 2.644985 4.512838 5.148845 5.949104 4.135965 35 H 6.342227 4.879197 5.738594 4.915893 6.512686 36 H 6.020578 5.792046 4.340015 6.411935 6.495224 37 H 6.910547 4.657974 5.956819 5.393538 7.551830 38 H 3.706196 5.655068 5.089514 5.584820 3.186870 39 H 4.601345 7.259729 3.369525 7.387657 4.190744 40 H 4.716429 8.514387 2.161245 9.971982 6.020265 41 H 5.589515 9.419017 2.144021 9.810778 5.315664 42 H 1.080335 6.930130 4.875688 8.206709 3.150129 43 H 7.622423 1.079864 9.812704 2.942942 8.518556 44 H 3.134926 8.552259 5.900718 8.602981 1.080376 45 H 9.178666 2.745579 11.343459 2.162023 9.655682 46 H 7.215317 4.024585 8.804387 2.146265 6.909397 47 H 10.891891 5.076196 13.183341 3.404404 10.994691 48 H 9.318863 5.884795 11.090363 3.404816 8.700840 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073922 7.526061 8.390385 33 H 5.750900 4.818777 6.824263 6.056696 6.956173 34 H 7.015412 6.353413 8.221964 7.663028 8.508048 35 H 6.210137 4.757935 7.160884 5.938371 7.045194 36 H 7.669184 6.419491 8.737462 7.657855 8.733875 37 H 6.493488 5.652931 7.607475 6.899575 7.785963 38 H 6.944184 5.172104 7.784652 6.247513 7.483237 39 H 8.780655 6.968221 9.661185 8.040833 9.333630 40 H 11.149559 10.204540 12.379716 11.532011 12.556113 41 H 11.192495 9.447380 12.120998 10.522469 11.817601 42 H 9.263707 8.440810 10.375447 9.645386 10.549619 43 H 2.930445 4.299412 4.259049 5.300296 5.283870 44 H 9.809234 8.158503 10.519601 8.993246 10.147692 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270205 3.313882 0.000000 34 H 9.872152 2.594749 1.778499 0.000000 35 H 8.294529 3.058488 4.278973 4.728824 0.000000 36 H 10.021383 2.493457 4.742652 4.532191 1.775994 37 H 9.104890 2.475120 4.897099 4.856678 1.774472 38 H 8.649777 4.034890 2.569638 3.478566 3.478437 39 H 10.483966 4.302100 4.508540 4.618772 3.515519 40 H 13.915351 4.512835 6.141362 4.679015 6.467924 41 H 12.962923 5.792885 6.572441 6.160345 5.545471 42 H 11.829393 4.755465 3.633466 2.541230 6.740818 43 H 6.623976 5.157245 4.670324 5.287186 5.937305 44 H 11.132199 6.907458 4.774197 5.187606 7.119975 45 H 4.583851 6.829562 6.007283 7.069181 6.643100 46 H 4.598123 5.586619 4.273143 5.818265 3.954991 47 H 2.675286 8.948473 7.739547 9.080442 8.161406 48 H 2.675750 8.057728 6.506970 8.166095 6.183199 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143448 4.684446 2.397745 0.000000 40 H 4.979154 6.186091 6.023261 4.948233 0.000000 41 H 4.515214 6.282280 4.737420 2.494678 4.297680 42 H 6.246848 7.042602 4.523127 5.258048 4.312491 43 H 6.830867 5.624811 6.643514 8.317696 9.353749 44 H 7.182727 8.308134 3.710952 4.566097 6.818802 45 H 7.950119 6.656913 7.497095 9.292695 11.200920 46 H 5.626330 5.096696 4.213147 5.940949 9.436964 47 H 9.706068 8.494132 8.831163 10.722207 13.289956 48 H 7.927358 7.346583 6.302305 8.005916 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046255 0.000000 43 H 10.462229 7.600860 0.000000 44 H 5.546841 4.165933 9.359539 0.000000 45 H 11.636224 9.358141 2.296369 10.332118 0.000000 46 H 8.423866 7.820477 4.765313 7.320232 4.294493 47 H 13.174207 11.229168 4.716388 11.492261 2.455403 48 H 10.457915 10.006299 6.316234 8.899079 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694349950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273069191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1276 576. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000425 -0.000003144 -0.000002097 2 9 0.000000325 -0.000002091 -0.000000390 3 9 -0.000000317 0.000001768 0.000000290 4 8 -0.000000245 0.000001489 0.000000518 5 7 0.000000145 -0.000000821 0.000002960 6 7 -0.000000109 -0.000000410 -0.000001382 7 7 -0.000000039 0.000000472 0.000003732 8 7 0.000000167 -0.000000703 0.000005062 9 7 -0.000000318 0.000001795 -0.000000348 10 6 -0.000000006 0.000000145 0.000000205 11 6 0.000000058 -0.000000332 -0.000001575 12 6 0.000000241 -0.000001208 0.000001314 13 6 -0.000000082 0.000000577 0.000000172 14 6 -0.000000210 0.000001045 -0.000002793 15 6 0.000000285 -0.000001065 -0.000001768 16 6 0.000000101 -0.000000539 -0.000000096 17 6 -0.000000369 0.000002157 0.000000436 18 6 0.000000135 -0.000001318 -0.000001654 19 6 -0.000000046 -0.000000186 -0.000000124 20 6 -0.000000431 0.000002568 0.000000538 21 6 0.000000367 -0.000001575 0.000003734 22 6 0.000000454 -0.000002972 -0.000001841 23 6 -0.000000118 0.000001402 0.000000325 24 6 0.000000144 -0.000000708 -0.000001323 25 6 0.000000019 0.000000580 0.000005018 26 6 0.000000270 -0.000001534 -0.000001742 27 6 -0.000000151 0.000000825 -0.000000726 28 6 0.000000096 -0.000000913 -0.000001523 29 6 -0.000000179 0.000001467 -0.000000407 30 6 -0.000000125 0.000000589 -0.000000819 31 6 -0.000000206 0.000001274 -0.000000569 32 1 0.000000170 -0.000001265 -0.000001994 33 1 0.000000220 -0.000001343 0.000001462 34 1 0.000000387 -0.000002332 0.000000942 35 1 -0.000000358 0.000001968 -0.000002465 36 1 -0.000000305 0.000001573 -0.000002797 37 1 -0.000000168 0.000000640 -0.000004035 38 1 -0.000000218 0.000001643 0.000001731 39 1 -0.000000472 0.000003057 0.000000676 40 1 0.000000193 -0.000001103 -0.000000250 41 1 -0.000000597 0.000003796 0.000000770 42 1 0.000000457 -0.000002604 0.000003335 43 1 0.000000623 -0.000003943 -0.000002036 44 1 -0.000000148 0.000001471 0.000005901 45 1 0.000000398 -0.000002747 -0.000002275 46 1 -0.000000258 0.000001501 -0.000000367 47 1 0.000000224 -0.000001606 -0.000001817 48 1 -0.000000431 0.000002661 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000025 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= 1.46D-11 DEPred=-3.47D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00293 0.00351 0.00476 0.00583 Eigenvalues --- 0.00787 0.00953 0.01172 0.01481 0.01492 Eigenvalues --- 0.01724 0.01847 0.01941 0.02092 0.02103 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02208 Eigenvalues --- 0.02212 0.02214 0.02217 0.02248 0.02257 Eigenvalues --- 0.02269 0.02278 0.02288 0.02329 0.02472 Eigenvalues --- 0.02515 0.02604 0.02782 0.03467 0.03891 Eigenvalues --- 0.04931 0.05125 0.05311 0.05530 0.05616 Eigenvalues --- 0.05688 0.05941 0.06505 0.06513 0.06897 Eigenvalues --- 0.07656 0.08261 0.08356 0.09307 0.12338 Eigenvalues --- 0.14183 0.15122 0.15605 0.15950 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16078 0.16150 0.16326 0.17086 Eigenvalues --- 0.17481 0.19196 0.20385 0.21818 0.22021 Eigenvalues --- 0.22749 0.22779 0.23305 0.23881 0.24024 Eigenvalues --- 0.24197 0.24788 0.24807 0.24995 0.25201 Eigenvalues --- 0.25328 0.25784 0.25859 0.26565 0.27137 Eigenvalues --- 0.28319 0.28891 0.29606 0.30565 0.31777 Eigenvalues --- 0.32348 0.32816 0.32859 0.34511 0.34549 Eigenvalues --- 0.34570 0.34681 0.34866 0.34909 0.35048 Eigenvalues --- 0.35463 0.35486 0.35561 0.35598 0.35641 Eigenvalues --- 0.35704 0.35746 0.36012 0.36061 0.36180 Eigenvalues --- 0.36399 0.40137 0.41639 0.42015 0.42654 Eigenvalues --- 0.43021 0.43483 0.44140 0.45748 0.46210 Eigenvalues --- 0.46682 0.46850 0.47411 0.47724 0.47810 Eigenvalues --- 0.48130 0.49069 0.49773 0.49845 0.51955 Eigenvalues --- 0.52521 0.53569 0.54896 0.56349 0.61025 Eigenvalues --- 0.64723 0.65045 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.33027052D-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: 0.79629 0.20371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 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-3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000004 0.000004 YES Predicted change in Energy=-2.035637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705530 2.595687 2 9 0 -3.549864 -0.990133 1.769168 3 9 0 -6.992505 -0.954780 -1.395896 4 8 0 -0.814895 0.233603 -1.268207 5 7 0 -2.115220 2.018407 0.699898 6 7 0 1.554681 -1.054362 0.250363 7 7 0 -1.846375 2.725116 -0.422552 8 7 0 -3.654810 3.571696 0.625253 9 7 0 8.629483 0.996605 -1.668681 10 6 0 -1.513365 -0.223577 -0.136422 11 6 0 -0.879281 -1.582875 0.286747 12 6 0 -1.363352 0.816526 1.001553 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818253 -2.562410 -0.889775 15 6 0 0.488379 -1.411237 0.896978 16 6 0 -3.943182 -0.800833 0.488945 17 6 0 -3.470802 -0.251719 -1.767521 18 6 0 2.657452 -0.985967 1.075779 19 6 0 -5.286570 -0.982323 0.210839 20 6 0 -4.810219 -0.423494 -2.099743 21 6 0 -3.199277 2.529232 1.301081 22 6 0 2.415494 -1.303186 2.383779 23 6 0 -5.696057 -0.785861 -1.098643 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796607 3.644122 -0.421169 26 6 0 5.150546 -0.725510 1.208340 27 6 0 3.987690 -0.017255 -0.784455 28 6 0 6.355414 -0.321158 0.656530 29 6 0 5.187293 0.388589 -1.347586 30 6 0 6.376830 0.239176 -0.626059 31 6 0 7.622638 0.657831 -1.202980 32 1 0 -1.531812 -1.999885 1.058743 33 1 0 -0.308649 1.079693 1.102036 34 1 0 -1.729315 0.428590 1.951055 35 1 0 -0.158120 -2.178134 -1.668077 36 1 0 -1.813814 -2.713999 -1.313565 37 1 0 -0.436525 -3.528280 -0.550784 38 1 0 -1.009719 1.181074 -1.368036 39 1 0 -2.757251 0.025042 -2.533757 40 1 0 -5.983813 -1.264682 0.989157 41 1 0 -5.164373 -0.280486 -3.113273 42 1 0 -3.607936 2.119682 2.213436 43 1 0 3.100205 -1.310082 3.218783 44 1 0 -2.865132 4.390456 -1.199309 45 1 0 5.151559 -1.173612 2.195737 46 1 0 3.060958 0.095221 -1.334436 47 1 0 7.278860 -0.442948 1.210991 48 1 0 5.206609 0.821609 -2.341232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072908 3.500408 6.084415 2.958008 0.000000 6 N 2.560173 5.326093 8.704853 3.095125 4.807511 7 N 5.961445 4.637735 6.400912 2.826079 1.353370 8 N 7.157594 4.704236 5.976138 4.774220 2.188291 9 N 9.348760 12.810247 15.745755 9.483609 11.050017 10 C 3.851411 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371601 2.391991 3.829814 12 C 3.662639 2.938380 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123558 6.400158 2.821509 5.019270 15 C 1.745436 4.152764 7.837681 3.015303 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616523 18 C 2.534640 6.245924 9.961516 4.363349 5.652074 19 C 6.540925 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108289 2.353728 4.133502 4.589542 21 C 5.940795 3.567624 5.813828 4.190039 1.340725 22 C 1.715843 6.005102 10.144840 5.112157 5.864794 23 C 7.495834 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620068 11.114148 5.148124 6.601192 25 C 7.097662 5.180858 6.301234 4.034389 2.089026 26 C 4.706722 8.722481 12.421283 6.529906 7.783247 27 C 4.968615 8.017618 11.037096 4.833402 6.602479 28 C 6.080643 9.989995 13.519647 7.444844 8.787894 29 C 6.287031 9.378323 12.253753 6.004714 7.757267 30 C 6.760105 10.285308 13.444601 7.220339 8.777171 31 C 8.191297 11.677938 14.705105 8.448443 10.014888 32 H 2.775942 2.365763 6.077554 3.304109 4.076249 33 H 3.336558 3.903168 7.419749 2.567140 2.075234 34 H 3.342412 2.315223 6.388815 3.352288 2.059572 35 H 4.387235 4.972920 6.948345 2.531349 5.200818 36 H 4.788420 3.935584 5.469960 3.112596 5.151752 37 H 3.828417 4.638668 7.093518 3.848328 5.928572 38 H 5.213353 4.583506 6.352667 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327630 3.852562 40 H 6.947508 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597330 4.752526 5.396528 42 H 5.819452 3.141926 5.825367 4.845638 2.128205 43 H 2.452851 6.813748 11.103346 6.151752 6.680140 44 H 8.044372 6.183159 6.756138 4.635477 3.129852 45 H 4.440704 8.713804 12.665938 7.041146 8.076669 46 H 4.896770 7.383313 10.108333 3.878888 5.884724 47 H 6.781882 10.856898 14.516531 8.491939 9.724619 48 H 7.107953 9.841423 12.363963 6.144562 8.018103 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690379 12.759196 0.000000 10 C 3.201985 2.981201 4.423803 10.330248 0.000000 11 C 2.490947 4.471819 5.864107 10.044601 1.558469 12 C 3.546748 2.429837 3.603241 10.345015 1.548969 13 C 4.651251 3.361886 4.202520 11.777019 1.536031 14 C 3.033965 5.406780 6.925939 10.125858 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508874 4.202350 4.384148 12.882470 2.574553 17 C 5.474630 3.648185 4.514170 12.164908 2.548105 18 C 1.379164 6.025081 7.798713 6.864970 4.409805 19 C 6.841744 5.097178 4.855251 14.181159 3.864371 20 C 6.814172 4.638004 4.972134 13.521393 3.842375 21 C 6.045350 2.199915 1.323249 12.291785 3.533648 22 C 2.313953 6.501250 7.981572 7.766926 4.790919 23 C 7.380048 5.253961 5.111439 14.447257 4.328620 24 C 2.457777 6.734986 8.664386 5.389479 5.513613 25 C 6.438976 1.321936 1.355270 11.794964 4.084959 26 C 3.735787 7.970165 9.815307 4.831764 6.816746 27 C 2.840066 6.456616 8.560120 4.832805 5.542935 28 C 4.873356 8.815529 10.740571 3.509202 7.909233 29 C 4.222727 7.469106 9.602451 3.510193 6.836701 30 C 5.068972 8.593161 10.644495 2.595228 7.918905 31 C 6.470233 9.723422 11.790415 1.159907 9.240182 32 H 3.327751 4.961735 5.978089 10.939365 2.141034 33 H 2.958299 2.719631 4.199309 9.358097 2.164170 34 H 3.984486 3.304807 3.917193 10.987712 2.197616 35 H 2.806593 5.333235 7.109624 9.343497 2.828949 36 H 4.067804 5.511709 6.830684 11.088605 2.770945 37 H 3.275211 6.411637 7.883532 10.193958 3.500334 38 H 3.767298 1.994492 4.084701 9.645653 1.934833 39 H 5.244921 3.546446 4.833602 11.460803 2.712246 40 H 7.577529 5.918598 5.380263 15.024179 4.726070 41 H 7.553715 5.223287 5.576259 13.927967 4.711129 42 H 6.370308 3.227705 2.152409 12.887457 3.924274 43 H 3.356420 7.349204 8.728596 7.731820 5.807144 44 H 7.161168 2.101089 2.150113 11.994361 4.924054 45 H 4.090994 8.427728 10.126031 5.633784 7.124797 46 H 2.470222 5.641791 7.812029 5.650901 4.739335 47 H 5.836340 9.796684 11.662144 3.491277 8.897576 48 H 4.855122 7.553096 9.741035 3.492709 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406967 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742549 4.799643 2.438428 4.687725 6.166937 21 C 4.829149 2.528576 3.455767 6.032739 5.411968 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075024 5.074525 2.792690 5.195452 6.528464 24 C 4.940211 5.517366 7.019197 5.351658 3.585572 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159806 6.697126 8.324843 6.588084 4.722601 27 C 5.223605 5.702515 7.005808 5.439302 4.124995 28 C 7.353195 7.809783 9.421980 7.673055 5.972285 29 C 6.584910 6.972269 8.273932 6.707054 5.509740 30 C 7.536858 7.930503 9.400818 7.725778 6.302171 31 C 8.917548 9.253819 10.702383 9.039728 7.719360 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750655 3.881729 2.129997 3.627299 4.936290 40 H 5.162449 5.067567 3.424270 5.647787 6.474507 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986644 2.864443 3.751610 6.271702 5.565990 43 H 4.950511 5.418663 7.180141 5.814025 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338988 6.915980 8.606232 6.862055 4.846492 46 H 4.579271 5.054864 6.143979 4.723241 3.723813 47 H 8.289085 8.736016 10.413643 8.629518 6.866354 48 H 7.051658 7.371474 8.509381 7.060969 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507463 4.150149 6.834373 4.228053 4.783234 22 C 6.653985 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768205 1.475717 9.252277 9.141087 25 C 4.679804 4.176695 7.309264 5.291818 4.839189 26 C 9.122450 9.132791 2.510165 10.487818 10.500069 27 C 8.070581 7.526653 2.483628 9.377306 8.904954 28 C 10.311123 10.121036 3.780564 11.669257 11.501255 29 C 9.388991 8.691891 3.763270 10.677542 10.058602 30 C 10.432042 9.925713 4.269778 11.757013 11.303138 31 C 11.779580 11.144972 5.705075 13.089562 12.511969 32 H 2.752654 3.847536 4.310249 3.981530 4.817571 33 H 4.137885 4.472833 3.614609 5.461304 5.724953 34 H 2.924116 4.162140 4.691567 4.203937 5.160134 35 H 4.569070 3.833384 4.108217 5.591180 4.990703 36 H 3.382817 3.002417 5.356051 4.169237 3.852651 37 H 4.562526 4.628514 4.322239 5.530362 5.582846 38 H 3.997692 2.875660 4.910849 5.046245 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408177 4.635771 7.084801 4.055939 5.149441 43 H 7.571040 8.316339 2.212137 8.915892 9.573273 44 H 5.564340 4.715877 8.036223 6.059590 5.269560 45 H 9.261016 9.534276 2.740454 10.626897 10.874320 46 H 7.292846 6.555290 2.672250 8.557464 7.925287 47 H 11.250941 11.156314 4.655166 12.616705 12.534240 48 H 9.713954 8.762343 4.630497 10.948700 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836947 2.538235 9.782026 0.000000 25 C 2.090758 7.714246 5.337652 8.011825 0.000000 26 C 8.962225 3.032470 11.089391 1.400410 9.214457 27 C 7.904844 3.763394 9.719282 1.400180 7.717794 28 C 9.991610 4.412566 12.187474 2.421603 10.032167 29 C 9.051649 4.946520 10.949366 2.421763 8.671760 30 C 10.032948 5.208665 12.125537 2.794252 9.787113 31 C 11.264382 6.620028 13.397118 4.229573 10.866914 32 H 4.832397 4.221651 4.844493 5.693783 5.970315 33 H 3.239832 3.839523 6.111256 4.610134 3.884120 34 H 2.644986 4.512842 5.148844 5.949108 4.135965 35 H 6.342226 4.879197 5.738592 4.915893 6.512685 36 H 6.020577 5.792046 4.340013 6.411934 6.495225 37 H 6.910546 4.657973 5.956819 5.393537 7.551830 38 H 3.706195 5.655064 5.089516 5.584817 3.186869 39 H 4.601341 7.259728 3.369525 7.387655 4.190742 40 H 4.716431 8.514389 2.161245 9.971983 6.020271 41 H 5.589511 9.419017 2.144021 9.810777 5.315664 42 H 1.080335 6.930134 4.875684 8.206714 3.150129 43 H 7.622426 1.079864 9.812706 2.942943 8.518555 44 H 3.134926 8.552257 5.900723 8.602978 1.080376 45 H 9.178666 2.745578 11.343459 2.162023 9.655677 46 H 7.215324 4.024586 8.804386 2.146265 6.909401 47 H 10.891892 5.076196 13.183341 3.404404 10.994687 48 H 9.318870 5.884795 11.090361 3.404816 8.700844 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073922 7.526061 8.390385 33 H 5.750901 4.818784 6.824265 6.056703 6.956178 34 H 7.015415 6.353420 8.221968 7.663035 8.508054 35 H 6.210138 4.757933 7.160885 5.938368 7.045194 36 H 7.669185 6.419489 8.737463 7.657853 8.733874 37 H 6.493488 5.652927 7.607475 6.899572 7.785961 38 H 6.944180 5.172103 7.784648 6.247512 7.483235 39 H 8.780653 6.968219 9.661183 8.040831 9.333627 40 H 11.149560 10.204541 12.379717 11.532012 12.556114 41 H 11.192494 9.447377 12.120996 10.522467 11.817599 42 H 9.263711 8.440817 10.375451 9.645394 10.549625 43 H 2.930444 4.299413 4.259049 5.300297 5.283870 44 H 9.809229 8.158504 10.519596 8.993246 10.147689 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270210 3.313880 0.000000 34 H 9.872158 2.594748 1.778499 0.000000 35 H 8.294528 3.058488 4.278975 4.728825 0.000000 36 H 10.021382 2.493457 4.742652 4.532190 1.775994 37 H 9.104888 2.475120 4.897099 4.856678 1.774472 38 H 8.649775 4.034890 2.569637 3.478565 3.478437 39 H 10.483963 4.302102 4.508540 4.618771 3.515519 40 H 13.915352 4.512835 6.141362 4.679014 6.467920 41 H 12.962920 5.792888 6.572440 6.160343 5.545469 42 H 11.829400 4.755465 3.633467 2.541231 6.740816 43 H 6.623977 5.157245 4.670324 5.287190 5.937305 44 H 11.132197 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829563 6.007281 7.069183 6.643103 46 H 4.598123 5.586618 4.273152 5.818273 3.954986 47 H 2.675286 8.948473 7.739548 9.080445 8.161408 48 H 2.675750 8.057728 6.506979 8.166103 6.183196 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143451 4.684448 2.397746 0.000000 40 H 4.979150 6.186089 6.023263 4.948233 0.000000 41 H 4.515215 6.282282 4.737421 2.494678 4.297680 42 H 6.246846 7.042602 4.523125 5.258044 4.312490 43 H 6.830867 5.624810 6.643511 8.317696 9.353752 44 H 7.182729 8.308134 3.710951 4.566096 6.818808 45 H 7.950121 6.656915 7.497090 9.292694 11.200921 46 H 5.626327 5.096690 4.213148 5.940947 9.436965 47 H 9.706070 8.494133 8.831159 10.722205 13.289957 48 H 7.927356 7.346578 6.302305 8.005914 11.860424 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462229 7.600866 0.000000 44 H 5.546843 4.165933 9.359536 0.000000 45 H 11.636224 9.358143 2.296367 10.332111 0.000000 46 H 8.423864 7.820485 4.765314 7.320235 4.294493 47 H 13.174206 11.229172 4.716387 11.492254 2.455403 48 H 10.457912 10.006308 6.316235 8.899081 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693330600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272049882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1434 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003176 -0.000002114 2 9 0.000000336 -0.000002063 -0.000000389 3 9 -0.000000295 0.000001776 0.000000311 4 8 -0.000000244 0.000001498 0.000000530 5 7 0.000000169 -0.000000786 0.000002881 6 7 -0.000000127 -0.000000387 -0.000001361 7 7 -0.000000031 0.000000426 0.000003716 8 7 0.000000167 -0.000000651 0.000005126 9 7 -0.000000318 0.000001813 -0.000000334 10 6 -0.000000005 0.000000133 0.000000206 11 6 0.000000050 -0.000000330 -0.000001558 12 6 0.000000213 -0.000001194 0.000001331 13 6 -0.000000069 0.000000597 0.000000139 14 6 -0.000000205 0.000001039 -0.000002804 15 6 0.000000308 -0.000001071 -0.000001773 16 6 0.000000049 -0.000000548 -0.000000092 17 6 -0.000000337 0.000002141 0.000000476 18 6 0.000000086 -0.000001387 -0.000001719 19 6 0.000000013 -0.000000160 -0.000000076 20 6 -0.000000448 0.000002551 0.000000540 21 6 0.000000390 -0.000001538 0.000003768 22 6 0.000000470 -0.000002933 -0.000001790 23 6 -0.000000155 0.000001399 0.000000273 24 6 0.000000164 -0.000000703 -0.000001317 25 6 -0.000000025 0.000000472 0.000005005 26 6 0.000000302 -0.000001591 -0.000001738 27 6 -0.000000160 0.000000880 -0.000000745 28 6 0.000000113 -0.000000949 -0.000001515 29 6 -0.000000208 0.000001510 -0.000000394 30 6 -0.000000135 0.000000598 -0.000000818 31 6 -0.000000198 0.000001260 -0.000000582 32 1 0.000000177 -0.000001262 -0.000002008 33 1 0.000000210 -0.000001344 0.000001458 34 1 0.000000396 -0.000002321 0.000000938 35 1 -0.000000358 0.000001963 -0.000002461 36 1 -0.000000297 0.000001574 -0.000002794 37 1 -0.000000172 0.000000640 -0.000004033 38 1 -0.000000238 0.000001648 0.000001699 39 1 -0.000000472 0.000003040 0.000000661 40 1 0.000000178 -0.000001089 -0.000000254 41 1 -0.000000593 0.000003785 0.000000760 42 1 0.000000471 -0.000002585 0.000003353 43 1 0.000000625 -0.000003935 -0.000002030 44 1 -0.000000149 0.000001457 0.000005899 45 1 0.000000399 -0.000002778 -0.000002295 46 1 -0.000000261 0.000001521 -0.000000349 47 1 0.000000227 -0.000001635 -0.000001831 48 1 -0.000000437 0.000002696 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000049 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= 5.91D-12 DEPred=-2.04D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00311 0.00373 0.00454 0.00622 Eigenvalues --- 0.00795 0.00968 0.01169 0.01489 0.01507 Eigenvalues --- 0.01740 0.01868 0.01942 0.02100 0.02104 Eigenvalues --- 0.02150 0.02165 0.02190 0.02198 0.02209 Eigenvalues --- 0.02214 0.02215 0.02222 0.02248 0.02255 Eigenvalues --- 0.02271 0.02278 0.02288 0.02332 0.02472 Eigenvalues --- 0.02515 0.02621 0.02780 0.03557 0.03904 Eigenvalues --- 0.04935 0.05126 0.05364 0.05610 0.05621 Eigenvalues --- 0.05692 0.05960 0.06502 0.06528 0.06833 Eigenvalues --- 0.07643 0.08293 0.08375 0.09310 0.12342 Eigenvalues --- 0.14610 0.15287 0.15604 0.15918 0.15967 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16027 0.16078 0.16151 0.16355 0.17056 Eigenvalues --- 0.17508 0.19331 0.20411 0.21967 0.22210 Eigenvalues --- 0.22748 0.23085 0.23351 0.23919 0.23975 Eigenvalues --- 0.24226 0.24800 0.24874 0.24955 0.25083 Eigenvalues --- 0.25297 0.25828 0.25937 0.26589 0.27387 Eigenvalues --- 0.28327 0.28996 0.29630 0.30481 0.31820 Eigenvalues --- 0.32393 0.32757 0.33470 0.34515 0.34544 Eigenvalues --- 0.34578 0.34676 0.34818 0.34872 0.35108 Eigenvalues --- 0.35447 0.35488 0.35551 0.35607 0.35663 Eigenvalues --- 0.35729 0.35748 0.36009 0.36069 0.36283 Eigenvalues --- 0.36302 0.40334 0.41691 0.42022 0.42681 Eigenvalues --- 0.43018 0.43487 0.44484 0.45820 0.46485 Eigenvalues --- 0.46792 0.46854 0.47363 0.47722 0.47832 Eigenvalues --- 0.48134 0.49332 0.49825 0.50027 0.51830 Eigenvalues --- 0.52508 0.53612 0.54932 0.56369 0.61069 Eigenvalues --- 0.64663 0.65310 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.19862448D-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: 0.36091 0.63909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 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0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 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0.00000 0.00000 1.92783 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25093 0.00000 -0.00000 0.00000 0.00000 2.25093 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 -0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 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0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 0.00000 -3.12321 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92710 0.00000 0.00000 -0.00000 -0.00000 -2.92710 D90 0.21616 0.00000 0.00000 -0.00000 0.00000 0.21616 D91 0.22935 0.00000 0.00000 -0.00000 0.00000 0.22935 D92 -2.91058 0.00000 0.00000 -0.00000 0.00000 -2.91057 D93 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 -0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000006 0.000004 NO Predicted change in Energy=-5.776560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705538 2.595684 2 9 0 -3.549861 -0.990126 1.769170 3 9 0 -6.992508 -0.954775 -1.395888 4 8 0 -0.814896 0.233598 -1.268213 5 7 0 -2.115215 2.018406 0.699894 6 7 0 1.554680 -1.054364 0.250362 7 7 0 -1.846377 2.725111 -0.422560 8 7 0 -3.654802 3.571699 0.625255 9 7 0 8.629481 0.996617 -1.668673 10 6 0 -1.513364 -0.223580 -0.136425 11 6 0 -0.879282 -1.582878 0.286744 12 6 0 -1.363347 0.816525 1.001548 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818255 -2.562413 -0.889778 15 6 0 0.488378 -1.411241 0.896976 16 6 0 -3.943182 -0.800829 0.488947 17 6 0 -3.470805 -0.251723 -1.767521 18 6 0 2.657451 -0.985971 1.075778 19 6 0 -5.286570 -0.982317 0.210844 20 6 0 -4.810222 -0.423496 -2.099740 21 6 0 -3.199266 2.529235 1.301083 22 6 0 2.415493 -1.303192 2.383778 23 6 0 -5.696059 -0.785858 -1.098638 24 6 0 3.952192 -0.574305 0.499656 25 6 0 -2.796607 3.644120 -0.421173 26 6 0 5.150544 -0.725511 1.208341 27 6 0 3.987689 -0.017252 -0.784453 28 6 0 6.355412 -0.321156 0.656533 29 6 0 5.187292 0.388594 -1.347582 30 6 0 6.376828 0.239181 -0.626055 31 6 0 7.622636 0.657840 -1.202973 32 1 0 -1.531813 -1.999887 1.058740 33 1 0 -0.308643 1.079691 1.102027 34 1 0 -1.729307 0.428591 1.951052 35 1 0 -0.158120 -2.178138 -1.668080 36 1 0 -1.813816 -2.714000 -1.313569 37 1 0 -0.436528 -3.528284 -0.550786 38 1 0 -1.009721 1.181069 -1.368044 39 1 0 -2.757254 0.025035 -2.533759 40 1 0 -5.983813 -1.264672 0.989164 41 1 0 -5.164377 -0.280490 -3.113270 42 1 0 -3.607920 2.119690 2.213442 43 1 0 3.100203 -1.310089 3.218782 44 1 0 -2.865135 4.390451 -1.199315 45 1 0 5.151557 -1.173615 2.195737 46 1 0 3.060957 0.095223 -1.334434 47 1 0 7.278858 -0.442947 1.210995 48 1 0 5.206608 0.821618 -2.341227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072910 3.500404 6.084414 2.958008 0.000000 6 N 2.560173 5.326091 8.704853 3.095126 4.807507 7 N 5.961450 4.637729 6.400905 2.826078 1.353369 8 N 7.157595 4.704231 5.976141 4.774223 2.188291 9 N 9.348760 12.810242 15.745757 9.483608 11.050007 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371601 2.391991 3.829814 12 C 3.662641 2.938379 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921319 4.123563 6.400160 2.821507 5.019270 15 C 1.745436 4.152763 7.837681 3.015304 4.310454 16 C 5.233183 1.352592 3.588132 3.734143 3.366608 17 C 6.249748 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245921 9.961516 4.363351 5.652071 19 C 6.540922 2.333366 2.343623 4.864352 4.393290 20 C 7.397918 4.108290 2.353728 4.133502 4.589543 21 C 5.940794 3.567621 5.813833 4.190042 1.340725 22 C 1.715843 6.005098 10.144838 5.112159 5.864793 23 C 7.495832 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620064 11.114148 5.148125 6.601187 25 C 7.097665 5.180852 6.301229 4.034391 2.089026 26 C 4.706722 8.722477 12.421283 6.529907 7.783242 27 C 4.968615 8.017615 11.037098 4.833402 6.602471 28 C 6.080643 9.989991 13.519647 7.444845 8.787887 29 C 6.287031 9.378319 12.253754 6.004714 7.757258 30 C 6.760104 10.285303 13.444602 7.220339 8.777162 31 C 8.191297 11.677933 14.705107 8.448443 10.014878 32 H 2.775942 2.365766 6.077552 3.304109 4.076249 33 H 3.336563 3.903167 7.419749 2.567139 2.075235 34 H 3.342410 2.315222 6.388817 3.352288 2.059571 35 H 4.387234 4.972924 6.948350 2.531348 5.200818 36 H 4.788419 3.935591 5.469963 3.112593 5.151752 37 H 3.828415 4.638673 7.093519 3.848327 5.928572 38 H 5.213358 4.583504 6.352664 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852565 40 H 6.947505 2.570585 2.608060 5.835946 5.082158 41 H 8.350632 5.191191 2.597330 4.752526 5.396530 42 H 5.819448 3.141926 5.825378 4.845642 2.128205 43 H 2.452851 6.813744 11.103343 6.151755 6.680139 44 H 8.044376 6.183151 6.756130 4.635478 3.129852 45 H 4.440704 8.713800 12.665937 7.041148 8.076665 46 H 4.896770 7.383309 10.108334 3.878888 5.884716 47 H 6.781882 10.856893 14.516531 8.491940 9.724612 48 H 7.107953 9.841419 12.363966 6.144562 8.018092 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690374 12.759184 0.000000 10 C 3.201984 2.981199 4.423805 10.330245 0.000000 11 C 2.490947 4.471818 5.864108 10.044601 1.558469 12 C 3.546743 2.429837 3.603241 10.345005 1.548969 13 C 4.651251 3.361881 4.202523 11.777018 1.536031 14 C 3.033966 5.406778 6.925941 10.125862 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546650 16 C 5.508873 4.202344 4.384146 12.882468 2.574553 17 C 5.474630 3.648181 4.514176 12.164910 2.548105 18 C 1.379164 6.025082 7.798709 6.864970 4.409804 19 C 6.841743 5.097171 4.855250 14.181158 3.864371 20 C 6.814172 4.637999 4.972140 13.521396 3.842375 21 C 6.045346 2.199915 1.323249 12.291771 3.533651 22 C 2.313953 6.501254 7.981569 7.766925 4.790919 23 C 7.380048 5.253954 5.111441 14.447258 4.328620 24 C 2.457777 6.734985 8.664380 5.389479 5.513611 25 C 6.438975 1.321936 1.355270 11.794957 4.084959 26 C 3.735787 7.970166 9.815301 4.831764 6.816744 27 C 2.840067 6.456613 8.560112 4.832805 5.542932 28 C 4.873356 8.815528 10.740563 3.509202 7.909231 29 C 4.222727 7.469102 9.602441 3.510193 6.836699 30 C 5.068972 8.593158 10.644485 2.595228 7.918903 31 C 6.470233 9.723418 11.790403 1.159907 9.240180 32 H 3.327751 4.961734 5.978090 10.939365 2.141034 33 H 2.958293 2.719632 4.199309 9.358085 2.164170 34 H 3.984479 3.304806 3.917192 10.987700 2.197616 35 H 2.806594 5.333234 7.109627 9.343501 2.828949 36 H 4.067804 5.511705 6.830687 11.088608 2.770944 37 H 3.275214 6.411635 7.883534 10.193965 3.500334 38 H 3.767299 1.994492 4.084704 9.645653 1.934833 39 H 5.244922 3.546445 4.833611 11.460806 2.712247 40 H 7.577528 5.918590 5.380260 15.024177 4.726070 41 H 7.553716 5.223283 5.576266 13.927971 4.711129 42 H 6.370301 3.227705 2.152409 12.887439 3.924277 43 H 3.356420 7.349209 8.728593 7.731819 5.807144 44 H 7.161169 2.101089 2.150113 11.994357 4.924053 45 H 4.090994 8.427730 10.126025 5.633784 7.124796 46 H 2.470223 5.641786 7.812022 5.650901 4.739333 47 H 5.836340 9.796683 11.662135 3.491276 8.897575 48 H 4.855123 7.553090 9.741024 3.492709 7.149239 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843076 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911126 18 C 3.672512 4.406962 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865585 5.831361 20 C 4.742548 4.799644 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455771 6.032742 5.411966 22 C 3.915522 4.547900 6.180640 4.770632 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517360 7.019196 5.351660 3.585572 25 C 5.612378 3.474717 4.082215 6.531043 6.171329 26 C 6.159806 6.697120 8.324842 6.588085 4.722601 27 C 5.223605 5.702506 7.005808 5.439305 4.124995 28 C 7.353195 7.809776 9.421980 7.673057 5.972285 29 C 6.584910 6.972260 8.273931 6.707058 5.509740 30 C 7.536858 7.930494 9.400817 7.725782 6.302171 31 C 8.917549 9.253809 10.702382 9.039732 7.719360 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068254 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778764 3.754288 39 H 3.750653 3.881730 2.129997 3.627296 4.936290 40 H 5.162450 5.067567 3.424270 5.647791 6.474506 41 H 5.623020 5.708152 3.422477 5.388865 7.022415 42 H 4.986646 2.864443 3.751618 6.271706 5.565987 43 H 4.950511 5.418661 7.180140 5.814025 3.496090 44 H 6.467816 4.457815 4.880294 7.254506 7.021404 45 H 6.338988 6.915976 8.606231 6.862056 4.846492 46 H 4.579271 5.054855 6.143978 4.723244 3.723813 47 H 8.289085 8.736009 10.413642 8.629520 6.866354 48 H 7.051658 7.371464 8.509380 7.060973 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150156 6.834367 4.228056 4.783242 22 C 6.653983 7.279242 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768206 1.475717 9.252275 9.141088 25 C 4.679799 4.176696 7.309264 5.291812 4.839187 26 C 9.122447 9.132792 2.510165 10.487817 10.500070 27 C 8.070580 7.526655 2.483628 9.377305 8.904957 28 C 10.311120 10.121037 3.780564 11.669255 11.501256 29 C 9.388989 8.691893 3.763270 10.677541 10.058604 30 C 10.432040 9.925714 4.269778 11.757011 11.303140 31 C 11.779577 11.144974 5.705075 13.089560 12.511971 32 H 2.752654 3.847534 4.310249 3.981529 4.817568 33 H 4.137885 4.472833 3.614604 5.461303 5.724954 34 H 2.924117 4.162142 4.691560 4.203938 5.160135 35 H 4.569074 3.833386 4.108218 5.591185 4.990707 36 H 3.382822 3.002415 5.356051 4.169243 3.852651 37 H 4.562529 4.628513 4.322241 5.530365 5.582845 38 H 3.997690 2.875658 4.910852 5.046242 4.189727 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408183 4.635781 7.084792 4.055947 5.149453 43 H 7.571037 8.316339 2.212137 8.915889 9.573272 44 H 5.564333 4.715875 8.036225 6.059582 5.269556 45 H 9.261014 9.534276 2.740454 10.626895 10.874320 46 H 7.292845 6.555291 2.672250 8.557464 7.925290 47 H 11.250938 11.156315 4.655166 12.616703 12.534241 48 H 9.713952 8.762345 4.630497 10.948700 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794004 8.842631 0.000000 24 C 7.836938 2.538235 9.782026 0.000000 25 C 2.090758 7.714248 5.337648 8.011823 0.000000 26 C 8.962216 3.032470 11.089391 1.400410 9.214456 27 C 7.904833 3.763394 9.719282 1.400180 7.717790 28 C 9.991599 4.412565 12.187474 2.421603 10.032164 29 C 9.051637 4.946520 10.949368 2.421763 8.671754 30 C 10.032936 5.208665 12.125537 2.794252 9.787108 31 C 11.264368 6.620028 13.397119 4.229573 10.866908 32 H 4.832399 4.221650 4.844491 5.693783 5.970314 33 H 3.239831 3.839523 6.111256 4.610127 3.884121 34 H 2.644985 4.512836 5.148845 5.949099 4.135965 35 H 6.342229 4.879197 5.738596 4.915895 6.512686 36 H 6.020581 5.792046 4.340016 6.411936 6.495224 37 H 6.910548 4.657974 5.956820 5.393541 7.551830 38 H 3.706198 5.655069 5.089513 5.584820 3.186871 39 H 4.601349 7.259729 3.369525 7.387657 4.190745 40 H 4.716431 8.514386 2.161245 9.971981 6.020263 41 H 5.589520 9.419017 2.144021 9.810779 5.315664 42 H 1.080335 6.930125 4.875695 8.206702 3.150129 43 H 7.622420 1.079864 9.812704 2.942943 8.518557 44 H 3.134926 8.552261 5.900715 8.602979 1.080376 45 H 9.178658 2.745578 11.343458 2.162023 9.655677 46 H 7.215314 4.024586 8.804387 2.146265 6.909397 47 H 10.891881 5.076196 13.183341 3.404404 10.994684 48 H 9.318857 5.884795 11.090363 3.404816 8.700837 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526062 8.390385 33 H 5.750894 4.818772 6.824256 6.056691 6.956167 34 H 7.015406 6.353410 8.221957 7.663024 8.508043 35 H 6.210139 4.757936 7.160887 5.938372 7.045197 36 H 7.669187 6.419492 8.737465 7.657856 8.733877 37 H 6.493492 5.652933 7.607479 6.899578 7.785967 38 H 6.944182 5.172104 7.784650 6.247512 7.483235 39 H 8.780655 6.968222 9.661185 8.040834 9.333630 40 H 11.149557 10.204540 12.379715 11.532010 12.556112 41 H 11.192496 9.447381 12.120999 10.522471 11.817602 42 H 9.263697 8.440804 10.375436 9.645379 10.549609 43 H 2.930444 4.299413 4.259048 5.300297 5.283870 44 H 9.809230 8.158502 10.519596 8.993243 10.147687 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270198 3.313882 0.000000 34 H 9.872146 2.594750 1.778499 0.000000 35 H 8.294532 3.058488 4.278972 4.728824 0.000000 36 H 10.021385 2.493458 4.742651 4.532192 1.775994 37 H 9.104895 2.475120 4.897099 4.856678 1.774472 38 H 8.649774 4.034890 2.569638 3.478566 3.478436 39 H 10.483966 4.302099 4.508540 4.618772 3.515519 40 H 13.915350 4.512835 6.141362 4.679015 6.467926 41 H 12.962924 5.792884 6.572441 6.160345 5.545472 42 H 11.829382 4.755467 3.633465 2.541230 6.740820 43 H 6.623976 5.157245 4.670325 5.287184 5.937305 44 H 11.132194 6.907458 4.774197 5.187606 7.119975 45 H 4.583851 6.829563 6.007277 7.069175 6.643103 46 H 4.598123 5.586618 4.273140 5.818263 3.954990 47 H 2.675286 8.948473 7.739540 9.080435 8.161409 48 H 2.675750 8.057728 6.506966 8.166091 6.183200 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143446 4.684445 2.397745 0.000000 40 H 4.979157 6.186093 6.023260 4.948233 0.000000 41 H 4.515214 6.282280 4.737419 2.494678 4.297680 42 H 6.246853 7.042605 4.523128 5.258054 4.312496 43 H 6.830867 5.624811 6.643516 8.317697 9.353748 44 H 7.182726 8.308134 3.710952 4.566097 6.818798 45 H 7.950122 6.656917 7.497094 9.292695 11.200918 46 H 5.626329 5.096696 4.213147 5.940950 9.436964 47 H 9.706072 8.494137 8.831161 10.722208 13.289954 48 H 7.927359 7.346585 6.302304 8.005917 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046262 0.000000 43 H 10.462229 7.600856 0.000000 44 H 5.546840 4.165933 9.359540 0.000000 45 H 11.636225 9.358131 2.296367 10.332113 0.000000 46 H 8.423867 7.820474 4.765314 7.320233 4.294493 47 H 13.174208 11.229156 4.716387 11.492255 2.455403 48 H 10.457917 10.006293 6.316234 8.899077 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695048519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273767809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000376 -0.000003150 -0.000002085 2 9 0.000000324 -0.000002120 -0.000000389 3 9 -0.000000316 0.000001750 0.000000274 4 8 -0.000000258 0.000001501 0.000000525 5 7 0.000000123 -0.000000768 0.000002888 6 7 -0.000000216 -0.000000463 -0.000001285 7 7 0.000000108 0.000000624 0.000003916 8 7 0.000000058 -0.000000743 0.000005043 9 7 -0.000000377 0.000001728 -0.000000351 10 6 -0.000000010 0.000000135 0.000000196 11 6 0.000000096 -0.000000362 -0.000001506 12 6 0.000000228 -0.000001182 0.000001317 13 6 -0.000000065 0.000000591 0.000000184 14 6 -0.000000209 0.000001059 -0.000002784 15 6 0.000000394 -0.000001002 -0.000001880 16 6 0.000000088 -0.000000530 -0.000000122 17 6 -0.000000381 0.000002195 0.000000449 18 6 0.000000084 -0.000001349 -0.000001806 19 6 -0.000000022 -0.000000226 -0.000000117 20 6 -0.000000441 0.000002586 0.000000544 21 6 0.000000297 -0.000001697 0.000003700 22 6 0.000000478 -0.000002928 -0.000001772 23 6 -0.000000106 0.000001391 0.000000325 24 6 0.000000156 -0.000000679 -0.000001315 25 6 0.000000103 0.000000534 0.000004961 26 6 0.000000296 -0.000001536 -0.000001712 27 6 -0.000000166 0.000000846 -0.000000734 28 6 0.000000108 -0.000000960 -0.000001439 29 6 -0.000000294 0.000001468 -0.000000458 30 6 -0.000000239 0.000000532 -0.000000763 31 6 0.000000046 0.000001387 -0.000000664 32 1 0.000000172 -0.000001263 -0.000002012 33 1 0.000000202 -0.000001347 0.000001470 34 1 0.000000382 -0.000002337 0.000000942 35 1 -0.000000366 0.000001963 -0.000002465 36 1 -0.000000304 0.000001567 -0.000002797 37 1 -0.000000167 0.000000641 -0.000004039 38 1 -0.000000212 0.000001655 0.000001719 39 1 -0.000000470 0.000003085 0.000000677 40 1 0.000000190 -0.000001124 -0.000000256 41 1 -0.000000592 0.000003807 0.000000772 42 1 0.000000424 -0.000002634 0.000003313 43 1 0.000000645 -0.000003939 -0.000002009 44 1 -0.000000130 0.000001492 0.000005919 45 1 0.000000396 -0.000002745 -0.000002280 46 1 -0.000000251 0.000001503 -0.000000349 47 1 0.000000238 -0.000001617 -0.000001827 48 1 -0.000000420 0.000002662 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001628 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 0.000000100 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= 4.09D-12 DEPred=-5.78D-12 R=-7.09D-01 Trust test=-7.09D-01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00206 0.00252 0.00299 0.00512 0.00706 Eigenvalues --- 0.00803 0.00959 0.01205 0.01483 0.01492 Eigenvalues --- 0.01720 0.01838 0.01962 0.02096 0.02105 Eigenvalues --- 0.02151 0.02165 0.02184 0.02196 0.02203 Eigenvalues --- 0.02210 0.02214 0.02219 0.02248 0.02257 Eigenvalues --- 0.02271 0.02281 0.02290 0.02329 0.02474 Eigenvalues --- 0.02514 0.02625 0.02781 0.03499 0.03880 Eigenvalues --- 0.04925 0.05175 0.05326 0.05561 0.05616 Eigenvalues --- 0.05687 0.05914 0.06508 0.06517 0.06906 Eigenvalues --- 0.07640 0.08268 0.08358 0.09311 0.12426 Eigenvalues --- 0.14257 0.15154 0.15429 0.15935 0.15967 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16077 0.16152 0.16335 0.17047 Eigenvalues --- 0.17407 0.19233 0.20166 0.21893 0.22028 Eigenvalues --- 0.22778 0.22818 0.23272 0.23840 0.23956 Eigenvalues --- 0.24190 0.24752 0.24813 0.24981 0.25223 Eigenvalues --- 0.25450 0.25820 0.25956 0.26574 0.27207 Eigenvalues --- 0.28316 0.28944 0.29624 0.30510 0.31781 Eigenvalues --- 0.32350 0.32949 0.33127 0.34512 0.34547 Eigenvalues --- 0.34576 0.34674 0.34870 0.34900 0.35119 Eigenvalues --- 0.35465 0.35487 0.35556 0.35609 0.35646 Eigenvalues --- 0.35709 0.35749 0.36007 0.36078 0.36194 Eigenvalues --- 0.36429 0.40249 0.41624 0.42022 0.42643 Eigenvalues --- 0.42981 0.43496 0.44162 0.45762 0.46202 Eigenvalues --- 0.46689 0.46873 0.47366 0.47740 0.47813 Eigenvalues --- 0.48142 0.49168 0.49706 0.49834 0.51871 Eigenvalues --- 0.52498 0.53563 0.54906 0.56347 0.61074 Eigenvalues --- 0.64979 0.65187 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.47045217D-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: 0.41215 0.58785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 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 0.000019 0.000004 NO Predicted change in Energy=-2.335437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705521 2.595695 2 9 0 -3.549868 -0.990130 1.769167 3 9 0 -6.992498 -0.954790 -1.395909 4 8 0 -0.814891 0.233607 -1.268199 5 7 0 -2.115223 2.018411 0.699901 6 7 0 1.554681 -1.054357 0.250367 7 7 0 -1.846373 2.725123 -0.422546 8 7 0 -3.654827 3.571687 0.625239 9 7 0 8.629484 0.996592 -1.668692 10 6 0 -1.513364 -0.223573 -0.136416 11 6 0 -0.879280 -1.582870 0.286757 12 6 0 -1.363356 0.816531 1.001560 13 6 0 -2.998598 -0.432829 -0.467602 14 6 0 -0.818253 -2.562409 -0.889762 15 6 0 0.488380 -1.411229 0.896986 16 6 0 -3.943183 -0.800833 0.488943 17 6 0 -3.470796 -0.251720 -1.767522 18 6 0 2.657453 -0.985963 1.075781 19 6 0 -5.286569 -0.982326 0.210832 20 6 0 -4.810211 -0.423499 -2.099748 21 6 0 -3.199293 2.529226 1.301072 22 6 0 2.415498 -1.303178 2.383783 23 6 0 -5.696052 -0.785867 -1.098652 24 6 0 3.952194 -0.574302 0.499655 25 6 0 -2.796613 3.644121 -0.421173 26 6 0 5.150551 -0.725535 1.208327 27 6 0 3.987687 -0.017230 -0.784446 28 6 0 6.355419 -0.321186 0.656515 29 6 0 5.187290 0.388610 -1.347580 30 6 0 6.376830 0.239171 -0.626065 31 6 0 7.622638 0.657822 -1.202989 32 1 0 -1.531811 -1.999876 1.058754 33 1 0 -0.308653 1.079699 1.102044 34 1 0 -1.729320 0.428595 1.951061 35 1 0 -0.158119 -2.178136 -1.668066 36 1 0 -1.813814 -2.713998 -1.313552 37 1 0 -0.436525 -3.528277 -0.550767 38 1 0 -1.009716 1.181077 -1.368030 39 1 0 -2.757243 0.025042 -2.533756 40 1 0 -5.983815 -1.264686 0.989148 41 1 0 -5.164361 -0.280493 -3.113280 42 1 0 -3.607958 2.119672 2.213422 43 1 0 3.100210 -1.310072 3.218786 44 1 0 -2.865134 4.390454 -1.199314 45 1 0 5.151567 -1.173656 2.195715 46 1 0 3.060951 0.095264 -1.334417 47 1 0 7.278869 -0.442997 1.210965 48 1 0 5.206602 0.821648 -2.341219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447314 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601452 4.266524 6.292171 0.000000 5 N 5.072910 3.500408 6.084419 2.958008 0.000000 6 N 2.560174 5.326096 8.704849 3.095120 4.807513 7 N 5.961445 4.637737 6.400921 2.826082 1.353370 8 N 7.157599 4.704228 5.976125 4.774215 2.188291 9 N 9.348759 12.810252 15.745749 9.483605 11.050026 10 C 3.851412 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371599 2.391991 3.829813 12 C 3.662641 2.938381 6.369668 2.406745 1.449420 13 C 5.013799 2.370152 4.133453 2.419435 2.855169 14 C 3.921319 4.123553 6.400150 2.821512 5.019270 15 C 1.745436 4.152767 7.837681 3.015299 4.310456 16 C 5.233191 1.352592 3.588132 3.734143 3.366612 17 C 6.249750 3.613817 3.610372 2.745668 3.616525 18 C 2.534640 6.245931 9.961515 4.363344 5.652079 19 C 6.540931 2.333366 2.343623 4.864352 4.393295 20 C 7.397923 4.108289 2.353728 4.133502 4.589545 21 C 5.940801 3.567615 5.813818 4.190035 1.340725 22 C 1.715843 6.005110 10.144843 5.112152 5.864798 23 C 7.495839 3.587787 1.340772 4.989369 4.890920 24 C 3.982047 7.620074 11.114145 5.148119 6.601198 25 C 7.097664 5.180855 6.301233 4.034387 2.089026 26 C 4.706722 8.722491 12.421282 6.529904 7.783265 27 C 4.968614 8.017619 11.037090 4.833394 6.602472 28 C 6.080643 9.990005 13.519644 7.444842 8.787911 29 C 6.287030 9.378324 12.253745 6.004707 7.757263 30 C 6.760104 10.285313 13.444595 7.220334 8.777178 31 C 8.191296 11.677943 14.705099 8.448439 10.014896 32 H 2.775943 2.365762 6.077555 3.304108 4.076246 33 H 3.336558 3.903168 7.419751 2.567140 2.075234 34 H 3.342416 2.315225 6.388819 3.352288 2.059572 35 H 4.387233 4.972916 6.948336 2.531352 5.200820 36 H 4.788419 3.935577 5.469951 3.112600 5.151751 37 H 3.828414 4.638663 7.093510 3.848330 5.928571 38 H 5.213351 4.583505 6.352667 0.972432 2.489903 39 H 6.456331 4.491545 4.493567 2.327630 3.852564 40 H 6.947517 2.570585 2.608059 5.835946 5.082164 41 H 8.350636 5.191191 2.597330 4.752526 5.396532 42 H 5.819460 3.141911 5.825349 4.845632 2.128204 43 H 2.452852 6.813759 11.103350 6.151748 6.680144 44 H 8.044372 6.183157 6.756139 4.635475 3.129852 45 H 4.440705 8.713817 12.665938 7.041145 8.076695 46 H 4.896768 7.383309 10.108324 3.878876 5.884703 47 H 6.781883 10.856910 14.516530 8.491938 9.724643 48 H 7.107952 9.841422 12.363954 6.144554 8.018090 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977090 2.255001 0.000000 9 N 7.611966 10.690382 12.759214 0.000000 10 C 3.201984 2.981203 4.423797 10.330249 0.000000 11 C 2.490947 4.471820 5.864101 10.044600 1.558469 12 C 3.546751 2.429836 3.603241 10.345023 1.548969 13 C 4.651249 3.361891 4.202509 11.777018 1.536031 14 C 3.033963 5.406784 6.925930 10.125856 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508874 4.202355 4.384137 12.882472 2.574553 17 C 5.474625 3.648192 4.514157 12.164901 2.548105 18 C 1.379164 6.025080 7.798721 6.864969 4.409805 19 C 6.841743 5.097185 4.855239 14.181158 3.864371 20 C 6.814167 4.638013 4.972120 13.521385 3.842375 21 C 6.045354 2.199915 1.323249 12.291803 3.533642 22 C 2.313954 6.501249 7.981581 7.766925 4.790919 23 C 7.380045 5.253969 5.111425 14.447252 4.328620 24 C 2.457777 6.734986 8.664397 5.389478 5.513613 25 C 6.438976 1.321936 1.355270 11.794974 4.084956 26 C 3.735786 7.970178 9.815335 4.831763 6.816749 27 C 2.840069 6.456603 8.560115 4.832805 5.542931 28 C 4.873355 8.815541 10.740599 3.509202 7.909236 29 C 4.222728 7.469095 9.602449 3.510193 6.836698 30 C 5.068972 8.593163 10.644509 2.595228 7.918905 31 C 6.470232 9.723425 11.790431 1.159907 9.240182 32 H 3.327751 4.961735 5.978081 10.939365 2.141033 33 H 2.958304 2.719628 4.199313 9.358108 2.164170 34 H 3.984490 3.304807 3.917194 10.987722 2.197616 35 H 2.806590 5.333241 7.109618 9.343493 2.828950 36 H 4.067802 5.511714 6.830672 11.088601 2.770945 37 H 3.275210 6.411640 7.883524 10.193955 3.500334 38 H 3.767294 1.994496 4.084697 9.645652 1.934833 39 H 5.244914 3.546453 4.833591 11.460794 2.712247 40 H 7.577529 5.918605 5.380252 15.024180 4.726070 41 H 7.553708 5.223296 5.576245 13.927955 4.711129 42 H 6.370312 3.227705 2.152409 12.887478 3.924265 43 H 3.356420 7.349202 8.728607 7.731818 5.807144 44 H 7.161167 2.101088 2.150114 11.994368 4.924052 45 H 4.090991 8.427748 10.126068 5.633784 7.124802 46 H 2.470227 5.641763 7.812006 5.650902 4.739327 47 H 5.836338 9.796703 11.662182 3.491275 8.897581 48 H 4.855125 7.553077 9.741022 3.492710 7.149236 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507426 2.898754 3.870191 2.494989 0.000000 16 C 3.168590 3.087742 1.393788 3.843067 4.491974 17 C 3.564825 3.640093 1.394835 3.625704 4.911124 18 C 3.672512 4.406972 5.888880 4.292910 2.217588 19 C 4.448664 4.387794 2.448884 4.865574 5.831363 20 C 4.742548 4.799645 2.438428 4.687721 6.166935 21 C 4.829143 2.528576 3.455756 6.032731 5.411968 22 C 3.915522 4.547905 6.180642 4.770630 2.436396 23 C 5.075023 5.074527 2.792690 5.195446 6.528464 24 C 4.940211 5.517372 7.019196 5.351655 3.585572 25 C 5.612375 3.474717 4.082214 6.531040 6.171328 26 C 6.159804 6.697141 8.324845 6.588073 4.722600 27 C 5.223607 5.702511 7.005804 5.439309 4.124996 28 C 7.353193 7.809798 9.421981 7.673045 5.972283 29 C 6.584911 6.972268 8.273927 6.707060 5.509741 30 C 7.536857 7.930510 9.400816 7.725775 6.302170 31 C 8.917548 9.253826 10.702381 9.039725 7.719359 32 H 1.093467 2.822020 2.633792 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182336 2.623363 34 H 2.745627 1.089025 2.864096 4.224503 3.068260 35 H 2.166967 4.188976 3.543378 1.090504 2.754196 36 H 2.171127 4.245855 2.706119 1.092574 3.447286 37 H 2.163814 4.705963 4.019072 1.092491 2.726413 38 H 3.224087 2.423409 2.714980 3.778768 3.754283 39 H 3.750655 3.881730 2.129998 3.627298 4.936287 40 H 5.162448 5.067570 3.424270 5.647780 6.474510 41 H 5.623020 5.708153 3.422477 5.388861 7.022413 42 H 4.986636 2.864442 3.751595 6.271689 5.565991 43 H 4.950511 5.418667 7.180144 5.814023 3.496090 44 H 6.467814 4.457815 4.880294 7.254506 7.021401 45 H 6.338983 6.916001 8.606235 6.862038 4.846489 46 H 4.579275 5.054849 6.143971 4.723258 3.723815 47 H 8.289081 8.736035 10.413646 8.629504 6.866353 48 H 7.051661 7.371467 8.509374 7.060980 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795508 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507452 4.150138 6.834382 4.228042 4.783223 22 C 6.653991 7.279242 1.367493 8.009151 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898634 7.768200 1.475717 9.252278 9.141082 25 C 4.679802 4.176692 7.309267 5.291816 4.839186 26 C 9.122455 9.132787 2.510165 10.487822 10.500065 27 C 8.070579 7.526645 2.483628 9.377303 8.904947 28 C 10.311127 10.121032 3.780564 11.669260 11.501250 29 C 9.388989 8.691882 3.763269 10.677538 10.058593 30 C 10.432043 9.925706 4.269777 11.757012 11.303131 31 C 11.779581 11.144965 5.705075 13.089561 12.511961 32 H 2.752654 3.847538 4.310249 3.981530 4.817573 33 H 4.137886 4.472834 3.614614 5.461305 5.724955 34 H 2.924119 4.162142 4.691574 4.203941 5.160137 35 H 4.569065 3.833379 4.108213 5.591173 4.990697 36 H 3.382809 3.002414 5.356048 4.169227 3.852646 37 H 4.562521 4.628512 4.322236 5.530355 5.582841 38 H 3.997692 2.875660 4.910846 5.046245 4.189730 39 H 3.350407 1.082991 6.585577 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409724 41 H 3.839015 2.163343 8.900938 3.399592 1.083106 42 H 3.408160 4.635756 7.084813 4.055921 5.149424 43 H 7.571047 8.316339 2.212137 8.915900 9.573274 44 H 5.564338 4.715875 8.036224 6.059589 5.269559 45 H 9.261023 9.534273 2.740454 10.626902 10.874317 46 H 7.292840 6.555280 2.672249 8.557457 7.925278 47 H 11.250947 11.156311 4.655166 12.616710 12.534235 48 H 9.713950 8.762333 4.630497 10.948694 10.096793 21 22 23 24 25 21 C 0.000000 22 C 6.883710 0.000000 23 C 4.793988 8.842636 0.000000 24 C 7.836959 2.538235 9.782024 0.000000 25 C 2.090758 7.714250 5.337650 8.011830 0.000000 26 C 8.962252 3.032471 11.089391 1.400410 9.214476 27 C 7.904840 3.763392 9.719276 1.400180 7.717784 28 C 9.991637 4.412567 12.187473 2.421603 10.032186 29 C 9.051649 4.946518 10.949360 2.421763 8.671752 30 C 10.032962 5.208664 12.125532 2.794252 9.787120 31 C 11.264398 6.620027 13.397113 4.229572 10.866923 32 H 4.832388 4.221652 4.844494 5.693784 5.970310 33 H 3.239836 3.839526 6.111258 4.610142 3.884121 34 H 2.644987 4.512849 5.148847 5.949116 4.135965 35 H 6.342221 4.879194 5.738584 4.915889 6.512684 36 H 6.020565 5.792045 4.340005 6.411932 6.495222 37 H 6.910538 4.657970 5.956813 5.393535 7.551828 38 H 3.706192 5.655061 5.089517 5.584815 3.186867 39 H 4.601331 7.259725 3.369525 7.387648 4.190738 40 H 4.716421 8.514397 2.161245 9.971986 6.020269 41 H 5.589501 9.419016 2.144021 9.810770 5.315662 42 H 1.080335 6.930148 4.875666 8.206729 3.150129 43 H 7.622439 1.079864 9.812710 2.942942 8.518559 44 H 3.134926 8.552258 5.900723 8.602980 1.080376 45 H 9.178702 2.745582 11.343460 2.162023 9.655705 46 H 7.215304 4.024582 8.804378 2.146265 6.909374 47 H 10.891928 5.076198 13.183340 3.404404 10.994714 48 H 9.318860 5.884793 11.090353 3.404816 8.700826 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804431 6.147612 8.073921 7.526063 8.390385 33 H 5.750919 4.818780 6.824282 6.056702 6.956187 34 H 7.015432 6.353418 8.221984 7.663035 8.508062 35 H 6.210126 4.757941 7.160874 5.938374 7.045190 36 H 7.669175 6.419496 8.737453 7.657858 8.733871 37 H 6.493474 5.652938 7.607462 6.899581 7.785959 38 H 6.944183 5.172093 7.784651 6.247503 7.483232 39 H 8.780647 6.968210 9.661175 8.040820 9.333618 40 H 11.149566 10.204540 12.379723 11.532010 12.556116 41 H 11.192487 9.447368 12.120988 10.522455 11.817588 42 H 9.263741 8.440817 10.375482 9.645397 10.549643 43 H 2.930448 4.299409 4.259051 5.300293 5.283868 44 H 9.809245 8.158490 10.519613 8.993235 10.147693 45 H 1.084319 3.401955 2.131925 3.872582 3.385231 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270220 3.313876 0.000000 34 H 9.872167 2.594744 1.778499 0.000000 35 H 8.294524 3.058488 4.278979 4.728826 0.000000 36 H 10.021378 2.493457 4.742653 4.532188 1.775994 37 H 9.104885 2.475120 4.897100 4.856676 1.774472 38 H 8.649773 4.034889 2.569637 3.478566 3.478441 39 H 10.483953 4.302104 4.508540 4.618773 3.515516 40 H 13.915353 4.512836 6.141364 4.679018 6.467913 41 H 12.962908 5.792889 6.572441 6.160346 5.545462 42 H 11.829419 4.755452 3.633472 2.541231 6.740807 43 H 6.623975 5.157247 4.670326 5.287197 5.937302 44 H 11.132203 6.907456 4.774196 5.187606 7.119974 45 H 4.583851 6.829559 6.007306 7.069206 6.643083 46 H 4.598123 5.586622 4.273135 5.818261 3.955007 47 H 2.675285 8.948471 7.739571 9.080467 8.161392 48 H 2.675750 8.057731 6.506972 8.166098 6.183208 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143453 4.684448 2.397746 0.000000 40 H 4.979140 6.186081 6.023264 4.948233 0.000000 41 H 4.515211 6.282277 4.737421 2.494678 4.297680 42 H 6.246828 7.042589 4.523120 5.258031 4.312473 43 H 6.830866 5.624807 6.643508 8.317693 9.353762 44 H 7.182727 8.308133 3.710949 4.566093 6.818808 45 H 7.950104 6.656890 7.497097 9.292688 11.200930 46 H 5.626342 5.096715 4.213128 5.940936 9.436959 47 H 9.706056 8.494114 8.831165 10.722198 13.289965 48 H 7.927366 7.346594 6.302292 8.005902 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046233 0.000000 43 H 10.462229 7.600883 0.000000 44 H 5.546842 4.165933 9.359537 0.000000 45 H 11.636217 9.358184 2.296377 10.332137 0.000000 46 H 8.423853 7.820469 4.765308 7.320205 4.294493 47 H 13.174197 11.229212 4.716392 11.492280 2.455404 48 H 10.457899 10.006302 6.316230 8.899059 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694562700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273281659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3472. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3472. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000449 -0.000003072 -0.000002129 2 9 0.000000290 -0.000002084 -0.000000353 3 9 -0.000000426 0.000001777 0.000000260 4 8 -0.000000298 0.000001606 0.000000505 5 7 -0.000000193 -0.000000769 0.000002910 6 7 0.000000379 -0.000000338 -0.000001392 7 7 -0.000000005 0.000000406 0.000003431 8 7 0.000000413 -0.000000857 0.000005013 9 7 -0.000000433 0.000001789 -0.000000314 10 6 -0.000000052 0.000000090 0.000000153 11 6 -0.000000031 -0.000000275 -0.000001773 12 6 0.000000278 -0.000001235 0.000001183 13 6 -0.000000229 0.000000602 0.000000104 14 6 -0.000000256 0.000001013 -0.000002850 15 6 -0.000000108 -0.000001258 -0.000001446 16 6 0.000000407 -0.000000486 -0.000000030 17 6 -0.000000279 0.000002221 0.000000522 18 6 0.000000458 -0.000001215 -0.000001209 19 6 -0.000000214 -0.000000181 -0.000000175 20 6 -0.000000333 0.000002566 0.000000467 21 6 0.000000403 -0.000001465 0.000003837 22 6 0.000000523 -0.000002990 -0.000002232 23 6 -0.000000080 0.000001379 0.000000393 24 6 -0.000000000 -0.000000799 -0.000001395 25 6 -0.000000000 0.000000556 0.000005248 26 6 0.000000043 -0.000001490 -0.000001924 27 6 -0.000000141 0.000000782 -0.000000539 28 6 -0.000000036 -0.000000942 -0.000001508 29 6 -0.000000233 0.000001385 -0.000000306 30 6 -0.000000079 0.000000659 -0.000000904 31 6 -0.000000006 0.000001299 -0.000000626 32 1 0.000000205 -0.000001350 -0.000001904 33 1 0.000000314 -0.000001296 0.000001485 34 1 0.000000310 -0.000002338 0.000000974 35 1 -0.000000359 0.000001981 -0.000002437 36 1 -0.000000319 0.000001564 -0.000002798 37 1 -0.000000137 0.000000616 -0.000004054 38 1 -0.000000168 0.000001637 0.000001742 39 1 -0.000000490 0.000003036 0.000000679 40 1 0.000000214 -0.000001105 -0.000000223 41 1 -0.000000607 0.000003798 0.000000784 42 1 0.000000387 -0.000002555 0.000003355 43 1 0.000000553 -0.000003933 -0.000002150 44 1 -0.000000163 0.000001431 0.000005936 45 1 0.000000414 -0.000002755 -0.000002193 46 1 -0.000000223 0.000001499 -0.000000395 47 1 0.000000268 -0.000001589 -0.000001783 48 1 -0.000000412 0.000002688 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000075 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= -6.50D-11 DEPred=-2.34D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00308 0.00369 0.00444 0.00608 Eigenvalues --- 0.00790 0.00970 0.01171 0.01483 0.01508 Eigenvalues --- 0.01739 0.01861 0.01955 0.02095 0.02103 Eigenvalues --- 0.02151 0.02165 0.02184 0.02197 0.02206 Eigenvalues --- 0.02213 0.02214 0.02221 0.02248 0.02257 Eigenvalues --- 0.02265 0.02278 0.02288 0.02331 0.02465 Eigenvalues --- 0.02512 0.02650 0.02788 0.03493 0.03910 Eigenvalues --- 0.04939 0.05154 0.05313 0.05547 0.05616 Eigenvalues --- 0.05687 0.05911 0.06492 0.06504 0.06814 Eigenvalues --- 0.07684 0.08275 0.08367 0.09313 0.12364 Eigenvalues --- 0.14661 0.15225 0.15585 0.15927 0.15967 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16029 0.16072 0.16152 0.16338 0.17064 Eigenvalues --- 0.17512 0.19416 0.19850 0.21991 0.22169 Eigenvalues --- 0.22775 0.23082 0.23362 0.23957 0.24011 Eigenvalues --- 0.24214 0.24799 0.24879 0.24990 0.25194 Eigenvalues --- 0.25416 0.25824 0.25903 0.26597 0.27235 Eigenvalues --- 0.28429 0.28877 0.29645 0.30584 0.31827 Eigenvalues --- 0.32434 0.32716 0.33289 0.34514 0.34543 Eigenvalues --- 0.34595 0.34685 0.34835 0.34866 0.35115 Eigenvalues --- 0.35467 0.35488 0.35564 0.35608 0.35663 Eigenvalues --- 0.35722 0.35743 0.36012 0.36060 0.36222 Eigenvalues --- 0.36309 0.40197 0.41618 0.42026 0.42667 Eigenvalues --- 0.43085 0.43491 0.44529 0.45907 0.46514 Eigenvalues --- 0.46768 0.46857 0.47351 0.47773 0.47866 Eigenvalues --- 0.48122 0.49318 0.49838 0.50110 0.51884 Eigenvalues --- 0.52520 0.53628 0.54913 0.56412 0.60979 Eigenvalues --- 0.64575 0.64879 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.28468399D-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= 1.72556406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 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0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.600504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761001 -1.705524 2.595681 2 9 0 -3.549862 -0.990157 1.769159 3 9 0 -6.992506 -0.954773 -1.395901 4 8 0 -0.814898 0.233616 -1.268206 5 7 0 -2.115228 2.018401 0.699912 6 7 0 1.554684 -1.054362 0.250358 7 7 0 -1.846388 2.725117 -0.422535 8 7 0 -3.654813 3.571697 0.625288 9 7 0 8.629491 0.996581 -1.668689 10 6 0 -1.513366 -0.223575 -0.136424 11 6 0 -0.879278 -1.582874 0.286736 12 6 0 -1.363358 0.816520 1.001559 13 6 0 -2.998601 -0.432829 -0.467606 14 6 0 -0.818246 -2.562401 -0.889794 15 6 0 0.488380 -1.411235 0.896970 16 6 0 -3.943182 -0.800844 0.488939 17 6 0 -3.470805 -0.251703 -1.767522 18 6 0 2.657452 -0.985964 1.075777 19 6 0 -5.286569 -0.982332 0.210832 20 6 0 -4.810222 -0.423477 -2.099744 21 6 0 -3.199279 2.529226 1.301106 22 6 0 2.415491 -1.303179 2.383777 23 6 0 -5.696058 -0.785856 -1.098647 24 6 0 3.952195 -0.574304 0.499653 25 6 0 -2.796616 3.644127 -0.421138 26 6 0 5.150539 -0.725447 1.208368 27 6 0 3.987704 -0.017324 -0.784487 28 6 0 6.355408 -0.321101 0.656557 29 6 0 5.187309 0.388512 -1.347619 30 6 0 6.376836 0.239163 -0.626064 31 6 0 7.622645 0.657811 -1.202986 32 1 0 -1.531808 -1.999892 1.058728 33 1 0 -0.308656 1.079689 1.102046 34 1 0 -1.729322 0.428575 1.951057 35 1 0 -0.158112 -2.178117 -1.668092 36 1 0 -1.813806 -2.713988 -1.313586 37 1 0 -0.436516 -3.528272 -0.550808 38 1 0 -1.009723 1.181087 -1.368027 39 1 0 -2.757255 0.025068 -2.533755 40 1 0 -5.983811 -1.264702 0.989147 41 1 0 -5.164377 -0.280457 -3.113272 42 1 0 -3.607935 2.119673 2.213460 43 1 0 3.100198 -1.310076 3.218784 44 1 0 -2.865142 4.390467 -1.199273 45 1 0 5.151545 -1.173490 2.195790 46 1 0 3.060979 0.095103 -1.334489 47 1 0 7.278847 -0.442841 1.211041 48 1 0 5.206633 0.821478 -2.341289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601450 4.266525 6.292171 0.000000 5 N 5.072894 3.500413 6.084409 2.958007 0.000000 6 N 2.560172 5.326093 8.704858 3.095132 4.807518 7 N 5.961433 4.637738 6.400904 2.826077 1.353370 8 N 7.157578 4.704250 5.976147 4.774224 2.188291 9 N 9.348762 12.810253 15.745761 9.483617 11.050040 10 C 3.851405 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371604 2.391992 3.829814 12 C 3.662626 2.938383 6.369663 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123555 6.400164 2.821509 5.019270 15 C 1.745436 4.152760 7.837683 3.015304 4.310454 16 C 5.233178 1.352592 3.588133 3.734143 3.366611 17 C 6.249746 3.613818 3.610372 2.745668 3.616517 18 C 2.534641 6.245923 9.961519 4.363353 5.652076 19 C 6.540919 2.333366 2.343623 4.864353 4.393291 20 C 7.397918 4.108290 2.353728 4.133502 4.589535 21 C 5.940779 3.567638 5.813835 4.190044 1.340725 22 C 1.715844 6.005096 10.144839 5.112155 5.864786 23 C 7.495831 3.587786 1.340772 4.989369 4.890912 24 C 3.982048 7.620069 11.114152 5.148130 6.601201 25 C 7.097648 5.180866 6.301233 4.034392 2.089026 26 C 4.706722 8.722473 12.421286 6.529905 7.783226 27 C 4.968618 8.017632 11.037104 4.833419 6.602530 28 C 6.080643 9.989990 13.519650 7.444845 8.787880 29 C 6.287034 9.378336 12.253760 6.004731 7.757318 30 C 6.760107 10.285313 13.444607 7.220348 8.777190 31 C 8.191299 11.677944 14.705111 8.448452 10.014909 32 H 2.775942 2.365759 6.077557 3.304109 4.076249 33 H 3.336543 3.903168 7.419746 2.567142 2.075235 34 H 3.342399 2.315223 6.388810 3.352288 2.059571 35 H 4.387240 4.972918 6.948352 2.531350 5.200818 36 H 4.788424 3.935582 5.469968 3.112595 5.151751 37 H 3.828427 4.638664 7.093524 3.848329 5.928572 38 H 5.213345 4.583508 6.352666 0.972432 2.489901 39 H 6.456329 4.491545 4.493568 2.327629 3.852555 40 H 6.947501 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597329 4.752526 5.396520 42 H 5.819436 3.141945 5.825378 4.845644 2.128205 43 H 2.452851 6.813741 11.103343 6.151751 6.680131 44 H 8.044358 6.183166 6.756137 4.635479 3.129851 45 H 4.440703 8.713789 12.665941 7.041141 8.076622 46 H 4.896774 7.383336 10.108342 3.878918 5.884810 47 H 6.781881 10.856887 14.516534 8.491936 9.724589 48 H 7.107957 9.841444 12.363973 6.144585 8.018178 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977094 2.255001 0.000000 9 N 7.611965 10.690406 12.759220 0.000000 10 C 3.201990 2.981199 4.423809 10.330256 0.000000 11 C 2.490948 4.471818 5.864112 10.044599 1.558469 12 C 3.546755 2.429837 3.603241 10.345032 1.548969 13 C 4.651256 3.361882 4.202530 11.777026 1.536031 14 C 3.033962 5.406778 6.925947 10.125847 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508876 4.202348 4.384160 12.882477 2.574553 17 C 5.474636 3.648175 4.514176 12.164915 2.548105 18 C 1.379164 6.025084 7.798711 6.864971 4.409807 19 C 6.841747 5.097174 4.855264 14.181165 3.864371 20 C 6.814178 4.637994 4.972140 13.521400 3.842375 21 C 6.045357 2.199915 1.323248 12.291806 3.533654 22 C 2.313953 6.501244 7.981559 7.766929 4.790916 23 C 7.380053 5.253953 5.111448 14.447263 4.328620 24 C 2.457776 6.734997 8.664392 5.389479 5.513617 25 C 6.438984 1.321936 1.355270 11.794991 4.084962 26 C 3.735792 7.970145 9.815276 4.831764 6.816742 27 C 2.840060 6.456673 8.560175 4.832805 5.542951 28 C 4.873359 8.815517 10.740548 3.509203 7.909232 29 C 4.222722 7.469163 9.602507 3.510193 6.836717 30 C 5.068972 8.593184 10.644512 2.595228 7.918912 31 C 6.470232 9.723448 11.790436 1.159907 9.240190 32 H 3.327750 4.961735 5.978095 10.939363 2.141034 33 H 2.958307 2.719633 4.199306 9.358117 2.164170 34 H 3.984491 3.304806 3.917192 10.987730 2.197615 35 H 2.806589 5.333235 7.109632 9.343483 2.828949 36 H 4.067801 5.511706 6.830694 11.088593 2.770945 37 H 3.275206 6.411636 7.883540 10.193941 3.500335 38 H 3.767305 1.994490 4.084705 9.645667 1.934833 39 H 5.244928 3.546434 4.833605 11.460810 2.712246 40 H 7.577530 5.918596 5.380277 15.024184 4.726070 41 H 7.553722 5.223274 5.576262 13.927974 4.711129 42 H 6.370314 3.227705 2.152409 12.887476 3.924281 43 H 3.356420 7.349197 8.728579 7.731827 5.807140 44 H 7.161177 2.101088 2.150113 11.994391 4.924056 45 H 4.091003 8.427682 10.125967 5.633784 7.124788 46 H 2.470210 5.641887 7.812125 5.650901 4.739362 47 H 5.836345 9.796655 11.662099 3.491278 8.897570 48 H 4.855115 7.553182 9.741124 3.492708 7.149263 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898752 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843073 4.491971 17 C 3.564829 3.640088 1.394835 3.625714 4.911129 18 C 3.672513 4.406968 5.888882 4.292913 2.217590 19 C 4.448666 4.387791 2.448883 4.865584 5.831362 20 C 4.742552 4.799640 2.438428 4.687733 6.166940 21 C 4.829153 2.528577 3.455776 6.032746 5.411968 22 C 3.915522 4.547895 6.180638 4.770635 2.436396 23 C 5.075027 5.074521 2.792690 5.195458 6.528466 24 C 4.940211 5.517373 7.019201 5.351654 3.585573 25 C 5.612380 3.474718 4.082221 6.531047 6.171329 26 C 6.159812 6.697110 8.324842 6.588101 4.722605 27 C 5.223599 5.702554 7.005821 5.439270 4.124992 28 C 7.353199 7.809773 9.421981 7.673066 5.972287 29 C 6.584904 6.972307 8.273944 6.707025 5.509737 30 C 7.536857 7.930517 9.400825 7.725770 6.302171 31 C 8.917547 9.253835 10.702390 9.039718 7.719360 32 H 1.093467 2.822024 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745627 1.089025 2.864091 4.224504 3.068257 35 H 2.166967 4.188974 3.543385 1.090504 2.754197 36 H 2.171127 4.245855 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726415 38 H 3.224087 2.423407 2.714980 3.778766 3.754286 39 H 3.750659 3.881725 2.129997 3.627307 4.936293 40 H 5.162449 5.067566 3.424270 5.647788 6.474506 41 H 5.623025 5.708147 3.422477 5.388875 7.022419 42 H 4.986651 2.864444 3.751622 6.271711 5.565991 43 H 4.950511 5.418655 7.180138 5.814029 3.496090 44 H 6.467819 4.457815 4.880300 7.254511 7.021403 45 H 6.338999 6.915944 8.606227 6.862092 4.846500 46 H 4.579258 5.054931 6.143998 4.723184 3.723807 47 H 8.289091 8.735994 10.413640 8.629540 6.866358 48 H 7.051648 7.371529 8.509397 7.060923 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795515 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507474 4.150154 6.834372 4.228064 4.783239 22 C 6.653982 7.279242 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898634 7.768210 1.475717 9.252280 9.141092 25 C 4.679810 4.176694 7.309265 5.291822 4.839187 26 C 9.122446 9.132794 2.510165 10.487817 10.500073 27 C 8.070593 7.526663 2.483629 9.377316 8.904963 28 C 10.311121 10.121040 3.780564 11.669256 11.501259 29 C 9.389003 8.691901 3.763270 10.677552 10.058610 30 C 10.432047 9.925720 4.269779 11.757018 11.303145 31 C 11.779586 11.144979 5.705076 13.089567 12.511976 32 H 2.752653 3.847540 4.310249 3.981531 4.817574 33 H 4.137884 4.472831 3.614610 5.461302 5.724951 34 H 2.924113 4.162136 4.691570 4.203933 5.160128 35 H 4.569072 3.833392 4.108217 5.591183 4.990712 36 H 3.382818 3.002424 5.356051 4.169241 3.852660 37 H 4.562526 4.628521 4.322239 5.530364 5.582854 38 H 3.997693 2.875658 4.910851 5.046245 4.189728 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163344 8.900949 3.399592 1.083106 42 H 3.408193 4.635779 7.084800 4.055955 5.149450 43 H 7.571035 8.316338 2.212137 8.915888 9.573272 44 H 5.564345 4.715875 8.036225 6.059594 5.269557 45 H 9.261008 9.534278 2.740455 10.626892 10.874324 46 H 7.292865 6.555303 2.672250 8.557479 7.925298 47 H 11.250935 11.156317 4.655166 12.616702 12.534244 48 H 9.713971 8.762355 4.630497 10.948714 10.096813 21 22 23 24 25 21 C 0.000000 22 C 6.883687 0.000000 23 C 4.794006 8.842632 0.000000 24 C 7.836952 2.538236 9.782030 0.000000 25 C 2.090758 7.714237 5.337653 8.011833 0.000000 26 C 8.962196 3.032466 11.089393 1.400410 9.214431 27 C 7.904894 3.763400 9.719290 1.400180 7.717853 28 C 9.991590 4.412564 12.187477 2.421604 10.032149 29 C 9.051699 4.946525 10.949375 2.421763 8.671820 30 C 10.032964 5.208668 12.125543 2.794253 9.787134 31 C 11.264401 6.620031 13.397124 4.229574 10.866940 32 H 4.832403 4.221651 4.844495 5.693783 5.970318 33 H 3.239828 3.839514 6.111254 4.610143 3.884119 34 H 2.644985 4.512836 5.148839 5.949115 4.135964 35 H 6.342233 4.879200 5.738598 4.915889 6.512689 36 H 6.020586 5.792049 4.340020 6.411931 6.495230 37 H 6.910553 4.657980 5.956825 5.393532 7.551834 38 H 3.706198 5.655060 5.089516 5.584824 3.186871 39 H 4.601343 7.259729 3.369525 7.387661 4.190738 40 H 4.716443 8.514385 2.161246 9.971985 6.020276 41 H 5.589514 9.419019 2.144021 9.810783 5.315660 42 H 1.080335 6.930122 4.875696 8.206718 3.150129 43 H 7.622410 1.079864 9.812703 2.942946 8.518543 44 H 3.134926 8.552248 5.900723 8.602987 1.080376 45 H 9.178607 2.745569 11.343460 2.162023 9.655621 46 H 7.215411 4.024594 8.804398 2.146265 6.909501 47 H 10.891851 5.076193 13.183342 3.404404 10.994648 48 H 9.318949 5.884802 11.090372 3.404816 8.700938 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804437 6.147604 8.073925 7.526056 8.390384 33 H 5.750880 4.818833 6.824252 6.056749 6.956195 34 H 7.015400 6.353457 8.221959 7.663070 8.508068 35 H 6.210156 4.757896 7.160897 5.938334 7.045183 36 H 7.669202 6.419460 8.737474 7.657825 8.733866 37 H 6.493513 5.652883 7.607491 6.899530 7.785949 38 H 6.944171 5.172136 7.784643 6.247544 7.483247 39 H 8.780658 6.968229 9.661188 8.040840 9.333635 40 H 11.149556 10.204551 12.379715 11.532022 12.556119 41 H 11.192501 9.447384 12.121003 10.522474 11.817606 42 H 9.263681 8.440864 10.375430 9.645441 10.549639 43 H 2.930437 4.299424 4.259046 5.300308 5.283876 44 H 9.809202 8.158564 10.519578 8.993310 10.147712 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270229 3.313880 0.000000 34 H 9.872174 2.594748 1.778499 0.000000 35 H 8.294516 3.058488 4.278975 4.728824 0.000000 36 H 10.021371 2.493458 4.742652 4.532189 1.775994 37 H 9.104873 2.475120 4.897100 4.856678 1.774472 38 H 8.649789 4.034890 2.569638 3.478565 3.478438 39 H 10.483971 4.302106 4.508538 4.618766 3.515529 40 H 13.915357 4.512835 6.141361 4.679011 6.467922 41 H 12.962927 5.792892 6.572438 6.160338 5.545480 42 H 11.829416 4.755473 3.633463 2.541231 6.740825 43 H 6.623984 5.157244 4.670314 5.287183 5.937308 44 H 11.132224 6.907462 4.774196 5.187605 7.119979 45 H 4.583850 6.829573 6.007236 7.069147 6.643140 46 H 4.598123 5.586608 4.273237 5.818333 3.954917 47 H 2.675287 8.948478 7.739520 9.080424 8.161431 48 H 2.675750 8.057719 6.507045 8.166154 6.183143 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813988 0.000000 39 H 3.143459 4.684456 2.397743 0.000000 40 H 4.979152 6.186089 6.023264 4.948233 0.000000 41 H 4.515226 6.282292 4.737419 2.494679 4.297680 42 H 6.246858 7.042611 4.523129 5.258049 4.312508 43 H 6.830870 5.624817 6.643506 8.317696 9.353746 44 H 7.182733 8.308138 3.710953 4.566091 6.818813 45 H 7.950156 6.656968 7.497070 9.292699 11.200914 46 H 5.626274 5.096614 4.213206 5.940959 9.436980 47 H 9.706091 8.494165 8.831146 10.722210 13.289951 48 H 7.927311 7.346515 6.302352 8.005924 11.860438 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462230 7.600849 0.000000 44 H 5.546837 4.165933 9.359524 0.000000 45 H 11.636232 9.358084 2.296344 10.332054 0.000000 46 H 8.423871 7.820566 4.765329 7.320338 4.294493 47 H 13.174213 11.229130 4.716380 11.492215 2.455401 48 H 10.457919 10.006381 6.316249 8.899182 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688170892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266890563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003179 -0.000002003 2 9 0.000000361 -0.000002078 -0.000000406 3 9 -0.000000239 0.000001759 0.000000326 4 8 -0.000000154 0.000001408 0.000000616 5 7 0.000000467 -0.000000816 0.000003027 6 7 -0.000000012 -0.000000272 -0.000001648 7 7 -0.000000100 0.000000635 0.000003990 8 7 0.000000121 -0.000000479 0.000005128 9 7 -0.000000187 0.000001833 -0.000000399 10 6 -0.000000088 0.000000181 0.000000077 11 6 0.000000041 -0.000000445 -0.000001621 12 6 0.000000144 -0.000001206 0.000001472 13 6 0.000000013 0.000000513 0.000000243 14 6 -0.000000219 0.000001195 -0.000002688 15 6 0.000000132 -0.000001103 -0.000001690 16 6 -0.000000090 -0.000000571 -0.000000209 17 6 -0.000000303 0.000002082 0.000000474 18 6 0.000000189 -0.000001533 -0.000001634 19 6 0.000000147 -0.000000191 0.000000019 20 6 -0.000000455 0.000002592 0.000000530 21 6 0.000000191 -0.000001657 0.000003639 22 6 0.000000283 -0.000002840 -0.000001876 23 6 -0.000000263 0.000001410 0.000000245 24 6 0.000000051 -0.000000643 -0.000001377 25 6 -0.000000027 0.000000458 0.000004711 26 6 0.000000235 -0.000001613 -0.000001659 27 6 -0.000000097 0.000000791 -0.000000617 28 6 0.000000320 -0.000000890 -0.000001580 29 6 -0.000000314 0.000001579 -0.000000573 30 6 -0.000000153 0.000000520 -0.000000680 31 6 -0.000000340 0.000001234 -0.000000517 32 1 0.000000151 -0.000001233 -0.000002044 33 1 0.000000218 -0.000001355 0.000001434 34 1 0.000000445 -0.000002296 0.000000960 35 1 -0.000000347 0.000001952 -0.000002525 36 1 -0.000000301 0.000001590 -0.000002800 37 1 -0.000000166 0.000000650 -0.000004022 38 1 -0.000000258 0.000001582 0.000001712 39 1 -0.000000523 0.000003049 0.000000632 40 1 0.000000148 -0.000001087 -0.000000275 41 1 -0.000000572 0.000003786 0.000000749 42 1 0.000000557 -0.000002667 0.000003349 43 1 0.000000584 -0.000003940 -0.000002002 44 1 -0.000000149 0.000001474 0.000005920 45 1 0.000000430 -0.000002776 -0.000002341 46 1 -0.000000248 0.000001561 -0.000000367 47 1 0.000000195 -0.000001652 -0.000001842 48 1 -0.000000435 0.000002689 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000063 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= 6.82D-11 DEPred=-3.60D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00241 0.00309 0.00347 0.00446 0.00598 Eigenvalues --- 0.00787 0.00968 0.01178 0.01490 0.01507 Eigenvalues --- 0.01727 0.01858 0.01947 0.02098 0.02104 Eigenvalues --- 0.02151 0.02165 0.02190 0.02198 0.02208 Eigenvalues --- 0.02213 0.02215 0.02220 0.02249 0.02255 Eigenvalues --- 0.02268 0.02277 0.02288 0.02333 0.02476 Eigenvalues --- 0.02514 0.02649 0.02790 0.03543 0.03898 Eigenvalues --- 0.04938 0.05114 0.05332 0.05593 0.05616 Eigenvalues --- 0.05689 0.05943 0.06502 0.06524 0.06873 Eigenvalues --- 0.07659 0.08219 0.08292 0.09299 0.12350 Eigenvalues --- 0.14479 0.15049 0.15463 0.15925 0.15961 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16027 0.16080 0.16152 0.16347 0.17101 Eigenvalues --- 0.17495 0.19387 0.20196 0.21963 0.22157 Eigenvalues --- 0.22747 0.23003 0.23291 0.23925 0.23968 Eigenvalues --- 0.24240 0.24785 0.24818 0.24990 0.25164 Eigenvalues --- 0.25331 0.25837 0.25994 0.26615 0.27391 Eigenvalues --- 0.28373 0.29046 0.29693 0.30322 0.31865 Eigenvalues --- 0.32405 0.32712 0.33613 0.34509 0.34530 Eigenvalues --- 0.34548 0.34683 0.34717 0.34881 0.35063 Eigenvalues --- 0.35465 0.35489 0.35555 0.35615 0.35663 Eigenvalues --- 0.35716 0.35744 0.36010 0.36055 0.36237 Eigenvalues --- 0.36361 0.40282 0.41496 0.42015 0.42663 Eigenvalues --- 0.42942 0.43486 0.44382 0.45819 0.46467 Eigenvalues --- 0.46605 0.46817 0.47388 0.47752 0.47814 Eigenvalues --- 0.48122 0.49314 0.49892 0.49936 0.51879 Eigenvalues --- 0.52515 0.53592 0.54901 0.56375 0.61139 Eigenvalues --- 0.64521 0.65455 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.82248671D-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: 0.46345 0.53655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 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2.10723 A73 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 -0.00000 0.00000 -0.00000 3.13981 D3 -0.00540 0.00000 -0.00000 0.00000 -0.00000 -0.00540 D4 3.12245 0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 -0.00000 -0.00000 -0.00000 -2.84103 D6 -0.75540 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D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 0.00000 0.00404 D89 -2.92715 0.00000 0.00004 0.00000 0.00004 -2.92711 D90 0.21611 0.00000 0.00004 0.00000 0.00004 0.21615 D91 0.22929 0.00000 0.00005 0.00000 0.00005 0.22934 D92 -2.91064 0.00000 0.00004 0.00000 0.00005 -2.91059 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.855146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705531 2.595685 2 9 0 -3.549862 -0.990136 1.769167 3 9 0 -6.992506 -0.954778 -1.395894 4 8 0 -0.814896 0.233604 -1.268209 5 7 0 -2.115220 2.018406 0.699899 6 7 0 1.554681 -1.054362 0.250362 7 7 0 -1.846379 2.725115 -0.422552 8 7 0 -3.654808 3.571698 0.625262 9 7 0 8.629485 0.996603 -1.668680 10 6 0 -1.513365 -0.223577 -0.136423 11 6 0 -0.879280 -1.582876 0.286743 12 6 0 -1.363352 0.816524 1.001553 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818252 -2.562409 -0.889781 15 6 0 0.488379 -1.411237 0.896976 16 6 0 -3.943182 -0.800835 0.488944 17 6 0 -3.470804 -0.251717 -1.767522 18 6 0 2.657452 -0.985967 1.075778 19 6 0 -5.286570 -0.982324 0.210839 20 6 0 -4.810221 -0.423492 -2.099742 21 6 0 -3.199273 2.529233 1.301088 22 6 0 2.415493 -1.303186 2.383779 23 6 0 -5.696058 -0.785860 -1.098642 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796609 3.644123 -0.421164 26 6 0 5.150544 -0.725498 1.208346 27 6 0 3.987693 -0.017267 -0.784461 28 6 0 6.355412 -0.321146 0.656537 29 6 0 5.187296 0.388575 -1.347591 30 6 0 6.376831 0.239174 -0.626058 31 6 0 7.622639 0.657829 -1.202979 32 1 0 -1.531812 -1.999887 1.058738 33 1 0 -0.308649 1.079692 1.102035 34 1 0 -1.729314 0.428588 1.951054 35 1 0 -0.158118 -2.178131 -1.668082 36 1 0 -1.813813 -2.713997 -1.313571 37 1 0 -0.436523 -3.528279 -0.550790 38 1 0 -1.009721 1.181075 -1.368037 39 1 0 -2.757253 0.025045 -2.533758 40 1 0 -5.983812 -1.264684 0.989157 41 1 0 -5.164375 -0.280482 -3.113272 42 1 0 -3.607929 2.119684 2.213444 43 1 0 3.100202 -1.310082 3.218783 44 1 0 -2.865136 4.390457 -1.199304 45 1 0 5.151555 -1.173589 2.195748 46 1 0 3.060962 0.095199 -1.334446 47 1 0 7.278857 -0.442927 1.211002 48 1 0 5.206614 0.821586 -2.341242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601454 4.266524 6.292171 0.000000 5 N 5.072906 3.500408 6.084414 2.958008 0.000000 6 N 2.560173 5.326092 8.704854 3.095127 4.807511 7 N 5.961444 4.637733 6.400908 2.826078 1.353369 8 N 7.157591 4.704239 5.976143 4.774222 2.188291 9 N 9.348760 12.810246 15.745758 9.483611 11.050019 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371601 2.391991 3.829814 12 C 3.662636 2.938381 6.369666 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921321 4.123559 6.400160 2.821508 5.019270 15 C 1.745436 4.152762 7.837681 3.015303 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616522 18 C 2.534640 6.245923 9.961517 4.363351 5.652074 19 C 6.540922 2.333366 2.343623 4.864353 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589541 21 C 5.940791 3.567628 5.813833 4.190042 1.340725 22 C 1.715843 6.005098 10.144839 5.112157 5.864791 23 C 7.495832 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620066 11.114149 5.148126 6.601193 25 C 7.097660 5.180858 6.301233 4.034391 2.089026 26 C 4.706722 8.722478 12.421284 6.529906 7.783242 27 C 4.968615 8.017620 11.037099 4.833406 6.602487 28 C 6.080643 9.989993 13.519648 7.444845 8.787889 29 C 6.287032 9.378324 12.253755 6.004718 7.757275 30 C 6.760105 10.285307 13.444602 7.220341 8.777172 31 C 8.191297 11.677937 14.705107 8.448445 10.014890 32 H 2.775942 2.365763 6.077554 3.304109 4.076249 33 H 3.336556 3.903168 7.419749 2.567140 2.075234 34 H 3.342408 2.315223 6.388815 3.352288 2.059571 35 H 4.387236 4.972920 6.948348 2.531348 5.200818 36 H 4.788420 3.935586 5.469963 3.112594 5.151752 37 H 3.828419 4.638669 7.093520 3.848327 5.928572 38 H 5.213353 4.583505 6.352666 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327630 3.852562 40 H 6.947505 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752527 5.396528 42 H 5.819446 3.141932 5.825375 4.845641 2.128205 43 H 2.452851 6.813744 11.103344 6.151753 6.680137 44 H 8.044370 6.183158 6.756136 4.635478 3.129852 45 H 4.440704 8.713799 12.665939 7.041146 8.076659 46 H 4.896770 7.383316 10.108335 3.878894 5.884738 47 H 6.781882 10.856894 14.516532 8.491939 9.724612 48 H 7.107954 9.841426 12.363967 6.144567 8.018115 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690384 12.759198 0.000000 10 C 3.201986 2.981200 4.423806 10.330249 0.000000 11 C 2.490947 4.471818 5.864109 10.044601 1.558469 12 C 3.546748 2.429837 3.603241 10.345016 1.548969 13 C 4.651252 3.361883 4.202524 11.777021 1.536031 14 C 3.033964 5.406778 6.925942 10.125856 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508874 4.202347 4.384151 12.882471 2.574552 17 C 5.474632 3.648182 4.514175 12.164911 2.548105 18 C 1.379164 6.025082 7.798711 6.864970 4.409805 19 C 6.841744 5.097175 4.855255 14.181160 3.864371 20 C 6.814173 4.638000 4.972139 13.521396 3.842375 21 C 6.045350 2.199915 1.323249 12.291785 3.533651 22 C 2.313953 6.501250 7.981568 7.766926 4.790918 23 C 7.380049 5.253957 5.111444 14.447259 4.328620 24 C 2.457777 6.734988 8.664385 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794968 4.084960 26 C 3.735788 7.970162 9.815299 4.831764 6.816745 27 C 2.840065 6.456627 8.560129 4.832805 5.542937 28 C 4.873356 8.815527 10.740564 3.509202 7.909233 29 C 4.222726 7.469117 9.602459 3.510193 6.836704 30 C 5.068972 8.593166 10.644496 2.595228 7.918906 31 C 6.470232 9.723428 11.790416 1.159907 9.240183 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958299 2.719632 4.199308 9.358098 2.164170 34 H 3.984485 3.304807 3.917192 10.987712 2.197616 35 H 2.806592 5.333234 7.109627 9.343494 2.828949 36 H 4.067803 5.511707 6.830688 11.088603 2.770945 37 H 3.275210 6.411636 7.883535 10.193955 3.500334 38 H 3.767300 1.994492 4.084703 9.645657 1.934833 39 H 5.244923 3.546443 4.833607 11.460806 2.712247 40 H 7.577529 5.918595 5.380267 15.024179 4.726070 41 H 7.553717 5.223283 5.576264 13.927970 4.711129 42 H 6.370307 3.227705 2.152409 12.887455 3.924277 43 H 3.356420 7.349204 8.728590 7.731821 5.807143 44 H 7.161171 2.101088 2.150113 11.994368 4.924054 45 H 4.090996 8.427720 10.126016 5.633784 7.124795 46 H 2.470220 5.641809 7.812046 5.650901 4.739340 47 H 5.836341 9.796679 11.662132 3.491277 8.897575 48 H 4.855121 7.553112 9.741050 3.492709 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640092 1.394835 3.625708 4.911126 18 C 3.672513 4.406966 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831362 20 C 4.742549 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455771 6.032742 5.411967 22 C 3.915522 4.547899 6.180639 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528464 24 C 4.940211 5.517365 7.019197 5.351657 3.585572 25 C 5.612378 3.474717 4.082218 6.531044 6.171329 26 C 6.159807 6.697121 8.324843 6.588087 4.722602 27 C 5.223604 5.702520 7.005811 5.439296 4.124995 28 C 7.353196 7.809779 9.421980 7.673057 5.972285 29 C 6.584909 6.972274 8.273934 6.707049 5.509740 30 C 7.536858 7.930503 9.400819 7.725777 6.302171 31 C 8.917548 9.253820 10.702385 9.039727 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778764 3.754287 39 H 3.750655 3.881729 2.129997 3.627299 4.936291 40 H 5.162449 5.067567 3.424270 5.647788 6.474506 41 H 5.623021 5.708151 3.422477 5.388867 7.022416 42 H 4.986647 2.864443 3.751617 6.271706 5.565989 43 H 4.950511 5.418660 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021403 45 H 6.338990 6.915972 8.606231 6.862063 4.846494 46 H 4.579268 5.054874 6.143983 4.723230 3.723812 47 H 8.289086 8.736009 10.413643 8.629523 6.866355 48 H 7.051656 7.371482 8.509384 7.060960 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150154 6.834371 4.228058 4.783239 22 C 6.653983 7.279242 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768207 1.475717 9.252277 9.141089 25 C 4.679804 4.176696 7.309264 5.291818 4.839188 26 C 9.122448 9.132792 2.510165 10.487817 10.500070 27 C 8.070583 7.526656 2.483628 9.377308 8.904957 28 C 10.311121 10.121038 3.780564 11.669256 11.501257 29 C 9.388993 8.691894 3.763270 10.677543 10.058605 30 C 10.432042 9.925715 4.269778 11.757013 11.303141 31 C 11.779580 11.144975 5.705075 13.089562 12.511972 32 H 2.752653 3.847536 4.310249 3.981529 4.817570 33 H 4.137885 4.472833 3.614607 5.461303 5.724953 34 H 2.924116 4.162140 4.691565 4.203937 5.160133 35 H 4.569072 3.833386 4.108217 5.591182 4.990706 36 H 3.382819 3.002417 5.356051 4.169240 3.852653 37 H 4.562527 4.628515 4.322239 5.530363 5.582847 38 H 3.997691 2.875658 4.910851 5.046244 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408184 4.635778 7.084797 4.055947 5.149449 43 H 7.571037 8.316339 2.212137 8.915890 9.573272 44 H 5.564339 4.715876 8.036224 6.059589 5.269559 45 H 9.261013 9.534277 2.740454 10.626895 10.874321 46 H 7.292850 6.555294 2.672250 8.557467 7.925291 47 H 11.250939 11.156316 4.655166 12.616704 12.534241 48 H 9.713957 8.762346 4.630497 10.948703 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794004 8.842632 0.000000 24 C 7.836945 2.538235 9.782027 0.000000 25 C 2.090758 7.714245 5.337652 8.011826 0.000000 26 C 8.962216 3.032469 11.089392 1.400410 9.214452 27 C 7.904850 3.763395 9.719284 1.400180 7.717805 28 C 9.991603 4.412565 12.187475 2.421603 10.032163 29 C 9.051655 4.946521 10.949369 2.421763 8.671771 30 C 10.032947 5.208665 12.125538 2.794252 9.787117 31 C 11.264381 6.620029 13.397120 4.229573 10.866919 32 H 4.832400 4.221651 4.844492 5.693783 5.970315 33 H 3.239831 3.839520 6.111256 4.610134 3.884120 34 H 2.644985 4.512838 5.148844 5.949107 4.135965 35 H 6.342229 4.879198 5.738594 4.915892 6.512686 36 H 6.020581 5.792047 4.340016 6.411934 6.495226 37 H 6.910549 4.657975 5.956821 5.393536 7.551831 38 H 3.706197 5.655065 5.089515 5.584821 3.186870 39 H 4.601345 7.259729 3.369525 7.387658 4.190743 40 H 4.716435 8.514386 2.161245 9.971983 6.020270 41 H 5.589516 9.419017 2.144021 9.810779 5.315664 42 H 1.080335 6.930127 4.875693 8.206710 3.150129 43 H 7.622420 1.079864 9.812704 2.942943 8.518553 44 H 3.134926 8.552256 5.900721 8.602981 1.080376 45 H 9.178652 2.745577 11.343459 2.162023 9.655666 46 H 7.215338 4.024587 8.804389 2.146265 6.909420 47 H 10.891881 5.076196 13.183341 3.404404 10.994679 48 H 9.318882 5.884796 11.090365 3.404816 8.700861 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750895 4.818790 6.824260 6.056709 6.956178 34 H 7.015409 6.353424 8.221963 7.663038 8.508053 35 H 6.210142 4.757926 7.160888 5.938362 7.045192 36 H 7.669189 6.419484 8.737465 7.657848 8.733873 37 H 6.493493 5.652919 7.607478 6.899564 7.785959 38 H 6.944180 5.172111 7.784649 6.247519 7.483238 39 H 8.780655 6.968223 9.661185 8.040834 9.333631 40 H 11.149558 10.204542 12.379716 11.532013 12.556114 41 H 11.192496 9.447380 12.120999 10.522470 11.817602 42 H 9.263700 8.440822 10.375442 9.645398 10.549622 43 H 2.930443 4.299415 4.259048 5.300299 5.283871 44 H 9.809225 8.158516 10.519594 8.993259 10.147694 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270210 3.313881 0.000000 34 H 9.872158 2.594749 1.778499 0.000000 35 H 8.294526 3.058488 4.278973 4.728825 0.000000 36 H 10.021380 2.493457 4.742652 4.532191 1.775994 37 H 9.104885 2.475120 4.897099 4.856679 1.774472 38 H 8.649779 4.034890 2.569638 3.478565 3.478436 39 H 10.483967 4.302102 4.508540 4.618771 3.515520 40 H 13.915353 4.512835 6.141362 4.679014 6.467922 41 H 12.962923 5.792887 6.572440 6.160343 5.545472 42 H 11.829397 4.755468 3.633465 2.541230 6.740820 43 H 6.623978 5.157245 4.670321 5.287186 5.937306 44 H 11.132203 6.907460 4.774197 5.187606 7.119975 45 H 4.583851 6.829565 6.007271 7.069173 6.643110 46 H 4.598123 5.586616 4.273165 5.818282 3.954973 47 H 2.675286 8.948474 7.739540 9.080438 8.161412 48 H 2.675750 8.057726 6.506988 8.166109 6.183186 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143451 4.684448 2.397745 0.000000 40 H 4.979153 6.186091 6.023262 4.948233 0.000000 41 H 4.515217 6.282283 4.737420 2.494678 4.297680 42 H 6.246852 7.042606 4.523127 5.258050 4.312499 43 H 6.830868 5.624812 6.643512 8.317696 9.353748 44 H 7.182729 8.308135 3.710952 4.566096 6.818807 45 H 7.950128 6.656926 7.497088 9.292696 11.200919 46 H 5.626317 5.096676 4.213160 5.940951 9.436968 47 H 9.706074 8.494139 8.831158 10.722208 13.289955 48 H 7.927347 7.346566 6.302315 8.005918 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046257 0.000000 43 H 10.462229 7.600857 0.000000 44 H 5.546841 4.165933 9.359534 0.000000 45 H 11.636226 9.358127 2.296363 10.332101 0.000000 46 H 8.423867 7.820497 4.765317 7.320255 4.294493 47 H 13.174208 11.229158 4.716386 11.492248 2.455403 48 H 10.457915 10.006317 6.316237 8.899101 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692468108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271187506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1349 251. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000473 -0.000003151 -0.000002085 2 9 0.000000329 -0.000002074 -0.000000404 3 9 -0.000000285 0.000001775 0.000000307 4 8 -0.000000262 0.000001494 0.000000516 5 7 0.000000126 -0.000000799 0.000003001 6 7 -0.000000066 -0.000000378 -0.000001476 7 7 0.000000004 0.000000540 0.000003716 8 7 0.000000204 -0.000000750 0.000005125 9 7 -0.000000296 0.000001802 -0.000000357 10 6 -0.000000004 0.000000182 0.000000152 11 6 0.000000076 -0.000000384 -0.000001588 12 6 0.000000210 -0.000001217 0.000001337 13 6 -0.000000083 0.000000574 0.000000169 14 6 -0.000000207 0.000001049 -0.000002814 15 6 0.000000198 -0.000001074 -0.000001698 16 6 0.000000095 -0.000000536 -0.000000085 17 6 -0.000000358 0.000002152 0.000000455 18 6 0.000000172 -0.000001358 -0.000001616 19 6 0.000000004 -0.000000181 -0.000000067 20 6 -0.000000404 0.000002568 0.000000527 21 6 0.000000290 -0.000001542 0.000003740 22 6 0.000000422 -0.000002939 -0.000001840 23 6 -0.000000204 0.000001384 0.000000271 24 6 0.000000119 -0.000000699 -0.000001318 25 6 0.000000000 0.000000521 0.000004959 26 6 0.000000253 -0.000001590 -0.000001734 27 6 -0.000000158 0.000000854 -0.000000696 28 6 0.000000118 -0.000000925 -0.000001510 29 6 -0.000000183 0.000001494 -0.000000416 30 6 -0.000000085 0.000000612 -0.000000861 31 6 -0.000000261 0.000001257 -0.000000542 32 1 0.000000178 -0.000001273 -0.000001985 33 1 0.000000238 -0.000001349 0.000001459 34 1 0.000000391 -0.000002333 0.000000943 35 1 -0.000000366 0.000001960 -0.000002454 36 1 -0.000000298 0.000001579 -0.000002790 37 1 -0.000000172 0.000000637 -0.000004027 38 1 -0.000000222 0.000001642 0.000001708 39 1 -0.000000458 0.000003065 0.000000678 40 1 0.000000177 -0.000001105 -0.000000255 41 1 -0.000000601 0.000003794 0.000000767 42 1 0.000000480 -0.000002604 0.000003318 43 1 0.000000617 -0.000003946 -0.000002041 44 1 -0.000000138 0.000001474 0.000005900 45 1 0.000000401 -0.000002736 -0.000002288 46 1 -0.000000261 0.000001488 -0.000000379 47 1 0.000000226 -0.000001599 -0.000001809 48 1 -0.000000431 0.000002646 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000020 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= -5.46D-12 DEPred=-2.86D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00219 0.00304 0.00354 0.00468 0.00594 Eigenvalues --- 0.00785 0.00963 0.01195 0.01484 0.01505 Eigenvalues --- 0.01729 0.01857 0.01947 0.02097 0.02104 Eigenvalues --- 0.02151 0.02165 0.02187 0.02197 0.02208 Eigenvalues --- 0.02213 0.02214 0.02219 0.02249 0.02258 Eigenvalues --- 0.02268 0.02278 0.02288 0.02333 0.02470 Eigenvalues --- 0.02514 0.02642 0.02782 0.03504 0.03902 Eigenvalues --- 0.04939 0.05144 0.05313 0.05567 0.05616 Eigenvalues --- 0.05687 0.05931 0.06491 0.06510 0.06862 Eigenvalues --- 0.07668 0.08268 0.08346 0.09301 0.12363 Eigenvalues --- 0.14441 0.15208 0.15571 0.15932 0.15969 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16079 0.16152 0.16342 0.17090 Eigenvalues --- 0.17542 0.19372 0.20179 0.21965 0.22116 Eigenvalues --- 0.22776 0.22946 0.23316 0.23953 0.24013 Eigenvalues --- 0.24221 0.24792 0.24831 0.24992 0.25194 Eigenvalues --- 0.25341 0.25843 0.25985 0.26613 0.27282 Eigenvalues --- 0.28430 0.28947 0.29679 0.30545 0.31857 Eigenvalues --- 0.32432 0.32778 0.33335 0.34514 0.34547 Eigenvalues --- 0.34576 0.34686 0.34835 0.34880 0.35067 Eigenvalues --- 0.35462 0.35488 0.35558 0.35618 0.35652 Eigenvalues --- 0.35709 0.35749 0.36011 0.36058 0.36247 Eigenvalues --- 0.36339 0.40201 0.41570 0.42014 0.42670 Eigenvalues --- 0.42974 0.43494 0.44360 0.45834 0.46430 Eigenvalues --- 0.46728 0.46840 0.47413 0.47739 0.47834 Eigenvalues --- 0.48128 0.49238 0.49799 0.49955 0.51937 Eigenvalues --- 0.52497 0.53583 0.54909 0.56386 0.61144 Eigenvalues --- 0.64543 0.65224 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.67939686D-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= 2.18944829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 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2.25094 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 0.00000 0.00000 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3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.262710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705522 2.595686 2 9 0 -3.549866 -0.990153 1.769160 3 9 0 -6.992503 -0.954774 -1.395908 4 8 0 -0.814895 0.233615 -1.268201 5 7 0 -2.115228 2.018404 0.699913 6 7 0 1.554683 -1.054362 0.250360 7 7 0 -1.846381 2.725120 -0.422532 8 7 0 -3.654820 3.571691 0.625274 9 7 0 8.629489 0.996584 -1.668693 10 6 0 -1.513366 -0.223574 -0.136419 11 6 0 -0.879279 -1.582873 0.286743 12 6 0 -1.363358 0.816522 1.001563 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818249 -2.562402 -0.889785 15 6 0 0.488380 -1.411234 0.896975 16 6 0 -3.943182 -0.800842 0.488939 17 6 0 -3.470801 -0.251705 -1.767522 18 6 0 2.657453 -0.985964 1.075777 19 6 0 -5.286569 -0.982331 0.210829 20 6 0 -4.810217 -0.423479 -2.099747 21 6 0 -3.199287 2.529223 1.301097 22 6 0 2.415493 -1.303178 2.383779 23 6 0 -5.696056 -0.785856 -1.098651 24 6 0 3.952195 -0.574304 0.499653 25 6 0 -2.796615 3.644125 -0.421145 26 6 0 5.150542 -0.725465 1.208358 27 6 0 3.987701 -0.017306 -0.784480 28 6 0 6.355411 -0.321118 0.656546 29 6 0 5.187305 0.388531 -1.347613 30 6 0 6.376835 0.239164 -0.626066 31 6 0 7.622643 0.657813 -1.202989 32 1 0 -1.531809 -1.999888 1.058736 33 1 0 -0.308656 1.079691 1.102051 34 1 0 -1.729323 0.428579 1.951060 35 1 0 -0.158115 -2.178121 -1.668084 36 1 0 -1.813810 -2.713990 -1.313576 37 1 0 -0.436520 -3.528273 -0.550797 38 1 0 -1.009718 1.181086 -1.368023 39 1 0 -2.757249 0.025065 -2.533754 40 1 0 -5.983813 -1.264699 0.989144 41 1 0 -5.164370 -0.280461 -3.113276 42 1 0 -3.607948 2.119667 2.213448 43 1 0 3.100202 -1.310073 3.218784 44 1 0 -2.865138 4.390464 -1.199280 45 1 0 5.151551 -1.173523 2.195774 46 1 0 3.060973 0.095134 -1.334476 47 1 0 7.278852 -0.442872 1.211024 48 1 0 5.206626 0.821511 -2.341277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601449 4.266525 6.292171 0.000000 5 N 5.072897 3.500412 6.084411 2.958008 0.000000 6 N 2.560173 5.326096 8.704855 3.095127 4.807518 7 N 5.961433 4.637739 6.400910 2.826079 1.353370 8 N 7.157583 4.704243 5.976134 4.774220 2.188291 9 N 9.348762 12.810255 15.745756 9.483612 11.050038 10 C 3.851406 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371603 2.391991 3.829814 12 C 3.662629 2.938382 6.369664 2.406745 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921325 4.123553 6.400159 2.821510 5.019270 15 C 1.745436 4.152764 7.837683 3.015301 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616518 18 C 2.534641 6.245927 9.961518 4.363348 5.652078 19 C 6.540925 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133501 4.589537 21 C 5.940785 3.567631 5.813824 4.190040 1.340725 22 C 1.715843 6.005102 10.144841 5.112152 5.864788 23 C 7.495834 3.587786 1.340772 4.989368 4.890914 24 C 3.982048 7.620072 11.114150 5.148125 6.601202 25 C 7.097650 5.180864 6.301231 4.034389 2.089026 26 C 4.706722 8.722480 12.421285 6.529902 7.783235 27 C 4.968617 8.017631 11.037099 4.833412 6.602520 28 C 6.080643 9.989996 13.519648 7.444842 8.787887 29 C 6.287033 9.378336 12.253755 6.004724 7.757308 30 C 6.760106 10.285315 13.444602 7.220342 8.777189 31 C 8.191298 11.677946 14.705106 8.448447 10.014908 32 H 2.775942 2.365760 6.077559 3.304109 4.076248 33 H 3.336544 3.903169 7.419747 2.567142 2.075234 34 H 3.342403 2.315224 6.388812 3.352288 2.059571 35 H 4.387239 4.972916 6.948346 2.531351 5.200819 36 H 4.788424 3.935577 5.469962 3.112597 5.151751 37 H 3.828426 4.638662 7.093520 3.848329 5.928572 38 H 5.213343 4.583508 6.352667 0.972432 2.489901 39 H 6.456329 4.491545 4.493568 2.327629 3.852556 40 H 6.947508 2.570584 2.608060 5.835946 5.082162 41 H 8.350634 5.191191 2.597329 4.752526 5.396522 42 H 5.819444 3.141933 5.825362 4.845639 2.128205 43 H 2.452851 6.813748 11.103347 6.151747 6.680133 44 H 8.044359 6.183165 6.756136 4.635477 3.129851 45 H 4.440703 8.713798 12.665941 7.041139 8.076637 46 H 4.896773 7.383332 10.108336 3.878908 5.884791 47 H 6.781881 10.856895 14.516532 8.491934 9.724600 48 H 7.107956 9.841441 12.363965 6.144577 8.018162 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977095 2.255001 0.000000 9 N 7.611965 10.690398 12.759221 0.000000 10 C 3.201988 2.981201 4.423804 10.330254 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546756 2.429836 3.603241 10.345032 1.548969 13 C 4.651254 3.361886 4.202521 11.777023 1.536031 14 C 3.033962 5.406781 6.925939 10.125849 2.553598 15 C 1.297101 4.929669 6.486098 8.868928 2.546650 16 C 5.508876 4.202352 4.384151 12.882476 2.574553 17 C 5.474632 3.648181 4.514166 12.164909 2.548105 18 C 1.379164 6.025081 7.798715 6.864970 4.409806 19 C 6.841746 5.097179 4.855253 14.181163 3.864371 20 C 6.814174 4.638000 4.972128 13.521393 3.842375 21 C 6.045358 2.199915 1.323248 12.291809 3.533649 22 C 2.313953 6.501242 7.981566 7.766928 4.790916 23 C 7.380050 5.253959 5.111436 14.447258 4.328620 24 C 2.457777 6.734992 8.664395 5.389479 5.513616 25 C 6.438982 1.321936 1.355270 11.794986 4.084960 26 C 3.735791 7.970149 9.815291 4.831764 6.816743 27 C 2.840062 6.456657 8.560165 4.832805 5.542947 28 C 4.873358 8.815519 10.740562 3.509203 7.909232 29 C 4.222724 7.469148 9.602498 3.510193 6.836713 30 C 5.068972 8.593177 10.644514 2.595228 7.918910 31 C 6.470232 9.723441 11.790437 1.159907 9.240188 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958309 2.719630 4.199309 9.358117 2.164170 34 H 3.984494 3.304806 3.917192 10.987731 2.197616 35 H 2.806589 5.333237 7.109626 9.343486 2.828949 36 H 4.067801 5.511709 6.830684 11.088595 2.770944 37 H 3.275207 6.411638 7.883533 10.193946 3.500335 38 H 3.767300 1.994492 4.084702 9.645660 1.934833 39 H 5.244923 3.546440 4.833596 11.460802 2.712246 40 H 7.577531 5.918600 5.380267 15.024184 4.726070 41 H 7.553717 5.223281 5.576250 13.927965 4.711129 42 H 6.370317 3.227705 2.152409 12.887482 3.924275 43 H 3.356420 7.349194 8.728587 7.731824 5.807140 44 H 7.161174 2.101088 2.150113 11.994383 4.924055 45 H 4.091001 8.427693 10.125991 5.633784 7.124790 46 H 2.470214 5.641861 7.812103 5.650901 4.739355 47 H 5.836343 9.796661 11.662118 3.491278 8.897572 48 H 4.855117 7.553160 9.741106 3.492708 7.149257 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843070 4.491973 17 C 3.564828 3.640089 1.394835 3.625710 4.911127 18 C 3.672513 4.406970 5.888881 4.292912 2.217589 19 C 4.448666 4.387791 2.448884 4.865580 5.831364 20 C 4.742552 4.799641 2.438428 4.687729 6.166939 21 C 4.829149 2.528576 3.455767 6.032740 5.411969 22 C 3.915522 4.547897 6.180639 4.770635 2.436396 23 C 5.075026 5.074522 2.792690 5.195454 6.528466 24 C 4.940211 5.517375 7.019199 5.351655 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171328 26 C 6.159810 6.697118 8.324842 6.588096 4.722604 27 C 5.223601 5.702548 7.005816 5.439279 4.124993 28 C 7.353198 7.809780 9.421980 7.673063 5.972287 29 C 6.584906 6.972302 8.273940 6.707032 5.509738 30 C 7.536857 7.930517 9.400822 7.725772 6.302171 31 C 8.917547 9.253835 10.702387 9.039720 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745627 1.089025 2.864093 4.224503 3.068260 35 H 2.166967 4.188975 3.543381 1.090504 2.754197 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778767 3.754283 39 H 3.750658 3.881726 2.129997 3.627305 4.936291 40 H 5.162449 5.067567 3.424270 5.647784 6.474508 41 H 5.623025 5.708148 3.422477 5.388871 7.022417 42 H 4.986646 2.864444 3.751610 6.271702 5.565992 43 H 4.950511 5.418658 7.180140 5.814028 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021401 45 H 6.338996 6.915957 8.606228 6.862082 4.846498 46 H 4.579262 5.054917 6.143992 4.723199 3.723809 47 H 8.289089 8.736003 10.413641 8.629534 6.866357 48 H 7.051651 7.371519 8.509391 7.060935 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150145 6.834377 4.228054 4.783229 22 C 6.653985 7.279241 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898634 7.768206 1.475717 9.252280 9.141088 25 C 4.679808 4.176691 7.309265 5.291820 4.839184 26 C 9.122449 9.132791 2.510165 10.487819 10.500070 27 C 8.070590 7.526657 2.483629 9.377313 8.904956 28 C 10.311123 10.121036 3.780564 11.669258 11.501255 29 C 9.389000 8.691894 3.763270 10.677548 10.058603 30 C 10.432047 9.925714 4.269778 11.757017 11.303139 31 C 11.779585 11.144973 5.705076 13.089565 12.511969 32 H 2.752654 3.847541 4.310249 3.981532 4.817576 33 H 4.137885 4.472832 3.614613 5.461303 5.724952 34 H 2.924115 4.162137 4.691574 4.203935 5.160130 35 H 4.569068 3.833387 4.108216 5.591178 4.990706 36 H 3.382813 3.002421 5.356050 4.169234 3.852656 37 H 4.562523 4.628518 4.322239 5.530360 5.582850 38 H 3.997694 2.875660 4.910847 5.046246 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408179 4.635767 7.084807 4.055939 5.149435 43 H 7.571040 8.316338 2.212137 8.915893 9.573272 44 H 5.564343 4.715873 8.036223 6.059592 5.269556 45 H 9.261012 9.534276 2.740455 10.626896 10.874322 46 H 7.292860 6.555296 2.672250 8.557474 7.925290 47 H 11.250938 11.156313 4.655166 12.616704 12.534240 48 H 9.713966 8.762347 4.630497 10.948709 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.793996 8.842634 0.000000 24 C 7.836957 2.538236 9.782028 0.000000 25 C 2.090758 7.714238 5.337650 8.011832 0.000000 26 C 8.962211 3.032467 11.089392 1.400410 9.214439 27 C 7.904886 3.763398 9.719285 1.400180 7.717838 28 C 9.991603 4.412565 12.187475 2.421604 10.032155 29 C 9.051693 4.946524 10.949370 2.421763 8.671805 30 C 10.032967 5.208667 12.125539 2.794253 9.787131 31 C 11.264404 6.620030 13.397119 4.229573 10.866935 32 H 4.832398 4.221651 4.844497 5.693783 5.970316 33 H 3.239831 3.839516 6.111254 4.610145 3.884119 34 H 2.644985 4.512841 5.148841 5.949119 4.135965 35 H 6.342228 4.879199 5.738592 4.915889 6.512687 36 H 6.020576 5.792049 4.340014 6.411932 6.495226 37 H 6.910547 4.657979 5.956821 5.393533 7.551831 38 H 3.706195 5.655056 5.089517 5.584819 3.186869 39 H 4.601335 7.259726 3.369525 7.387655 4.190736 40 H 4.716433 8.514390 2.161245 9.971987 6.020274 41 H 5.589504 9.419017 2.144021 9.810778 5.315657 42 H 1.080335 6.930132 4.875680 8.206726 3.150129 43 H 7.622420 1.079864 9.812706 2.942945 8.518545 44 H 3.134926 8.552248 5.900722 8.602984 1.080376 45 H 9.178631 2.745572 11.343460 2.162023 9.655637 46 H 7.215393 4.024592 8.804392 2.146265 6.909475 47 H 10.891871 5.076194 13.183341 3.404404 10.994660 48 H 9.318934 5.884800 11.090366 3.404816 8.700915 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804436 6.147606 8.073925 7.526058 8.390384 33 H 5.750890 4.818826 6.824260 6.056743 6.956196 34 H 7.015410 6.353452 8.221967 7.663067 8.508070 35 H 6.210151 4.757906 7.160893 5.938343 7.045185 36 H 7.669197 6.419468 8.737470 7.657832 8.733868 37 H 6.493506 5.652895 7.607486 6.899541 7.785952 38 H 6.944169 5.172124 7.784641 6.247532 7.483240 39 H 8.780652 6.968221 9.661182 8.040832 9.333627 40 H 11.149560 10.204549 12.379718 11.532020 12.556119 41 H 11.192495 9.447377 12.120997 10.522465 11.817598 42 H 9.263700 8.440859 10.375447 9.645437 10.549646 43 H 2.930439 4.299421 4.259047 5.300305 5.283874 44 H 9.809209 8.158547 10.519583 8.993292 10.147705 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270230 3.313878 0.000000 34 H 9.872176 2.594746 1.778499 0.000000 35 H 8.294519 3.058488 4.278978 4.728826 0.000000 36 H 10.021374 2.493458 4.742652 4.532188 1.775994 37 H 9.104877 2.475120 4.897100 4.856677 1.774472 38 H 8.649781 4.034890 2.569637 3.478565 3.478439 39 H 10.483962 4.302107 4.508538 4.618768 3.515524 40 H 13.915357 4.512837 6.141361 4.679012 6.467918 41 H 12.962918 5.792893 6.572438 6.160339 5.545474 42 H 11.829423 4.755465 3.633467 2.541231 6.740818 43 H 6.623981 5.157245 4.670316 5.287188 5.937307 44 H 11.132217 6.907460 4.774195 5.187606 7.119976 45 H 4.583850 6.829570 6.007251 7.069162 6.643129 46 H 4.598122 5.586611 4.273221 5.818323 3.954935 47 H 2.675286 8.948477 7.739532 9.080436 8.161424 48 H 2.675750 8.057722 6.507034 8.166146 6.183157 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813988 0.000000 39 H 3.143458 4.684454 2.397744 0.000000 40 H 4.979146 6.186086 6.023265 4.948233 0.000000 41 H 4.515222 6.282288 4.737421 2.494679 4.297680 42 H 6.246845 7.042602 4.523125 5.258039 4.312492 43 H 6.830870 5.624816 6.643502 8.317693 9.353753 44 H 7.182731 8.308136 3.710952 4.566089 6.818812 45 H 7.950146 6.656954 7.497071 9.292694 11.200920 46 H 5.626288 5.096635 4.213188 5.940950 9.436976 47 H 9.706085 8.494156 8.831145 10.722204 13.289956 48 H 7.927323 7.346532 6.302337 8.005915 11.860434 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462229 7.600862 0.000000 44 H 5.546836 4.165933 9.359525 0.000000 45 H 11.636227 9.358111 2.296351 10.332069 0.000000 46 H 8.423863 7.820551 4.765325 7.320310 4.294493 47 H 13.174206 11.229153 4.716382 11.492225 2.455402 48 H 10.457909 10.006370 6.316245 8.899155 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690722882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269442269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1531 435. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003162 -0.000002034 2 9 0.000000341 -0.000002088 -0.000000370 3 9 -0.000000246 0.000001762 0.000000319 4 8 -0.000000165 0.000001478 0.000000625 5 7 0.000000430 -0.000000863 0.000002790 6 7 0.000000263 -0.000000251 -0.000001544 7 7 -0.000000223 0.000000520 0.000003855 8 7 0.000000176 -0.000000514 0.000005014 9 7 -0.000000132 0.000001859 -0.000000418 10 6 -0.000000063 0.000000191 0.000000044 11 6 0.000000001 -0.000000385 -0.000001701 12 6 0.000000187 -0.000001168 0.000001412 13 6 -0.000000054 0.000000578 0.000000236 14 6 -0.000000225 0.000001107 -0.000002730 15 6 -0.000000068 -0.000001193 -0.000001569 16 6 0.000000012 -0.000000554 -0.000000139 17 6 -0.000000339 0.000002121 0.000000443 18 6 0.000000353 -0.000001445 -0.000001437 19 6 0.000000075 -0.000000184 -0.000000024 20 6 -0.000000405 0.000002580 0.000000534 21 6 0.000000252 -0.000001559 0.000003757 22 6 0.000000379 -0.000002853 -0.000002111 23 6 -0.000000257 0.000001409 0.000000240 24 6 -0.000000062 -0.000000687 -0.000001411 25 6 0.000000067 0.000000469 0.000004924 26 6 0.000000177 -0.000001583 -0.000001766 27 6 -0.000000085 0.000000797 -0.000000569 28 6 0.000000248 -0.000000888 -0.000001665 29 6 -0.000000252 0.000001528 -0.000000401 30 6 0.000000002 0.000000598 -0.000000791 31 6 -0.000000570 0.000001150 -0.000000423 32 1 0.000000143 -0.000001254 -0.000001998 33 1 0.000000244 -0.000001343 0.000001450 34 1 0.000000404 -0.000002337 0.000000986 35 1 -0.000000334 0.000001979 -0.000002510 36 1 -0.000000299 0.000001577 -0.000002794 37 1 -0.000000152 0.000000635 -0.000004026 38 1 -0.000000262 0.000001592 0.000001733 39 1 -0.000000525 0.000003030 0.000000646 40 1 0.000000160 -0.000001086 -0.000000264 41 1 -0.000000577 0.000003780 0.000000766 42 1 0.000000481 -0.000002661 0.000003406 43 1 0.000000557 -0.000003938 -0.000002066 44 1 -0.000000161 0.000001447 0.000005936 45 1 0.000000429 -0.000002810 -0.000002294 46 1 -0.000000235 0.000001569 -0.000000350 47 1 0.000000195 -0.000001667 -0.000001843 48 1 -0.000000440 0.000002716 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001629 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 0.000000076 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= -3.27D-11 DEPred=-5.26D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00309 0.00373 0.00473 0.00610 Eigenvalues --- 0.00794 0.00976 0.01170 0.01497 0.01508 Eigenvalues --- 0.01734 0.01861 0.01948 0.02099 0.02104 Eigenvalues --- 0.02150 0.02166 0.02190 0.02198 0.02208 Eigenvalues --- 0.02213 0.02216 0.02220 0.02249 0.02257 Eigenvalues --- 0.02271 0.02278 0.02288 0.02333 0.02473 Eigenvalues --- 0.02515 0.02642 0.02785 0.03611 0.03900 Eigenvalues --- 0.04939 0.05108 0.05346 0.05598 0.05617 Eigenvalues --- 0.05689 0.05956 0.06504 0.06533 0.06854 Eigenvalues --- 0.07659 0.08245 0.08303 0.09306 0.12346 Eigenvalues --- 0.14574 0.15044 0.15434 0.15928 0.15964 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16027 0.16082 0.16156 0.16345 0.17090 Eigenvalues --- 0.17501 0.19370 0.20318 0.21975 0.22176 Eigenvalues --- 0.22764 0.23086 0.23296 0.23931 0.23967 Eigenvalues --- 0.24253 0.24809 0.24813 0.24994 0.25177 Eigenvalues --- 0.25325 0.25845 0.26017 0.26625 0.27391 Eigenvalues --- 0.28418 0.29039 0.29688 0.30358 0.31876 Eigenvalues --- 0.32451 0.32717 0.33575 0.34515 0.34546 Eigenvalues --- 0.34564 0.34688 0.34766 0.34871 0.35095 Eigenvalues --- 0.35470 0.35488 0.35553 0.35616 0.35665 Eigenvalues --- 0.35725 0.35742 0.36014 0.36053 0.36258 Eigenvalues --- 0.36360 0.40131 0.41565 0.42021 0.42647 Eigenvalues --- 0.43007 0.43491 0.44481 0.45853 0.46487 Eigenvalues --- 0.46576 0.46822 0.47391 0.47770 0.47814 Eigenvalues --- 0.48127 0.49361 0.49936 0.50022 0.51840 Eigenvalues --- 0.52488 0.53590 0.54881 0.56377 0.61112 Eigenvalues --- 0.64334 0.65450 1.28262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.31288243D-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: 0.17951 0.82049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 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3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 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 0.000018 0.000004 NO Predicted change in Energy=-2.941062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705529 2.595686 2 9 0 -3.549864 -0.990139 1.769165 3 9 0 -6.992504 -0.954777 -1.395899 4 8 0 -0.814895 0.233606 -1.268206 5 7 0 -2.115221 2.018406 0.699903 6 7 0 1.554681 -1.054362 0.250362 7 7 0 -1.846378 2.725117 -0.422546 8 7 0 -3.654811 3.571696 0.625263 9 7 0 8.629484 0.996599 -1.668684 10 6 0 -1.513365 -0.223577 -0.136422 11 6 0 -0.879280 -1.582875 0.286744 12 6 0 -1.363354 0.816524 1.001556 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818252 -2.562408 -0.889780 15 6 0 0.488379 -1.411237 0.896976 16 6 0 -3.943182 -0.800836 0.488943 17 6 0 -3.470802 -0.251715 -1.767522 18 6 0 2.657452 -0.985967 1.075778 19 6 0 -5.286570 -0.982325 0.210836 20 6 0 -4.810219 -0.423489 -2.099744 21 6 0 -3.199278 2.529230 1.301089 22 6 0 2.415493 -1.303184 2.383779 23 6 0 -5.696057 -0.785859 -1.098645 24 6 0 3.952193 -0.574304 0.499654 25 6 0 -2.796609 3.644123 -0.421160 26 6 0 5.150544 -0.725492 1.208348 27 6 0 3.987694 -0.017275 -0.784465 28 6 0 6.355412 -0.321141 0.656537 29 6 0 5.187297 0.388567 -1.347596 30 6 0 6.376831 0.239172 -0.626061 31 6 0 7.622639 0.657826 -1.202982 32 1 0 -1.531811 -1.999887 1.058739 33 1 0 -0.308650 1.079691 1.102040 34 1 0 -1.729317 0.428586 1.951056 35 1 0 -0.158118 -2.178129 -1.668081 36 1 0 -1.813813 -2.713996 -1.313571 37 1 0 -0.436523 -3.528278 -0.550790 38 1 0 -1.009719 1.181078 -1.368033 39 1 0 -2.757251 0.025049 -2.533756 40 1 0 -5.983813 -1.264687 0.989153 41 1 0 -5.164373 -0.280478 -3.113273 42 1 0 -3.607936 2.119679 2.213443 43 1 0 3.100203 -1.310080 3.218783 44 1 0 -2.865134 4.390459 -1.199299 45 1 0 5.151555 -1.173577 2.195752 46 1 0 3.060964 0.095186 -1.334451 47 1 0 7.278856 -0.442917 1.211005 48 1 0 5.206615 0.821572 -2.341249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072904 3.500409 6.084414 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095126 4.807513 7 N 5.961442 4.637735 6.400910 2.826078 1.353370 8 N 7.157590 4.704239 5.976140 4.774221 2.188291 9 N 9.348761 12.810248 15.745756 9.483610 11.050023 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662635 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123557 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249748 3.613817 3.610372 2.745668 3.616522 18 C 2.534641 6.245925 9.961517 4.363349 5.652075 19 C 6.540924 2.333366 2.343623 4.864352 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589541 21 C 5.940791 3.567627 5.813830 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112155 5.864791 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620068 11.114148 5.148125 6.601194 25 C 7.097658 5.180860 6.301233 4.034390 2.089026 26 C 4.706722 8.722479 12.421284 6.529904 7.783240 27 C 4.968616 8.017622 11.037097 4.833406 6.602493 28 C 6.080643 9.989994 13.519647 7.444843 8.787889 29 C 6.287032 9.378327 12.253754 6.004718 7.757281 30 C 6.760105 10.285309 13.444601 7.220340 8.777175 31 C 8.191297 11.677940 14.705105 8.448444 10.014893 32 H 2.775942 2.365763 6.077555 3.304109 4.076249 33 H 3.336554 3.903168 7.419748 2.567140 2.075234 34 H 3.342408 2.315223 6.388814 3.352288 2.059572 35 H 4.387237 4.972919 6.948346 2.531349 5.200818 36 H 4.788421 3.935583 5.469961 3.112596 5.151752 37 H 3.828420 4.638667 7.093519 3.848328 5.928572 38 H 5.213351 4.583506 6.352666 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852561 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597330 4.752526 5.396527 42 H 5.819447 3.141930 5.825370 4.845640 2.128205 43 H 2.452851 6.813747 11.103345 6.151751 6.680137 44 H 8.044368 6.183160 6.756137 4.635477 3.129852 45 H 4.440704 8.713800 12.665939 7.041144 8.076655 46 H 4.896771 7.383319 10.108334 3.878896 5.884748 47 H 6.781882 10.856895 14.516532 8.491937 9.724610 48 H 7.107954 9.841429 12.363964 6.144568 8.018124 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690385 12.759202 0.000000 10 C 3.201986 2.981201 4.423805 10.330249 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546750 2.429837 3.603241 10.345019 1.548969 13 C 4.651252 3.361885 4.202522 11.777020 1.536031 14 C 3.033964 5.406779 6.925940 10.125855 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202350 4.384150 12.882472 2.574553 17 C 5.474631 3.648183 4.514171 12.164909 2.548105 18 C 1.379164 6.025081 7.798712 6.864970 4.409805 19 C 6.841744 5.097177 4.855254 14.181160 3.864371 20 C 6.814173 4.638002 4.972135 13.521393 3.842375 21 C 6.045352 2.199915 1.323248 12.291791 3.533650 22 C 2.313953 6.501247 7.981568 7.766927 4.790918 23 C 7.380049 5.253959 5.111441 14.447257 4.328620 24 C 2.457777 6.734988 8.664387 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794970 4.084960 26 C 3.735789 7.970158 9.815298 4.831764 6.816744 27 C 2.840064 6.456632 8.560136 4.832805 5.542939 28 C 4.873357 8.815524 10.740564 3.509202 7.909232 29 C 4.222725 7.469121 9.602466 3.510193 6.836705 30 C 5.068972 8.593166 10.644499 2.595228 7.918906 31 C 6.470232 9.723428 11.790420 1.159907 9.240184 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958301 2.719631 4.199309 9.358102 2.164170 34 H 3.984487 3.304807 3.917193 10.987717 2.197616 35 H 2.806592 5.333235 7.109626 9.343493 2.828949 36 H 4.067803 5.511708 6.830685 11.088601 2.770945 37 H 3.275210 6.411636 7.883534 10.193954 3.500334 38 H 3.767299 1.994492 4.084702 9.645656 1.934833 39 H 5.244922 3.546444 4.833603 11.460803 2.712246 40 H 7.577529 5.918598 5.380266 15.024180 4.726070 41 H 7.553716 5.223284 5.576259 13.927967 4.711129 42 H 6.370310 3.227705 2.152409 12.887462 3.924275 43 H 3.356420 7.349201 8.728591 7.731822 5.807142 44 H 7.161170 2.101088 2.150113 11.994368 4.924054 45 H 4.090997 8.427714 10.126013 5.633784 7.124794 46 H 2.470219 5.641818 7.812057 5.650901 4.739342 47 H 5.836341 9.796674 11.662131 3.491277 8.897574 48 H 4.855120 7.553119 9.741060 3.492709 7.149247 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406967 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455769 6.032741 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517368 7.019197 5.351657 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159808 6.697121 8.324843 6.588089 4.722603 27 C 5.223603 5.702526 7.005811 5.439293 4.124994 28 C 7.353196 7.809780 9.421980 7.673058 5.972285 29 C 6.584908 6.972280 8.273935 6.707046 5.509739 30 C 7.536858 7.930506 9.400819 7.725776 6.302171 31 C 8.917548 9.253823 10.702384 9.039725 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750656 3.881728 2.129997 3.627301 4.936290 40 H 5.162449 5.067567 3.424270 5.647787 6.474507 41 H 5.623022 5.708150 3.422477 5.388867 7.022416 42 H 4.986646 2.864443 3.751613 6.271704 5.565990 43 H 4.950511 5.418660 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338991 6.915970 8.606230 6.862066 4.846495 46 H 4.579267 5.054883 6.143984 4.723224 3.723811 47 H 8.289086 8.736009 10.413642 8.629525 6.866355 48 H 7.051655 7.371489 8.509384 7.060956 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150150 6.834373 4.228056 4.783235 22 C 6.653985 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768206 1.475717 9.252278 9.141087 25 C 4.679805 4.176695 7.309264 5.291819 4.839188 26 C 9.122449 9.132791 2.510165 10.487818 10.500069 27 C 8.070584 7.526655 2.483628 9.377308 8.904956 28 C 10.311122 10.121036 3.780564 11.669257 11.501255 29 C 9.388994 8.691892 3.763270 10.677544 10.058603 30 C 10.432043 9.925714 4.269778 11.757014 11.303139 31 C 11.779581 11.144973 5.705075 13.089562 12.511969 32 H 2.752654 3.847537 4.310249 3.981530 4.817572 33 H 4.137885 4.472833 3.614609 5.461303 5.724953 34 H 2.924116 4.162139 4.691568 4.203937 5.160133 35 H 4.569070 3.833385 4.108217 5.591180 4.990705 36 H 3.382817 3.002418 5.356051 4.169237 3.852653 37 H 4.562526 4.628515 4.322239 5.530362 5.582847 38 H 3.997692 2.875659 4.910849 5.046245 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408181 4.635773 7.084801 4.055943 5.149443 43 H 7.571039 8.316338 2.212137 8.915892 9.573272 44 H 5.564341 4.715876 8.036223 6.059590 5.269559 45 H 9.261014 9.534276 2.740454 10.626896 10.874321 46 H 7.292851 6.555292 2.672250 8.557468 7.925289 47 H 11.250939 11.156314 4.655166 12.616704 12.534240 48 H 9.713958 8.762344 4.630497 10.948703 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794001 8.842633 0.000000 24 C 7.836948 2.538235 9.782027 0.000000 25 C 2.090758 7.714243 5.337652 8.011827 0.000000 26 C 8.962217 3.032469 11.089392 1.400410 9.214449 27 C 7.904858 3.763396 9.719283 1.400180 7.717810 28 C 9.991604 4.412565 12.187475 2.421603 10.032161 29 C 9.051663 4.946522 10.949368 2.421763 8.671776 30 C 10.032952 5.208666 12.125537 2.794252 9.787118 31 C 11.264386 6.620029 13.397118 4.229573 10.866920 32 H 4.832398 4.221651 4.844493 5.693783 5.970315 33 H 3.239831 3.839519 6.111255 4.610137 3.884120 34 H 2.644985 4.512840 5.148843 5.949110 4.135965 35 H 6.342227 4.879198 5.738593 4.915892 6.512686 36 H 6.020579 5.792047 4.340014 6.411933 6.495226 37 H 6.910548 4.657975 5.956820 5.393536 7.551831 38 H 3.706196 5.655062 5.089516 5.584819 3.186870 39 H 4.601341 7.259727 3.369525 7.387655 4.190741 40 H 4.716434 8.514388 2.161245 9.971984 6.020272 41 H 5.589512 9.419017 2.144021 9.810778 5.315663 42 H 1.080335 6.930131 4.875687 8.206715 3.150129 43 H 7.622421 1.079864 9.812705 2.942944 8.518551 44 H 3.134926 8.552254 5.900722 8.602980 1.080376 45 H 9.178649 2.745576 11.343459 2.162023 9.655660 46 H 7.215349 4.024588 8.804388 2.146265 6.909429 47 H 10.891880 5.076195 13.183341 3.404404 10.994674 48 H 9.318892 5.884797 11.090363 3.404816 8.700870 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750894 4.818797 6.824261 6.056716 6.956182 34 H 7.015411 6.353430 8.221965 7.663045 8.508058 35 H 6.210144 4.757922 7.160889 5.938359 7.045191 36 H 7.669190 6.419481 8.737466 7.657845 8.733872 37 H 6.493496 5.652914 7.607480 6.899560 7.785958 38 H 6.944176 5.172112 7.784645 6.247520 7.483237 39 H 8.780653 6.968221 9.661183 8.040832 9.333628 40 H 11.149559 10.204544 12.379717 11.532014 12.556115 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263702 8.440830 10.375445 9.645407 10.549629 43 H 2.930442 4.299416 4.259048 5.300300 5.283872 44 H 9.809220 8.158520 10.519590 8.993263 10.147694 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270215 3.313880 0.000000 34 H 9.872162 2.594748 1.778499 0.000000 35 H 8.294525 3.058488 4.278975 4.728825 0.000000 36 H 10.021379 2.493457 4.742652 4.532190 1.775994 37 H 9.104884 2.475120 4.897099 4.856678 1.774472 38 H 8.649777 4.034890 2.569637 3.478565 3.478437 39 H 10.483963 4.302103 4.508540 4.618770 3.515520 40 H 13.915353 4.512835 6.141362 4.679014 6.467920 41 H 12.962920 5.792889 6.572440 6.160342 5.545471 42 H 11.829404 4.755466 3.633466 2.541231 6.740818 43 H 6.623979 5.157245 4.670320 5.287187 5.937306 44 H 11.132203 6.907460 4.774196 5.187606 7.119975 45 H 4.583851 6.829566 6.007268 7.069172 6.643114 46 H 4.598123 5.586615 4.273177 5.818290 3.954966 47 H 2.675286 8.948475 7.739539 9.080439 8.161414 48 H 2.675750 8.057725 6.506998 8.166117 6.183180 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143453 4.684450 2.397745 0.000000 40 H 4.979150 6.186089 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737420 2.494678 4.297680 42 H 6.246848 7.042603 4.523126 5.258045 4.312495 43 H 6.830868 5.624812 6.643509 8.317695 9.353751 44 H 7.182730 8.308135 3.710952 4.566094 6.818809 45 H 7.950131 6.656931 7.497084 9.292694 11.200920 46 H 5.626311 5.096668 4.213164 5.940949 9.436969 47 H 9.706076 8.494142 8.831154 10.722205 13.289956 48 H 7.927343 7.346560 6.302318 8.005915 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462229 7.600861 0.000000 44 H 5.546841 4.165933 9.359532 0.000000 45 H 11.636225 9.358127 2.296361 10.332094 0.000000 46 H 8.423864 7.820508 4.765319 7.320264 4.294493 47 H 13.174206 11.229160 4.716385 11.492242 2.455402 48 H 10.457912 10.006329 6.316239 8.899109 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692419176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271138539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000464 -0.000003143 -0.000002095 2 9 0.000000328 -0.000002081 -0.000000397 3 9 -0.000000286 0.000001770 0.000000306 4 8 -0.000000233 0.000001507 0.000000550 5 7 0.000000131 -0.000000836 0.000002986 6 7 -0.000000101 -0.000000395 -0.000001422 7 7 0.000000031 0.000000497 0.000003709 8 7 0.000000175 -0.000000750 0.000005112 9 7 -0.000000302 0.000001800 -0.000000355 10 6 -0.000000033 0.000000156 0.000000148 11 6 0.000000044 -0.000000354 -0.000001588 12 6 0.000000229 -0.000001217 0.000001336 13 6 -0.000000101 0.000000589 0.000000167 14 6 -0.000000210 0.000001058 -0.000002795 15 6 0.000000266 -0.000001089 -0.000001739 16 6 0.000000093 -0.000000539 -0.000000116 17 6 -0.000000326 0.000002151 0.000000491 18 6 0.000000120 -0.000001367 -0.000001648 19 6 0.000000031 -0.000000185 -0.000000053 20 6 -0.000000410 0.000002575 0.000000521 21 6 0.000000327 -0.000001515 0.000003720 22 6 0.000000439 -0.000002946 -0.000001815 23 6 -0.000000215 0.000001390 0.000000279 24 6 0.000000149 -0.000000697 -0.000001318 25 6 -0.000000031 0.000000565 0.000005002 26 6 0.000000294 -0.000001559 -0.000001713 27 6 -0.000000152 0.000000850 -0.000000754 28 6 0.000000107 -0.000000907 -0.000001535 29 6 -0.000000177 0.000001472 -0.000000403 30 6 -0.000000094 0.000000603 -0.000000842 31 6 -0.000000258 0.000001254 -0.000000545 32 1 0.000000175 -0.000001264 -0.000002003 33 1 0.000000223 -0.000001337 0.000001458 34 1 0.000000394 -0.000002322 0.000000938 35 1 -0.000000360 0.000001964 -0.000002462 36 1 -0.000000295 0.000001574 -0.000002791 37 1 -0.000000168 0.000000638 -0.000004032 38 1 -0.000000229 0.000001623 0.000001715 39 1 -0.000000486 0.000003054 0.000000667 40 1 0.000000174 -0.000001103 -0.000000257 41 1 -0.000000600 0.000003795 0.000000759 42 1 0.000000478 -0.000002602 0.000003313 43 1 0.000000617 -0.000003938 -0.000002042 44 1 -0.000000139 0.000001461 0.000005907 45 1 0.000000395 -0.000002747 -0.000002281 46 1 -0.000000263 0.000001497 -0.000000364 47 1 0.000000220 -0.000001610 -0.000001812 48 1 -0.000000439 0.000002658 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000021 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= -3.23D-11 DEPred=-2.94D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00224 0.00299 0.00348 0.00472 0.00590 Eigenvalues --- 0.00790 0.00960 0.01185 0.01485 0.01503 Eigenvalues --- 0.01732 0.01857 0.01946 0.02096 0.02104 Eigenvalues --- 0.02151 0.02165 0.02185 0.02197 0.02208 Eigenvalues --- 0.02213 0.02214 0.02220 0.02249 0.02259 Eigenvalues --- 0.02270 0.02279 0.02288 0.02333 0.02474 Eigenvalues --- 0.02515 0.02639 0.02783 0.03512 0.03900 Eigenvalues --- 0.04939 0.05134 0.05310 0.05561 0.05616 Eigenvalues --- 0.05687 0.05939 0.06498 0.06511 0.06895 Eigenvalues --- 0.07679 0.08263 0.08342 0.09304 0.12347 Eigenvalues --- 0.14345 0.15182 0.15528 0.15934 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16080 0.16155 0.16337 0.17091 Eigenvalues --- 0.17535 0.19318 0.20278 0.21932 0.22058 Eigenvalues --- 0.22784 0.22867 0.23304 0.23924 0.24009 Eigenvalues --- 0.24222 0.24784 0.24820 0.24994 0.25202 Eigenvalues --- 0.25318 0.25851 0.25997 0.26619 0.27253 Eigenvalues --- 0.28442 0.28952 0.29675 0.30565 0.31867 Eigenvalues --- 0.32407 0.32804 0.33145 0.34512 0.34547 Eigenvalues --- 0.34573 0.34686 0.34842 0.34882 0.35059 Eigenvalues --- 0.35465 0.35488 0.35554 0.35625 0.35643 Eigenvalues --- 0.35706 0.35755 0.36014 0.36061 0.36216 Eigenvalues --- 0.36375 0.40192 0.41572 0.42030 0.42679 Eigenvalues --- 0.42929 0.43497 0.44256 0.45817 0.46365 Eigenvalues --- 0.46709 0.46842 0.47423 0.47739 0.47827 Eigenvalues --- 0.48144 0.49173 0.49683 0.49954 0.51959 Eigenvalues --- 0.52479 0.53560 0.54915 0.56388 0.61125 Eigenvalues --- 0.64481 0.65296 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.18954233D-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: 0.80056 0.19944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 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0.00108 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.752479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705526 2.595687 2 9 0 -3.549865 -0.990143 1.769164 3 9 0 -6.992503 -0.954778 -1.395902 4 8 0 -0.814895 0.233609 -1.268204 5 7 0 -2.115224 2.018406 0.699906 6 7 0 1.554682 -1.054362 0.250362 7 7 0 -1.846379 2.725118 -0.422542 8 7 0 -3.654815 3.571694 0.625265 9 7 0 8.629486 0.996594 -1.668687 10 6 0 -1.513365 -0.223576 -0.136420 11 6 0 -0.879280 -1.582874 0.286745 12 6 0 -1.363355 0.816524 1.001558 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818251 -2.562406 -0.889780 15 6 0 0.488380 -1.411235 0.896977 16 6 0 -3.943182 -0.800838 0.488942 17 6 0 -3.470802 -0.251712 -1.767522 18 6 0 2.657453 -0.985966 1.075778 19 6 0 -5.286569 -0.982327 0.210834 20 6 0 -4.810217 -0.423487 -2.099745 21 6 0 -3.199282 2.529227 1.301090 22 6 0 2.415494 -1.303182 2.383779 23 6 0 -5.696056 -0.785859 -1.098647 24 6 0 3.952194 -0.574304 0.499654 25 6 0 -2.796611 3.644124 -0.421156 26 6 0 5.150544 -0.725487 1.208349 27 6 0 3.987696 -0.017281 -0.784468 28 6 0 6.355412 -0.321137 0.656538 29 6 0 5.187299 0.388559 -1.347600 30 6 0 6.376832 0.239170 -0.626063 31 6 0 7.622640 0.657822 -1.202985 32 1 0 -1.531810 -1.999887 1.058739 33 1 0 -0.308652 1.079692 1.102044 34 1 0 -1.729319 0.428585 1.951058 35 1 0 -0.158117 -2.178127 -1.668081 36 1 0 -1.813812 -2.713994 -1.313571 37 1 0 -0.436522 -3.528276 -0.550791 38 1 0 -1.009719 1.181080 -1.368029 39 1 0 -2.757250 0.025053 -2.533756 40 1 0 -5.983813 -1.264691 0.989150 41 1 0 -5.164371 -0.280474 -3.113274 42 1 0 -3.607941 2.119675 2.213443 43 1 0 3.100203 -1.310077 3.218784 44 1 0 -2.865135 4.390460 -1.199294 45 1 0 5.151555 -1.173566 2.195756 46 1 0 3.060966 0.095176 -1.334456 47 1 0 7.278856 -0.442909 1.211008 48 1 0 5.206617 0.821559 -2.341255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072902 3.500410 6.084414 2.958008 0.000000 6 N 2.560173 5.326094 8.704854 3.095126 4.807514 7 N 5.961439 4.637737 6.400911 2.826079 1.353370 8 N 7.157589 4.704240 5.976138 4.774220 2.188291 9 N 9.348761 12.810251 15.745755 9.483610 11.050028 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662634 2.938382 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123555 6.400158 2.821509 5.019270 15 C 1.745436 4.152764 7.837682 3.015302 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366611 17 C 6.249748 3.613817 3.610372 2.745668 3.616521 18 C 2.534641 6.245926 9.961517 4.363348 5.652076 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397920 4.108289 2.353728 4.133502 4.589540 21 C 5.940790 3.567628 5.813827 4.190040 1.340725 22 C 1.715843 6.005102 10.144840 5.112154 5.864791 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620070 11.114149 5.148124 6.601197 25 C 7.097656 5.180861 6.301233 4.034390 2.089026 26 C 4.706722 8.722480 12.421284 6.529903 7.783241 27 C 4.968616 8.017625 11.037097 4.833407 6.602500 28 C 6.080643 9.989996 13.519647 7.444843 8.787890 29 C 6.287032 9.378329 12.253753 6.004719 7.757288 30 C 6.760105 10.285311 13.444601 7.220340 8.777180 31 C 8.191297 11.677941 14.705105 8.448444 10.014898 32 H 2.775942 2.365762 6.077556 3.304109 4.076249 33 H 3.336551 3.903168 7.419748 2.567140 2.075234 34 H 3.342407 2.315224 6.388814 3.352288 2.059572 35 H 4.387237 4.972917 6.948345 2.531349 5.200818 36 H 4.788422 3.935580 5.469960 3.112597 5.151751 37 H 3.828421 4.638665 7.093518 3.848328 5.928572 38 H 5.213348 4.583506 6.352667 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852560 40 H 6.947508 2.570584 2.608060 5.835946 5.082162 41 H 8.350634 5.191191 2.597330 4.752527 5.396526 42 H 5.819447 3.141930 5.825366 4.845639 2.128205 43 H 2.452851 6.813748 11.103346 6.151749 6.680136 44 H 8.044365 6.183161 6.756137 4.635477 3.129852 45 H 4.440704 8.713801 12.665940 7.041142 8.076653 46 H 4.896771 7.383322 10.108334 3.878898 5.884758 47 H 6.781882 10.856896 14.516532 8.491936 9.724609 48 H 7.107955 9.841432 12.363964 6.144569 8.018133 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977091 2.255001 0.000000 9 N 7.611965 10.690389 12.759209 0.000000 10 C 3.201987 2.981201 4.423804 10.330251 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546752 2.429837 3.603241 10.345023 1.548969 13 C 4.651253 3.361886 4.202521 11.777021 1.536031 14 C 3.033963 5.406780 6.925939 10.125853 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202351 4.384150 12.882473 2.574552 17 C 5.474631 3.648183 4.514169 12.164908 2.548105 18 C 1.379164 6.025081 7.798714 6.864970 4.409805 19 C 6.841745 5.097178 4.855253 14.181161 3.864371 20 C 6.814173 4.638002 4.972132 13.521393 3.842375 21 C 6.045354 2.199915 1.323248 12.291797 3.533649 22 C 2.313953 6.501246 7.981568 7.766927 4.790917 23 C 7.380049 5.253960 5.111438 14.447257 4.328620 24 C 2.457777 6.734989 8.664391 5.389479 5.513614 25 C 6.438979 1.321936 1.355270 11.794975 4.084959 26 C 3.735789 7.970157 9.815299 4.831764 6.816744 27 C 2.840064 6.456638 8.560143 4.832805 5.542941 28 C 4.873357 8.815524 10.740566 3.509202 7.909233 29 C 4.222725 7.469128 9.602475 3.510193 6.836707 30 C 5.068972 8.593169 10.644505 2.595227 7.918908 31 C 6.470232 9.723432 11.790426 1.159907 9.240185 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958304 2.719631 4.199309 9.358107 2.164170 34 H 3.984490 3.304807 3.917193 10.987722 2.197616 35 H 2.806591 5.333236 7.109625 9.343491 2.828949 36 H 4.067802 5.511709 6.830684 11.088599 2.770945 37 H 3.275209 6.411637 7.883533 10.193951 3.500334 38 H 3.767299 1.994492 4.084702 9.645657 1.934833 39 H 5.244922 3.546443 4.833600 11.460802 2.712247 40 H 7.577530 5.918599 5.380266 15.024181 4.726070 41 H 7.553716 5.223284 5.576256 13.927965 4.711129 42 H 6.370312 3.227705 2.152409 12.887469 3.924275 43 H 3.356420 7.349199 8.728591 7.731822 5.807142 44 H 7.161171 2.101088 2.150113 11.994373 4.924054 45 H 4.090998 8.427710 10.126010 5.633784 7.124794 46 H 2.470218 5.641827 7.812067 5.650901 4.739345 47 H 5.836342 9.796673 11.662131 3.491277 8.897574 48 H 4.855120 7.553129 9.741071 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491973 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406969 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865580 5.831363 20 C 4.742550 4.799642 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517370 7.019198 5.351656 3.585573 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159808 6.697122 8.324843 6.588090 4.722603 27 C 5.223603 5.702531 7.005812 5.439290 4.124994 28 C 7.353196 7.809781 9.421980 7.673059 5.972286 29 C 6.584908 6.972286 8.273936 6.707043 5.509739 30 C 7.536858 7.930510 9.400820 7.725775 6.302171 31 C 8.917548 9.253827 10.702385 9.039724 7.719359 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754284 39 H 3.750657 3.881728 2.129997 3.627302 4.936290 40 H 5.162448 5.067567 3.424270 5.647785 6.474508 41 H 5.623023 5.708150 3.422477 5.388868 7.022416 42 H 4.986645 2.864443 3.751611 6.271702 5.565991 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338992 6.915968 8.606230 6.862069 4.846495 46 H 4.579266 5.054891 6.143985 4.723219 3.723811 47 H 8.289087 8.736009 10.413642 8.629526 6.866356 48 H 7.051654 7.371497 8.509386 7.060951 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150148 6.834375 4.228054 4.783233 22 C 6.653985 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768205 1.475717 9.252278 9.141087 25 C 4.679806 4.176694 7.309265 5.291819 4.839186 26 C 9.122449 9.132791 2.510165 10.487818 10.500069 27 C 8.070586 7.526655 2.483629 9.377309 8.904955 28 C 10.311123 10.121036 3.780564 11.669257 11.501255 29 C 9.388996 8.691892 3.763270 10.677545 10.058602 30 C 10.432044 9.925713 4.269778 11.757014 11.303138 31 C 11.779582 11.144972 5.705075 13.089563 12.511968 32 H 2.752654 3.847538 4.310249 3.981531 4.817573 33 H 4.137885 4.472832 3.614611 5.461303 5.724953 34 H 2.924116 4.162139 4.691570 4.203937 5.160132 35 H 4.569069 3.833385 4.108217 5.591179 4.990704 36 H 3.382815 3.002419 5.356050 4.169235 3.852653 37 H 4.562525 4.628516 4.322239 5.530361 5.582848 38 H 3.997693 2.875660 4.910848 5.046245 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408179 4.635770 7.084804 4.055940 5.149440 43 H 7.571040 8.316338 2.212137 8.915892 9.573272 44 H 5.564341 4.715875 8.036223 6.059591 5.269558 45 H 9.261014 9.534276 2.740455 10.626896 10.874321 46 H 7.292853 6.555292 2.672250 8.557469 7.925289 47 H 11.250939 11.156314 4.655166 12.616705 12.534239 48 H 9.713960 8.762344 4.630497 10.948704 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836952 2.538236 9.782027 0.000000 25 C 2.090758 7.714242 5.337651 8.011829 0.000000 26 C 8.962218 3.032469 11.089392 1.400410 9.214448 27 C 7.904865 3.763396 9.719283 1.400180 7.717817 28 C 9.991607 4.412565 12.187475 2.421603 10.032161 29 C 9.051671 4.946522 10.949368 2.421763 8.671783 30 C 10.032957 5.208666 12.125537 2.794253 9.787122 31 C 11.264393 6.620029 13.397118 4.229573 10.866925 32 H 4.832398 4.221651 4.844494 5.693783 5.970315 33 H 3.239832 3.839519 6.111255 4.610140 3.884120 34 H 2.644986 4.512841 5.148843 5.949113 4.135965 35 H 6.342227 4.879198 5.738591 4.915891 6.512686 36 H 6.020577 5.792048 4.340013 6.411933 6.495226 37 H 6.910547 4.657976 5.956820 5.393534 7.551831 38 H 3.706195 5.655060 5.089516 5.584818 3.186869 39 H 4.601339 7.259727 3.369525 7.387655 4.190739 40 H 4.716433 8.514389 2.161245 9.971985 6.020272 41 H 5.589509 9.419017 2.144021 9.810777 5.315661 42 H 1.080335 6.930132 4.875684 8.206720 3.150129 43 H 7.622422 1.079864 9.812706 2.942944 8.518550 44 H 3.134926 8.552252 5.900722 8.602982 1.080376 45 H 9.178648 2.745575 11.343460 2.162023 9.655657 46 H 7.215359 4.024589 8.804389 2.146265 6.909440 47 H 10.891881 5.076195 13.183341 3.404404 10.994673 48 H 9.318903 5.884798 11.090363 3.404816 8.700880 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750895 4.818805 6.824262 6.056724 6.956187 34 H 7.015412 6.353436 8.221967 7.663051 8.508062 35 H 6.210145 4.757919 7.160889 5.938355 7.045189 36 H 7.669191 6.419478 8.737466 7.657842 8.733871 37 H 6.493497 5.652910 7.607480 6.899555 7.785956 38 H 6.944174 5.172114 7.784644 6.247522 7.483238 39 H 8.780653 6.968220 9.661182 8.040831 9.333627 40 H 11.149560 10.204545 12.379718 11.532016 12.556117 41 H 11.192494 9.447377 12.120996 10.522466 11.817598 42 H 9.263705 8.440838 10.375449 9.645416 10.549635 43 H 2.930442 4.299417 4.259048 5.300301 5.283873 44 H 9.809219 8.158527 10.519590 8.993270 10.147698 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270220 3.313879 0.000000 34 H 9.872167 2.594748 1.778499 0.000000 35 H 8.294523 3.058488 4.278976 4.728825 0.000000 36 H 10.021377 2.493457 4.742652 4.532189 1.775994 37 H 9.104881 2.475120 4.897100 4.856678 1.774472 38 H 8.649778 4.034890 2.569637 3.478565 3.478438 39 H 10.483962 4.302105 4.508540 4.618770 3.515521 40 H 13.915354 4.512836 6.141362 4.679014 6.467919 41 H 12.962919 5.792890 6.572439 6.160342 5.545471 42 H 11.829411 4.755465 3.633467 2.541231 6.740817 43 H 6.623979 5.157245 4.670319 5.287188 5.937307 44 H 11.132207 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829567 6.007266 7.069172 6.643117 46 H 4.598122 5.586615 4.273187 5.818298 3.954960 47 H 2.675286 8.948475 7.739539 9.080440 8.161416 48 H 2.675750 8.057724 6.507007 8.166125 6.183175 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143455 4.684451 2.397745 0.000000 40 H 4.979148 6.186087 6.023264 4.948233 0.000000 41 H 4.515218 6.282285 4.737421 2.494678 4.297680 42 H 6.246846 7.042602 4.523125 5.258042 4.312493 43 H 6.830869 5.624813 6.643506 8.317694 9.353752 44 H 7.182730 8.308135 3.710951 4.566093 6.818810 45 H 7.950134 6.656935 7.497081 9.292694 11.200921 46 H 5.626307 5.096661 4.213168 5.940949 9.436970 47 H 9.706077 8.494144 8.831152 10.722204 13.289956 48 H 7.927338 7.346553 6.302322 8.005914 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462229 7.600863 0.000000 44 H 5.546839 4.165933 9.359530 0.000000 45 H 11.636225 9.358126 2.296359 10.332090 0.000000 46 H 8.423863 7.820518 4.765320 7.320274 4.294493 47 H 13.174206 11.229162 4.716385 11.492240 2.455402 48 H 10.457910 10.006339 6.316240 8.899119 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692129987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270849329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3014 2440. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003171 -0.000002099 2 9 0.000000327 -0.000002063 -0.000000386 3 9 -0.000000286 0.000001776 0.000000311 4 8 -0.000000243 0.000001492 0.000000551 5 7 0.000000095 -0.000000820 0.000003007 6 7 -0.000000146 -0.000000391 -0.000001397 7 7 -0.000000013 0.000000432 0.000003668 8 7 0.000000237 -0.000000725 0.000005151 9 7 -0.000000297 0.000001824 -0.000000348 10 6 -0.000000023 0.000000142 0.000000155 11 6 0.000000044 -0.000000345 -0.000001577 12 6 0.000000231 -0.000001222 0.000001337 13 6 -0.000000105 0.000000585 0.000000163 14 6 -0.000000209 0.000001062 -0.000002798 15 6 0.000000304 -0.000001057 -0.000001766 16 6 0.000000097 -0.000000528 -0.000000134 17 6 -0.000000305 0.000002135 0.000000511 18 6 0.000000087 -0.000001371 -0.000001681 19 6 0.000000033 -0.000000165 -0.000000040 20 6 -0.000000406 0.000002563 0.000000510 21 6 0.000000357 -0.000001507 0.000003730 22 6 0.000000446 -0.000002961 -0.000001788 23 6 -0.000000228 0.000001385 0.000000277 24 6 0.000000166 -0.000000705 -0.000001318 25 6 -0.000000064 0.000000579 0.000004985 26 6 0.000000328 -0.000001617 -0.000001726 27 6 -0.000000149 0.000000913 -0.000000769 28 6 0.000000115 -0.000000927 -0.000001611 29 6 -0.000000142 0.000001521 -0.000000350 30 6 -0.000000086 0.000000616 -0.000000840 31 6 -0.000000312 0.000001220 -0.000000527 32 1 0.000000180 -0.000001268 -0.000002002 33 1 0.000000227 -0.000001343 0.000001459 34 1 0.000000395 -0.000002312 0.000000937 35 1 -0.000000362 0.000001959 -0.000002460 36 1 -0.000000293 0.000001572 -0.000002792 37 1 -0.000000167 0.000000637 -0.000004035 38 1 -0.000000238 0.000001627 0.000001698 39 1 -0.000000479 0.000003042 0.000000658 40 1 0.000000170 -0.000001090 -0.000000255 41 1 -0.000000598 0.000003783 0.000000756 42 1 0.000000492 -0.000002586 0.000003316 43 1 0.000000626 -0.000003939 -0.000002036 44 1 -0.000000141 0.000001457 0.000005900 45 1 0.000000394 -0.000002794 -0.000002295 46 1 -0.000000278 0.000001531 -0.000000345 47 1 0.000000217 -0.000001651 -0.000001828 48 1 -0.000000451 0.000002704 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000063 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= 3.32D-11 DEPred=-1.75D-12 R=-1.89D+01 Trust test=-1.89D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00309 0.00372 0.00467 0.00626 Eigenvalues --- 0.00806 0.00978 0.01184 0.01499 0.01509 Eigenvalues --- 0.01737 0.01872 0.01950 0.02099 0.02104 Eigenvalues --- 0.02150 0.02165 0.02191 0.02198 0.02209 Eigenvalues --- 0.02214 0.02216 0.02223 0.02249 0.02258 Eigenvalues --- 0.02274 0.02280 0.02288 0.02335 0.02471 Eigenvalues --- 0.02515 0.02656 0.02782 0.03639 0.03905 Eigenvalues --- 0.04941 0.05117 0.05348 0.05605 0.05619 Eigenvalues --- 0.05690 0.05977 0.06505 0.06532 0.06849 Eigenvalues --- 0.07664 0.08281 0.08319 0.09308 0.12344 Eigenvalues --- 0.14574 0.15160 0.15472 0.15920 0.15969 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16083 0.16158 0.16353 0.17079 Eigenvalues --- 0.17530 0.19375 0.20424 0.21977 0.22194 Eigenvalues --- 0.22778 0.23097 0.23315 0.23928 0.23988 Eigenvalues --- 0.24246 0.24800 0.24816 0.24973 0.25147 Eigenvalues --- 0.25311 0.25854 0.26032 0.26635 0.27418 Eigenvalues --- 0.28438 0.29032 0.29696 0.30423 0.31877 Eigenvalues --- 0.32453 0.32723 0.33576 0.34515 0.34546 Eigenvalues --- 0.34563 0.34681 0.34758 0.34871 0.35119 Eigenvalues --- 0.35453 0.35489 0.35552 0.35626 0.35663 Eigenvalues --- 0.35730 0.35757 0.36007 0.36065 0.36280 Eigenvalues --- 0.36344 0.40215 0.41582 0.42057 0.42681 Eigenvalues --- 0.42967 0.43498 0.44508 0.45855 0.46535 Eigenvalues --- 0.46757 0.46815 0.47385 0.47735 0.47830 Eigenvalues --- 0.48142 0.49372 0.49899 0.49986 0.51928 Eigenvalues --- 0.52471 0.53579 0.54905 0.56388 0.61141 Eigenvalues --- 0.64447 0.65523 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.12750053D-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: 0.20992 0.79008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 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0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 -0.00000 0.00000 -0.00000 2.25094 A60 2.06835 0.00000 -0.00000 0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 -0.00000 2.12127 A64 2.08434 0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 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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=-5.979245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705530 2.595685 2 9 0 -3.549864 -0.990138 1.769165 3 9 0 -6.992505 -0.954776 -1.395899 4 8 0 -0.814895 0.233606 -1.268206 5 7 0 -2.115221 2.018405 0.699903 6 7 0 1.554681 -1.054363 0.250361 7 7 0 -1.846378 2.725116 -0.422546 8 7 0 -3.654810 3.571695 0.625264 9 7 0 8.629484 0.996602 -1.668683 10 6 0 -1.513365 -0.223577 -0.136422 11 6 0 -0.879280 -1.582876 0.286744 12 6 0 -1.363353 0.816523 1.001556 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818252 -2.562408 -0.889781 15 6 0 0.488379 -1.411238 0.896976 16 6 0 -3.943182 -0.800835 0.488943 17 6 0 -3.470802 -0.251715 -1.767522 18 6 0 2.657452 -0.985968 1.075778 19 6 0 -5.286570 -0.982324 0.210836 20 6 0 -4.810219 -0.423489 -2.099744 21 6 0 -3.199276 2.529230 1.301089 22 6 0 2.415493 -1.303186 2.383779 23 6 0 -5.696057 -0.785858 -1.098645 24 6 0 3.952193 -0.574305 0.499654 25 6 0 -2.796609 3.644123 -0.421159 26 6 0 5.150543 -0.725490 1.208348 27 6 0 3.987694 -0.017277 -0.784466 28 6 0 6.355411 -0.321139 0.656538 29 6 0 5.187297 0.388565 -1.347596 30 6 0 6.376831 0.239173 -0.626061 31 6 0 7.622639 0.657827 -1.202982 32 1 0 -1.531811 -1.999887 1.058739 33 1 0 -0.308650 1.079691 1.102039 34 1 0 -1.729315 0.428585 1.951056 35 1 0 -0.158118 -2.178130 -1.668081 36 1 0 -1.813813 -2.713996 -1.313571 37 1 0 -0.436524 -3.528279 -0.550790 38 1 0 -1.009719 1.181077 -1.368033 39 1 0 -2.757251 0.025048 -2.533757 40 1 0 -5.983813 -1.264685 0.989154 41 1 0 -5.164373 -0.280477 -3.113273 42 1 0 -3.607934 2.119679 2.213444 43 1 0 3.100203 -1.310082 3.218783 44 1 0 -2.865134 4.390458 -1.199298 45 1 0 5.151555 -1.173574 2.195753 46 1 0 3.060964 0.095183 -1.334453 47 1 0 7.278855 -0.442913 1.211007 48 1 0 5.206615 0.821569 -2.341250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072904 3.500408 6.084414 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095126 4.807512 7 N 5.961442 4.637734 6.400909 2.826079 1.353370 8 N 7.157590 4.704238 5.976139 4.774221 2.188291 9 N 9.348760 12.810248 15.745755 9.483609 11.050021 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371602 2.391991 3.829814 12 C 3.662635 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123558 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245924 9.961517 4.363349 5.652074 19 C 6.540924 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108289 2.353728 4.133502 4.589541 21 C 5.940790 3.567626 5.813830 4.190041 1.340725 22 C 1.715843 6.005100 10.144840 5.112155 5.864791 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620068 11.114148 5.148124 6.601194 25 C 7.097658 5.180858 6.301232 4.034390 2.089026 26 C 4.706722 8.722479 12.421284 6.529904 7.783239 27 C 4.968616 8.017622 11.037097 4.833406 6.602493 28 C 6.080643 9.989994 13.519647 7.444843 8.787887 29 C 6.287032 9.378327 12.253754 6.004717 7.757281 30 C 6.760105 10.285309 13.444601 7.220340 8.777174 31 C 8.191297 11.677939 14.705105 8.448443 10.014891 32 H 2.775942 2.365763 6.077555 3.304109 4.076249 33 H 3.336554 3.903168 7.419748 2.567140 2.075234 34 H 3.342408 2.315223 6.388815 3.352288 2.059571 35 H 4.387236 4.972919 6.948346 2.531349 5.200818 36 H 4.788421 3.935584 5.469961 3.112595 5.151751 37 H 3.828420 4.638668 7.093519 3.848328 5.928572 38 H 5.213351 4.583506 6.352666 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852561 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752526 5.396527 42 H 5.819447 3.141929 5.825370 4.845640 2.128205 43 H 2.452851 6.813746 11.103345 6.151751 6.680136 44 H 8.044368 6.183159 6.756135 4.635478 3.129852 45 H 4.440704 8.713800 12.665939 7.041143 8.076653 46 H 4.896771 7.383320 10.108334 3.878896 5.884749 47 H 6.781882 10.856895 14.516531 8.491936 9.724607 48 H 7.107954 9.841429 12.363964 6.144567 8.018124 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690383 12.759200 0.000000 10 C 3.201986 2.981200 4.423805 10.330249 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546749 2.429837 3.603241 10.345017 1.548969 13 C 4.651252 3.361884 4.202522 11.777020 1.536031 14 C 3.033964 5.406779 6.925940 10.125856 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202348 4.384149 12.882471 2.574552 17 C 5.474631 3.648183 4.514172 12.164908 2.548105 18 C 1.379164 6.025081 7.798712 6.864970 4.409805 19 C 6.841744 5.097176 4.855253 14.181160 3.864371 20 C 6.814172 4.638001 4.972136 13.521393 3.842375 21 C 6.045352 2.199915 1.323248 12.291788 3.533650 22 C 2.313953 6.501247 7.981568 7.766927 4.790917 23 C 7.380049 5.253958 5.111440 14.447257 4.328620 24 C 2.457777 6.734988 8.664387 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794969 4.084960 26 C 3.735789 7.970157 9.815296 4.831764 6.816744 27 C 2.840064 6.456632 8.560136 4.832805 5.542939 28 C 4.873357 8.815523 10.740562 3.509202 7.909232 29 C 4.222726 7.469121 9.602466 3.510193 6.836705 30 C 5.068972 8.593165 10.644498 2.595227 7.918906 31 C 6.470233 9.723427 11.790418 1.159907 9.240183 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958301 2.719631 4.199309 9.358100 2.164170 34 H 3.984487 3.304806 3.917192 10.987715 2.197616 35 H 2.806592 5.333236 7.109626 9.343494 2.828949 36 H 4.067803 5.511708 6.830685 11.088602 2.770945 37 H 3.275210 6.411636 7.883534 10.193955 3.500334 38 H 3.767299 1.994492 4.084703 9.645655 1.934833 39 H 5.244922 3.546444 4.833604 11.460803 2.712247 40 H 7.577529 5.918596 5.380265 15.024179 4.726070 41 H 7.553716 5.223284 5.576260 13.927966 4.711129 42 H 6.370309 3.227705 2.152409 12.887460 3.924276 43 H 3.356420 7.349201 8.728590 7.731822 5.807142 44 H 7.161170 2.101089 2.150113 11.994367 4.924054 45 H 4.090997 8.427712 10.126010 5.633784 7.124794 46 H 2.470218 5.641819 7.812058 5.650901 4.739343 47 H 5.836342 9.796672 11.662128 3.491277 8.897573 48 H 4.855120 7.553120 9.741060 3.492709 7.149247 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406966 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865582 5.831362 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455769 6.032741 5.411967 22 C 3.915522 4.547899 6.180639 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517367 7.019197 5.351657 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171329 26 C 6.159808 6.697119 8.324842 6.588090 4.722603 27 C 5.223603 5.702525 7.005811 5.439293 4.124994 28 C 7.353196 7.809778 9.421980 7.673059 5.972286 29 C 6.584908 6.972279 8.273934 6.707046 5.509739 30 C 7.536858 7.930505 9.400819 7.725777 6.302171 31 C 8.917548 9.253821 10.702384 9.039726 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745627 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754285 39 H 3.750656 3.881729 2.129997 3.627300 4.936290 40 H 5.162449 5.067567 3.424270 5.647787 6.474507 41 H 5.623022 5.708150 3.422477 5.388867 7.022415 42 H 4.986645 2.864443 3.751614 6.271704 5.565990 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880297 7.254508 7.021403 45 H 6.338992 6.915968 8.606230 6.862068 4.846495 46 H 4.579267 5.054883 6.143984 4.723223 3.723811 47 H 8.289087 8.736007 10.413641 8.629526 6.866356 48 H 7.051655 7.371489 8.509384 7.060955 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150151 6.834372 4.228055 4.783236 22 C 6.653985 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768205 1.475717 9.252277 9.141087 25 C 4.679804 4.176695 7.309264 5.291817 4.839187 26 C 9.122448 9.132791 2.510165 10.487818 10.500069 27 C 8.070584 7.526654 2.483629 9.377308 8.904955 28 C 10.311122 10.121036 3.780564 11.669256 11.501255 29 C 9.388994 8.691892 3.763270 10.677544 10.058602 30 C 10.432043 9.925713 4.269778 11.757013 11.303138 31 C 11.779580 11.144972 5.705075 13.089562 12.511969 32 H 2.752654 3.847537 4.310249 3.981531 4.817572 33 H 4.137885 4.472833 3.614608 5.461303 5.724953 34 H 2.924116 4.162140 4.691567 4.203937 5.160133 35 H 4.569070 3.833385 4.108217 5.591180 4.990705 36 H 3.382817 3.002418 5.356051 4.169238 3.852653 37 H 4.562526 4.628515 4.322240 5.530362 5.582847 38 H 3.997692 2.875659 4.910849 5.046244 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408181 4.635774 7.084800 4.055943 5.149444 43 H 7.571039 8.316338 2.212137 8.915891 9.573272 44 H 5.564339 4.715876 8.036223 6.059589 5.269558 45 H 9.261014 9.534276 2.740454 10.626896 10.874321 46 H 7.292851 6.555292 2.672250 8.557468 7.925289 47 H 11.250938 11.156314 4.655166 12.616704 12.534239 48 H 9.713958 8.762344 4.630497 10.948703 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794001 8.842633 0.000000 24 C 7.836947 2.538236 9.782027 0.000000 25 C 2.090758 7.714243 5.337651 8.011826 0.000000 26 C 8.962214 3.032469 11.089391 1.400410 9.214448 27 C 7.904858 3.763396 9.719283 1.400180 7.717811 28 C 9.991602 4.412565 12.187474 2.421603 10.032159 29 C 9.051663 4.946522 10.949368 2.421763 8.671776 30 C 10.032950 5.208666 12.125537 2.794252 9.787117 31 C 11.264384 6.620029 13.397118 4.229573 10.866919 32 H 4.832398 4.221651 4.844493 5.693783 5.970315 33 H 3.239831 3.839519 6.111255 4.610136 3.884120 34 H 2.644985 4.512839 5.148844 5.949109 4.135965 35 H 6.342228 4.879198 5.738593 4.915892 6.512686 36 H 6.020579 5.792047 4.340015 6.411934 6.495226 37 H 6.910547 4.657976 5.956820 5.393536 7.551831 38 H 3.706196 5.655062 5.089515 5.584818 3.186870 39 H 4.601342 7.259727 3.369525 7.387655 4.190742 40 H 4.716433 8.514388 2.161245 9.971984 6.020270 41 H 5.589513 9.419017 2.144021 9.810777 5.315663 42 H 1.080335 6.930129 4.875688 8.206714 3.150129 43 H 7.622421 1.079864 9.812705 2.942944 8.518551 44 H 3.134926 8.552254 5.900721 8.602980 1.080376 45 H 9.178646 2.745576 11.343459 2.162023 9.655658 46 H 7.215350 4.024588 8.804388 2.146265 6.909431 47 H 10.891877 5.076195 13.183340 3.404404 10.994672 48 H 9.318892 5.884797 11.090363 3.404816 8.700871 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750893 4.818797 6.824258 6.056715 6.956180 34 H 7.015409 6.353430 8.221963 7.663044 8.508056 35 H 6.210145 4.757922 7.160890 5.938359 7.045191 36 H 7.669191 6.419481 8.737467 7.657845 8.733872 37 H 6.493498 5.652915 7.607482 6.899560 7.785959 38 H 6.944175 5.172112 7.784645 6.247520 7.483236 39 H 8.780653 6.968220 9.661182 8.040831 9.333628 40 H 11.149559 10.204544 12.379716 11.532014 12.556115 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263700 8.440830 10.375442 9.645406 10.549626 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809219 8.158521 10.519588 8.993264 10.147694 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270213 3.313880 0.000000 34 H 9.872160 2.594748 1.778499 0.000000 35 H 8.294525 3.058488 4.278975 4.728825 0.000000 36 H 10.021379 2.493457 4.742652 4.532190 1.775994 37 H 9.104885 2.475120 4.897099 4.856678 1.774472 38 H 8.649776 4.034890 2.569637 3.478565 3.478437 39 H 10.483963 4.302103 4.508540 4.618770 3.515520 40 H 13.915353 4.512836 6.141362 4.679014 6.467921 41 H 12.962920 5.792889 6.572440 6.160343 5.545471 42 H 11.829401 4.755466 3.633466 2.541231 6.740818 43 H 6.623979 5.157245 4.670320 5.287186 5.937306 44 H 11.132202 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829566 6.007266 7.069170 6.643115 46 H 4.598123 5.586615 4.273177 5.818290 3.954965 47 H 2.675286 8.948475 7.739537 9.080436 8.161416 48 H 2.675750 8.057725 6.506997 8.166117 6.183180 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143452 4.684449 2.397745 0.000000 40 H 4.979151 6.186090 6.023263 4.948233 0.000000 41 H 4.515217 6.282283 4.737420 2.494678 4.297680 42 H 6.246848 7.042603 4.523126 5.258046 4.312494 43 H 6.830868 5.624813 6.643509 8.317695 9.353751 44 H 7.182729 8.308135 3.710952 4.566095 6.818807 45 H 7.950133 6.656933 7.497083 9.292694 11.200920 46 H 5.626311 5.096667 4.213164 5.940949 9.436969 47 H 9.706077 8.494145 8.831153 10.722205 13.289955 48 H 7.927342 7.346560 6.302318 8.005915 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046252 0.000000 43 H 10.462229 7.600860 0.000000 44 H 5.546840 4.165933 9.359532 0.000000 45 H 11.636225 9.358123 2.296360 10.332092 0.000000 46 H 8.423864 7.820509 4.765319 7.320266 4.294493 47 H 13.174206 11.229156 4.716385 11.492240 2.455402 48 H 10.457911 10.006328 6.316239 8.899110 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692989548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271708892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 793. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2293 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 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 0.000000433 -0.000003123 -0.000002092 2 9 0.000000317 -0.000002127 -0.000000405 3 9 -0.000000290 0.000001751 0.000000282 4 8 -0.000000229 0.000001535 0.000000543 5 7 0.000000122 -0.000000837 0.000003008 6 7 -0.000000085 -0.000000439 -0.000001402 7 7 0.000000126 0.000000606 0.000003807 8 7 0.000000146 -0.000000788 0.000005025 9 7 -0.000000187 0.000001769 -0.000000435 10 6 -0.000000038 0.000000136 0.000000136 11 6 0.000000058 -0.000000368 -0.000001565 12 6 0.000000222 -0.000001206 0.000001338 13 6 -0.000000113 0.000000588 0.000000181 14 6 -0.000000212 0.000001064 -0.000002791 15 6 0.000000249 -0.000001059 -0.000001750 16 6 0.000000113 -0.000000526 -0.000000126 17 6 -0.000000327 0.000002194 0.000000509 18 6 0.000000130 -0.000001367 -0.000001655 19 6 0.000000042 -0.000000240 -0.000000053 20 6 -0.000000404 0.000002611 0.000000513 21 6 0.000000283 -0.000001595 0.000003661 22 6 0.000000442 -0.000002914 -0.000001828 23 6 -0.000000214 0.000001386 0.000000287 24 6 0.000000096 -0.000000679 -0.000001331 25 6 -0.000000043 0.000000601 0.000005022 26 6 0.000000351 -0.000001500 -0.000001675 27 6 -0.000000117 0.000000844 -0.000000807 28 6 0.000000142 -0.000000802 -0.000001693 29 6 -0.000000044 0.000001400 -0.000000341 30 6 0.000000009 0.000000620 -0.000000883 31 6 -0.000000610 0.000001177 -0.000000368 32 1 0.000000178 -0.000001266 -0.000002007 33 1 0.000000226 -0.000001337 0.000001467 34 1 0.000000388 -0.000002332 0.000000944 35 1 -0.000000361 0.000001968 -0.000002467 36 1 -0.000000296 0.000001570 -0.000002793 37 1 -0.000000164 0.000000638 -0.000004036 38 1 -0.000000222 0.000001620 0.000001723 39 1 -0.000000484 0.000003081 0.000000672 40 1 0.000000174 -0.000001126 -0.000000261 41 1 -0.000000599 0.000003809 0.000000765 42 1 0.000000454 -0.000002627 0.000003310 43 1 0.000000625 -0.000003934 -0.000002036 44 1 -0.000000125 0.000001461 0.000005921 45 1 0.000000381 -0.000002734 -0.000002250 46 1 -0.000000268 0.000001482 -0.000000362 47 1 0.000000179 -0.000001606 -0.000001808 48 1 -0.000000455 0.000002621 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000106 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= 0.00D+00 DEPred=-5.98D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.71D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00195 0.00278 0.00295 0.00524 0.00713 Eigenvalues --- 0.00863 0.00958 0.01242 0.01479 0.01511 Eigenvalues --- 0.01721 0.01841 0.01970 0.02096 0.02108 Eigenvalues --- 0.02153 0.02166 0.02184 0.02196 0.02201 Eigenvalues --- 0.02210 0.02215 0.02221 0.02249 0.02259 Eigenvalues --- 0.02273 0.02285 0.02298 0.02332 0.02473 Eigenvalues --- 0.02513 0.02646 0.02781 0.03483 0.03890 Eigenvalues --- 0.04931 0.05197 0.05289 0.05553 0.05617 Eigenvalues --- 0.05686 0.05911 0.06490 0.06502 0.06933 Eigenvalues --- 0.07687 0.08263 0.08399 0.09304 0.12393 Eigenvalues --- 0.14210 0.15149 0.15503 0.15928 0.15973 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16028 0.16080 0.16162 0.16336 0.17061 Eigenvalues --- 0.17472 0.19323 0.19968 0.21872 0.22038 Eigenvalues --- 0.22804 0.22816 0.23297 0.23891 0.23968 Eigenvalues --- 0.24227 0.24738 0.24831 0.24986 0.25222 Eigenvalues --- 0.25481 0.25850 0.26097 0.26622 0.27212 Eigenvalues --- 0.28444 0.28958 0.29666 0.30572 0.31839 Eigenvalues --- 0.32351 0.32875 0.33230 0.34512 0.34546 Eigenvalues --- 0.34575 0.34683 0.34871 0.34878 0.35112 Eigenvalues --- 0.35473 0.35487 0.35547 0.35640 0.35641 Eigenvalues --- 0.35709 0.35782 0.36014 0.36080 0.36206 Eigenvalues --- 0.36418 0.40082 0.41527 0.42115 0.42662 Eigenvalues --- 0.42880 0.43495 0.44221 0.45795 0.46444 Eigenvalues --- 0.46735 0.46870 0.47430 0.47766 0.47855 Eigenvalues --- 0.48146 0.49156 0.49585 0.49967 0.52008 Eigenvalues --- 0.52464 0.53542 0.54968 0.56392 0.61136 Eigenvalues --- 0.64732 0.65263 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.23612967D-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: 0.41556 0.58444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 0.00000 -0.00000 0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.571058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705514 2.595693 2 9 0 -3.549870 -0.990148 1.769161 3 9 0 -6.992497 -0.954788 -1.395917 4 8 0 -0.814892 0.233615 -1.268195 5 7 0 -2.115230 2.018409 0.699911 6 7 0 1.554683 -1.054356 0.250365 7 7 0 -1.846379 2.725125 -0.422533 8 7 0 -3.654831 3.571688 0.625257 9 7 0 8.629488 0.996574 -1.668701 10 6 0 -1.513365 -0.223571 -0.136414 11 6 0 -0.879279 -1.582868 0.286753 12 6 0 -1.363361 0.816528 1.001566 13 6 0 -2.998598 -0.432828 -0.467603 14 6 0 -0.818249 -2.562402 -0.889771 15 6 0 0.488381 -1.411227 0.896983 16 6 0 -3.943183 -0.800841 0.488938 17 6 0 -3.470796 -0.251710 -1.767522 18 6 0 2.657454 -0.985960 1.075780 19 6 0 -5.286569 -0.982335 0.210825 20 6 0 -4.810210 -0.423488 -2.099751 21 6 0 -3.199298 2.529223 1.301085 22 6 0 2.415497 -1.303172 2.383783 23 6 0 -5.696052 -0.785865 -1.098657 24 6 0 3.952196 -0.574302 0.499653 25 6 0 -2.796617 3.644125 -0.421155 26 6 0 5.150548 -0.725499 1.208341 27 6 0 3.987695 -0.017270 -0.784465 28 6 0 6.355417 -0.321155 0.656527 29 6 0 5.187299 0.388566 -1.347600 30 6 0 6.376834 0.239162 -0.626070 31 6 0 7.622642 0.657807 -1.202995 32 1 0 -1.531809 -1.999880 1.058748 33 1 0 -0.308659 1.079698 1.102055 34 1 0 -1.729328 0.428587 1.951064 35 1 0 -0.158117 -2.178124 -1.668073 36 1 0 -1.813811 -2.713992 -1.313560 37 1 0 -0.436519 -3.528271 -0.550780 38 1 0 -1.009716 1.181086 -1.368020 39 1 0 -2.757243 0.025059 -2.533753 40 1 0 -5.983814 -1.264703 0.989138 41 1 0 -5.164360 -0.280474 -3.113281 42 1 0 -3.607964 2.119666 2.213433 43 1 0 3.100208 -1.310065 3.218786 44 1 0 -2.865137 4.390463 -1.199292 45 1 0 5.151561 -1.173587 2.195744 46 1 0 3.060963 0.095198 -1.334447 47 1 0 7.278863 -0.442938 1.210990 48 1 0 5.206615 0.821573 -2.341252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447311 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601447 4.266524 6.292171 0.000000 5 N 5.072902 3.500414 6.084417 2.958008 0.000000 6 N 2.560173 5.326098 8.704851 3.095122 4.807519 7 N 5.961436 4.637742 6.400920 2.826080 1.353370 8 N 7.157591 4.704240 5.976131 4.774216 2.188291 9 N 9.348760 12.810258 15.745750 9.483609 11.050043 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371601 2.391991 3.829813 12 C 3.662633 2.938383 6.369667 2.406745 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921323 4.123548 6.400152 2.821512 5.019270 15 C 1.745436 4.152767 7.837682 3.015298 4.310456 16 C 5.233189 1.352592 3.588132 3.734143 3.366614 17 C 6.249749 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245932 9.961517 4.363344 5.652082 19 C 6.540931 2.333366 2.343623 4.864353 4.393296 20 C 7.397923 4.108289 2.353728 4.133502 4.589541 21 C 5.940793 3.567627 5.813821 4.190036 1.340725 22 C 1.715843 6.005110 10.144844 5.112149 5.864794 23 C 7.495839 3.587786 1.340772 4.989369 4.890918 24 C 3.982048 7.620077 11.114147 5.148121 6.601206 25 C 7.097655 5.180864 6.301236 4.034388 2.089026 26 C 4.706722 8.722490 12.421283 6.529901 7.783256 27 C 4.968616 8.017629 11.037093 4.833403 6.602504 28 C 6.080643 9.990005 13.519646 7.444841 8.787907 29 C 6.287032 9.378334 12.253749 6.004715 7.757295 30 C 6.760105 10.285319 13.444597 7.220338 8.777192 31 C 8.191297 11.677949 14.705100 8.448442 10.014912 32 H 2.775943 2.365759 6.077558 3.304109 4.076247 33 H 3.336547 3.903170 7.419749 2.567141 2.075234 34 H 3.342410 2.315226 6.388816 3.352288 2.059572 35 H 4.387237 4.972912 6.948336 2.531352 5.200820 36 H 4.788422 3.935570 5.469952 3.112601 5.151751 37 H 3.828421 4.638658 7.093513 3.848330 5.928571 38 H 5.213343 4.583508 6.352669 0.972432 2.489902 39 H 6.456330 4.491545 4.493567 2.327630 3.852558 40 H 6.947515 2.570585 2.608060 5.835946 5.082166 41 H 8.350636 5.191191 2.597330 4.752526 5.396526 42 H 5.819454 3.141925 5.825353 4.845634 2.128204 43 H 2.452851 6.813757 11.103351 6.151744 6.680140 44 H 8.044363 6.183166 6.756143 4.635475 3.129852 45 H 4.440704 8.713812 12.665940 7.041140 8.076671 46 H 4.896770 7.383324 10.108328 3.878892 5.884754 47 H 6.781882 10.856907 14.516531 8.491935 9.724629 48 H 7.107954 9.841435 12.363957 6.144566 8.018136 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977095 2.255001 0.000000 9 N 7.611965 10.690398 12.759230 0.000000 10 C 3.201987 2.981203 4.423800 10.330254 0.000000 11 C 2.490947 4.471820 5.864104 10.044599 1.558469 12 C 3.546758 2.429836 3.603241 10.345037 1.548969 13 C 4.651252 3.361891 4.202515 11.777021 1.536031 14 C 3.033961 5.406783 6.925934 10.125848 2.553598 15 C 1.297101 4.929669 6.486099 8.868927 2.546650 16 C 5.508876 4.202357 4.384146 12.882476 2.574553 17 C 5.474628 3.648188 4.514159 12.164903 2.548105 18 C 1.379164 6.025081 7.798722 6.864969 4.409806 19 C 6.841745 5.097186 4.855249 14.181162 3.864371 20 C 6.814169 4.638009 4.972122 13.521386 3.842375 21 C 6.045360 2.199915 1.323248 12.291819 3.533645 22 C 2.313953 6.501243 7.981575 7.766926 4.790918 23 C 7.380047 5.253968 5.111432 14.447254 4.328620 24 C 2.457777 6.734992 8.664402 5.389478 5.513616 25 C 6.438981 1.321936 1.355270 11.794990 4.084958 26 C 3.735788 7.970166 9.815320 4.831763 6.816747 27 C 2.840065 6.456635 8.560148 4.832805 5.542941 28 C 4.873356 8.815534 10.740589 3.509201 7.909236 29 C 4.222726 7.469128 9.602483 3.510192 6.836708 30 C 5.068972 8.593176 10.644522 2.595227 7.918910 31 C 6.470232 9.723440 11.790445 1.159907 9.240187 32 H 3.327751 4.961735 5.978085 10.939364 2.141034 33 H 2.958311 2.719628 4.199311 9.358124 2.164170 34 H 3.984498 3.304807 3.917193 10.987738 2.197616 35 H 2.806589 5.333240 7.109620 9.343485 2.828949 36 H 4.067800 5.511714 6.830677 11.088594 2.770945 37 H 3.275206 6.411639 7.883528 10.193943 3.500334 38 H 3.767296 1.994494 4.084698 9.645658 1.934833 39 H 5.244917 3.546446 4.833589 11.460794 2.712247 40 H 7.577530 5.918607 5.380264 15.024184 4.726070 41 H 7.553711 5.223290 5.576245 13.927955 4.711129 42 H 6.370319 3.227705 2.152409 12.887495 3.924269 43 H 3.356420 7.349196 8.728599 7.731821 5.807142 44 H 7.161171 2.101088 2.150114 11.994384 4.924054 45 H 4.090996 8.427721 10.126036 5.633784 7.124797 46 H 2.470220 5.641818 7.812062 5.650901 4.739343 47 H 5.836341 9.796686 11.662159 3.491276 8.897578 48 H 4.855121 7.553126 9.741074 3.492709 7.149250 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507426 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843065 4.491974 17 C 3.564827 3.640091 1.394835 3.625707 4.911125 18 C 3.672512 4.406975 5.888881 4.292910 2.217589 19 C 4.448664 4.387794 2.448884 4.865573 5.831364 20 C 4.742550 4.799643 2.438428 4.687724 6.166937 21 C 4.829146 2.528576 3.455761 6.032734 5.411970 22 C 3.915522 4.547903 6.180641 4.770632 2.436396 23 C 5.075025 5.074525 2.792690 5.195447 6.528466 24 C 4.940211 5.517380 7.019198 5.351653 3.585573 25 C 5.612377 3.474717 4.082217 6.531042 6.171328 26 C 6.159807 6.697135 8.324845 6.588083 4.722602 27 C 5.223604 5.702537 7.005811 5.439291 4.124995 28 C 7.353195 7.809796 9.421982 7.673051 5.972285 29 C 6.584909 6.972293 8.273934 6.707043 5.509740 30 C 7.536857 7.930522 9.400820 7.725770 6.302171 31 C 8.917547 9.253839 10.702385 9.039718 7.719359 32 H 1.093467 2.822020 2.633794 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182337 2.623363 34 H 2.745627 1.089025 2.864094 4.224503 3.068263 35 H 2.166967 4.188976 3.543377 1.090504 2.754197 36 H 2.171127 4.245855 2.706118 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224086 2.423408 2.714981 3.778768 3.754281 39 H 3.750658 3.881727 2.129997 3.627304 4.936289 40 H 5.162447 5.067570 3.424270 5.647777 6.474510 41 H 5.623023 5.708150 3.422477 5.388866 7.022415 42 H 4.986640 2.864443 3.751600 6.271693 5.565994 43 H 4.950511 5.418664 7.180143 5.814026 3.496090 44 H 6.467816 4.457815 4.880298 7.254508 7.021400 45 H 6.338989 6.915984 8.606233 6.862058 4.846494 46 H 4.579269 5.054891 6.143982 4.723226 3.723812 47 H 8.289085 8.736026 10.413644 8.629516 6.866355 48 H 7.051656 7.371502 8.509383 7.060954 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795509 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507460 4.150138 6.834385 4.228049 4.783223 22 C 6.653990 7.279241 1.367493 8.009151 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898636 7.768202 1.475717 9.252280 9.141084 25 C 4.679809 4.176692 7.309267 5.291823 4.839186 26 C 9.122454 9.132788 2.510165 10.487822 10.500066 27 C 8.070587 7.526649 2.483629 9.377309 8.904949 28 C 10.311128 10.121033 3.780564 11.669260 11.501251 29 C 9.388997 8.691887 3.763270 10.677544 10.058596 30 C 10.432047 9.925709 4.269778 11.757015 11.303132 31 C 11.779585 11.144967 5.705075 13.089564 12.511962 32 H 2.752654 3.847542 4.310249 3.981532 4.817576 33 H 4.137886 4.472832 3.614618 5.461305 5.724953 34 H 2.924118 4.162139 4.691580 4.203938 5.160133 35 H 4.569062 3.833380 4.108214 5.591170 4.990698 36 H 3.382806 3.002419 5.356048 4.169225 3.852651 37 H 4.562519 4.628516 4.322235 5.530354 5.582846 38 H 3.997694 2.875660 4.910844 5.046247 4.189731 39 H 3.350407 1.082991 6.585578 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408169 4.635757 7.084817 4.055929 5.149425 43 H 7.571046 8.316338 2.212137 8.915899 9.573274 44 H 5.564345 4.715875 8.036223 6.059597 5.269560 45 H 9.261020 9.534274 2.740455 10.626901 10.874319 46 H 7.292852 6.555286 2.672250 8.557466 7.925282 47 H 11.250945 11.156311 4.655166 12.616709 12.534236 48 H 9.713959 8.762338 4.630497 10.948702 10.096796 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.793991 8.842636 0.000000 24 C 7.836965 2.538236 9.782026 0.000000 25 C 2.090758 7.714243 5.337654 8.011834 0.000000 26 C 8.962240 3.032470 11.089392 1.400410 9.214462 27 C 7.904872 3.763395 9.719280 1.400180 7.717816 28 C 9.991630 4.412566 12.187474 2.421603 10.032176 29 C 9.051682 4.946521 10.949364 2.421763 8.671786 30 C 10.032976 5.208666 12.125535 2.794252 9.787133 31 C 11.264413 6.620029 13.397115 4.229572 10.866937 32 H 4.832392 4.221652 4.844497 5.693783 5.970313 33 H 3.239834 3.839521 6.111256 4.610151 3.884120 34 H 2.644986 4.512849 5.148844 5.949125 4.135965 35 H 6.342223 4.879197 5.738583 4.915888 6.512685 36 H 6.020569 5.792046 4.340006 6.411930 6.495225 37 H 6.910541 4.657974 5.956815 5.393530 7.551830 38 H 3.706192 5.655055 5.089518 5.584816 3.186868 39 H 4.601329 7.259724 3.369525 7.387649 4.190735 40 H 4.716430 8.514397 2.161245 9.971989 6.020278 41 H 5.589499 9.419016 2.144021 9.810771 5.315659 42 H 1.080335 6.930146 4.875671 8.206737 3.150129 43 H 7.622433 1.079864 9.812710 2.942943 8.518551 44 H 3.134926 8.552251 5.900727 8.602984 1.080376 45 H 9.178674 2.745577 11.343461 2.162023 9.655674 46 H 7.215356 4.024587 8.804384 2.146265 6.909430 47 H 10.891910 5.076196 13.183341 3.404404 10.994693 48 H 9.318908 5.884797 11.090358 3.404816 8.700879 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399257 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390384 33 H 5.750911 4.818813 6.824280 6.056734 6.956202 34 H 7.015429 6.353444 8.221985 7.663061 8.508076 35 H 6.210137 4.757921 7.160881 5.938355 7.045185 36 H 7.669184 6.419480 8.737459 7.657843 8.733866 37 H 6.493486 5.652912 7.607469 6.899555 7.785949 38 H 6.944175 5.172109 7.784645 6.247519 7.483237 39 H 8.780648 6.968213 9.661176 8.040823 9.333620 40 H 11.149566 10.204546 12.379723 11.532017 12.556120 41 H 11.192489 9.447369 12.120989 10.522456 11.817589 42 H 9.263731 8.440848 10.375477 9.645429 10.549657 43 H 2.930444 4.299415 4.259050 5.300299 5.283872 44 H 9.809229 8.158523 10.519602 8.993269 10.147705 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270235 3.313875 0.000000 34 H 9.872182 2.594744 1.778499 0.000000 35 H 8.294517 3.058488 4.278980 4.728826 0.000000 36 H 10.021372 2.493457 4.742653 4.532187 1.775994 37 H 9.104873 2.475120 4.897100 4.856677 1.774472 38 H 8.649778 4.034889 2.569636 3.478565 3.478440 39 H 10.483954 4.302108 4.508539 4.618769 3.515519 40 H 13.915357 4.512836 6.141364 4.679016 6.467910 41 H 12.962909 5.792894 6.572439 6.160342 5.545465 42 H 11.829435 4.755457 3.633470 2.541232 6.740810 43 H 6.623978 5.157246 4.670321 5.287196 5.937305 44 H 11.132217 6.907459 4.774195 5.187606 7.119975 45 H 4.583850 6.829564 6.007284 7.069191 6.643105 46 H 4.598122 5.586617 4.273188 5.818300 3.954968 47 H 2.675285 8.948473 7.739559 9.080460 8.161405 48 H 2.675749 8.057726 6.507015 8.166132 6.183179 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813989 0.000000 39 H 3.143460 4.684454 2.397745 0.000000 40 H 4.979136 6.186079 6.023266 4.948233 0.000000 41 H 4.515218 6.282284 4.737422 2.494678 4.297680 42 H 6.246833 7.042594 4.523122 5.258030 4.312483 43 H 6.830868 5.624811 6.643501 8.317692 9.353761 44 H 7.182731 8.308135 3.710950 4.566089 6.818817 45 H 7.950123 6.656919 7.497082 9.292689 11.200928 46 H 5.626313 5.096670 4.213159 5.940940 9.436969 47 H 9.706068 8.494129 8.831155 10.722199 13.289963 48 H 7.927342 7.346557 6.302317 8.005905 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046233 0.000000 43 H 10.462229 7.600879 0.000000 44 H 5.546840 4.165933 9.359528 0.000000 45 H 11.636221 9.358157 2.296365 10.332104 0.000000 46 H 8.423854 7.820518 4.765317 7.320261 4.294493 47 H 13.174199 11.229195 4.716387 11.492256 2.455403 48 H 10.457900 10.006348 6.316237 8.899114 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690677698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269396911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2315 1747. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000442 -0.000003108 -0.000002095 2 9 0.000000322 -0.000002076 -0.000000346 3 9 -0.000000322 0.000001780 0.000000301 4 8 -0.000000245 0.000001533 0.000000548 5 7 0.000000115 -0.000000803 0.000002706 6 7 0.000000338 -0.000000324 -0.000001397 7 7 -0.000000112 0.000000466 0.000003616 8 7 0.000000257 -0.000000687 0.000005002 9 7 -0.000000443 0.000001789 -0.000000292 10 6 -0.000000028 0.000000141 0.000000167 11 6 -0.000000005 -0.000000303 -0.000001728 12 6 0.000000246 -0.000001191 0.000001272 13 6 -0.000000088 0.000000619 0.000000108 14 6 -0.000000233 0.000001019 -0.000002831 15 6 -0.000000046 -0.000001226 -0.000001509 16 6 0.000000163 -0.000000539 0.000000012 17 6 -0.000000356 0.000002185 0.000000434 18 6 0.000000402 -0.000001285 -0.000001388 19 6 -0.000000115 -0.000000165 -0.000000165 20 6 -0.000000424 0.000002542 0.000000549 21 6 0.000000343 -0.000001482 0.000003858 22 6 0.000000502 -0.000002938 -0.000002180 23 6 -0.000000092 0.000001401 0.000000299 24 6 0.000000009 -0.000000760 -0.000001369 25 6 0.000000096 0.000000407 0.000005163 26 6 0.000000021 -0.000001545 -0.000001880 27 6 -0.000000176 0.000000770 -0.000000509 28 6 0.000000014 -0.000001033 -0.000001302 29 6 -0.000000461 0.000001440 -0.000000448 30 6 -0.000000157 0.000000612 -0.000000826 31 6 0.000000246 0.000001384 -0.000000769 32 1 0.000000178 -0.000001312 -0.000001939 33 1 0.000000274 -0.000001328 0.000001474 34 1 0.000000339 -0.000002349 0.000000983 35 1 -0.000000347 0.000001981 -0.000002460 36 1 -0.000000314 0.000001568 -0.000002795 37 1 -0.000000149 0.000000628 -0.000004043 38 1 -0.000000226 0.000001662 0.000001726 39 1 -0.000000488 0.000003038 0.000000664 40 1 0.000000200 -0.000001096 -0.000000241 41 1 -0.000000588 0.000003793 0.000000788 42 1 0.000000393 -0.000002605 0.000003414 43 1 0.000000564 -0.000003928 -0.000002111 44 1 -0.000000165 0.000001450 0.000005927 45 1 0.000000424 -0.000002745 -0.000002249 46 1 -0.000000203 0.000001508 -0.000000381 47 1 0.000000291 -0.000001594 -0.000001796 48 1 -0.000000399 0.000002708 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000062 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= 1.46D-11 DEPred=-1.57D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00308 0.00361 0.00423 0.00616 Eigenvalues --- 0.00798 0.00980 0.01162 0.01480 0.01514 Eigenvalues --- 0.01735 0.01868 0.01962 0.02097 0.02104 Eigenvalues --- 0.02150 0.02166 0.02184 0.02197 0.02207 Eigenvalues --- 0.02213 0.02214 0.02225 0.02249 0.02258 Eigenvalues --- 0.02267 0.02279 0.02288 0.02336 0.02462 Eigenvalues --- 0.02512 0.02673 0.02796 0.03541 0.03912 Eigenvalues --- 0.04940 0.05129 0.05290 0.05529 0.05616 Eigenvalues --- 0.05687 0.05939 0.06470 0.06495 0.06833 Eigenvalues --- 0.07687 0.08276 0.08336 0.09307 0.12341 Eigenvalues --- 0.14653 0.15072 0.15503 0.15919 0.15973 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16075 0.16161 0.16329 0.17082 Eigenvalues --- 0.17540 0.19453 0.19894 0.21990 0.22166 Eigenvalues --- 0.22776 0.23112 0.23363 0.23959 0.24032 Eigenvalues --- 0.24227 0.24808 0.24843 0.24989 0.25178 Eigenvalues --- 0.25414 0.25858 0.26044 0.26634 0.27202 Eigenvalues --- 0.28469 0.28889 0.29703 0.30523 0.31896 Eigenvalues --- 0.32452 0.32628 0.33195 0.34514 0.34543 Eigenvalues --- 0.34607 0.34684 0.34769 0.34861 0.35138 Eigenvalues --- 0.35466 0.35488 0.35560 0.35610 0.35655 Eigenvalues --- 0.35720 0.35748 0.36021 0.36059 0.36197 Eigenvalues --- 0.36311 0.40402 0.41571 0.42158 0.42679 Eigenvalues --- 0.42954 0.43488 0.44549 0.45913 0.46410 Eigenvalues --- 0.46768 0.46812 0.47376 0.47782 0.47848 Eigenvalues --- 0.48126 0.49256 0.49898 0.50093 0.51860 Eigenvalues --- 0.52464 0.53581 0.54925 0.56439 0.60986 Eigenvalues --- 0.64155 0.65010 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.55367312D-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= 2.01007058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 -0.00002 -0.00002 -2.92713 D90 0.21615 -0.00000 0.00000 -0.00002 -0.00002 0.21613 D91 0.22934 -0.00000 0.00000 -0.00002 -0.00002 0.22932 D92 -2.91058 -0.00000 0.00000 -0.00002 -0.00002 -2.91061 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.091637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761002 -1.705529 2.595682 2 9 0 -3.549862 -0.990142 1.769164 3 9 0 -6.992507 -0.954773 -1.395895 4 8 0 -0.814897 0.233608 -1.268209 5 7 0 -2.115222 2.018403 0.699905 6 7 0 1.554682 -1.054364 0.250359 7 7 0 -1.846385 2.725114 -0.422546 8 7 0 -3.654808 3.571698 0.625276 9 7 0 8.629487 0.996597 -1.668681 10 6 0 -1.513365 -0.223577 -0.136425 11 6 0 -0.879280 -1.582876 0.286738 12 6 0 -1.363353 0.816521 1.001554 13 6 0 -2.998601 -0.432830 -0.467605 14 6 0 -0.818250 -2.562406 -0.889789 15 6 0 0.488379 -1.411238 0.896972 16 6 0 -3.943182 -0.800836 0.488943 17 6 0 -3.470805 -0.251713 -1.767522 18 6 0 2.657452 -0.985967 1.075777 19 6 0 -5.286570 -0.982324 0.210837 20 6 0 -4.810222 -0.423486 -2.099743 21 6 0 -3.199272 2.529231 1.301099 22 6 0 2.415491 -1.303184 2.383778 23 6 0 -5.696059 -0.785856 -1.098643 24 6 0 3.952194 -0.574305 0.499654 25 6 0 -2.796613 3.644123 -0.421152 26 6 0 5.150541 -0.725474 1.208357 27 6 0 3.987698 -0.017294 -0.784473 28 6 0 6.355410 -0.321124 0.656547 29 6 0 5.187302 0.388547 -1.347603 30 6 0 6.376833 0.239171 -0.626059 31 6 0 7.622641 0.657824 -1.202980 32 1 0 -1.531811 -1.999890 1.058732 33 1 0 -0.308650 1.079689 1.102038 34 1 0 -1.729314 0.428582 1.951055 35 1 0 -0.158115 -2.178126 -1.668087 36 1 0 -1.813810 -2.713993 -1.313581 37 1 0 -0.436521 -3.528277 -0.550800 38 1 0 -1.009724 1.181079 -1.368035 39 1 0 -2.757255 0.025052 -2.533758 40 1 0 -5.983812 -1.264687 0.989155 41 1 0 -5.164377 -0.280473 -3.113271 42 1 0 -3.607925 2.119681 2.213456 43 1 0 3.100199 -1.310079 3.218783 44 1 0 -2.865142 4.390459 -1.199291 45 1 0 5.151550 -1.173544 2.195768 46 1 0 3.060970 0.095153 -1.334466 47 1 0 7.278852 -0.442885 1.211022 48 1 0 5.206622 0.821537 -2.341263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601452 4.266524 6.292171 0.000000 5 N 5.072899 3.500407 6.084411 2.958008 0.000000 6 N 2.560173 5.326093 8.704856 3.095129 4.807514 7 N 5.961439 4.637731 6.400902 2.826077 1.353370 8 N 7.157583 4.704240 5.976145 4.774225 2.188291 9 N 9.348761 12.810248 15.745760 9.483613 11.050025 10 C 3.851407 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371602 2.391991 3.829814 12 C 3.662631 2.938380 6.369664 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855167 14 C 3.921324 4.123560 6.400163 2.821508 5.019270 15 C 1.745436 4.152762 7.837682 3.015304 4.310454 16 C 5.233179 1.352592 3.588132 3.734143 3.366609 17 C 6.249746 3.613817 3.610372 2.745669 3.616521 18 C 2.534641 6.245922 9.961518 4.363351 5.652073 19 C 6.540920 2.333366 2.343623 4.864353 4.393290 20 C 7.397917 4.108290 2.353728 4.133502 4.589539 21 C 5.940783 3.567630 5.813836 4.190044 1.340725 22 C 1.715843 6.005096 10.144838 5.112156 5.864787 23 C 7.495830 3.587787 1.340772 4.989369 4.890914 24 C 3.982048 7.620066 11.114150 5.148127 6.601194 25 C 7.097654 5.180857 6.301229 4.034392 2.089026 26 C 4.706722 8.722474 12.421285 6.529905 7.783232 27 C 4.968617 8.017624 11.037101 4.833412 6.602505 28 C 6.080643 9.989990 13.519649 7.444845 8.787882 29 C 6.287033 9.378329 12.253758 6.004723 7.757292 30 C 6.760106 10.285308 13.444605 7.220344 8.777177 31 C 8.191298 11.677939 14.705109 8.448447 10.014895 32 H 2.775942 2.365763 6.077554 3.304109 4.076249 33 H 3.336550 3.903167 7.419747 2.567140 2.075235 34 H 3.342401 2.315222 6.388813 3.352288 2.059571 35 H 4.387238 4.972922 6.948352 2.531349 5.200818 36 H 4.788423 3.935588 5.469966 3.112593 5.151751 37 H 3.828424 4.638669 7.093522 3.848328 5.928572 38 H 5.213351 4.583505 6.352664 0.972432 2.489902 39 H 6.456329 4.491545 4.493567 2.327630 3.852561 40 H 6.947502 2.570584 2.608060 5.835946 5.082159 41 H 8.350632 5.191191 2.597330 4.752527 5.396525 42 H 5.819437 3.141937 5.825382 4.845644 2.128205 43 H 2.452851 6.813741 11.103342 6.151751 6.680132 44 H 8.044364 6.183157 6.756130 4.635478 3.129851 45 H 4.440704 8.713793 12.665939 7.041143 8.076639 46 H 4.896772 7.383325 10.108339 3.878905 5.884770 47 H 6.781881 10.856889 14.516533 8.491937 9.724598 48 H 7.107955 9.841433 12.363970 6.144575 8.018141 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977091 2.255001 0.000000 9 N 7.611965 10.690393 12.759204 0.000000 10 C 3.201987 2.981199 4.423808 10.330251 0.000000 11 C 2.490947 4.471818 5.864111 10.044600 1.558469 12 C 3.546750 2.429837 3.603241 10.345020 1.548969 13 C 4.651254 3.361880 4.202527 11.777023 1.536031 14 C 3.033963 5.406777 6.925945 10.125853 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508875 4.202344 4.384153 12.882473 2.574552 17 C 5.474634 3.648177 4.514178 12.164913 2.548105 18 C 1.379164 6.025083 7.798710 6.864970 4.409805 19 C 6.841745 5.097170 4.855257 14.181162 3.864370 20 C 6.814175 4.637995 4.972142 13.521398 3.842375 21 C 6.045352 2.199915 1.323248 12.291790 3.533653 22 C 2.313953 6.501247 7.981561 7.766927 4.790916 23 C 7.380051 5.253951 5.111446 14.447261 4.328620 24 C 2.457777 6.734993 8.664386 5.389479 5.513614 25 C 6.438981 1.321936 1.355270 11.794977 4.084960 26 C 3.735790 7.970155 9.815286 4.831764 6.816743 27 C 2.840063 6.456648 8.560149 4.832805 5.542943 28 C 4.873358 8.815523 10.740554 3.509203 7.909231 29 C 4.222724 7.469138 9.602479 3.510193 6.836709 30 C 5.068972 8.593174 10.644500 2.595228 7.918908 31 C 6.470232 9.723436 11.790421 1.159907 9.240185 32 H 3.327751 4.961734 5.978093 10.939364 2.141034 33 H 2.958301 2.719633 4.199307 9.358102 2.164170 34 H 3.984486 3.304807 3.917192 10.987716 2.197616 35 H 2.806591 5.333234 7.109631 9.343490 2.828949 36 H 4.067802 5.511704 6.830691 11.088599 2.770944 37 H 3.275209 6.411635 7.883538 10.193952 3.500335 38 H 3.767304 1.994491 4.084705 9.645662 1.934833 39 H 5.244925 3.546439 4.833611 11.460809 2.712247 40 H 7.577530 5.918591 5.380268 15.024181 4.726070 41 H 7.553719 5.223277 5.576267 13.927973 4.711129 42 H 6.370308 3.227705 2.152409 12.887457 3.924281 43 H 3.356420 7.349201 8.728582 7.731823 5.807141 44 H 7.161175 2.101088 2.150113 11.994378 4.924054 45 H 4.090999 8.427703 10.125991 5.633784 7.124791 46 H 2.470215 5.641845 7.812082 5.650901 4.739350 47 H 5.836343 9.796668 11.662113 3.491277 8.897572 48 H 4.855118 7.553144 9.741082 3.492709 7.149252 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898752 3.870192 2.494991 0.000000 16 C 3.168591 3.087739 1.393788 3.843075 4.491972 17 C 3.564826 3.640091 1.394835 3.625710 4.911127 18 C 3.672513 4.406965 5.888881 4.292913 2.217589 19 C 4.448666 4.387791 2.448883 4.865585 5.831362 20 C 4.742550 4.799642 2.438428 4.687730 6.166938 21 C 4.829152 2.528576 3.455775 6.032745 5.411967 22 C 3.915522 4.547895 6.180638 4.770634 2.436396 23 C 5.075026 5.074523 2.792690 5.195457 6.528465 24 C 4.940211 5.517367 7.019199 5.351656 3.585573 25 C 5.612379 3.474717 4.082217 6.531045 6.171329 26 C 6.159809 6.697113 8.324842 6.588094 4.722604 27 C 5.223601 5.702533 7.005815 5.439285 4.124993 28 C 7.353197 7.809773 9.421980 7.673062 5.972286 29 C 6.584906 6.972287 8.273938 6.707038 5.509739 30 C 7.536858 7.930506 9.400821 7.725775 6.302171 31 C 8.917548 9.253823 10.702387 9.039724 7.719360 32 H 1.093467 2.822025 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714978 3.778764 3.754288 39 H 3.750656 3.881729 2.129997 3.627301 4.936291 40 H 5.162450 5.067566 3.424270 5.647791 6.474507 41 H 5.623022 5.708150 3.422477 5.388870 7.022417 42 H 4.986650 2.864443 3.751623 6.271711 5.565989 43 H 4.950511 5.418656 7.180138 5.814028 3.496090 44 H 6.467817 4.457815 4.880295 7.254508 7.021404 45 H 6.338994 6.915957 8.606228 6.862077 4.846497 46 H 4.579264 5.054898 6.143990 4.723209 3.723810 47 H 8.289088 8.735999 10.413641 8.629532 6.866357 48 H 7.051652 7.371501 8.509390 7.060944 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795514 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507470 4.150158 6.834368 4.228061 4.783243 22 C 6.653982 7.279242 1.367493 8.009142 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898632 7.768208 1.475717 9.252278 9.141090 25 C 4.679803 4.176695 7.309265 5.291815 4.839186 26 C 9.122446 9.132793 2.510165 10.487816 10.500072 27 C 8.070587 7.526659 2.483629 9.377311 8.904960 28 C 10.311120 10.121039 3.780564 11.669256 11.501258 29 C 9.388997 8.691897 3.763270 10.677547 10.058608 30 C 10.432044 9.925718 4.269778 11.757015 11.303143 31 C 11.779582 11.144977 5.705076 13.089564 12.511974 32 H 2.752653 3.847536 4.310249 3.981530 4.817571 33 H 4.137884 4.472832 3.614607 5.461303 5.724953 34 H 2.924115 4.162139 4.691564 4.203936 5.160132 35 H 4.569074 3.833389 4.108217 5.591185 4.990710 36 H 3.382821 3.002419 5.356051 4.169243 3.852656 37 H 4.562528 4.628516 4.322240 5.530365 5.582849 38 H 3.997691 2.875657 4.910853 5.046242 4.189727 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408191 4.635784 7.084794 4.055954 5.149456 43 H 7.571035 8.316338 2.212137 8.915888 9.573271 44 H 5.564337 4.715874 8.036226 6.059585 5.269555 45 H 9.261010 9.534277 2.740455 10.626893 10.874322 46 H 7.292857 6.555298 2.672250 8.557473 7.925294 47 H 11.250936 11.156316 4.655166 12.616702 12.534242 48 H 9.713963 8.762351 4.630497 10.948708 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883687 0.000000 23 C 4.794007 8.842631 0.000000 24 C 7.836945 2.538236 9.782029 0.000000 25 C 2.090758 7.714241 5.337649 8.011830 0.000000 26 C 8.962203 3.032468 11.089392 1.400410 9.214442 27 C 7.904867 3.763397 9.719287 1.400180 7.717827 28 C 9.991592 4.412565 12.187476 2.421603 10.032156 29 C 9.051672 4.946523 10.949372 2.421763 8.671793 30 C 10.032950 5.208666 12.125540 2.794253 9.787124 31 C 11.264385 6.620030 13.397122 4.229573 10.866927 32 H 4.832402 4.221651 4.844493 5.693783 5.970316 33 H 3.239829 3.839516 6.111255 4.610135 3.884120 34 H 2.644985 4.512834 5.148842 5.949107 4.135964 35 H 6.342232 4.879199 5.738598 4.915891 6.512688 36 H 6.020585 5.792049 4.340019 6.411933 6.495226 37 H 6.910551 4.657978 5.956823 5.393536 7.551832 38 H 3.706199 5.655064 5.089513 5.584824 3.186871 39 H 4.601349 7.259728 3.369525 7.387659 4.190743 40 H 4.716438 8.514385 2.161245 9.971983 6.020267 41 H 5.589520 9.419017 2.144021 9.810781 5.315662 42 H 1.080335 6.930119 4.875700 8.206709 3.150129 43 H 7.622411 1.079864 9.812703 2.942944 8.518547 44 H 3.134926 8.552253 5.900716 8.602985 1.080376 45 H 9.178627 2.745573 11.343459 2.162023 9.655645 46 H 7.215370 4.024590 8.804393 2.146265 6.909458 47 H 10.891862 5.076194 13.183341 3.404404 10.994663 48 H 9.318909 5.884799 11.090369 3.404816 8.700896 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804436 6.147607 8.073924 7.526058 8.390385 33 H 5.750885 4.818806 6.824253 6.056724 6.956182 34 H 7.015401 6.353436 8.221957 7.663050 8.508056 35 H 6.210149 4.757913 7.160893 5.938350 7.045189 36 H 7.669195 6.419473 8.737470 7.657838 8.733870 37 H 6.493505 5.652904 7.607486 6.899550 7.785957 38 H 6.944177 5.172124 7.784647 6.247532 7.483244 39 H 8.780657 6.968226 9.661187 8.040838 9.333633 40 H 11.149557 10.204546 12.379715 11.532017 12.556116 41 H 11.192499 9.447383 12.121001 10.522473 11.817605 42 H 9.263685 8.440837 10.375429 9.645413 10.549624 43 H 2.930440 4.299419 4.259047 5.300303 5.283873 44 H 9.809215 8.158540 10.519587 8.993284 10.147703 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270215 3.313881 0.000000 34 H 9.872161 2.594749 1.778499 0.000000 35 H 8.294522 3.058488 4.278973 4.728825 0.000000 36 H 10.021377 2.493458 4.742651 4.532191 1.775994 37 H 9.104882 2.475120 4.897099 4.856678 1.774472 38 H 8.649784 4.034890 2.569639 3.478566 3.478437 39 H 10.483969 4.302102 4.508540 4.618770 3.515523 40 H 13.915354 4.512835 6.141361 4.679013 6.467925 41 H 12.962926 5.792888 6.572439 6.160342 5.545476 42 H 11.829399 4.755471 3.633463 2.541230 6.740824 43 H 6.623980 5.157245 4.670316 5.287180 5.937307 44 H 11.132213 6.907460 4.774197 5.187605 7.119976 45 H 4.583850 6.829568 6.007252 7.069157 6.643124 46 H 4.598123 5.586612 4.273195 5.818303 3.954947 47 H 2.675286 8.948476 7.739527 9.080427 8.161421 48 H 2.675750 8.057723 6.507010 8.166126 6.183166 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813987 0.000000 39 H 3.143451 4.684450 2.397743 0.000000 40 H 4.979156 6.186092 6.023261 4.948233 0.000000 41 H 4.515219 6.282286 4.737418 2.494678 4.297680 42 H 6.246858 7.042609 4.523129 5.258056 4.312505 43 H 6.830870 5.624816 6.643511 8.317696 9.353746 44 H 7.182728 8.308135 3.710953 4.566095 6.818803 45 H 7.950141 6.656947 7.497081 9.292698 11.200915 46 H 5.626297 5.096649 4.213183 5.940955 9.436973 47 H 9.706083 8.494153 8.831154 10.722209 13.289952 48 H 7.927331 7.346544 6.302333 8.005922 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046264 0.000000 43 H 10.462228 7.600847 0.000000 44 H 5.546837 4.165933 9.359530 0.000000 45 H 11.636229 9.358100 2.296354 10.332080 0.000000 46 H 8.423869 7.820526 4.765322 7.320295 4.294493 47 H 13.174211 11.229137 4.716383 11.492233 2.455402 48 H 10.457918 10.006342 6.316242 8.899139 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691899943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270619438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3397 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003168 -0.000002060 2 9 0.000000325 -0.000002082 -0.000000392 3 9 -0.000000351 0.000001751 0.000000273 4 8 -0.000000275 0.000001502 0.000000543 5 7 0.000000126 -0.000000790 0.000003177 6 7 -0.000000282 -0.000000426 -0.000001493 7 7 0.000000044 0.000000518 0.000004128 8 7 0.000000081 -0.000000666 0.000005047 9 7 -0.000000310 0.000001762 -0.000000358 10 6 -0.000000105 0.000000158 0.000000165 11 6 0.000000078 -0.000000394 -0.000001534 12 6 0.000000164 -0.000001115 0.000001362 13 6 -0.000000177 0.000000495 0.000000279 14 6 -0.000000218 0.000001142 -0.000002725 15 6 0.000000286 -0.000000995 -0.000001855 16 6 0.000000179 -0.000000470 -0.000000420 17 6 -0.000000223 0.000002124 0.000000627 18 6 0.000000130 -0.000001418 -0.000001647 19 6 0.000000077 -0.000000208 0.000000008 20 6 -0.000000367 0.000002603 0.000000441 21 6 0.000000516 -0.000001841 0.000003588 22 6 0.000000361 -0.000002922 -0.000001747 23 6 -0.000000241 0.000001353 0.000000400 24 6 0.000000093 -0.000000658 -0.000001394 25 6 -0.000000090 0.000000723 0.000004712 26 6 0.000000364 -0.000001605 -0.000001695 27 6 -0.000000101 0.000000894 -0.000000714 28 6 0.000000240 -0.000000909 -0.000001678 29 6 -0.000000191 0.000001565 -0.000000421 30 6 -0.000000243 0.000000495 -0.000000678 31 6 -0.000000180 0.000001320 -0.000000584 32 1 0.000000197 -0.000001263 -0.000002031 33 1 0.000000202 -0.000001359 0.000001451 34 1 0.000000443 -0.000002290 0.000000897 35 1 -0.000000369 0.000001944 -0.000002480 36 1 -0.000000291 0.000001574 -0.000002801 37 1 -0.000000163 0.000000629 -0.000004036 38 1 -0.000000184 0.000001573 0.000001688 39 1 -0.000000493 0.000003079 0.000000663 40 1 0.000000166 -0.000001109 -0.000000264 41 1 -0.000000611 0.000003794 0.000000732 42 1 0.000000489 -0.000002630 0.000003266 43 1 0.000000629 -0.000003950 -0.000001997 44 1 -0.000000142 0.000001495 0.000005906 45 1 0.000000408 -0.000002815 -0.000002293 46 1 -0.000000282 0.000001565 -0.000000345 47 1 0.000000196 -0.000001675 -0.000001859 48 1 -0.000000434 0.000002698 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001631 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 0.000000113 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= 1.36D-12 DEPred=-1.09D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00307 0.00319 0.00520 0.00619 Eigenvalues --- 0.00802 0.00982 0.01179 0.01500 0.01516 Eigenvalues --- 0.01728 0.01860 0.01960 0.02099 0.02107 Eigenvalues --- 0.02151 0.02166 0.02190 0.02198 0.02208 Eigenvalues --- 0.02213 0.02216 0.02226 0.02251 0.02257 Eigenvalues --- 0.02273 0.02279 0.02288 0.02338 0.02477 Eigenvalues --- 0.02514 0.02681 0.02832 0.03670 0.03903 Eigenvalues --- 0.04936 0.05157 0.05358 0.05590 0.05619 Eigenvalues --- 0.05693 0.05991 0.06516 0.06546 0.06891 Eigenvalues --- 0.07630 0.08274 0.08299 0.09299 0.12380 Eigenvalues --- 0.14476 0.14943 0.15421 0.15917 0.15968 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16030 0.16081 0.16165 0.16350 0.17073 Eigenvalues --- 0.17470 0.19414 0.20740 0.21972 0.22178 Eigenvalues --- 0.22758 0.23042 0.23266 0.23886 0.23979 Eigenvalues --- 0.24266 0.24750 0.24823 0.24993 0.25229 Eigenvalues --- 0.25426 0.25855 0.26093 0.26663 0.27409 Eigenvalues --- 0.28454 0.29103 0.29754 0.30343 0.31912 Eigenvalues --- 0.32448 0.32798 0.33611 0.34514 0.34540 Eigenvalues --- 0.34555 0.34684 0.34760 0.34887 0.35105 Eigenvalues --- 0.35460 0.35488 0.35554 0.35623 0.35655 Eigenvalues --- 0.35721 0.35747 0.36010 0.36065 0.36249 Eigenvalues --- 0.36363 0.40418 0.41579 0.42122 0.42659 Eigenvalues --- 0.43016 0.43494 0.44381 0.45832 0.46510 Eigenvalues --- 0.46761 0.46827 0.47361 0.47749 0.47825 Eigenvalues --- 0.48190 0.49394 0.49756 0.50006 0.51846 Eigenvalues --- 0.52472 0.53553 0.54992 0.56395 0.61142 Eigenvalues --- 0.64403 0.65733 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.53223791D-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: 0.22488 0.77512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 -0.00000 0.00000 0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 0.00000 1.87813 A24 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 -0.00000 0.00000 2.11184 A50 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 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2.07731 -0.00000 -0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A75 2.08868 0.00000 -0.00000 0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A78 2.08867 0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 -0.00000 0.00000 -0.00000 3.13981 D3 -0.00540 0.00000 -0.00000 0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 -0.00000 0.00000 -2.84103 D6 -0.75541 0.00000 0.00000 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0.00000 0.00000 -0.00164 D79 0.00294 -0.00000 -0.00000 0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92713 0.00000 0.00002 0.00001 0.00003 -2.92710 D90 0.21613 0.00000 0.00002 0.00001 0.00003 0.21616 D91 0.22932 0.00000 0.00002 0.00001 0.00003 0.22934 D92 -2.91061 0.00000 0.00002 0.00001 0.00003 -2.91058 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 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-3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.818352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705527 2.595687 2 9 0 -3.549863 -0.990137 1.769166 3 9 0 -6.992505 -0.954781 -1.395897 4 8 0 -0.814896 0.233605 -1.268207 5 7 0 -2.115221 2.018407 0.699899 6 7 0 1.554681 -1.054362 0.250362 7 7 0 -1.846378 2.725116 -0.422551 8 7 0 -3.654810 3.571698 0.625259 9 7 0 8.629485 0.996600 -1.668683 10 6 0 -1.513365 -0.223577 -0.136422 11 6 0 -0.879280 -1.582875 0.286745 12 6 0 -1.363353 0.816525 1.001554 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818252 -2.562408 -0.889778 15 6 0 0.488379 -1.411236 0.896977 16 6 0 -3.943182 -0.800836 0.488944 17 6 0 -3.470803 -0.251717 -1.767521 18 6 0 2.657452 -0.985966 1.075778 19 6 0 -5.286569 -0.982325 0.210838 20 6 0 -4.810219 -0.423493 -2.099743 21 6 0 -3.199276 2.529232 1.301085 22 6 0 2.415493 -1.303184 2.383780 23 6 0 -5.696057 -0.785861 -1.098644 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796609 3.644123 -0.421165 26 6 0 5.150545 -0.725504 1.208343 27 6 0 3.987692 -0.017262 -0.784459 28 6 0 6.355413 -0.321153 0.656533 29 6 0 5.187296 0.388580 -1.347590 30 6 0 6.376831 0.239173 -0.626060 31 6 0 7.622639 0.657827 -1.202981 32 1 0 -1.531811 -1.999886 1.058740 33 1 0 -0.308650 1.079693 1.102038 34 1 0 -1.729316 0.428588 1.951055 35 1 0 -0.158118 -2.178130 -1.668080 36 1 0 -1.813813 -2.713997 -1.313568 37 1 0 -0.436522 -3.528278 -0.550788 38 1 0 -1.009720 1.181076 -1.368035 39 1 0 -2.757252 0.025045 -2.533757 40 1 0 -5.983813 -1.264687 0.989156 41 1 0 -5.164373 -0.280483 -3.113273 42 1 0 -3.607934 2.119683 2.213441 43 1 0 3.100203 -1.310078 3.218784 44 1 0 -2.865134 4.390457 -1.199305 45 1 0 5.151557 -1.173599 2.195743 46 1 0 3.060961 0.095208 -1.334442 47 1 0 7.278859 -0.442938 1.210997 48 1 0 5.206612 0.821594 -2.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072905 3.500409 6.084414 2.958007 0.000000 6 N 2.560173 5.326093 8.704854 3.095126 4.807512 7 N 5.961443 4.637735 6.400910 2.826078 1.353369 8 N 7.157591 4.704240 5.976143 4.774221 2.188291 9 N 9.348760 12.810248 15.745757 9.483610 11.050021 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371601 2.391991 3.829814 12 C 3.662636 2.938381 6.369666 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123557 6.400158 2.821508 5.019270 15 C 1.745436 4.152763 7.837681 3.015303 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249748 3.613817 3.610372 2.745669 3.616522 18 C 2.534640 6.245924 9.961517 4.363350 5.652075 19 C 6.540923 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589541 21 C 5.940792 3.567628 5.813832 4.190041 1.340725 22 C 1.715843 6.005100 10.144839 5.112156 5.864792 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620068 11.114149 5.148125 6.601194 25 C 7.097659 5.180860 6.301235 4.034390 2.089026 26 C 4.706722 8.722480 12.421284 6.529906 7.783246 27 C 4.968615 8.017620 11.037098 4.833404 6.602486 28 C 6.080643 9.989995 13.519648 7.444845 8.787893 29 C 6.287032 9.378325 12.253754 6.004716 7.757274 30 C 6.760105 10.285308 13.444602 7.220340 8.777174 31 C 8.191297 11.677939 14.705106 8.448444 10.014892 32 H 2.775942 2.365762 6.077554 3.304109 4.076249 33 H 3.336555 3.903168 7.419749 2.567140 2.075234 34 H 3.342409 2.315223 6.388814 3.352288 2.059571 35 H 4.387237 4.972919 6.948346 2.531348 5.200817 36 H 4.788421 3.935584 5.469961 3.112596 5.151752 37 H 3.828419 4.638668 7.093519 3.848327 5.928572 38 H 5.213352 4.583506 6.352666 0.972432 2.489901 39 H 6.456331 4.491545 4.493567 2.327630 3.852561 40 H 6.947506 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597330 4.752527 5.396527 42 H 5.819448 3.141932 5.825372 4.845640 2.128205 43 H 2.452851 6.813746 11.103345 6.151751 6.680138 44 H 8.044369 6.183160 6.756139 4.635477 3.129852 45 H 4.440704 8.713802 12.665939 7.041146 8.076665 46 H 4.896770 7.383315 10.108334 3.878892 5.884734 47 H 6.781882 10.856896 14.516532 8.491939 9.724617 48 H 7.107953 9.841426 12.363965 6.144565 8.018112 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690384 12.759200 0.000000 10 C 3.201986 2.981200 4.423805 10.330249 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546750 2.429837 3.603241 10.345018 1.548969 13 C 4.651252 3.361885 4.202524 11.777021 1.536031 14 C 3.033964 5.406779 6.925941 10.125856 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508874 4.202349 4.384152 12.882471 2.574552 17 C 5.474631 3.648183 4.514173 12.164910 2.548105 18 C 1.379164 6.025082 7.798713 6.864970 4.409805 19 C 6.841744 5.097177 4.855256 14.181160 3.864371 20 C 6.814173 4.638002 4.972138 13.521395 3.842375 21 C 6.045352 2.199915 1.323249 12.291789 3.533650 22 C 2.313953 6.501249 7.981569 7.766926 4.790918 23 C 7.380049 5.253959 5.111443 14.447258 4.328620 24 C 2.457777 6.734988 8.664387 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794969 4.084960 26 C 3.735788 7.970165 9.815304 4.831764 6.816746 27 C 2.840066 6.456624 8.560127 4.832805 5.542937 28 C 4.873356 8.815530 10.740569 3.509202 7.909234 29 C 4.222726 7.469114 9.602458 3.510193 6.836704 30 C 5.068972 8.593166 10.644498 2.595228 7.918906 31 C 6.470232 9.723428 11.790418 1.159907 9.240184 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958301 2.719631 4.199308 9.358101 2.164170 34 H 3.984487 3.304806 3.917192 10.987716 2.197616 35 H 2.806592 5.333234 7.109626 9.343494 2.828948 36 H 4.067803 5.511708 6.830687 11.088602 2.770945 37 H 3.275209 6.411636 7.883535 10.193953 3.500334 38 H 3.767300 1.994491 4.084702 9.645657 1.934833 39 H 5.244923 3.546444 4.833605 11.460805 2.712247 40 H 7.577529 5.918598 5.380268 15.024180 4.726070 41 H 7.553716 5.223284 5.576262 13.927968 4.711129 42 H 6.370309 3.227705 2.152409 12.887460 3.924276 43 H 3.356420 7.349202 8.728592 7.731821 5.807143 44 H 7.161170 2.101088 2.150113 11.994367 4.924054 45 H 4.090995 8.427724 10.126024 5.633784 7.124797 46 H 2.470221 5.641802 7.812041 5.650901 4.739339 47 H 5.836340 9.796683 11.662140 3.491277 8.897576 48 H 4.855121 7.553107 9.741046 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564826 3.640091 1.394835 3.625707 4.911126 18 C 3.672512 4.406967 5.888880 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742549 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455770 6.032741 5.411968 22 C 3.915522 4.547900 6.180640 4.770633 2.436396 23 C 5.075024 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517368 7.019198 5.351657 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171329 26 C 6.159807 6.697125 8.324844 6.588085 4.722602 27 C 5.223604 5.702520 7.005810 5.439297 4.124995 28 C 7.353195 7.809783 9.421981 7.673055 5.972285 29 C 6.584909 6.972275 8.273934 6.707050 5.509740 30 C 7.536858 7.930505 9.400819 7.725776 6.302171 31 C 8.917548 9.253822 10.702385 9.039726 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188973 3.543381 1.090504 2.754198 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778765 3.754286 39 H 3.750656 3.881729 2.129998 3.627300 4.936291 40 H 5.162448 5.067567 3.424270 5.647787 6.474507 41 H 5.623021 5.708150 3.422477 5.388867 7.022415 42 H 4.986646 2.864443 3.751615 6.271705 5.565990 43 H 4.950511 5.418661 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880298 7.254507 7.021402 45 H 6.338989 6.915977 8.606231 6.862059 4.846493 46 H 4.579269 5.054872 6.143982 4.723234 3.723812 47 H 8.289085 8.736014 10.413643 8.629520 6.866355 48 H 7.051656 7.371481 8.509383 7.060963 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150152 6.834373 4.228058 4.783237 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768206 1.475717 9.252277 9.141088 25 C 4.679806 4.176696 7.309265 5.291820 4.839189 26 C 9.122449 9.132792 2.510165 10.487818 10.500070 27 C 8.070583 7.526655 2.483628 9.377307 8.904956 28 C 10.311123 10.121037 3.780564 11.669257 11.501256 29 C 9.388993 8.691893 3.763270 10.677543 10.058603 30 C 10.432043 9.925714 4.269778 11.757013 11.303139 31 C 11.779581 11.144974 5.705075 13.089562 12.511970 32 H 2.752653 3.847537 4.310249 3.981530 4.817571 33 H 4.137885 4.472833 3.614609 5.461303 5.724953 34 H 2.924116 4.162139 4.691568 4.203937 5.160133 35 H 4.569070 3.833384 4.108217 5.591180 4.990704 36 H 3.382817 3.002418 5.356050 4.169237 3.852653 37 H 4.562527 4.628515 4.322238 5.530362 5.582847 38 H 3.997692 2.875659 4.910850 5.046244 4.189729 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408183 4.635775 7.084801 4.055945 5.149445 43 H 7.571039 8.316339 2.212137 8.915891 9.573272 44 H 5.564341 4.715877 8.036224 6.059591 5.269560 45 H 9.261015 9.534277 2.740454 10.626896 10.874321 46 H 7.292849 6.555292 2.672250 8.557466 7.925289 47 H 11.250940 11.156315 4.655165 12.616705 12.534241 48 H 9.713956 8.762345 4.630497 10.948702 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794003 8.842632 0.000000 24 C 7.836947 2.538235 9.782027 0.000000 25 C 2.090758 7.714244 5.337653 8.011827 0.000000 26 C 8.962222 3.032469 11.089392 1.400410 9.214455 27 C 7.904850 3.763394 9.719283 1.400180 7.717802 28 C 9.991608 4.412566 12.187475 2.421603 10.032166 29 C 9.051655 4.946521 10.949368 2.421763 8.671768 30 C 10.032950 5.208665 12.125538 2.794252 9.787117 31 C 11.264385 6.620028 13.397119 4.229573 10.866919 32 H 4.832399 4.221651 4.844492 5.693783 5.970316 33 H 3.239831 3.839521 6.111256 4.610136 3.884120 34 H 2.644985 4.512841 5.148843 5.949110 4.135965 35 H 6.342227 4.879198 5.738592 4.915892 6.512685 36 H 6.020580 5.792047 4.340014 6.411934 6.495227 37 H 6.910548 4.657974 5.956820 5.393535 7.551831 38 H 3.706196 5.655064 5.089515 5.584820 3.186869 39 H 4.601343 7.259728 3.369525 7.387657 4.190742 40 H 4.716436 8.514388 2.161245 9.971983 6.020273 41 H 5.589514 9.419017 2.144021 9.810778 5.315664 42 H 1.080335 6.930131 4.875690 8.206714 3.150129 43 H 7.622422 1.079864 9.812705 2.942943 8.518552 44 H 3.134926 8.552255 5.900723 8.602980 1.080376 45 H 9.178660 2.745578 11.343459 2.162023 9.655672 46 H 7.215334 4.024586 8.804388 2.146265 6.909413 47 H 10.891888 5.076196 13.183341 3.404404 10.994684 48 H 9.318879 5.884796 11.090363 3.404816 8.700856 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526061 8.390385 33 H 5.750900 4.818790 6.824265 6.056710 6.956181 34 H 7.015415 6.353425 8.221968 7.663040 8.508057 35 H 6.210140 4.757928 7.160886 5.938364 7.045192 36 H 7.669187 6.419486 8.737463 7.657850 8.733873 37 H 6.493489 5.652920 7.607474 6.899565 7.785958 38 H 6.944180 5.172109 7.784649 6.247518 7.483238 39 H 8.780655 6.968222 9.661184 8.040833 9.333629 40 H 11.149560 10.204542 12.379717 11.532013 12.556115 41 H 11.192495 9.447379 12.120998 10.522468 11.817600 42 H 9.263707 8.440822 10.375449 9.645399 10.549626 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809227 8.158512 10.519596 8.993255 10.147694 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270214 3.313880 0.000000 34 H 9.872161 2.594749 1.778499 0.000000 35 H 8.294526 3.058488 4.278974 4.728825 0.000000 36 H 10.021380 2.493457 4.742652 4.532191 1.775994 37 H 9.104884 2.475121 4.897099 4.856679 1.774472 38 H 8.649778 4.034890 2.569638 3.478565 3.478436 39 H 10.483965 4.302103 4.508540 4.618770 3.515519 40 H 13.915353 4.512835 6.141362 4.679014 6.467920 41 H 12.962921 5.792888 6.572440 6.160342 5.545470 42 H 11.829402 4.755467 3.633466 2.541231 6.740818 43 H 6.623978 5.157245 4.670321 5.287188 5.937307 44 H 11.132202 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829564 6.007277 7.069180 6.643107 46 H 4.598123 5.586617 4.273163 5.818280 3.954978 47 H 2.675286 8.948473 7.739546 9.080444 8.161410 48 H 2.675750 8.057726 6.506987 8.166109 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813986 0.000000 39 H 3.143453 4.684449 2.397745 0.000000 40 H 4.979150 6.186090 6.023263 4.948233 0.000000 41 H 4.515217 6.282283 4.737420 2.494678 4.297680 42 H 6.246850 7.042605 4.523126 5.258047 4.312497 43 H 6.830868 5.624811 6.643510 8.317696 9.353750 44 H 7.182730 8.308135 3.710951 4.566095 6.818810 45 H 7.950124 6.656919 7.497089 9.292695 11.200920 46 H 5.626321 5.096680 4.213156 5.940950 9.436967 47 H 9.706071 8.494134 8.831159 10.722207 13.289956 48 H 7.927350 7.346568 6.302312 8.005916 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462229 7.600861 0.000000 44 H 5.546842 4.165933 9.359533 0.000000 45 H 11.636225 9.358136 2.296365 10.332106 0.000000 46 H 8.423865 7.820494 4.765316 7.320248 4.294493 47 H 13.174207 11.229167 4.716387 11.492252 2.455403 48 H 10.457913 10.006316 6.316236 8.899094 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692246597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270965983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003155 -0.000002046 2 9 0.000000338 -0.000002086 -0.000000410 3 9 -0.000000261 0.000001783 0.000000319 4 8 -0.000000255 0.000001492 0.000000482 5 7 0.000000257 -0.000000865 0.000002963 6 7 0.000000108 -0.000000360 -0.000001483 7 7 -0.000000023 0.000000636 0.000003516 8 7 0.000000318 -0.000000747 0.000005082 9 7 -0.000000271 0.000001810 -0.000000367 10 6 0.000000070 0.000000165 0.000000116 11 6 0.000000040 -0.000000395 -0.000001611 12 6 0.000000231 -0.000001297 0.000001348 13 6 -0.000000021 0.000000600 0.000000144 14 6 -0.000000210 0.000001033 -0.000002816 15 6 0.000000118 -0.000001091 -0.000001656 16 6 0.000000016 -0.000000583 0.000000056 17 6 -0.000000430 0.000002161 0.000000351 18 6 0.000000168 -0.000001340 -0.000001573 19 6 -0.000000025 -0.000000177 -0.000000107 20 6 -0.000000420 0.000002565 0.000000572 21 6 0.000000061 -0.000001378 0.000003826 22 6 0.000000440 -0.000002914 -0.000001935 23 6 -0.000000183 0.000001400 0.000000230 24 6 0.000000079 -0.000000707 -0.000001327 25 6 -0.000000037 0.000000452 0.000005082 26 6 0.000000191 -0.000001491 -0.000001746 27 6 -0.000000143 0.000000746 -0.000000670 28 6 0.000000110 -0.000000866 -0.000001422 29 6 -0.000000226 0.000001410 -0.000000469 30 6 -0.000000094 0.000000604 -0.000000853 31 6 -0.000000256 0.000001258 -0.000000548 32 1 0.000000167 -0.000001275 -0.000001973 33 1 0.000000261 -0.000001333 0.000001455 34 1 0.000000367 -0.000002351 0.000000985 35 1 -0.000000353 0.000001975 -0.000002460 36 1 -0.000000308 0.000001583 -0.000002793 37 1 -0.000000175 0.000000642 -0.000004020 38 1 -0.000000234 0.000001648 0.000001729 39 1 -0.000000435 0.000003067 0.000000690 40 1 0.000000187 -0.000001104 -0.000000251 41 1 -0.000000593 0.000003797 0.000000781 42 1 0.000000492 -0.000002618 0.000003351 43 1 0.000000594 -0.000003948 -0.000002055 44 1 -0.000000129 0.000001439 0.000005916 45 1 0.000000402 -0.000002675 -0.000002260 46 1 -0.000000229 0.000001433 -0.000000404 47 1 0.000000225 -0.000001534 -0.000001794 48 1 -0.000000408 0.000002589 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000123 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= 1.55D-11 DEPred=-3.82D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00292 0.00351 0.00595 0.00621 Eigenvalues --- 0.00826 0.00972 0.01183 0.01478 0.01569 Eigenvalues --- 0.01733 0.01863 0.01953 0.02096 0.02105 Eigenvalues --- 0.02152 0.02165 0.02185 0.02199 0.02208 Eigenvalues --- 0.02211 0.02214 0.02222 0.02250 0.02266 Eigenvalues --- 0.02273 0.02286 0.02291 0.02337 0.02464 Eigenvalues --- 0.02512 0.02685 0.02872 0.03426 0.03924 Eigenvalues --- 0.04947 0.05125 0.05280 0.05532 0.05618 Eigenvalues --- 0.05683 0.05908 0.06473 0.06495 0.06859 Eigenvalues --- 0.07727 0.08260 0.08490 0.09290 0.12345 Eigenvalues --- 0.14301 0.15148 0.15675 0.15921 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16078 0.16158 0.16325 0.17093 Eigenvalues --- 0.17878 0.19533 0.19639 0.21890 0.22030 Eigenvalues --- 0.22786 0.22849 0.23334 0.23921 0.24029 Eigenvalues --- 0.24340 0.24784 0.24868 0.24994 0.25197 Eigenvalues --- 0.25355 0.25860 0.26055 0.26692 0.27199 Eigenvalues --- 0.28561 0.28904 0.29705 0.30713 0.31923 Eigenvalues --- 0.32454 0.32681 0.32952 0.34512 0.34544 Eigenvalues --- 0.34593 0.34693 0.34877 0.34903 0.35082 Eigenvalues --- 0.35477 0.35487 0.35561 0.35632 0.35644 Eigenvalues --- 0.35710 0.35766 0.36035 0.36069 0.36194 Eigenvalues --- 0.36339 0.40231 0.41501 0.42101 0.42679 Eigenvalues --- 0.42978 0.43505 0.44327 0.45853 0.46377 Eigenvalues --- 0.46680 0.46814 0.47466 0.47766 0.47816 Eigenvalues --- 0.48142 0.49203 0.49523 0.50128 0.52017 Eigenvalues --- 0.52457 0.53558 0.54911 0.56447 0.61139 Eigenvalues --- 0.64530 0.65144 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.03768893D-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: 0.35595 0.64405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 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 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.510983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705502 2.595695 2 9 0 -3.549872 -0.990164 1.769157 3 9 0 -6.992494 -0.954789 -1.395928 4 8 0 -0.814892 0.233625 -1.268187 5 7 0 -2.115239 2.018408 0.699921 6 7 0 1.554685 -1.054355 0.250366 7 7 0 -1.846378 2.725132 -0.422516 8 7 0 -3.654846 3.571680 0.625259 9 7 0 8.629494 0.996555 -1.668713 10 6 0 -1.513366 -0.223568 -0.136410 11 6 0 -0.879277 -1.582865 0.286754 12 6 0 -1.363369 0.816528 1.001575 13 6 0 -2.998598 -0.432827 -0.467603 14 6 0 -0.818247 -2.562395 -0.889772 15 6 0 0.488383 -1.411222 0.896984 16 6 0 -3.943183 -0.800849 0.488934 17 6 0 -3.470794 -0.251699 -1.767521 18 6 0 2.657457 -0.985955 1.075780 19 6 0 -5.286568 -0.982344 0.210817 20 6 0 -4.810207 -0.423479 -2.099753 21 6 0 -3.199316 2.529213 1.301085 22 6 0 2.415499 -1.303162 2.383784 23 6 0 -5.696049 -0.785866 -1.098664 24 6 0 3.952199 -0.574303 0.499651 25 6 0 -2.796620 3.644128 -0.421143 26 6 0 5.150549 -0.725481 1.208347 27 6 0 3.987701 -0.017293 -0.784477 28 6 0 6.355418 -0.321142 0.656530 29 6 0 5.187305 0.388537 -1.347614 30 6 0 6.376839 0.239151 -0.626077 31 6 0 7.622647 0.657792 -1.203005 32 1 0 -1.531805 -1.999879 1.058749 33 1 0 -0.308668 1.079700 1.102070 34 1 0 -1.729339 0.428583 1.951070 35 1 0 -0.158116 -2.178114 -1.668074 36 1 0 -1.813808 -2.713987 -1.313560 37 1 0 -0.436513 -3.528265 -0.550784 38 1 0 -1.009712 1.181097 -1.368006 39 1 0 -2.757240 0.025078 -2.533749 40 1 0 -5.983814 -1.264719 0.989127 41 1 0 -5.164356 -0.280457 -3.113283 42 1 0 -3.607990 2.119649 2.213426 43 1 0 3.100209 -1.310054 3.218788 44 1 0 -2.865135 4.390470 -1.199276 45 1 0 5.151560 -1.173550 2.195758 46 1 0 3.060971 0.095161 -1.334465 47 1 0 7.278862 -0.442911 1.211000 48 1 0 5.206624 0.821526 -2.341274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447311 0.000000 3 F 8.752910 4.676607 0.000000 4 O 4.601442 4.266524 6.292171 0.000000 5 N 5.072896 3.500420 6.084414 2.958007 0.000000 6 N 2.560173 5.326101 8.704853 3.095123 4.807527 7 N 5.961425 4.637752 6.400927 2.826081 1.353370 8 N 7.157587 4.704247 5.976120 4.774211 2.188291 9 N 9.348761 12.810267 15.745750 9.483612 11.050063 10 C 3.851404 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111413 6.371602 2.391991 3.829814 12 C 3.662628 2.938386 6.369665 2.406745 1.449420 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921326 4.123541 6.400150 2.821514 5.019270 15 C 1.745436 4.152767 7.837684 3.015297 4.310458 16 C 5.233190 1.352592 3.588132 3.734143 3.366617 17 C 6.249749 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245936 9.961519 4.363343 5.652088 19 C 6.540933 2.333366 2.343623 4.864352 4.393298 20 C 7.397924 4.108289 2.353728 4.133501 4.589536 21 C 5.940792 3.567631 5.813807 4.190031 1.340725 22 C 1.715843 6.005113 10.144846 5.112145 5.864794 23 C 7.495841 3.587786 1.340772 4.989368 4.890916 24 C 3.982048 7.620082 11.114148 5.148121 6.601216 25 C 7.097647 5.180874 6.301237 4.034385 2.089026 26 C 4.706722 8.722493 12.421285 6.529900 7.783258 27 C 4.968616 8.017638 11.037094 4.833408 6.602529 28 C 6.080643 9.990010 13.519647 7.444841 8.787913 29 C 6.287033 9.378344 12.253749 6.004721 7.757321 30 C 6.760106 10.285326 13.444598 7.220341 8.777209 31 C 8.191298 11.677957 14.705101 8.448446 10.014930 32 H 2.775944 2.365755 6.077563 3.304109 4.076247 33 H 3.336537 3.903171 7.419748 2.567143 2.075234 34 H 3.342409 2.315227 6.388811 3.352288 2.059572 35 H 4.387241 4.972905 6.948331 2.531353 5.200819 36 H 4.788424 3.935559 5.469950 3.112605 5.151750 37 H 3.828427 4.638651 7.093513 3.848331 5.928571 38 H 5.213333 4.583511 6.352674 0.972431 2.489900 39 H 6.456329 4.491545 4.493568 2.327629 3.852551 40 H 6.947517 2.570584 2.608060 5.835946 5.082169 41 H 8.350638 5.191191 2.597329 4.752526 5.396520 42 H 5.819456 3.141924 5.825330 4.845629 2.128205 43 H 2.452851 6.813761 11.103354 6.151740 6.680138 44 H 8.044353 6.183177 6.756149 4.635473 3.129852 45 H 4.440704 8.713812 12.665943 7.041137 8.076663 46 H 4.896772 7.383335 10.108329 3.878901 5.884790 47 H 6.781882 10.856910 14.516532 8.491933 9.724630 48 H 7.107955 9.841447 12.363957 6.144574 8.018171 6 7 8 9 10 6 N 0.000000 7 N 5.128794 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611965 10.690410 12.759254 0.000000 10 C 3.201990 2.981205 4.423797 10.330260 0.000000 11 C 2.490947 4.471821 5.864102 10.044599 1.558469 12 C 3.546767 2.429836 3.603241 10.345054 1.548969 13 C 4.651254 3.361897 4.202509 11.777025 1.536031 14 C 3.033959 5.406786 6.925929 10.125842 2.553598 15 C 1.297101 4.929667 6.486100 8.868928 2.546650 16 C 5.508878 4.202366 4.384146 12.882481 2.574552 17 C 5.474629 3.648191 4.514145 12.164903 2.548105 18 C 1.379164 6.025080 7.798729 6.864970 4.409808 19 C 6.841747 5.097196 4.855246 14.181166 3.864371 20 C 6.814170 4.638013 4.972106 13.521385 3.842374 21 C 6.045370 2.199915 1.323249 12.291846 3.533641 22 C 2.313953 6.501236 7.981577 7.766928 4.790916 23 C 7.380048 5.253975 5.111421 14.447254 4.328620 24 C 2.457777 6.734995 8.664415 5.389479 5.513619 25 C 6.438985 1.321936 1.355270 11.795005 4.084958 26 C 3.735789 7.970159 9.815323 4.831764 6.816748 27 C 2.840064 6.456655 8.560175 4.832805 5.542949 28 C 4.873357 8.815531 10.740597 3.509202 7.909238 29 C 4.222725 7.469149 9.602513 3.510193 6.836716 30 C 5.068972 8.593185 10.644542 2.595228 7.918915 31 C 6.470232 9.723451 11.790468 1.159907 9.240193 32 H 3.327751 4.961737 5.978084 10.939363 2.141034 33 H 2.958323 2.719625 4.199312 9.358145 2.164171 34 H 3.984509 3.304806 3.917194 10.987758 2.197616 35 H 2.806587 5.333242 7.109615 9.343480 2.828948 36 H 4.067799 5.511719 6.830670 11.088589 2.770945 37 H 3.275201 6.411642 7.883524 10.193932 3.500334 38 H 3.767295 1.994494 4.084694 9.645661 1.934834 39 H 5.244918 3.546445 4.833571 11.460792 2.712247 40 H 7.577532 5.918618 5.380265 15.024189 4.726070 41 H 7.553712 5.223292 5.576224 13.927952 4.711129 42 H 6.370332 3.227705 2.152409 12.887527 3.924263 43 H 3.356420 7.349187 8.728602 7.731824 5.807140 44 H 7.161173 2.101089 2.150113 11.994396 4.924054 45 H 4.090998 8.427705 10.126029 5.633784 7.124796 46 H 2.470217 5.641850 7.812099 5.650901 4.739355 47 H 5.836342 9.796677 11.662161 3.491277 8.897579 48 H 4.855119 7.553157 9.741114 3.492709 7.149260 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076885 0.000000 15 C 1.507426 2.898757 3.870192 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843059 4.491975 17 C 3.564829 3.640088 1.394835 3.625709 4.911126 18 C 3.672512 4.406982 5.888882 4.292910 2.217589 19 C 4.448664 4.387793 2.448884 4.865568 5.831365 20 C 4.742553 4.799640 2.438428 4.687725 6.166938 21 C 4.829144 2.528576 3.455752 6.032729 5.411973 22 C 3.915522 4.547904 6.180642 4.770633 2.436396 23 C 5.075026 5.074523 2.792690 5.195445 6.528467 24 C 4.940211 5.517391 7.019200 5.351650 3.585573 25 C 5.612377 3.474717 4.082219 6.531042 6.171326 26 C 6.159808 6.697139 8.324845 6.588086 4.722603 27 C 5.223602 5.702559 7.005815 5.439280 4.124994 28 C 7.353196 7.809803 9.421983 7.673053 5.972286 29 C 6.584907 6.972316 8.273939 6.707032 5.509739 30 C 7.536857 7.930537 9.400823 7.725766 6.302171 31 C 8.917547 9.253856 10.702388 9.039713 7.719359 32 H 1.093467 2.822019 2.633796 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182339 2.623365 34 H 2.745628 1.089025 2.864092 4.224503 3.068268 35 H 2.166967 4.188978 3.543373 1.090504 2.754198 36 H 2.171127 4.245854 2.706116 1.092575 3.447286 37 H 2.163814 4.705964 4.019071 1.092491 2.726414 38 H 3.224086 2.423406 2.714985 3.778770 3.754276 39 H 3.750661 3.881724 2.129997 3.627310 4.936289 40 H 5.162446 5.067569 3.424270 5.647771 6.474511 41 H 5.623026 5.708146 3.422477 5.388869 7.022416 42 H 4.986637 2.864443 3.751587 6.271686 5.565999 43 H 4.950511 5.418663 7.180143 5.814027 3.496090 44 H 6.467816 4.457815 4.880302 7.254508 7.021398 45 H 6.338992 6.915980 8.606232 6.862068 4.846496 46 H 4.579266 5.054922 6.143988 4.723207 3.723810 47 H 8.289087 8.736029 10.413645 8.629521 6.866356 48 H 7.051653 7.371531 8.509389 7.060938 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795510 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507456 4.150123 6.834395 4.228042 4.783206 22 C 6.653992 7.279241 1.367493 8.009154 8.549080 23 C 2.365001 2.384212 8.634194 1.386009 1.384998 24 C 7.898639 7.768202 1.475717 9.252283 9.141084 25 C 4.679815 4.176687 7.309269 5.291829 4.839182 26 C 9.122456 9.132788 2.510165 10.487824 10.500066 27 C 8.070592 7.526651 2.483628 9.377313 8.904949 28 C 10.311130 10.121032 3.780564 11.669263 11.501250 29 C 9.389003 8.691887 3.763270 10.677549 10.058595 30 C 10.432052 9.925709 4.269778 11.757019 11.303132 31 C 11.779590 11.144967 5.705076 13.089568 12.511961 32 H 2.752654 3.847546 4.310249 3.981533 4.817582 33 H 4.137886 4.472831 3.614626 5.461304 5.724951 34 H 2.924116 4.162135 4.691591 4.203936 5.160129 35 H 4.569056 3.833379 4.108215 5.591164 4.990695 36 H 3.382798 3.002423 5.356048 4.169218 3.852653 37 H 4.562515 4.628519 4.322233 5.530351 5.582849 38 H 3.997698 2.875664 4.910839 5.046252 4.189735 39 H 3.350407 1.082991 6.585577 3.865882 2.145747 40 H 2.151637 3.865306 8.646200 1.082430 3.409725 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408158 4.635737 7.084832 4.055912 5.149402 43 H 7.571048 8.316338 2.212137 8.915902 9.573274 44 H 5.564354 4.715873 8.036222 6.059607 5.269560 45 H 9.261021 9.534274 2.740455 10.626903 10.874319 46 H 7.292859 6.555288 2.672250 8.557472 7.925282 47 H 11.250947 11.156310 4.655166 12.616711 12.534236 48 H 9.713967 8.762339 4.630497 10.948707 10.096795 21 22 23 24 25 21 C 0.000000 22 C 6.883711 0.000000 23 C 4.793978 8.842638 0.000000 24 C 7.836981 2.538236 9.782028 0.000000 25 C 2.090758 7.714239 5.337655 8.011840 0.000000 26 C 8.962247 3.032469 11.089393 1.400410 9.214457 27 C 7.904901 3.763396 9.719281 1.400180 7.717838 28 C 9.991642 4.412566 12.187475 2.421604 10.032176 29 C 9.051713 4.946523 10.949365 2.421763 8.671810 30 C 10.032999 5.208666 12.125536 2.794253 9.787145 31 C 11.264438 6.620030 13.397116 4.229573 10.866952 32 H 4.832390 4.221652 4.844501 5.693783 5.970314 33 H 3.239836 3.839519 6.111255 4.610165 3.884118 34 H 2.644987 4.512855 5.148840 5.949140 4.135966 35 H 6.342218 4.879199 5.738578 4.915886 6.512683 36 H 6.020561 5.792048 4.340003 6.411928 6.495225 37 H 6.910538 4.657976 5.956815 5.393524 7.551829 38 H 3.706188 5.655046 5.089523 5.584813 3.186865 39 H 4.601312 7.259723 3.369525 7.387648 4.190725 40 H 4.716426 8.514400 2.161245 9.971992 6.020286 41 H 5.589479 9.419016 2.144021 9.810771 5.315652 42 H 1.080335 6.930157 4.875648 8.206757 3.150129 43 H 7.622438 1.079864 9.812712 2.942944 8.518545 44 H 3.134926 8.552243 5.900733 8.602986 1.080376 45 H 9.178672 2.745575 11.343462 2.162023 9.655660 46 H 7.215395 4.024589 8.804386 2.146265 6.909464 47 H 10.891916 5.076195 13.183341 3.404404 10.994686 48 H 9.318948 5.884798 11.090359 3.404816 8.700913 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073923 7.526059 8.390384 33 H 5.750915 4.818842 6.824288 6.056763 6.956221 34 H 7.015437 6.353468 8.221996 7.663086 8.508095 35 H 6.210142 4.757908 7.160884 5.938343 7.045180 36 H 7.669188 6.419470 8.737461 7.657833 8.733863 37 H 6.493489 5.652893 7.607469 6.899537 7.785940 38 H 6.944167 5.172116 7.784640 6.247527 7.483238 39 H 8.780646 6.968212 9.661174 8.040822 9.333619 40 H 11.149568 10.204551 12.379726 11.532022 12.556124 41 H 11.192489 9.447367 12.120988 10.522454 11.817587 42 H 9.263744 8.440881 10.375495 9.645464 10.549685 43 H 2.930442 4.299418 4.259049 5.300302 5.283874 44 H 9.809220 8.158542 10.519597 8.993290 10.147713 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270256 3.313872 0.000000 34 H 9.872202 2.594742 1.778499 0.000000 35 H 8.294513 3.058488 4.278985 4.728827 0.000000 36 H 10.021368 2.493457 4.742655 4.532184 1.775994 37 H 9.104863 2.475121 4.897102 4.856677 1.774472 38 H 8.649781 4.034890 2.569634 3.478564 3.478442 39 H 10.483953 4.302114 4.508537 4.618765 3.515522 40 H 13.915362 4.512836 6.141363 4.679014 6.467902 41 H 12.962906 5.792900 6.572437 6.160337 5.545464 42 H 11.829466 4.755453 3.633474 2.541233 6.740804 43 H 6.623981 5.157246 4.670317 5.287201 5.937308 44 H 11.132227 6.907461 4.774193 5.187607 7.119973 45 H 4.583850 6.829567 6.007277 7.069191 6.643117 46 H 4.598122 5.586615 4.273229 5.818331 3.954946 47 H 2.675286 8.948475 7.739562 9.080467 8.161412 48 H 2.675750 8.057724 6.507051 8.166161 6.183161 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977589 4.813990 0.000000 39 H 3.143470 4.684460 2.397747 0.000000 40 H 4.979126 6.186074 6.023271 4.948233 0.000000 41 H 4.515223 6.282289 4.737425 2.494678 4.297680 42 H 6.246820 7.042588 4.523117 5.258010 4.312470 43 H 6.830869 5.624814 6.643491 8.317690 9.353765 44 H 7.182734 8.308135 3.710948 4.566082 6.818829 45 H 7.950133 6.656931 7.497070 9.292689 11.200929 46 H 5.626297 5.096643 4.213175 5.940940 9.436975 47 H 9.706073 8.494134 8.831146 10.722197 13.289965 48 H 7.927327 7.346532 6.302331 8.005904 11.860434 41 42 43 44 45 41 H 0.000000 42 H 6.046207 0.000000 43 H 10.462229 7.600892 0.000000 44 H 5.546837 4.165933 9.359519 0.000000 45 H 11.636222 9.358162 2.296358 10.332085 0.000000 46 H 8.423852 7.820558 4.765321 7.320293 4.294493 47 H 13.174198 11.229209 4.716385 11.492245 2.455402 48 H 10.457896 10.006390 6.316241 8.899147 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688558514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267277664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3342 2933. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003130 -0.000002215 2 9 0.000000297 -0.000002050 -0.000000406 3 9 -0.000000292 0.000001770 0.000000322 4 8 -0.000000129 0.000001512 0.000000668 5 7 0.000000042 -0.000000634 0.000002641 6 7 0.000000007 -0.000000311 -0.000001369 7 7 -0.000000239 0.000000044 0.000003851 8 7 0.000000071 -0.000000484 0.000005256 9 7 -0.000000413 0.000001822 -0.000000280 10 6 -0.000000158 0.000000091 0.000000197 11 6 0.000000040 -0.000000259 -0.000001662 12 6 0.000000163 -0.000001037 0.000001329 13 6 -0.000000196 0.000000608 0.000000035 14 6 -0.000000209 0.000001016 -0.000002845 15 6 0.000000140 -0.000001217 -0.000001557 16 6 0.000000172 -0.000000524 -0.000000094 17 6 -0.000000199 0.000002130 0.000000675 18 6 0.000000243 -0.000001370 -0.000001630 19 6 0.000000117 -0.000000161 0.000000061 20 6 -0.000000426 0.000002557 0.000000493 21 6 0.000000777 -0.000001747 0.000003756 22 6 0.000000480 -0.000002964 -0.000001908 23 6 -0.000000262 0.000001435 0.000000147 24 6 0.000000136 -0.000000712 -0.000001338 25 6 0.000000142 0.000000490 0.000004963 26 6 0.000000217 -0.000001602 -0.000001807 27 6 -0.000000135 0.000000878 -0.000000696 28 6 0.000000041 -0.000001032 -0.000001384 29 6 -0.000000360 0.000001508 -0.000000394 30 6 -0.000000207 0.000000626 -0.000000827 31 6 0.000000070 0.000001300 -0.000000715 32 1 0.000000200 -0.000001263 -0.000002007 33 1 0.000000213 -0.000001368 0.000001470 34 1 0.000000408 -0.000002320 0.000000920 35 1 -0.000000351 0.000001966 -0.000002465 36 1 -0.000000275 0.000001572 -0.000002783 37 1 -0.000000157 0.000000642 -0.000004045 38 1 -0.000000273 0.000001633 0.000001692 39 1 -0.000000547 0.000002987 0.000000631 40 1 0.000000138 -0.000001081 -0.000000253 41 1 -0.000000598 0.000003772 0.000000755 42 1 0.000000451 -0.000002498 0.000003357 43 1 0.000000615 -0.000003924 -0.000002044 44 1 -0.000000192 0.000001485 0.000005886 45 1 0.000000418 -0.000002799 -0.000002295 46 1 -0.000000243 0.000001540 -0.000000353 47 1 0.000000272 -0.000001642 -0.000001825 48 1 -0.000000422 0.000002745 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005886 RMS 0.000001629 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 0.000000115 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 1.27D-11 DEPred=-3.51D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00307 0.00373 0.00479 0.00655 Eigenvalues --- 0.00843 0.00991 0.01141 0.01488 0.01527 Eigenvalues --- 0.01746 0.01882 0.01964 0.02101 0.02107 Eigenvalues --- 0.02149 0.02166 0.02189 0.02198 0.02209 Eigenvalues --- 0.02214 0.02215 0.02229 0.02250 0.02262 Eigenvalues --- 0.02274 0.02285 0.02294 0.02342 0.02466 Eigenvalues --- 0.02513 0.02726 0.02799 0.03677 0.03920 Eigenvalues --- 0.04947 0.05047 0.05295 0.05543 0.05616 Eigenvalues --- 0.05689 0.06003 0.06457 0.06527 0.07030 Eigenvalues --- 0.07667 0.08241 0.08322 0.09299 0.12293 Eigenvalues --- 0.14619 0.14882 0.15353 0.15923 0.15977 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16089 0.16164 0.16335 0.17100 Eigenvalues --- 0.17554 0.19328 0.20285 0.21971 0.22186 Eigenvalues --- 0.22762 0.23148 0.23327 0.23914 0.24022 Eigenvalues --- 0.24319 0.24793 0.24846 0.24974 0.25141 Eigenvalues --- 0.25317 0.25859 0.26134 0.26678 0.27324 Eigenvalues --- 0.28423 0.29020 0.29720 0.30383 0.31931 Eigenvalues --- 0.32466 0.32599 0.33219 0.34476 0.34517 Eigenvalues --- 0.34547 0.34631 0.34714 0.34868 0.35074 Eigenvalues --- 0.35446 0.35489 0.35553 0.35607 0.35651 Eigenvalues --- 0.35709 0.35747 0.36010 0.36058 0.36212 Eigenvalues --- 0.36300 0.40397 0.41513 0.42077 0.42672 Eigenvalues --- 0.42871 0.43474 0.44393 0.45838 0.46436 Eigenvalues --- 0.46744 0.46833 0.47362 0.47738 0.47845 Eigenvalues --- 0.48249 0.49200 0.49943 0.50126 0.51801 Eigenvalues --- 0.52451 0.53550 0.55053 0.56372 0.60969 Eigenvalues --- 0.63754 0.65419 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.36840085D-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: 0.66158 0.33842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 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0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92712 0.00000 0.00001 -0.00001 -0.00001 -2.92713 D90 0.21614 0.00000 0.00001 -0.00001 -0.00000 0.21613 D91 0.22933 0.00000 0.00001 -0.00001 -0.00000 0.22932 D92 -2.91060 0.00000 0.00001 -0.00001 0.00000 -2.91060 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.889049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760998 -1.705545 2.595676 2 9 0 -3.549858 -0.990114 1.769170 3 9 0 -6.992511 -0.954767 -1.395881 4 8 0 -0.814898 0.233597 -1.268221 5 7 0 -2.115208 2.018403 0.699897 6 7 0 1.554679 -1.054371 0.250355 7 7 0 -1.846389 2.725104 -0.422563 8 7 0 -3.654788 3.571704 0.625288 9 7 0 8.629481 0.996624 -1.668661 10 6 0 -1.513363 -0.223581 -0.136433 11 6 0 -0.879283 -1.582882 0.286732 12 6 0 -1.363339 0.816520 1.001543 13 6 0 -2.998601 -0.432829 -0.467607 14 6 0 -0.818254 -2.562413 -0.889794 15 6 0 0.488376 -1.411248 0.896967 16 6 0 -3.943181 -0.800821 0.488947 17 6 0 -3.470807 -0.251726 -1.767525 18 6 0 2.657447 -0.985975 1.075774 19 6 0 -5.286570 -0.982306 0.210847 20 6 0 -4.810225 -0.423498 -2.099740 21 6 0 -3.199244 2.529239 1.301108 22 6 0 2.415486 -1.303196 2.383774 23 6 0 -5.696062 -0.785852 -1.098635 24 6 0 3.952189 -0.574306 0.499656 25 6 0 -2.796613 3.644118 -0.421158 26 6 0 5.150536 -0.725481 1.208357 27 6 0 3.987693 -0.017283 -0.784466 28 6 0 6.355405 -0.321123 0.656552 29 6 0 5.187296 0.388565 -1.347592 30 6 0 6.376827 0.239184 -0.626049 31 6 0 7.622635 0.657845 -1.202965 32 1 0 -1.531816 -1.999893 1.058725 33 1 0 -0.308634 1.079685 1.102014 34 1 0 -1.729291 0.428584 1.951048 35 1 0 -0.158115 -2.178137 -1.668091 36 1 0 -1.813814 -2.713996 -1.313589 37 1 0 -0.436532 -3.528286 -0.550803 38 1 0 -1.009731 1.181066 -1.368055 39 1 0 -2.757258 0.025025 -2.533765 40 1 0 -5.983813 -1.264657 0.989169 41 1 0 -5.164382 -0.280496 -3.113271 42 1 0 -3.607881 2.119697 2.213476 43 1 0 3.100193 -1.310092 3.218780 44 1 0 -2.865153 4.390448 -1.199300 45 1 0 5.151546 -1.173560 2.195764 46 1 0 3.060965 0.095167 -1.334459 47 1 0 7.278847 -0.442888 1.211026 48 1 0 5.206616 0.821564 -2.341248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752891 4.676607 0.000000 4 O 4.601458 4.266523 6.292171 0.000000 5 N 5.072901 3.500392 6.084416 2.958011 0.000000 6 N 2.560173 5.326089 8.704854 3.095130 4.807504 7 N 5.961450 4.637710 6.400889 2.826078 1.353369 8 N 7.157580 4.704218 5.976158 4.774234 2.188291 9 N 9.348760 12.810235 15.745761 9.483610 11.049997 10 C 3.851409 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371599 2.391991 3.829813 12 C 3.662632 2.938375 6.369669 2.406743 1.449420 13 C 5.013790 2.370152 4.133453 2.419435 2.855168 14 C 3.921321 4.123575 6.400164 2.821506 5.019271 15 C 1.745436 4.152761 7.837678 3.015307 4.310451 16 C 5.233176 1.352592 3.588132 3.734143 3.366602 17 C 6.249742 3.613817 3.610372 2.745669 3.616532 18 C 2.534640 6.245915 9.961514 4.363353 5.652062 19 C 6.540915 2.333366 2.343623 4.864352 4.393286 20 C 7.397912 4.108290 2.353728 4.133502 4.589550 21 C 5.940776 3.567613 5.813857 4.190052 1.340725 22 C 1.715843 6.005089 10.144832 5.112160 5.864780 23 C 7.495825 3.587787 1.340772 4.989369 4.890918 24 C 3.982048 7.620058 11.114148 5.148127 6.601177 25 C 7.097660 5.180832 6.301222 4.034397 2.089026 26 C 4.706721 8.722466 12.421282 6.529906 7.783217 27 C 4.968616 8.017614 11.037100 4.833408 6.602481 28 C 6.080643 9.989980 13.519647 7.444844 8.787863 29 C 6.287032 9.378317 12.253758 6.004719 7.757265 30 C 6.760105 10.285297 13.444603 7.220341 8.777153 31 C 8.191297 11.677926 14.705109 8.448444 10.014868 32 H 2.775943 2.365772 6.077546 3.304108 4.076249 33 H 3.336561 3.903166 7.419750 2.567135 2.075235 34 H 3.342393 2.315221 6.388825 3.352287 2.059571 35 H 4.387234 4.972935 6.948360 2.531348 5.200820 36 H 4.788422 3.935609 5.469969 3.112587 5.151753 37 H 3.828419 4.638684 7.093520 3.848326 5.928572 38 H 5.213364 4.583497 6.352654 0.972432 2.489908 39 H 6.456327 4.491545 4.493567 2.327631 3.852578 40 H 6.947497 2.570585 2.608059 5.835946 5.082151 41 H 8.350626 5.191191 2.597330 4.752527 5.396540 42 H 5.819421 3.141927 5.825420 4.845652 2.128204 43 H 2.452851 6.813732 11.103335 6.151756 6.680124 44 H 8.044373 6.183130 6.756113 4.635483 3.129851 45 H 4.440703 8.713786 12.665935 7.041145 8.076630 46 H 4.896771 7.383314 10.108339 3.878899 5.884743 47 H 6.781881 10.856880 14.516530 8.491937 9.724581 48 H 7.107955 9.841421 12.363971 6.144569 8.018111 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977083 2.255001 0.000000 9 N 7.611966 10.690381 12.759173 0.000000 10 C 3.201984 2.981195 4.423812 10.330243 0.000000 11 C 2.490947 4.471816 5.864112 10.044601 1.558469 12 C 3.546737 2.429837 3.603241 10.344993 1.548969 13 C 4.651252 3.361869 4.202533 11.777018 1.536031 14 C 3.033965 5.406774 6.925951 10.125862 2.553598 15 C 1.297101 4.929675 6.486095 8.868928 2.546650 16 C 5.508873 4.202326 4.384146 12.882466 2.574553 17 C 5.474631 3.648174 4.514202 12.164914 2.548105 18 C 1.379164 6.025086 7.798698 6.864970 4.409802 19 C 6.841743 5.097151 4.855253 14.181157 3.864370 20 C 6.814173 4.637989 4.972168 13.521401 3.842375 21 C 6.045339 2.199915 1.323249 12.291752 3.533658 22 C 2.313953 6.501254 7.981551 7.766926 4.790915 23 C 7.380049 5.253939 5.111458 14.447260 4.328620 24 C 2.457777 6.734991 8.664369 5.389479 5.513609 25 C 6.438980 1.321936 1.355270 11.794961 4.084960 26 C 3.735790 7.970157 9.815269 4.831763 6.816738 27 C 2.840064 6.456638 8.560126 4.832805 5.542935 28 C 4.873358 8.815521 10.740533 3.509202 7.909226 29 C 4.222725 7.469124 9.602452 3.510193 6.836700 30 C 5.068972 8.593165 10.644474 2.595228 7.918900 31 C 6.470233 9.723425 11.790392 1.159907 9.240177 32 H 3.327751 4.961730 5.978091 10.939365 2.141033 33 H 2.958285 2.719638 4.199307 9.358068 2.164169 34 H 3.984466 3.304807 3.917191 10.987681 2.197617 35 H 2.806591 5.333234 7.109640 9.343498 2.828951 36 H 4.067803 5.511697 6.830699 11.088606 2.770944 37 H 3.275215 6.411633 7.883541 10.193969 3.500335 38 H 3.767311 1.994494 4.084715 9.645662 1.934832 39 H 5.244923 3.546446 4.833643 11.460812 2.712247 40 H 7.577528 5.918569 5.380256 15.024174 4.726070 41 H 7.553717 5.223276 5.576301 13.927978 4.711129 42 H 6.370289 3.227704 2.152409 12.887409 3.924287 43 H 3.356420 7.349209 8.728569 7.731821 5.807139 44 H 7.161178 2.101088 2.150113 11.994371 4.924053 45 H 4.090999 8.427710 10.125978 5.633783 7.124789 46 H 2.470216 5.641829 7.812058 5.650902 4.739340 47 H 5.836343 9.796668 11.662093 3.491276 8.897567 48 H 4.855119 7.553125 9.741052 3.492710 7.149243 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910430 3.076895 0.000000 15 C 1.507427 2.898747 3.870190 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843085 4.491971 17 C 3.564820 3.640097 1.394835 3.625703 4.911124 18 C 3.672512 4.406951 5.888877 4.292915 2.217589 19 C 4.448666 4.387792 2.448883 4.865593 5.831360 20 C 4.742545 4.799649 2.438428 4.687725 6.166934 21 C 4.829154 2.528576 3.455787 6.032752 5.411960 22 C 3.915522 4.547887 6.180635 4.770634 2.436396 23 C 5.075023 5.074528 2.792690 5.195459 6.528462 24 C 4.940211 5.517348 7.019195 5.351661 3.585573 25 C 5.612379 3.474718 4.082212 6.531046 6.171332 26 C 6.159809 6.697097 8.324839 6.588097 4.722603 27 C 5.223602 5.702508 7.005810 5.439293 4.124994 28 C 7.353197 7.809754 9.421976 7.673067 5.972286 29 C 6.584907 6.972259 8.273933 6.707047 5.509739 30 C 7.536858 7.930481 9.400816 7.725781 6.302171 31 C 8.917548 9.253797 10.702381 9.039731 7.719360 32 H 1.093467 2.822027 2.633787 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182331 2.623360 34 H 2.745625 1.089025 2.864100 4.224504 3.068243 35 H 2.166967 4.188972 3.543391 1.090504 2.754196 36 H 2.171127 4.245857 2.706128 1.092574 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224088 2.423412 2.714971 3.778761 3.754297 39 H 3.750648 3.881736 2.129997 3.627288 4.936288 40 H 5.162452 5.067567 3.424270 5.647803 6.474505 41 H 5.623015 5.708157 3.422477 5.388861 7.022412 42 H 4.986651 2.864441 3.751642 6.271719 5.565977 43 H 4.950510 5.418648 7.180134 5.814028 3.496090 44 H 6.467816 4.457816 4.880286 7.254507 7.021408 45 H 6.338994 6.915945 8.606225 6.862076 4.846496 46 H 4.579264 5.054870 6.143985 4.723219 3.723810 47 H 8.289088 8.735981 10.413637 8.629535 6.866357 48 H 7.051653 7.371471 8.509384 7.060955 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795511 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507471 4.150184 6.834350 4.228067 4.783272 22 C 6.653976 7.279239 1.367493 8.009136 8.549075 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898626 7.768207 1.475717 9.252273 9.141089 25 C 4.679786 4.176703 7.309264 5.291797 4.839191 26 C 9.122441 9.132791 2.510165 10.487811 10.500070 27 C 8.070581 7.526658 2.483629 9.377306 8.904960 28 C 10.311114 10.121038 3.780564 11.669250 11.501258 29 C 9.388990 8.691897 3.763270 10.677542 10.058609 30 C 10.432037 9.925717 4.269778 11.757009 11.303143 31 C 11.779575 11.144977 5.705075 13.089558 12.511975 32 H 2.752653 3.847526 4.310250 3.981527 4.817560 33 H 4.137885 4.472834 3.614592 5.461303 5.724955 34 H 2.924121 4.162149 4.691541 4.203944 5.160144 35 H 4.569085 3.833389 4.108217 5.591196 4.990712 36 H 3.382836 3.002408 5.356052 4.169255 3.852648 37 H 4.562536 4.628508 4.322246 5.530371 5.582841 38 H 3.997682 2.875650 4.910862 5.046233 4.189718 39 H 3.350407 1.082991 6.585585 3.865881 2.145746 40 H 2.151637 3.865306 8.646187 1.082430 3.409724 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408204 4.635818 7.084766 4.055977 5.149496 43 H 7.571029 8.316335 2.212137 8.915880 9.573267 44 H 5.564315 4.715876 8.036231 6.059560 5.269552 45 H 9.261005 9.534275 2.740454 10.626887 10.874320 46 H 7.292850 6.555297 2.672250 8.557468 7.925295 47 H 11.250930 11.156315 4.655166 12.616697 12.534242 48 H 9.713956 8.762351 4.630497 10.948703 10.096813 21 22 23 24 25 21 C 0.000000 22 C 6.883671 0.000000 23 C 4.794027 8.842626 0.000000 24 C 7.836920 2.538235 9.782026 0.000000 25 C 2.090758 7.714243 5.337641 8.011824 0.000000 26 C 8.962178 3.032468 11.089389 1.400410 9.214440 27 C 7.904838 3.763396 9.719285 1.400180 7.717814 28 C 9.991563 4.412564 12.187473 2.421603 10.032150 29 C 9.051639 4.946522 10.949371 2.421763 8.671777 30 C 10.032917 5.208665 12.125538 2.794252 9.787112 31 C 11.264349 6.620028 13.397120 4.229573 10.866912 32 H 4.832402 4.221651 4.844485 5.693784 5.970312 33 H 3.239826 3.839513 6.111257 4.610112 3.884123 34 H 2.644983 4.512814 5.148853 5.949080 4.135964 35 H 6.342240 4.879197 5.738606 4.915893 6.512693 36 H 6.020596 5.792049 4.340022 6.411936 6.495224 37 H 6.910555 4.657980 5.956822 5.393546 7.551832 38 H 3.706207 5.655077 5.089504 5.584830 3.186877 39 H 4.601380 7.259728 3.369524 7.387660 4.190762 40 H 4.716437 8.514378 2.161245 9.971978 6.020244 41 H 5.589554 9.419013 2.144021 9.810781 5.315674 42 H 1.080335 6.930091 4.875735 8.206674 3.150129 43 H 7.622391 1.079864 9.812696 2.942944 8.518549 44 H 3.134926 8.552260 5.900701 8.602987 1.080376 45 H 9.178607 2.745574 11.343455 2.162023 9.655647 46 H 7.215340 4.024589 8.804392 2.146265 6.909442 47 H 10.891834 5.076194 13.183339 3.404404 10.994659 48 H 9.318873 5.884798 11.090368 3.404817 8.700876 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750867 4.818772 6.824230 6.056688 6.956150 34 H 7.015375 6.353404 8.221928 7.663016 8.508023 35 H 6.210149 4.757921 7.160895 5.938359 7.045194 36 H 7.669197 6.419479 8.737473 7.657845 8.733875 37 H 6.493511 5.652920 7.607496 6.899567 7.785971 38 H 6.944186 5.172124 7.784654 6.247530 7.483245 39 H 8.780657 6.968227 9.661188 8.040840 9.333635 40 H 11.149551 10.204541 12.379709 11.532011 12.556110 41 H 11.192498 9.447385 12.121002 10.522476 11.817607 42 H 9.263648 8.440799 10.375388 9.645371 10.549579 43 H 2.930440 4.299418 4.259047 5.300301 5.283872 44 H 9.809221 8.158534 10.519590 8.993275 10.147699 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270181 3.313887 0.000000 34 H 9.872127 2.594752 1.778499 0.000000 35 H 8.294529 3.058488 4.278965 4.728822 0.000000 36 H 10.021383 2.493459 4.742649 4.532197 1.775994 37 H 9.104898 2.475119 4.897097 4.856677 1.774472 38 H 8.649784 4.034889 2.569642 3.478569 3.478436 39 H 10.483971 4.302091 4.508543 4.618780 3.515517 40 H 13.915347 4.512836 6.141362 4.679020 6.467939 41 H 12.962930 5.792875 6.572443 6.160354 5.545475 42 H 11.829352 4.755473 3.633457 2.541227 6.740833 43 H 6.623978 5.157245 4.670315 5.287160 5.937305 44 H 11.132207 6.907454 4.774201 5.187605 7.119981 45 H 4.583850 6.829569 6.007242 7.069135 6.643121 46 H 4.598123 5.586613 4.273157 5.818271 3.954959 47 H 2.675286 8.948477 7.739507 9.080399 8.161422 48 H 2.675750 8.057724 6.506970 8.166092 6.183178 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977565 4.813985 0.000000 39 H 3.143431 4.684435 2.397740 0.000000 40 H 4.979174 6.186103 6.023251 4.948233 0.000000 41 H 4.515206 6.282273 4.737410 2.494678 4.297680 42 H 6.246876 7.042614 4.523138 5.258090 4.312520 43 H 6.830870 5.624817 6.643524 8.317695 9.353737 44 H 7.182723 8.308135 3.710957 4.566110 6.818772 45 H 7.950141 6.656949 7.497093 9.292697 11.200910 46 H 5.626305 5.096667 4.213178 5.940957 9.436968 47 H 9.706085 8.494162 8.831162 10.722210 13.289946 48 H 7.927340 7.346564 6.302327 8.005924 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046309 0.000000 43 H 10.462225 7.600813 0.000000 44 H 5.546842 4.165933 9.359538 0.000000 45 H 11.636227 9.358067 2.296356 10.332091 0.000000 46 H 8.423872 7.820490 4.765321 7.320285 4.294493 47 H 13.174212 11.229096 4.716383 11.492238 2.455403 48 H 10.457923 10.006299 6.316240 8.899125 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697257566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275977022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2383 721. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000448 -0.000003125 -0.000002052 2 9 0.000000318 -0.000002091 -0.000000331 3 9 -0.000000502 0.000001769 0.000000225 4 8 -0.000000349 0.000001489 0.000000358 5 7 -0.000000084 -0.000000778 0.000003152 6 7 -0.000000080 -0.000000386 -0.000001337 7 7 0.000000113 0.000000758 0.000003605 8 7 0.000000372 -0.000000821 0.000004913 9 7 -0.000000463 0.000001736 -0.000000322 10 6 0.000000024 0.000000196 0.000000311 11 6 0.000000133 -0.000000413 -0.000001595 12 6 0.000000314 -0.000001318 0.000001147 13 6 -0.000000102 0.000000521 0.000000259 14 6 -0.000000258 0.000001126 -0.000002761 15 6 0.000000212 -0.000001002 -0.000001799 16 6 0.000000353 -0.000000469 -0.000000111 17 6 -0.000000461 0.000002219 0.000000283 18 6 0.000000323 -0.000001287 -0.000001450 19 6 -0.000000449 -0.000000190 -0.000000416 20 6 -0.000000373 0.000002551 0.000000512 21 6 0.000000230 -0.000001631 0.000003764 22 6 0.000000451 -0.000002943 -0.000001970 23 6 0.000000185 0.000001337 0.000000683 24 6 0.000000078 -0.000000779 -0.000001396 25 6 -0.000000044 0.000000499 0.000005033 26 6 0.000000157 -0.000001474 -0.000001854 27 6 -0.000000185 0.000000767 -0.000000547 28 6 0.000000037 -0.000000941 -0.000001619 29 6 -0.000000154 0.000001481 -0.000000343 30 6 -0.000000145 0.000000557 -0.000000778 31 6 0.000000064 0.000001382 -0.000000651 32 1 0.000000191 -0.000001353 -0.000001929 33 1 0.000000294 -0.000001301 0.000001480 34 1 0.000000321 -0.000002325 0.000000936 35 1 -0.000000380 0.000001952 -0.000002442 36 1 -0.000000347 0.000001566 -0.000002819 37 1 -0.000000153 0.000000608 -0.000004049 38 1 -0.000000120 0.000001671 0.000001774 39 1 -0.000000423 0.000003087 0.000000713 40 1 0.000000270 -0.000001113 -0.000000219 41 1 -0.000000603 0.000003804 0.000000790 42 1 0.000000372 -0.000002631 0.000003350 43 1 0.000000591 -0.000003966 -0.000002085 44 1 -0.000000151 0.000001460 0.000005941 45 1 0.000000420 -0.000002781 -0.000002238 46 1 -0.000000265 0.000001531 -0.000000384 47 1 0.000000240 -0.000001628 -0.000001815 48 1 -0.000000421 0.000002681 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005941 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000083 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= 1.64D-11 DEPred=-6.89D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00207 0.00281 0.00320 0.00478 0.00612 Eigenvalues --- 0.00826 0.00956 0.01174 0.01474 0.01489 Eigenvalues --- 0.01745 0.01871 0.01956 0.02088 0.02104 Eigenvalues --- 0.02150 0.02166 0.02176 0.02196 0.02208 Eigenvalues --- 0.02211 0.02214 0.02225 0.02249 0.02259 Eigenvalues --- 0.02275 0.02284 0.02290 0.02340 0.02478 Eigenvalues --- 0.02516 0.02664 0.02786 0.03524 0.03911 Eigenvalues --- 0.04942 0.05147 0.05275 0.05527 0.05616 Eigenvalues --- 0.05687 0.05974 0.06470 0.06509 0.07053 Eigenvalues --- 0.07659 0.08248 0.08335 0.09301 0.12339 Eigenvalues --- 0.14203 0.15089 0.15414 0.15918 0.15972 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16024 0.16074 0.16166 0.16315 0.17084 Eigenvalues --- 0.17458 0.19352 0.20663 0.21878 0.22021 Eigenvalues --- 0.22774 0.22813 0.23298 0.23892 0.24000 Eigenvalues --- 0.24192 0.24777 0.24832 0.24991 0.25163 Eigenvalues --- 0.25317 0.25854 0.26041 0.26633 0.27142 Eigenvalues --- 0.28498 0.28990 0.29721 0.30508 0.31868 Eigenvalues --- 0.32491 0.32774 0.32907 0.34512 0.34544 Eigenvalues --- 0.34591 0.34684 0.34829 0.34881 0.35064 Eigenvalues --- 0.35459 0.35487 0.35550 0.35601 0.35640 Eigenvalues --- 0.35702 0.35745 0.36017 0.36056 0.36192 Eigenvalues --- 0.36344 0.40219 0.41571 0.42064 0.42673 Eigenvalues --- 0.42846 0.43483 0.44262 0.45818 0.46261 Eigenvalues --- 0.46699 0.46817 0.47363 0.47743 0.47820 Eigenvalues --- 0.48123 0.49049 0.49466 0.50076 0.51899 Eigenvalues --- 0.52466 0.53509 0.54923 0.56444 0.61118 Eigenvalues --- 0.64089 0.65223 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.18745611D-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: 0.78705 0.21295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94852 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 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0.00108 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.506333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705529 2.595688 2 9 0 -3.549863 -0.990132 1.769168 3 9 0 -6.992504 -0.954783 -1.395897 4 8 0 -0.814895 0.233605 -1.268207 5 7 0 -2.115219 2.018408 0.699900 6 7 0 1.554681 -1.054362 0.250363 7 7 0 -1.846376 2.725118 -0.422550 8 7 0 -3.654814 3.571694 0.625253 9 7 0 8.629484 0.996602 -1.668682 10 6 0 -1.513365 -0.223576 -0.136421 11 6 0 -0.879281 -1.582874 0.286747 12 6 0 -1.363351 0.816527 1.001554 13 6 0 -2.998599 -0.432829 -0.467603 14 6 0 -0.818253 -2.562408 -0.889776 15 6 0 0.488379 -1.411236 0.896978 16 6 0 -3.943182 -0.800833 0.488945 17 6 0 -3.470802 -0.251719 -1.767521 18 6 0 2.657452 -0.985967 1.075779 19 6 0 -5.286569 -0.982324 0.210838 20 6 0 -4.810218 -0.423495 -2.099743 21 6 0 -3.199279 2.529230 1.301081 22 6 0 2.415494 -1.303185 2.383780 23 6 0 -5.696056 -0.785863 -1.098643 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796610 3.644122 -0.421168 26 6 0 5.150546 -0.725511 1.208340 27 6 0 3.987691 -0.017256 -0.784456 28 6 0 6.355414 -0.321159 0.656530 29 6 0 5.187294 0.388587 -1.347586 30 6 0 6.376830 0.239174 -0.626060 31 6 0 7.622638 0.657829 -1.202981 32 1 0 -1.531812 -1.999884 1.058742 33 1 0 -0.308648 1.079694 1.102035 34 1 0 -1.729313 0.428591 1.951056 35 1 0 -0.158120 -2.178131 -1.668078 36 1 0 -1.813814 -2.713997 -1.313565 37 1 0 -0.436524 -3.528278 -0.550784 38 1 0 -1.009719 1.181075 -1.368036 39 1 0 -2.757251 0.025043 -2.533757 40 1 0 -5.983812 -1.264683 0.989156 41 1 0 -5.164371 -0.280488 -3.113273 42 1 0 -3.607938 2.119679 2.213435 43 1 0 3.100204 -1.310080 3.218784 44 1 0 -2.865135 4.390456 -1.199308 45 1 0 5.151559 -1.173612 2.195737 46 1 0 3.060958 0.095220 -1.334436 47 1 0 7.278860 -0.442949 1.210991 48 1 0 5.206609 0.821607 -2.341233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601454 4.266524 6.292171 0.000000 5 N 5.072907 3.500407 6.084417 2.958008 0.000000 6 N 2.560173 5.326093 8.704852 3.095126 4.807511 7 N 5.961445 4.637734 6.400914 2.826080 1.353369 8 N 7.157593 4.704233 5.976137 4.774219 2.188291 9 N 9.348760 12.810247 15.745755 9.483609 11.050019 10 C 3.851410 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371600 2.391991 3.829814 12 C 3.662638 2.938380 6.369667 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921321 4.123558 6.400155 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015303 4.310455 16 C 5.233184 1.352592 3.588132 3.734142 3.366611 17 C 6.249748 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245924 9.961516 4.363350 5.652075 19 C 6.540924 2.333366 2.343623 4.864352 4.393294 20 C 7.397919 4.108289 2.353728 4.133502 4.589544 21 C 5.940794 3.567621 5.813828 4.190038 1.340725 22 C 1.715843 6.005101 10.144839 5.112156 5.864793 23 C 7.495833 3.587787 1.340772 4.989369 4.890919 24 C 3.982047 7.620067 11.114147 5.148124 6.601193 25 C 7.097662 5.180856 6.301234 4.034389 2.089026 26 C 4.706722 8.722481 12.421283 6.529906 7.783248 27 C 4.968615 8.017618 11.037096 4.833402 6.602481 28 C 6.080643 9.989995 13.519646 7.444845 8.787894 29 C 6.287031 9.378322 12.253752 6.004714 7.757268 30 C 6.760105 10.285307 13.444600 7.220339 8.777172 31 C 8.191297 11.677938 14.705104 8.448443 10.014889 32 H 2.775943 2.365763 6.077552 3.304108 4.076249 33 H 3.336558 3.903168 7.419750 2.567139 2.075234 34 H 3.342409 2.315224 6.388818 3.352288 2.059572 35 H 4.387236 4.972919 6.948342 2.531348 5.200818 36 H 4.788420 3.935584 5.469958 3.112596 5.151752 37 H 3.828417 4.638669 7.093516 3.848327 5.928571 38 H 5.213353 4.583505 6.352667 0.972431 2.489902 39 H 6.456331 4.491545 4.493567 2.327630 3.852564 40 H 6.947507 2.570585 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597330 4.752526 5.396530 42 H 5.819449 3.141921 5.825365 4.845637 2.128204 43 H 2.452851 6.813747 11.103344 6.151752 6.680138 44 H 8.044371 6.183157 6.756138 4.635477 3.129852 45 H 4.440705 8.713804 12.665938 7.041147 8.076670 46 H 4.896769 7.383312 10.108332 3.878889 5.884725 47 H 6.781882 10.856898 14.516531 8.491939 9.724620 48 H 7.107953 9.841423 12.363963 6.144563 8.018104 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690381 12.759201 0.000000 10 C 3.201985 2.981201 4.423802 10.330248 0.000000 11 C 2.490947 4.471819 5.864106 10.044601 1.558469 12 C 3.546748 2.429836 3.603241 10.345015 1.548969 13 C 4.651251 3.361887 4.202518 11.777019 1.536031 14 C 3.033964 5.406780 6.925937 10.125857 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508874 4.202350 4.384145 12.882470 2.574552 17 C 5.474629 3.648187 4.514168 12.164908 2.548105 18 C 1.379164 6.025082 7.798714 6.864970 4.409805 19 C 6.841743 5.097179 4.855249 14.181159 3.864370 20 C 6.814171 4.638006 4.972133 13.521393 3.842374 21 C 6.045351 2.199915 1.323249 12.291789 3.533647 22 C 2.313953 6.501249 7.981572 7.766926 4.790918 23 C 7.380047 5.253963 5.111437 14.447257 4.328620 24 C 2.457777 6.734987 8.664389 5.389479 5.513613 25 C 6.438977 1.321936 1.355270 11.794968 4.084958 26 C 3.735787 7.970167 9.815310 4.831764 6.816746 27 C 2.840066 6.456618 8.560123 4.832805 5.542935 28 C 4.873356 8.815530 10.740574 3.509202 7.909233 29 C 4.222727 7.469108 9.602454 3.510193 6.836701 30 C 5.068972 8.593163 10.644498 2.595228 7.918905 31 C 6.470232 9.723424 11.790418 1.159907 9.240182 32 H 3.327751 4.961735 5.978087 10.939365 2.141034 33 H 2.958299 2.719630 4.199310 9.358097 2.164170 34 H 3.984485 3.304807 3.917193 10.987712 2.197616 35 H 2.806592 5.333236 7.109622 9.343496 2.828948 36 H 4.067803 5.511710 6.830682 11.088604 2.770945 37 H 3.275209 6.411637 7.883531 10.193956 3.500334 38 H 3.767299 1.994494 4.084701 9.645655 1.934833 39 H 5.244921 3.546448 4.833601 11.460803 2.712247 40 H 7.577528 5.918599 5.380261 15.024179 4.726070 41 H 7.553714 5.223290 5.576258 13.927966 4.711129 42 H 6.370308 3.227704 2.152410 12.887460 3.924271 43 H 3.356420 7.349203 8.728595 7.731820 5.807143 44 H 7.161170 2.101089 2.150113 11.994366 4.924053 45 H 4.090994 8.427729 10.126033 5.633784 7.124798 46 H 2.470222 5.641793 7.812032 5.650902 4.739335 47 H 5.836340 9.796685 11.662147 3.491276 8.897576 48 H 4.855122 7.553098 9.741038 3.492709 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843071 4.491972 17 C 3.564824 3.640093 1.394835 3.625705 4.911125 18 C 3.672512 4.406967 5.888880 4.292912 2.217589 19 C 4.448664 4.387793 2.448884 4.865580 5.831361 20 C 4.742548 4.799645 2.438428 4.687724 6.166936 21 C 4.829147 2.528576 3.455765 6.032737 5.411967 22 C 3.915522 4.547900 6.180640 4.770632 2.436396 23 C 5.075023 5.074526 2.792690 5.195451 6.528464 24 C 4.940211 5.517366 7.019197 5.351657 3.585572 25 C 5.612377 3.474717 4.082216 6.531042 6.171329 26 C 6.159806 6.697126 8.324843 6.588083 4.722602 27 C 5.223605 5.702515 7.005808 5.439300 4.124995 28 C 7.353195 7.809783 9.421980 7.673054 5.972285 29 C 6.584909 6.972270 8.273932 6.707053 5.509740 30 C 7.536857 7.930503 9.400818 7.725777 6.302171 31 C 8.917548 9.253819 10.702383 9.039727 7.719359 32 H 1.093468 2.822024 2.633791 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182334 2.623363 34 H 2.745627 1.089025 2.864096 4.224504 3.068256 35 H 2.166967 4.188973 3.543380 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726413 38 H 3.224087 2.423408 2.714979 3.778765 3.754286 39 H 3.750655 3.881730 2.129998 3.627298 4.936289 40 H 5.162448 5.067569 3.424270 5.647785 6.474507 41 H 5.623020 5.708152 3.422477 5.388863 7.022414 42 H 4.986641 2.864442 3.751607 6.271698 5.565988 43 H 4.950510 5.418661 7.180140 5.814025 3.496090 44 H 6.467816 4.457815 4.880296 7.254506 7.021403 45 H 6.338988 6.915981 8.606232 6.862055 4.846493 46 H 4.579270 5.054864 6.143979 4.723239 3.723813 47 H 8.289085 8.736016 10.413643 8.629518 6.866354 48 H 7.051657 7.371474 8.509380 7.060967 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795511 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507460 4.150148 6.834374 4.228051 4.783233 22 C 6.653985 7.279241 1.367493 8.009145 8.549078 23 C 2.365001 2.384212 8.634191 1.386009 1.384998 24 C 7.898631 7.768205 1.475717 9.252276 9.141086 25 C 4.679803 4.176695 7.309266 5.291817 4.839188 26 C 9.122449 9.132791 2.510165 10.487818 10.500069 27 C 8.070581 7.526653 2.483628 9.377305 8.904954 28 C 10.311123 10.121036 3.780564 11.669257 11.501254 29 C 9.388991 8.691890 3.763270 10.677541 10.058601 30 C 10.432042 9.925712 4.269777 11.757012 11.303137 31 C 11.779579 11.144972 5.705075 13.089561 12.511968 32 H 2.752652 3.847535 4.310249 3.981528 4.817569 33 H 4.137886 4.472833 3.614609 5.461305 5.724954 34 H 2.924119 4.162142 4.691566 4.203940 5.160136 35 H 4.569069 3.833382 4.108217 5.591178 4.990701 36 H 3.382816 3.002415 5.356050 4.169236 3.852650 37 H 4.562526 4.628513 4.322237 5.530361 5.582844 38 H 3.997692 2.875659 4.910850 5.046245 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839015 2.163343 8.900943 3.399592 1.083106 42 H 3.408173 4.635768 7.084801 4.055936 5.149439 43 H 7.571039 8.316338 2.212137 8.915891 9.573272 44 H 5.564339 4.715877 8.036225 6.059589 5.269560 45 H 9.261016 9.534276 2.740454 10.626897 10.874320 46 H 7.292846 6.555289 2.672249 8.557463 7.925287 47 H 11.250941 11.156314 4.655166 12.616705 12.534239 48 H 9.713953 8.762342 4.630496 10.948700 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836948 2.538235 9.782026 0.000000 25 C 2.090758 7.714246 5.337652 8.011827 0.000000 26 C 8.962227 3.032470 11.089391 1.400410 9.214460 27 C 7.904846 3.763394 9.719281 1.400180 7.717797 28 C 9.991612 4.412566 12.187474 2.421603 10.032170 29 C 9.051651 4.946520 10.949366 2.421763 8.671763 30 C 10.032950 5.208665 12.125536 2.794252 9.787116 31 C 11.264384 6.620028 13.397117 4.229573 10.866918 32 H 4.832395 4.221651 4.844491 5.693783 5.970314 33 H 3.239833 3.839522 6.111257 4.610135 3.884120 34 H 2.644986 4.512839 5.148847 5.949107 4.135965 35 H 6.342224 4.879198 5.738589 4.915893 6.512684 36 H 6.020575 5.792046 4.340011 6.411934 6.495225 37 H 6.910544 4.657973 5.956818 5.393535 7.551829 38 H 3.706194 5.655064 5.089516 5.584819 3.186869 39 H 4.601340 7.259728 3.369525 7.387655 4.190742 40 H 4.716429 8.514388 2.161245 9.971983 6.020270 41 H 5.589511 9.419016 2.144021 9.810776 5.315664 42 H 1.080335 6.930133 4.875682 8.206715 3.150129 43 H 7.622425 1.079864 9.812705 2.942943 8.518555 44 H 3.134926 8.552257 5.900723 8.602981 1.080376 45 H 9.178668 2.745579 11.343459 2.162023 9.655679 46 H 7.215326 4.024585 8.804386 2.146265 6.909404 47 H 10.891895 5.076197 13.183341 3.404404 10.994689 48 H 9.318872 5.884795 11.090361 3.404816 8.700848 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526061 8.390385 33 H 5.750901 4.818783 6.824265 6.056703 6.956177 34 H 7.015414 6.353419 8.221966 7.663034 8.508052 35 H 6.210138 4.757932 7.160885 5.938367 7.045193 36 H 7.669185 6.419489 8.737462 7.657852 8.733873 37 H 6.493486 5.652924 7.607473 6.899569 7.785959 38 H 6.944181 5.172105 7.784649 6.247513 7.483236 39 H 8.780653 6.968219 9.661183 8.040830 9.333627 40 H 11.149560 10.204541 12.379717 11.532011 12.556114 41 H 11.192493 9.447377 12.120995 10.522466 11.817598 42 H 9.263712 8.440818 10.375453 9.645395 10.549627 43 H 2.930445 4.299413 4.259050 5.300297 5.283871 44 H 9.809231 8.158507 10.519599 8.993250 10.147693 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270210 3.313881 0.000000 34 H 9.872157 2.594749 1.778499 0.000000 35 H 8.294527 3.058488 4.278974 4.728824 0.000000 36 H 10.021381 2.493457 4.742652 4.532191 1.775994 37 H 9.104885 2.475121 4.897099 4.856678 1.774472 38 H 8.649776 4.034889 2.569636 3.478566 3.478436 39 H 10.483963 4.302102 4.508540 4.618772 3.515517 40 H 13.915352 4.512834 6.141363 4.679017 6.467919 41 H 12.962919 5.792886 6.572440 6.160345 5.545466 42 H 11.829402 4.755461 3.633468 2.541231 6.740813 43 H 6.623977 5.157245 4.670323 5.287186 5.937306 44 H 11.132201 6.907459 4.774196 5.187606 7.119973 45 H 4.583851 6.829563 6.007282 7.069181 6.643103 46 H 4.598123 5.586618 4.273152 5.818272 3.954985 47 H 2.675286 8.948473 7.739548 9.080444 8.161408 48 H 2.675750 8.057727 6.506979 8.166102 6.183194 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813986 0.000000 39 H 3.143451 4.684447 2.397746 0.000000 40 H 4.979149 6.186088 6.023263 4.948233 0.000000 41 H 4.515213 6.282280 4.737421 2.494678 4.297680 42 H 6.246842 7.042598 4.523124 5.258042 4.312487 43 H 6.830867 5.624810 6.643511 8.317695 9.353751 44 H 7.182729 8.308134 3.710951 4.566096 6.818807 45 H 7.950121 6.656914 7.497091 9.292694 11.200921 46 H 5.626326 5.096687 4.213149 5.940947 9.436964 47 H 9.706069 8.494131 8.831160 10.722205 13.289957 48 H 7.927355 7.346575 6.302307 8.005913 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462228 7.600864 0.000000 44 H 5.546843 4.165934 9.359536 0.000000 45 H 11.636223 9.358144 2.296368 10.332113 0.000000 46 H 8.423863 7.820486 4.765314 7.320239 4.294493 47 H 13.174205 11.229173 4.716388 11.492258 2.455403 48 H 10.457911 10.006310 6.316235 8.899085 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694203309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272922506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2947 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2315 1747. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000311 -0.000003103 -0.000002255 2 9 0.000000278 -0.000002059 -0.000000443 3 9 -0.000000327 0.000001773 0.000000304 4 8 -0.000000181 0.000001492 0.000000479 5 7 -0.000000111 -0.000000788 0.000002985 6 7 -0.000000048 -0.000000402 -0.000001298 7 7 0.000000122 0.000000393 0.000003128 8 7 0.000000388 -0.000000945 0.000005202 9 7 -0.000000219 0.000001872 -0.000000399 10 6 0.000000046 0.000000024 0.000000189 11 6 0.000000096 -0.000000307 -0.000001530 12 6 0.000000343 -0.000001326 0.000001245 13 6 -0.000000151 0.000000678 -0.000000063 14 6 -0.000000209 0.000000954 -0.000002906 15 6 0.000000234 -0.000001152 -0.000001596 16 6 0.000000149 -0.000000587 0.000000242 17 6 -0.000000407 0.000002188 0.000000430 18 6 0.000000076 -0.000001259 -0.000001696 19 6 -0.000000054 -0.000000151 -0.000000056 20 6 -0.000000407 0.000002538 0.000000561 21 6 0.000000212 -0.000001178 0.000003809 22 6 0.000000541 -0.000003021 -0.000001800 23 6 -0.000000119 0.000001456 0.000000124 24 6 0.000000141 -0.000000737 -0.000001302 25 6 -0.000000109 0.000000495 0.000005418 26 6 0.000000394 -0.000001492 -0.000001731 27 6 -0.000000119 0.000000902 -0.000000941 28 6 -0.000000002 -0.000000826 -0.000001597 29 6 0.000000028 0.000001348 -0.000000214 30 6 0.000000089 0.000000750 -0.000001080 31 6 -0.000000703 0.000001050 -0.000000309 32 1 0.000000219 -0.000001268 -0.000001985 33 1 0.000000259 -0.000001306 0.000001488 34 1 0.000000317 -0.000002353 0.000000978 35 1 -0.000000363 0.000001968 -0.000002429 36 1 -0.000000299 0.000001582 -0.000002781 37 1 -0.000000185 0.000000653 -0.000004037 38 1 -0.000000250 0.000001731 0.000001714 39 1 -0.000000442 0.000003003 0.000000698 40 1 0.000000181 -0.000001095 -0.000000219 41 1 -0.000000607 0.000003772 0.000000792 42 1 0.000000482 -0.000002493 0.000003309 43 1 0.000000666 -0.000003933 -0.000002029 44 1 -0.000000132 0.000001401 0.000005894 45 1 0.000000378 -0.000002723 -0.000002224 46 1 -0.000000241 0.000001437 -0.000000376 47 1 0.000000200 -0.000001568 -0.000001775 48 1 -0.000000465 0.000002613 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000134 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= -2.05D-11 DEPred=-2.51D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00211 0.00298 0.00348 0.00488 0.00646 Eigenvalues --- 0.00830 0.00974 0.01160 0.01476 0.01531 Eigenvalues --- 0.01744 0.01876 0.01958 0.02100 0.02106 Eigenvalues --- 0.02150 0.02166 0.02187 0.02199 0.02209 Eigenvalues --- 0.02212 0.02216 0.02231 0.02249 0.02264 Eigenvalues --- 0.02273 0.02282 0.02289 0.02339 0.02470 Eigenvalues --- 0.02513 0.02729 0.02871 0.03446 0.03934 Eigenvalues --- 0.04957 0.05098 0.05289 0.05563 0.05617 Eigenvalues --- 0.05681 0.05915 0.06462 0.06489 0.06891 Eigenvalues --- 0.07752 0.08275 0.08425 0.09297 0.12302 Eigenvalues --- 0.14485 0.15231 0.15516 0.15877 0.15969 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16026 0.16067 0.16160 0.16360 0.17064 Eigenvalues --- 0.17920 0.19445 0.19601 0.21975 0.22049 Eigenvalues --- 0.22779 0.22980 0.23320 0.23881 0.23996 Eigenvalues --- 0.24326 0.24792 0.24829 0.24940 0.25137 Eigenvalues --- 0.25298 0.25870 0.26079 0.26731 0.27238 Eigenvalues --- 0.28496 0.28996 0.29717 0.30544 0.31974 Eigenvalues --- 0.32403 0.32477 0.33091 0.34513 0.34539 Eigenvalues --- 0.34584 0.34701 0.34768 0.34875 0.35068 Eigenvalues --- 0.35455 0.35488 0.35550 0.35622 0.35649 Eigenvalues --- 0.35717 0.35781 0.36016 0.36078 0.36223 Eigenvalues --- 0.36285 0.40135 0.41468 0.42091 0.42689 Eigenvalues --- 0.42864 0.43502 0.44409 0.45915 0.46510 Eigenvalues --- 0.46778 0.46789 0.47355 0.47743 0.47863 Eigenvalues --- 0.48178 0.49292 0.49508 0.50075 0.51987 Eigenvalues --- 0.52465 0.53563 0.54890 0.56451 0.61032 Eigenvalues --- 0.64248 0.65130 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.34350903D-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: 0.25999 0.74001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 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D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 -0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.180667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705520 2.595685 2 9 0 -3.549866 -0.990156 1.769159 3 9 0 -6.992502 -0.954773 -1.395910 4 8 0 -0.814895 0.233618 -1.268199 5 7 0 -2.115230 2.018404 0.699916 6 7 0 1.554684 -1.054361 0.250360 7 7 0 -1.846382 2.725123 -0.422527 8 7 0 -3.654826 3.571687 0.625275 9 7 0 8.629491 0.996579 -1.668696 10 6 0 -1.513366 -0.223573 -0.136418 11 6 0 -0.879278 -1.582872 0.286742 12 6 0 -1.363360 0.816522 1.001565 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818248 -2.562399 -0.889786 15 6 0 0.488381 -1.411233 0.896975 16 6 0 -3.943182 -0.800843 0.488938 17 6 0 -3.470801 -0.251702 -1.767521 18 6 0 2.657454 -0.985963 1.075777 19 6 0 -5.286569 -0.982332 0.210828 20 6 0 -4.810216 -0.423476 -2.099747 21 6 0 -3.199293 2.529219 1.301098 22 6 0 2.415494 -1.303177 2.383779 23 6 0 -5.696055 -0.785856 -1.098652 24 6 0 3.952197 -0.574305 0.499652 25 6 0 -2.796618 3.644125 -0.421141 26 6 0 5.150542 -0.725457 1.208361 27 6 0 3.987703 -0.017317 -0.784485 28 6 0 6.355411 -0.321111 0.656549 29 6 0 5.187308 0.388519 -1.347618 30 6 0 6.376837 0.239161 -0.626068 31 6 0 7.622645 0.657809 -1.202991 32 1 0 -1.531808 -1.999888 1.058736 33 1 0 -0.308658 1.079692 1.102054 34 1 0 -1.729325 0.428578 1.951062 35 1 0 -0.158115 -2.178117 -1.668086 36 1 0 -1.813809 -2.713987 -1.313577 37 1 0 -0.436519 -3.528271 -0.550800 38 1 0 -1.009717 1.181090 -1.368019 39 1 0 -2.757249 0.025070 -2.533753 40 1 0 -5.983813 -1.264702 0.989142 41 1 0 -5.164369 -0.280456 -3.113276 42 1 0 -3.607956 2.119661 2.213446 43 1 0 3.100203 -1.310073 3.218784 44 1 0 -2.865141 4.390465 -1.199276 45 1 0 5.151550 -1.173508 2.195780 46 1 0 3.060977 0.095117 -1.334484 47 1 0 7.278852 -0.442859 1.211029 48 1 0 5.206630 0.821492 -2.341285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601448 4.266525 6.292170 0.000000 5 N 5.072896 3.500413 6.084410 2.958008 0.000000 6 N 2.560173 5.326096 8.704856 3.095128 4.807521 7 N 5.961432 4.637741 6.400911 2.826079 1.353370 8 N 7.157583 4.704243 5.976128 4.774218 2.188291 9 N 9.348762 12.810257 15.745756 9.483614 11.050044 10 C 3.851405 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371604 2.391991 3.829814 12 C 3.662628 2.938383 6.369663 2.406745 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921326 4.123551 6.400159 2.821510 5.019270 15 C 1.745436 4.152764 7.837684 3.015301 4.310456 16 C 5.233183 1.352592 3.588132 3.734143 3.366612 17 C 6.249747 3.613817 3.610372 2.745668 3.616517 18 C 2.534641 6.245928 9.961519 4.363349 5.652080 19 C 6.540925 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133501 4.589535 21 C 5.940785 3.567630 5.813818 4.190038 1.340725 22 C 1.715843 6.005102 10.144842 5.112152 5.864789 23 C 7.495835 3.587786 1.340772 4.989368 4.890913 24 C 3.982048 7.620073 11.114150 5.148126 6.601206 25 C 7.097649 5.180865 6.301229 4.034389 2.089026 26 C 4.706722 8.722480 12.421285 6.529902 7.783234 27 C 4.968618 8.017634 11.037100 4.833415 6.602530 28 C 6.080643 9.989997 13.519649 7.444842 8.787888 29 C 6.287034 9.378339 12.253756 6.004726 7.757318 30 C 6.760106 10.285317 13.444603 7.220344 8.777194 31 C 8.191299 11.677948 14.705107 8.448448 10.014913 32 H 2.775943 2.365760 6.077560 3.304109 4.076249 33 H 3.336543 3.903169 7.419747 2.567142 2.075234 34 H 3.342403 2.315225 6.388812 3.352288 2.059571 35 H 4.387240 4.972914 6.948345 2.531351 5.200819 36 H 4.788424 3.935574 5.469960 3.112597 5.151750 37 H 3.828427 4.638660 7.093520 3.848329 5.928572 38 H 5.213341 4.583508 6.352669 0.972432 2.489901 39 H 6.456329 4.491545 4.493568 2.327629 3.852555 40 H 6.947508 2.570584 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597329 4.752526 5.396520 42 H 5.819444 3.141931 5.825354 4.845637 2.128205 43 H 2.452850 6.813748 11.103347 6.151747 6.680134 44 H 8.044358 6.183166 6.756134 4.635476 3.129852 45 H 4.440703 8.713797 12.665942 7.041138 8.076633 46 H 4.896774 7.383336 10.108337 3.878912 5.884805 47 H 6.781881 10.856895 14.516533 8.491933 9.724599 48 H 7.107956 9.841445 12.363966 6.144581 8.018175 6 7 8 9 10 6 N 0.000000 7 N 5.128794 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690403 12.759229 0.000000 10 C 3.201989 2.981202 4.423802 10.330256 0.000000 11 C 2.490947 4.471820 5.864107 10.044600 1.558469 12 C 3.546758 2.429836 3.603241 10.345036 1.548969 13 C 4.651255 3.361888 4.202518 11.777024 1.536031 14 C 3.033961 5.406781 6.925937 10.125848 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508877 4.202354 4.384149 12.882477 2.574552 17 C 5.474633 3.648182 4.514160 12.164909 2.548105 18 C 1.379164 6.025082 7.798719 6.864971 4.409807 19 C 6.841747 5.097181 4.855249 14.181164 3.864371 20 C 6.814174 4.638001 4.972122 13.521393 3.842374 21 C 6.045361 2.199915 1.323249 12.291817 3.533647 22 C 2.313953 6.501241 7.981568 7.766928 4.790916 23 C 7.380051 5.253960 5.111430 14.447259 4.328620 24 C 2.457777 6.734995 8.664400 5.389479 5.513617 25 C 6.438984 1.321936 1.355270 11.794993 4.084959 26 C 3.735792 7.970147 9.815292 4.831764 6.816743 27 C 2.840061 6.456666 8.560177 4.832805 5.542950 28 C 4.873359 8.815518 10.740564 3.509203 7.909233 29 C 4.222723 7.469157 9.602510 3.510193 6.836716 30 C 5.068972 8.593181 10.644522 2.595228 7.918912 31 C 6.470232 9.723445 11.790445 1.159907 9.240190 32 H 3.327751 4.961736 5.978089 10.939364 2.141035 33 H 2.958312 2.719629 4.199309 9.358123 2.164170 34 H 3.984497 3.304806 3.917193 10.987736 2.197616 35 H 2.806589 5.333238 7.109623 9.343485 2.828949 36 H 4.067801 5.511710 6.830680 11.088594 2.770944 37 H 3.275206 6.411638 7.883531 10.193943 3.500334 38 H 3.767300 1.994493 4.084700 9.645661 1.934833 39 H 5.244923 3.546440 4.833590 11.460802 2.712246 40 H 7.577531 5.918602 5.380264 15.024185 4.726070 41 H 7.553718 5.223281 5.576243 13.927964 4.711129 42 H 6.370320 3.227705 2.152409 12.887492 3.924273 43 H 3.356420 7.349194 8.728590 7.731825 5.807140 44 H 7.161175 2.101088 2.150113 11.994389 4.924054 45 H 4.091002 8.427687 10.125988 5.633784 7.124790 46 H 2.470212 5.641876 7.812119 5.650900 4.739360 47 H 5.836344 9.796658 11.662118 3.491278 8.897572 48 H 4.855116 7.553173 9.741122 3.492708 7.149261 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843068 4.491973 17 C 3.564829 3.640089 1.394835 3.625710 4.911127 18 C 3.672513 4.406973 5.888882 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865578 5.831364 20 C 4.742552 4.799640 2.438428 4.687729 6.166939 21 C 4.829148 2.528576 3.455764 6.032737 5.411969 22 C 3.915522 4.547898 6.180639 4.770635 2.436396 23 C 5.075027 5.074522 2.792690 5.195453 6.528467 24 C 4.940211 5.517378 7.019200 5.351654 3.585573 25 C 5.612378 3.474717 4.082217 6.531043 6.171328 26 C 6.159811 6.697118 8.324842 6.588098 4.722605 27 C 5.223600 5.702556 7.005818 5.439274 4.124993 28 C 7.353198 7.809781 9.421981 7.673064 5.972287 29 C 6.584905 6.972309 8.273942 6.707029 5.509738 30 C 7.536858 7.930522 9.400823 7.725771 6.302171 31 C 8.917548 9.253840 10.702388 9.039719 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182337 2.623364 34 H 2.745628 1.089025 2.864093 4.224503 3.068261 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245854 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726416 38 H 3.224086 2.423407 2.714982 3.778767 3.754282 39 H 3.750659 3.881725 2.129997 3.627306 4.936291 40 H 5.162448 5.067567 3.424270 5.647782 6.474509 41 H 5.623025 5.708147 3.422477 5.388871 7.022417 42 H 4.986644 2.864444 3.751606 6.271699 5.565994 43 H 4.950510 5.418658 7.180140 5.814029 3.496090 44 H 6.467817 4.457815 4.880298 7.254507 7.021401 45 H 6.338998 6.915954 8.606228 6.862087 4.846499 46 H 4.579261 5.054929 6.143995 4.723192 3.723808 47 H 8.289090 8.736002 10.413641 8.629537 6.866358 48 H 7.051650 7.371529 8.509394 7.060929 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795513 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507462 4.150140 6.834381 4.228050 4.783223 22 C 6.653986 7.279241 1.367493 8.009147 8.549079 23 C 2.365001 2.384211 8.634194 1.386008 1.384998 24 C 7.898636 7.768207 1.475717 9.252281 9.141088 25 C 4.679808 4.176689 7.309267 5.291819 4.839181 26 C 9.122449 9.132791 2.510165 10.487819 10.500070 27 C 8.070593 7.526658 2.483629 9.377315 8.904957 28 C 10.311124 10.121036 3.780564 11.669258 11.501255 29 C 9.389002 8.691895 3.763270 10.677550 10.058604 30 C 10.432048 9.925715 4.269778 11.757018 11.303139 31 C 11.779586 11.144974 5.705076 13.089567 12.511969 32 H 2.752654 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472831 3.614616 5.461303 5.724951 34 H 2.924115 4.162137 4.691576 4.203935 5.160130 35 H 4.569066 3.833386 4.108217 5.591177 4.990705 36 H 3.382810 3.002421 5.356050 4.169232 3.852656 37 H 4.562522 4.628518 4.322239 5.530359 5.582850 38 H 3.997695 2.875661 4.910846 5.046248 4.189731 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408174 4.635761 7.084812 4.055932 5.149428 43 H 7.571040 8.316338 2.212137 8.915894 9.573272 44 H 5.564344 4.715871 8.036224 6.059593 5.269554 45 H 9.261012 9.534276 2.740455 10.626896 10.874322 46 H 7.292863 6.555297 2.672250 8.557477 7.925291 47 H 11.250938 11.156313 4.655166 12.616705 12.534240 48 H 9.713969 8.762348 4.630497 10.948711 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793990 8.842634 0.000000 24 C 7.836962 2.538236 9.782029 0.000000 25 C 2.090758 7.714239 5.337648 8.011836 0.000000 26 C 8.962213 3.032467 11.089393 1.400410 9.214438 27 C 7.904898 3.763399 9.719286 1.400180 7.717849 28 C 9.991606 4.412564 12.187476 2.421604 10.032156 29 C 9.051705 4.946525 10.949371 2.421763 8.671816 30 C 10.032975 5.208667 12.125539 2.794253 9.787136 31 C 11.264412 6.620031 13.397120 4.229573 10.866941 32 H 4.832397 4.221651 4.844497 5.693783 5.970315 33 H 3.239833 3.839517 6.111254 4.610150 3.884119 34 H 2.644986 4.512842 5.148840 5.949122 4.135965 35 H 6.342225 4.879200 5.738591 4.915889 6.512686 36 H 6.020572 5.792049 4.340013 6.411931 6.495224 37 H 6.910545 4.657980 5.956820 5.393532 7.551831 38 H 3.706194 5.655054 5.089518 5.584818 3.186869 39 H 4.601330 7.259726 3.369525 7.387655 4.190732 40 H 4.716430 8.514391 2.161245 9.971988 6.020274 41 H 5.589498 9.419017 2.144021 9.810778 5.315653 42 H 1.080335 6.930136 4.875672 8.206732 3.150129 43 H 7.622422 1.079864 9.812707 2.942945 8.518546 44 H 3.134926 8.552248 5.900720 8.602987 1.080376 45 H 9.178628 2.745571 11.343461 2.162023 9.655632 46 H 7.215408 4.024593 8.804393 2.146265 6.909491 47 H 10.891872 5.076193 13.183341 3.404404 10.994658 48 H 9.318949 5.884801 11.090367 3.404816 8.700930 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526057 8.390385 33 H 5.750890 4.818836 6.824262 6.056753 6.956201 34 H 7.015410 6.353460 8.221968 7.663074 8.508075 35 H 6.210154 4.757901 7.160896 5.938339 7.045185 36 H 7.669199 6.419464 8.737472 7.657829 8.733867 37 H 6.493509 5.652888 7.607488 6.899535 7.785950 38 H 6.944167 5.172128 7.784639 6.247536 7.483241 39 H 8.780653 6.968222 9.661182 8.040832 9.333628 40 H 11.149561 10.204551 12.379719 11.532022 12.556120 41 H 11.192496 9.447377 12.120997 10.522466 11.817598 42 H 9.263702 8.440871 10.375451 9.645449 10.549654 43 H 2.930438 4.299423 4.259047 5.300306 5.283875 44 H 9.809207 8.158558 10.519582 8.993303 10.147711 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270235 3.313878 0.000000 34 H 9.872180 2.594746 1.778499 0.000000 35 H 8.294518 3.058488 4.278979 4.728826 0.000000 36 H 10.021373 2.493457 4.742653 4.532187 1.775994 37 H 9.104874 2.475120 4.897101 4.856678 1.774472 38 H 8.649782 4.034890 2.569635 3.478564 3.478439 39 H 10.483963 4.302108 4.508538 4.618767 3.515524 40 H 13.915358 4.512837 6.141361 4.679013 6.467916 41 H 12.962918 5.792895 6.572437 6.160339 5.545473 42 H 11.829432 4.755463 3.633469 2.541232 6.740815 43 H 6.623982 5.157245 4.670316 5.287189 5.937308 44 H 11.132223 6.907460 4.774195 5.187606 7.119975 45 H 4.583850 6.829571 6.007247 7.069159 6.643135 46 H 4.598122 5.586610 4.273236 5.818333 3.954926 47 H 2.675287 8.948478 7.739531 9.080435 8.161428 48 H 2.675750 8.057721 6.507046 8.166155 6.183150 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813988 0.000000 39 H 3.143460 4.684455 2.397745 0.000000 40 H 4.979143 6.186084 6.023266 4.948233 0.000000 41 H 4.515223 6.282289 4.737422 2.494679 4.297680 42 H 6.246839 7.042599 4.523124 5.258033 4.312486 43 H 6.830870 5.624817 6.643500 8.317693 9.353753 44 H 7.182729 8.308135 3.710951 4.566086 6.818813 45 H 7.950151 6.656961 7.497067 9.292694 11.200920 46 H 5.626282 5.096624 4.213195 5.940951 9.436979 47 H 9.706088 8.494160 8.831142 10.722204 13.289956 48 H 7.927317 7.346523 6.302343 8.005916 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046234 0.000000 43 H 10.462229 7.600866 0.000000 44 H 5.546832 4.165933 9.359525 0.000000 45 H 11.636228 9.358110 2.296347 10.332063 0.000000 46 H 8.423863 7.820566 4.765327 7.320326 4.294493 47 H 13.174207 11.229155 4.716381 11.492222 2.455401 48 H 10.457909 10.006385 6.316246 8.899170 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690213830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268933160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000535 -0.000003143 -0.000002025 2 9 0.000000332 -0.000002091 -0.000000369 3 9 -0.000000203 0.000001761 0.000000325 4 8 -0.000000138 0.000001494 0.000000686 5 7 0.000000406 -0.000000882 0.000002749 6 7 0.000000175 -0.000000300 -0.000001526 7 7 -0.000000143 0.000000387 0.000003888 8 7 0.000000090 -0.000000580 0.000005068 9 7 -0.000000219 0.000001826 -0.000000370 10 6 -0.000000083 0.000000176 0.000000035 11 6 -0.000000061 -0.000000333 -0.000001698 12 6 0.000000199 -0.000001126 0.000001434 13 6 -0.000000102 0.000000586 0.000000214 14 6 -0.000000196 0.000001052 -0.000002776 15 6 0.000000081 -0.000001180 -0.000001631 16 6 -0.000000041 -0.000000556 -0.000000209 17 6 -0.000000273 0.000002134 0.000000560 18 6 0.000000182 -0.000001431 -0.000001542 19 6 0.000000211 -0.000000185 0.000000050 20 6 -0.000000447 0.000002580 0.000000533 21 6 0.000000331 -0.000001499 0.000003675 22 6 0.000000400 -0.000002901 -0.000001982 23 6 -0.000000340 0.000001411 0.000000188 24 6 0.000000054 -0.000000665 -0.000001340 25 6 0.000000031 0.000000529 0.000005031 26 6 0.000000206 -0.000001600 -0.000001739 27 6 -0.000000124 0.000000838 -0.000000658 28 6 0.000000190 -0.000000923 -0.000001523 29 6 -0.000000296 0.000001508 -0.000000450 30 6 -0.000000071 0.000000589 -0.000000789 31 6 -0.000000340 0.000001224 -0.000000550 32 1 0.000000161 -0.000001231 -0.000002002 33 1 0.000000212 -0.000001362 0.000001455 34 1 0.000000415 -0.000002336 0.000000967 35 1 -0.000000336 0.000001980 -0.000002495 36 1 -0.000000274 0.000001578 -0.000002777 37 1 -0.000000156 0.000000641 -0.000004025 38 1 -0.000000273 0.000001595 0.000001690 39 1 -0.000000524 0.000003026 0.000000639 40 1 0.000000145 -0.000001092 -0.000000276 41 1 -0.000000590 0.000003783 0.000000748 42 1 0.000000485 -0.000002635 0.000003360 43 1 0.000000572 -0.000003926 -0.000002062 44 1 -0.000000151 0.000001462 0.000005911 45 1 0.000000417 -0.000002778 -0.000002307 46 1 -0.000000243 0.000001537 -0.000000353 47 1 0.000000223 -0.000001643 -0.000001839 48 1 -0.000000431 0.000002702 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -2.27D-12 DEPred=-5.18D-11 R= 4.39D-02 Trust test= 4.39D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00347 0.00446 0.00604 Eigenvalues --- 0.00825 0.00979 0.01164 0.01476 0.01515 Eigenvalues --- 0.01738 0.01869 0.01950 0.02099 0.02107 Eigenvalues --- 0.02150 0.02166 0.02190 0.02197 0.02209 Eigenvalues --- 0.02212 0.02217 0.02224 0.02250 0.02260 Eigenvalues --- 0.02273 0.02283 0.02289 0.02337 0.02474 Eigenvalues --- 0.02514 0.02684 0.02786 0.03608 0.03910 Eigenvalues --- 0.04945 0.05067 0.05304 0.05592 0.05616 Eigenvalues --- 0.05689 0.05976 0.06461 0.06515 0.06881 Eigenvalues --- 0.07703 0.08246 0.08278 0.09312 0.12315 Eigenvalues --- 0.14495 0.14906 0.15404 0.15919 0.15970 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16023 0.16094 0.16164 0.16339 0.17094 Eigenvalues --- 0.17561 0.19329 0.20301 0.21959 0.22186 Eigenvalues --- 0.22784 0.23089 0.23299 0.23923 0.24003 Eigenvalues --- 0.24281 0.24778 0.24830 0.24989 0.25134 Eigenvalues --- 0.25270 0.25856 0.26203 0.26680 0.27431 Eigenvalues --- 0.28430 0.29202 0.29741 0.30394 0.31946 Eigenvalues --- 0.32465 0.32699 0.33654 0.34517 0.34540 Eigenvalues --- 0.34576 0.34682 0.34731 0.34877 0.35068 Eigenvalues --- 0.35474 0.35488 0.35548 0.35637 0.35652 Eigenvalues --- 0.35725 0.35741 0.36020 0.36058 0.36259 Eigenvalues --- 0.36399 0.40451 0.41524 0.42104 0.42683 Eigenvalues --- 0.42828 0.43492 0.44342 0.45845 0.46462 Eigenvalues --- 0.46701 0.46812 0.47440 0.47806 0.47839 Eigenvalues --- 0.48151 0.49273 0.49723 0.50112 0.51859 Eigenvalues --- 0.52452 0.53529 0.54979 0.56400 0.61132 Eigenvalues --- 0.63902 0.65591 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.32860020D-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: 0.70926 0.29074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 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1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 -0.00000 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0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 0.00000 0.00000 1.20218 D44 -0.90487 -0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88695 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 -0.00000 0.00000 0.00001 0.00001 -3.06856 D49 0.06724 0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 -0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16918 -0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11849 0.00000 -0.00000 0.00000 -0.00000 1.11849 D55 -0.98368 0.00000 -0.00000 0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 -0.00000 0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 -0.00000 0.00000 -0.00000 -1.07166 D58 3.10936 -0.00000 -0.00000 0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 -0.00000 0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 -0.00000 0.00000 -0.00000 -3.12379 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0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92715 0.00000 0.00001 0.00001 0.00002 -2.92713 D90 0.21611 0.00000 0.00001 0.00001 0.00002 0.21613 D91 0.22930 0.00000 0.00001 0.00001 0.00002 0.22932 D92 -2.91063 0.00000 0.00001 0.00001 0.00002 -2.91060 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.146731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761001 -1.705538 2.595680 2 9 0 -3.549862 -0.990128 1.769167 3 9 0 -6.992508 -0.954772 -1.395891 4 8 0 -0.814897 0.233602 -1.268214 5 7 0 -2.115215 2.018403 0.699901 6 7 0 1.554680 -1.054367 0.250358 7 7 0 -1.846384 2.725109 -0.422554 8 7 0 -3.654795 3.571704 0.625281 9 7 0 8.629482 0.996612 -1.668673 10 6 0 -1.513365 -0.223579 -0.136428 11 6 0 -0.879282 -1.582879 0.286737 12 6 0 -1.363347 0.816521 1.001549 13 6 0 -2.998601 -0.432830 -0.467606 14 6 0 -0.818253 -2.562410 -0.889789 15 6 0 0.488377 -1.411243 0.896970 16 6 0 -3.943182 -0.800829 0.488945 17 6 0 -3.470805 -0.251721 -1.767524 18 6 0 2.657449 -0.985971 1.075776 19 6 0 -5.286571 -0.982316 0.210841 20 6 0 -4.810222 -0.423494 -2.099742 21 6 0 -3.199258 2.529237 1.301102 22 6 0 2.415489 -1.303192 2.383776 23 6 0 -5.696060 -0.785856 -1.098640 24 6 0 3.952191 -0.574305 0.499655 25 6 0 -2.796609 3.644122 -0.421156 26 6 0 5.150539 -0.725479 1.208355 27 6 0 3.987694 -0.017286 -0.784468 28 6 0 6.355407 -0.321125 0.656548 29 6 0 5.187298 0.388558 -1.347597 30 6 0 6.376829 0.239178 -0.626055 31 6 0 7.622637 0.657836 -1.202974 32 1 0 -1.531814 -1.999892 1.058730 33 1 0 -0.308642 1.079687 1.102027 34 1 0 -1.729305 0.428583 1.951052 35 1 0 -0.158118 -2.178131 -1.668089 36 1 0 -1.813814 -2.713996 -1.313581 37 1 0 -0.436526 -3.528281 -0.550801 38 1 0 -1.009725 1.181072 -1.368043 39 1 0 -2.757255 0.025037 -2.533761 40 1 0 -5.983813 -1.264672 0.989161 41 1 0 -5.164377 -0.280487 -3.113272 42 1 0 -3.607905 2.119691 2.213464 43 1 0 3.100197 -1.310089 3.218782 44 1 0 -2.865142 4.390456 -1.199296 45 1 0 5.151549 -1.173555 2.195764 46 1 0 3.060966 0.095164 -1.334461 47 1 0 7.278849 -0.442889 1.211021 48 1 0 5.206617 0.821555 -2.341254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072902 3.500400 6.084415 2.958009 0.000000 6 N 2.560173 5.326092 8.704854 3.095129 4.807508 7 N 5.961446 4.637722 6.400899 2.826077 1.353369 8 N 7.157584 4.704232 5.976157 4.774229 2.188291 9 N 9.348761 12.810242 15.745758 9.483610 11.050010 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111423 6.371600 2.391991 3.829814 12 C 3.662633 2.938378 6.369667 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123567 6.400161 2.821507 5.019271 15 C 1.745436 4.152763 7.837680 3.015305 4.310453 16 C 5.233179 1.352592 3.588132 3.734143 3.366606 17 C 6.249745 3.613817 3.610372 2.745669 3.616528 18 C 2.534641 6.245920 9.961516 4.363352 5.652068 19 C 6.540919 2.333366 2.343623 4.864352 4.393290 20 C 7.397915 4.108290 2.353728 4.133502 4.589546 21 C 5.940783 3.567623 5.813849 4.190047 1.340725 22 C 1.715843 6.005095 10.144836 5.112158 5.864785 23 C 7.495829 3.587787 1.340772 4.989369 4.890917 24 C 3.982048 7.620063 11.114148 5.148126 6.601186 25 C 7.097659 5.180847 6.301231 4.034395 2.089026 26 C 4.706722 8.722472 12.421283 6.529905 7.783225 27 C 4.968616 8.017620 11.037099 4.833408 6.602491 28 C 6.080643 9.989987 13.519647 7.444843 8.787873 29 C 6.287033 9.378323 12.253756 6.004719 7.757276 30 C 6.760105 10.285303 13.444603 7.220341 8.777164 31 C 8.191297 11.677933 14.705107 8.448444 10.014880 32 H 2.775942 2.365769 6.077551 3.304108 4.076250 33 H 3.336557 3.903167 7.419749 2.567138 2.075235 34 H 3.342400 2.315222 6.388819 3.352287 2.059571 35 H 4.387237 4.972927 6.948352 2.531347 5.200818 36 H 4.788421 3.935597 5.469965 3.112592 5.151753 37 H 3.828420 4.638678 7.093520 3.848326 5.928572 38 H 5.213357 4.583502 6.352661 0.972432 2.489904 39 H 6.456328 4.491545 4.493567 2.327630 3.852570 40 H 6.947502 2.570585 2.608060 5.835946 5.082156 41 H 8.350629 5.191191 2.597330 4.752527 5.396534 42 H 5.819433 3.141933 5.825402 4.845648 2.128205 43 H 2.452851 6.813739 11.103340 6.151753 6.680130 44 H 8.044370 6.183146 6.756128 4.635481 3.129852 45 H 4.440704 8.713792 12.665937 7.041144 8.076637 46 H 4.896772 7.383319 10.108337 3.878900 5.884753 47 H 6.781882 10.856886 14.516531 8.491936 9.724590 48 H 7.107955 9.841427 12.363968 6.144570 8.018123 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977086 2.255001 0.000000 9 N 7.611966 10.690383 12.759185 0.000000 10 C 3.201985 2.981197 4.423810 10.330246 0.000000 11 C 2.490947 4.471817 5.864112 10.044600 1.558469 12 C 3.546743 2.429837 3.603241 10.345006 1.548969 13 C 4.651252 3.361876 4.202532 11.777019 1.536031 14 C 3.033965 5.406776 6.925948 10.125858 2.553598 15 C 1.297101 4.929673 6.486097 8.868928 2.546650 16 C 5.508874 4.202336 4.384153 12.882469 2.574553 17 C 5.474631 3.648178 4.514193 12.164911 2.548105 18 C 1.379164 6.025084 7.798704 6.864970 4.409804 19 C 6.841744 5.097163 4.855259 14.181158 3.864370 20 C 6.814173 4.637995 4.972159 13.521397 3.842374 21 C 6.045346 2.199915 1.323249 12.291769 3.533656 22 C 2.313953 6.501251 7.981558 7.766927 4.790916 23 C 7.380049 5.253948 5.111457 14.447259 4.328620 24 C 2.457777 6.734990 8.664376 5.389479 5.513611 25 C 6.438979 1.321936 1.355270 11.794964 4.084961 26 C 3.735790 7.970154 9.815277 4.831763 6.816741 27 C 2.840063 6.456639 8.560134 4.832805 5.542938 28 C 4.873358 8.815520 10.740542 3.509202 7.909228 29 C 4.222725 7.469127 9.602462 3.510193 6.836704 30 C 5.068972 8.593166 10.644484 2.595227 7.918903 31 C 6.470232 9.723427 11.790403 1.159907 9.240180 32 H 3.327751 4.961733 5.978094 10.939365 2.141034 33 H 2.958293 2.719635 4.199306 9.358085 2.164169 34 H 3.984477 3.304807 3.917192 10.987699 2.197616 35 H 2.806593 5.333232 7.109634 9.343496 2.828949 36 H 4.067804 5.511702 6.830697 11.088604 2.770945 37 H 3.275212 6.411633 7.883541 10.193959 3.500334 38 H 3.767305 1.994492 4.084710 9.645658 1.934832 39 H 5.244923 3.546445 4.833629 11.460808 2.712247 40 H 7.577529 5.918582 5.380266 15.024177 4.726070 41 H 7.553717 5.223280 5.576288 13.927972 4.711129 42 H 6.370299 3.227705 2.152409 12.887433 3.924284 43 H 3.356420 7.349205 8.728578 7.731822 5.807141 44 H 7.161174 2.101089 2.150113 11.994368 4.924055 45 H 4.090999 8.427707 10.125986 5.633784 7.124791 46 H 2.470216 5.641832 7.812065 5.650901 4.739344 47 H 5.836342 9.796667 11.662103 3.491276 8.897570 48 H 4.855119 7.553129 9.741061 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168592 3.087740 1.393788 3.843079 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672513 4.406959 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865588 5.831361 20 C 4.742547 4.799646 2.438428 4.687725 6.166936 21 C 4.829154 2.528576 3.455782 6.032749 5.411964 22 C 3.915522 4.547893 6.180637 4.770634 2.436396 23 C 5.075024 5.074526 2.792690 5.195456 6.528463 24 C 4.940211 5.517358 7.019196 5.351659 3.585573 25 C 5.612380 3.474718 4.082217 6.531046 6.171330 26 C 6.159809 6.697106 8.324840 6.588096 4.722604 27 C 5.223602 5.702520 7.005812 5.439290 4.124994 28 C 7.353197 7.809765 9.421978 7.673064 5.972286 29 C 6.584907 6.972272 8.273935 6.707044 5.509739 30 C 7.536858 7.930494 9.400818 7.725779 6.302171 31 C 8.917548 9.253810 10.702383 9.039728 7.719359 32 H 1.093468 2.822026 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182333 2.623361 34 H 2.745627 1.089025 2.864097 4.224504 3.068251 35 H 2.166967 4.188972 3.543386 1.090504 2.754197 36 H 2.171127 4.245857 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423410 2.714976 3.778763 3.754291 39 H 3.750651 3.881733 2.129998 3.627293 4.936289 40 H 5.162451 5.067567 3.424270 5.647795 6.474507 41 H 5.623018 5.708154 3.422477 5.388863 7.022414 42 H 4.986651 2.864443 3.751633 6.271715 5.565984 43 H 4.950510 5.418654 7.180137 5.814028 3.496090 44 H 6.467818 4.457816 4.880294 7.254508 7.021406 45 H 6.338994 6.915953 8.606227 6.862076 4.846497 46 H 4.579264 5.054882 6.143986 4.723216 3.723810 47 H 8.289088 8.735991 10.413639 8.629533 6.866356 48 H 7.051653 7.371484 8.509385 7.060951 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507472 4.150172 6.834360 4.228066 4.783259 22 C 6.653980 7.279240 1.367493 8.009140 8.549077 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768206 1.475717 9.252275 9.141088 25 C 4.679798 4.176702 7.309263 5.291810 4.839193 26 C 9.122444 9.132791 2.510165 10.487814 10.500070 27 C 8.070584 7.526657 2.483628 9.377308 8.904958 28 C 10.311118 10.121037 3.780564 11.669253 11.501256 29 C 9.388993 8.691895 3.763270 10.677544 10.058606 30 C 10.432040 9.925715 4.269778 11.757012 11.303141 31 C 11.779578 11.144975 5.705075 13.089561 12.511972 32 H 2.752654 3.847532 4.310249 3.981529 4.817566 33 H 4.137885 4.472834 3.614600 5.461303 5.724954 34 H 2.924118 4.162144 4.691555 4.203940 5.160138 35 H 4.569077 3.833385 4.108218 5.591188 4.990707 36 H 3.382827 3.002413 5.356052 4.169247 3.852650 37 H 4.562533 4.628511 4.322242 5.530368 5.582844 38 H 3.997687 2.875655 4.910855 5.046239 4.189725 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408198 4.635801 7.084782 4.055967 5.149476 43 H 7.571033 8.316336 2.212137 8.915885 9.573269 44 H 5.564330 4.715879 8.036226 6.059578 5.269559 45 H 9.261009 9.534276 2.740455 10.626892 10.874321 46 H 7.292853 6.555296 2.672250 8.557469 7.925293 47 H 11.250934 11.156314 4.655166 12.616700 12.534241 48 H 9.713958 8.762348 4.630497 10.948704 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883682 0.000000 23 C 4.794020 8.842629 0.000000 24 C 7.836933 2.538236 9.782027 0.000000 25 C 2.090758 7.714242 5.337650 8.011825 0.000000 26 C 8.962192 3.032468 11.089390 1.400410 9.214439 27 C 7.904851 3.763397 9.719285 1.400180 7.717816 28 C 9.991578 4.412565 12.187474 2.421604 10.032150 29 C 9.051653 4.946523 10.949370 2.421763 8.671780 30 C 10.032933 5.208666 12.125538 2.794253 9.787114 31 C 11.264366 6.620029 13.397119 4.229573 10.866915 32 H 4.832403 4.221651 4.844489 5.693783 5.970315 33 H 3.239828 3.839516 6.111256 4.610124 3.884121 34 H 2.644984 4.512827 5.148848 5.949095 4.135964 35 H 6.342235 4.879199 5.738598 4.915894 6.512689 36 H 6.020591 5.792048 4.340018 6.411935 6.495227 37 H 6.910554 4.657977 5.956822 5.393540 7.551833 38 H 3.706203 5.655069 5.089510 5.584824 3.186874 39 H 4.601365 7.259727 3.369524 7.387658 4.190755 40 H 4.716440 8.514383 2.161245 9.971981 6.020260 41 H 5.589539 9.419015 2.144021 9.810780 5.315673 42 H 1.080335 6.930109 4.875718 8.206693 3.150129 43 H 7.622404 1.079864 9.812700 2.942944 8.518549 44 H 3.134926 8.552256 5.900714 8.602983 1.080376 45 H 9.178620 2.745574 11.343457 2.162023 9.655646 46 H 7.215352 4.024590 8.804391 2.146265 6.909444 47 H 10.891849 5.076194 13.183339 3.404404 10.994660 48 H 9.318888 5.884798 11.090366 3.404816 8.700879 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750877 4.818789 6.824242 6.056705 6.956166 34 H 7.015391 6.353420 8.221944 7.663033 8.508041 35 H 6.210150 4.757919 7.160895 5.938356 7.045193 36 H 7.669196 6.419478 8.737472 7.657843 8.733874 37 H 6.493506 5.652912 7.607490 6.899559 7.785963 38 H 6.944179 5.172120 7.784648 6.247527 7.483241 39 H 8.780655 6.968224 9.661186 8.040836 9.333632 40 H 11.149555 10.204543 12.379712 11.532013 12.556113 41 H 11.192497 9.447382 12.121000 10.522472 11.817603 42 H 9.263669 8.440817 10.375411 9.645391 10.549602 43 H 2.930441 4.299419 4.259048 5.300302 5.283873 44 H 9.809216 8.158531 10.519585 8.993273 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270198 3.313884 0.000000 34 H 9.872145 2.594751 1.778499 0.000000 35 H 8.294527 3.058488 4.278970 4.728823 0.000000 36 H 10.021381 2.493458 4.742651 4.532193 1.775994 37 H 9.104889 2.475120 4.897098 4.856678 1.774472 38 H 8.649780 4.034890 2.569639 3.478567 3.478435 39 H 10.483967 4.302097 4.508542 4.618775 3.515516 40 H 13.915350 4.512836 6.141362 4.679016 6.467930 41 H 12.962925 5.792882 6.572441 6.160348 5.545471 42 H 11.829376 4.755473 3.633460 2.541229 6.740828 43 H 6.623980 5.157245 4.670317 5.287174 5.937307 44 H 11.132204 6.907459 4.774198 5.187606 7.119978 45 H 4.583850 6.829569 6.007249 7.069150 6.643123 46 H 4.598122 5.586613 4.273174 5.818286 3.954956 47 H 2.675286 8.948477 7.739519 9.080416 8.161423 48 H 2.675750 8.057723 6.506989 8.166109 6.183175 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813985 0.000000 39 H 3.143441 4.684441 2.397744 0.000000 40 H 4.979162 6.186098 6.023257 4.948233 0.000000 41 H 4.515211 6.282277 4.737416 2.494678 4.297680 42 H 6.246866 7.042613 4.523133 5.258073 4.312514 43 H 6.830869 5.624815 6.643516 8.317695 9.353743 44 H 7.182728 8.308136 3.710955 4.566105 6.818792 45 H 7.950141 6.656946 7.497085 9.292696 11.200914 46 H 5.626303 5.096659 4.213176 5.940954 9.436970 47 H 9.706084 8.494156 8.831155 10.722208 13.289950 48 H 7.927338 7.346555 6.302325 8.005920 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046287 0.000000 43 H 10.462226 7.600834 0.000000 44 H 5.546846 4.165933 9.359534 0.000000 45 H 11.636227 9.358088 2.296356 10.332085 0.000000 46 H 8.423868 7.820506 4.765321 7.320284 4.294493 47 H 13.174209 11.229120 4.716384 11.492233 2.455402 48 H 10.457918 10.006318 6.316241 8.899124 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693511705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272231251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000369 -0.000003146 -0.000002147 2 9 0.000000304 -0.000002077 -0.000000474 3 9 -0.000000335 0.000001775 0.000000295 4 8 -0.000000270 0.000001449 0.000000439 5 7 -0.000000052 -0.000000833 0.000003197 6 7 -0.000000300 -0.000000468 -0.000001328 7 7 0.000000319 0.000000743 0.000003670 8 7 0.000000194 -0.000000932 0.000005087 9 7 -0.000000461 0.000001733 -0.000000312 10 6 0.000000013 0.000000152 0.000000243 11 6 0.000000167 -0.000000410 -0.000001464 12 6 0.000000271 -0.000001263 0.000001291 13 6 -0.000000102 0.000000576 0.000000106 14 6 -0.000000215 0.000001061 -0.000002809 15 6 0.000000362 -0.000000965 -0.000001826 16 6 0.000000198 -0.000000549 0.000000042 17 6 -0.000000393 0.000002180 0.000000422 18 6 0.000000108 -0.000001333 -0.000001812 19 6 -0.000000058 -0.000000214 -0.000000090 20 6 -0.000000370 0.000002595 0.000000515 21 6 0.000000236 -0.000001538 0.000003675 22 6 0.000000478 -0.000002946 -0.000001689 23 6 -0.000000166 0.000001363 0.000000292 24 6 0.000000209 -0.000000700 -0.000001309 25 6 -0.000000143 0.000000565 0.000005009 26 6 0.000000281 -0.000001555 -0.000001694 27 6 -0.000000195 0.000000849 -0.000000760 28 6 0.000000055 -0.000001021 -0.000001278 29 6 -0.000000364 0.000001469 -0.000000500 30 6 -0.000000279 0.000000555 -0.000000816 31 6 0.000000272 0.000001437 -0.000000758 32 1 0.000000189 -0.000001268 -0.000002020 33 1 0.000000227 -0.000001330 0.000001465 34 1 0.000000375 -0.000002310 0.000000910 35 1 -0.000000376 0.000001950 -0.000002446 36 1 -0.000000305 0.000001572 -0.000002795 37 1 -0.000000182 0.000000647 -0.000004034 38 1 -0.000000210 0.000001669 0.000001728 39 1 -0.000000451 0.000003100 0.000000701 40 1 0.000000187 -0.000001131 -0.000000239 41 1 -0.000000614 0.000003815 0.000000774 42 1 0.000000460 -0.000002600 0.000003244 43 1 0.000000665 -0.000003946 -0.000002007 44 1 -0.000000105 0.000001458 0.000005914 45 1 0.000000394 -0.000002706 -0.000002291 46 1 -0.000000243 0.000001474 -0.000000367 47 1 0.000000267 -0.000001584 -0.000001802 48 1 -0.000000413 0.000002640 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000097 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= -3.96D-11 DEPred=-1.15D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00204 0.00295 0.00303 0.00551 0.00669 Eigenvalues --- 0.00844 0.00971 0.01228 0.01475 0.01512 Eigenvalues --- 0.01727 0.01856 0.01958 0.02095 0.02106 Eigenvalues --- 0.02151 0.02166 0.02185 0.02197 0.02205 Eigenvalues --- 0.02211 0.02216 0.02222 0.02249 0.02262 Eigenvalues --- 0.02274 0.02285 0.02296 0.02335 0.02474 Eigenvalues --- 0.02515 0.02651 0.02784 0.03496 0.03903 Eigenvalues --- 0.04941 0.05204 0.05282 0.05560 0.05616 Eigenvalues --- 0.05686 0.05926 0.06466 0.06494 0.06883 Eigenvalues --- 0.07722 0.08266 0.08375 0.09308 0.12391 Eigenvalues --- 0.14365 0.15164 0.15469 0.15928 0.15977 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16023 0.16087 0.16164 0.16342 0.17069 Eigenvalues --- 0.17534 0.19480 0.20203 0.21953 0.22064 Eigenvalues --- 0.22800 0.22920 0.23292 0.23924 0.24003 Eigenvalues --- 0.24236 0.24750 0.24840 0.24999 0.25219 Eigenvalues --- 0.25415 0.25857 0.26224 0.26647 0.27279 Eigenvalues --- 0.28561 0.29012 0.29717 0.30667 0.31915 Eigenvalues --- 0.32453 0.32865 0.33312 0.34513 0.34543 Eigenvalues --- 0.34594 0.34693 0.34853 0.34881 0.35068 Eigenvalues --- 0.35463 0.35488 0.35556 0.35637 0.35643 Eigenvalues --- 0.35708 0.35750 0.36012 0.36076 0.36229 Eigenvalues --- 0.36386 0.40451 0.41534 0.42088 0.42691 Eigenvalues --- 0.42939 0.43513 0.44387 0.45875 0.46320 Eigenvalues --- 0.46746 0.46907 0.47451 0.47758 0.47848 Eigenvalues --- 0.48181 0.49215 0.49417 0.50104 0.52042 Eigenvalues --- 0.52438 0.53536 0.54931 0.56411 0.61142 Eigenvalues --- 0.64326 0.65458 1.28664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.27513604D-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: 0.32445 0.67555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 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0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-4.460133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705513 2.595691 2 9 0 -3.549869 -0.990156 1.769159 3 9 0 -6.992498 -0.954782 -1.395918 4 8 0 -0.814892 0.233619 -1.268193 5 7 0 -2.115232 2.018407 0.699917 6 7 0 1.554684 -1.054358 0.250363 7 7 0 -1.846378 2.725127 -0.422524 8 7 0 -3.654834 3.571684 0.625264 9 7 0 8.629490 0.996571 -1.668703 10 6 0 -1.513366 -0.223571 -0.136414 11 6 0 -0.879278 -1.582869 0.286749 12 6 0 -1.363362 0.816525 1.001569 13 6 0 -2.998598 -0.432827 -0.467603 14 6 0 -0.818248 -2.562399 -0.889777 15 6 0 0.488381 -1.411229 0.896980 16 6 0 -3.943183 -0.800844 0.488937 17 6 0 -3.470797 -0.251703 -1.767522 18 6 0 2.657455 -0.985960 1.075779 19 6 0 -5.286569 -0.982336 0.210823 20 6 0 -4.810211 -0.423480 -2.099750 21 6 0 -3.199301 2.529217 1.301090 22 6 0 2.415496 -1.303171 2.383782 23 6 0 -5.696052 -0.785861 -1.098658 24 6 0 3.952197 -0.574304 0.499652 25 6 0 -2.796617 3.644126 -0.421146 26 6 0 5.150546 -0.725476 1.208351 27 6 0 3.987699 -0.017296 -0.784477 28 6 0 6.355415 -0.321133 0.656536 29 6 0 5.187303 0.388538 -1.347612 30 6 0 6.376836 0.239158 -0.626072 31 6 0 7.622644 0.657804 -1.202997 32 1 0 -1.531808 -1.999883 1.058743 33 1 0 -0.308661 1.079696 1.102059 34 1 0 -1.729329 0.428583 1.951066 35 1 0 -0.158116 -2.178118 -1.668078 36 1 0 -1.813809 -2.713988 -1.313567 37 1 0 -0.436517 -3.528269 -0.550789 38 1 0 -1.009715 1.181091 -1.368015 39 1 0 -2.757244 0.025069 -2.533752 40 1 0 -5.983814 -1.264707 0.989136 41 1 0 -5.164362 -0.280462 -3.113280 42 1 0 -3.607969 2.119657 2.213435 43 1 0 3.100206 -1.310065 3.218786 44 1 0 -2.865137 4.390466 -1.199280 45 1 0 5.151556 -1.173543 2.195763 46 1 0 3.060970 0.095153 -1.334467 47 1 0 7.278858 -0.442897 1.211009 48 1 0 5.206622 0.821525 -2.341273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601445 4.266524 6.292171 0.000000 5 N 5.072898 3.500416 6.084415 2.958007 0.000000 6 N 2.560173 5.326098 8.704853 3.095124 4.807521 7 N 5.961430 4.637745 6.400920 2.826080 1.353370 8 N 7.157587 4.704242 5.976125 4.774215 2.188291 9 N 9.348761 12.810260 15.745752 9.483610 11.050048 10 C 3.851405 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111415 6.371602 2.391991 3.829814 12 C 3.662629 2.938384 6.369665 2.406745 1.449420 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921325 4.123547 6.400153 2.821512 5.019270 15 C 1.745436 4.152766 7.837683 3.015298 4.310456 16 C 5.233187 1.352592 3.588132 3.734143 3.366615 17 C 6.249748 3.613817 3.610372 2.745669 3.616519 18 C 2.534641 6.245932 9.961518 4.363344 5.652082 19 C 6.540929 2.333366 2.343623 4.864353 4.393296 20 C 7.397922 4.108289 2.353728 4.133502 4.589538 21 C 5.940789 3.567628 5.813815 4.190035 1.340725 22 C 1.715843 6.005108 10.144843 5.112148 5.864791 23 C 7.495838 3.587786 1.340772 4.989369 4.890917 24 C 3.982048 7.620077 11.114148 5.148122 6.601208 25 C 7.097650 5.180867 6.301234 4.034387 2.089026 26 C 4.706722 8.722487 12.421284 6.529899 7.783246 27 C 4.968617 8.017633 11.037095 4.833407 6.602521 28 C 6.080643 9.990003 13.519647 7.444840 8.787899 29 C 6.287033 9.378338 12.253750 6.004720 7.757310 30 C 6.760106 10.285320 13.444599 7.220339 8.777196 31 C 8.191298 11.677951 14.705102 8.448444 10.014916 32 H 2.775944 2.365758 6.077559 3.304109 4.076247 33 H 3.336542 3.903170 7.419748 2.567141 2.075234 34 H 3.342406 2.315226 6.388814 3.352288 2.059572 35 H 4.387239 4.972910 6.948337 2.531351 5.200819 36 H 4.788424 3.935569 5.469954 3.112601 5.151751 37 H 3.828425 4.638657 7.093515 3.848330 5.928571 38 H 5.213339 4.583509 6.352670 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327630 3.852556 40 H 6.947514 2.570584 2.608060 5.835946 5.082166 41 H 8.350636 5.191191 2.597330 4.752527 5.396523 42 H 5.819450 3.141925 5.825345 4.845633 2.128205 43 H 2.452851 6.813755 11.103350 6.151742 6.680136 44 H 8.044358 6.183169 6.756142 4.635474 3.129852 45 H 4.440704 8.713806 12.665941 7.041137 8.076652 46 H 4.896772 7.383331 10.108331 3.878901 5.884785 47 H 6.781882 10.856903 14.516531 8.491932 9.724615 48 H 7.107955 9.841442 12.363959 6.144572 8.018161 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611965 10.690402 12.759236 0.000000 10 C 3.201989 2.981203 4.423799 10.330255 0.000000 11 C 2.490947 4.471820 5.864104 10.044599 1.558469 12 C 3.546760 2.429836 3.603241 10.345041 1.548969 13 C 4.651253 3.361892 4.202512 11.777023 1.536031 14 C 3.033960 5.406783 6.925932 10.125846 2.553598 15 C 1.297101 4.929668 6.486099 8.868928 2.546650 16 C 5.508877 4.202359 4.384145 12.882477 2.574553 17 C 5.474630 3.648188 4.514154 12.164904 2.548105 18 C 1.379164 6.025080 7.798723 6.864970 4.409806 19 C 6.841746 5.097188 4.855246 14.181163 3.864371 20 C 6.814171 4.638008 4.972116 13.521387 3.842375 21 C 6.045363 2.199915 1.323249 12.291826 3.533644 22 C 2.313953 6.501239 7.981573 7.766928 4.790916 23 C 7.380049 5.253968 5.111426 14.447255 4.328620 24 C 2.457777 6.734992 8.664405 5.389479 5.513616 25 C 6.438983 1.321936 1.355270 11.794994 4.084958 26 C 3.735790 7.970154 9.815309 4.831764 6.816745 27 C 2.840063 6.456652 8.560167 4.832805 5.542946 28 C 4.873358 8.815525 10.740581 3.509202 7.909235 29 C 4.222724 7.469144 9.602502 3.510193 6.836713 30 C 5.068972 8.593179 10.644527 2.595228 7.918911 31 C 6.470232 9.723443 11.790452 1.159907 9.240189 32 H 3.327751 4.961736 5.978085 10.939364 2.141034 33 H 2.958314 2.719628 4.199311 9.358129 2.164170 34 H 3.984500 3.304807 3.917194 10.987742 2.197616 35 H 2.806588 5.333240 7.109618 9.343483 2.828949 36 H 4.067800 5.511714 6.830674 11.088592 2.770945 37 H 3.275204 6.411640 7.883527 10.193939 3.500334 38 H 3.767297 1.994494 4.084697 9.645659 1.934833 39 H 5.244920 3.546445 4.833583 11.460796 2.712247 40 H 7.577531 5.918609 5.380263 15.024185 4.726070 41 H 7.553713 5.223289 5.576237 13.927956 4.711129 42 H 6.370323 3.227705 2.152409 12.887503 3.924267 43 H 3.356420 7.349191 8.728596 7.731824 5.807140 44 H 7.161172 2.101088 2.150113 11.994387 4.924053 45 H 4.090999 8.427701 10.126014 5.633784 7.124793 46 H 2.470216 5.641850 7.812096 5.650901 4.739353 47 H 5.836342 9.796670 11.662143 3.491277 8.897575 48 H 4.855118 7.553152 9.741105 3.492709 7.149256 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843064 4.491974 17 C 3.564828 3.640090 1.394835 3.625709 4.911126 18 C 3.672512 4.406976 5.888881 4.292911 2.217589 19 C 4.448664 4.387793 2.448884 4.865574 5.831364 20 C 4.742551 4.799642 2.438428 4.687726 6.166938 21 C 4.829145 2.528576 3.455758 6.032733 5.411970 22 C 3.915522 4.547900 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195448 6.528466 24 C 4.940211 5.517381 7.019199 5.351652 3.585573 25 C 5.612377 3.474717 4.082217 6.531042 6.171327 26 C 6.159809 6.697128 8.324843 6.588090 4.722604 27 C 5.223601 5.702550 7.005814 5.439280 4.124993 28 C 7.353197 7.809791 9.421981 7.673057 5.972286 29 C 6.584906 6.972306 8.273937 6.707033 5.509739 30 C 7.536857 7.930525 9.400821 7.725768 6.302171 31 C 8.917547 9.253844 10.702386 9.039717 7.719359 32 H 1.093467 2.822020 2.633795 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182337 2.623364 34 H 2.745628 1.089025 2.864094 4.224503 3.068264 35 H 2.166967 4.188976 3.543377 1.090504 2.754197 36 H 2.171127 4.245855 2.706118 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778768 3.754280 39 H 3.750659 3.881726 2.129998 3.627306 4.936290 40 H 5.162447 5.067569 3.424270 5.647777 6.474510 41 H 5.623024 5.708148 3.422477 5.388868 7.022416 42 H 4.986639 2.864443 3.751596 6.271692 5.565995 43 H 4.950510 5.418660 7.180141 5.814027 3.496090 44 H 6.467816 4.457815 4.880299 7.254507 7.021399 45 H 6.338994 6.915970 8.606230 6.862073 4.846497 46 H 4.579264 5.054915 6.143988 4.723205 3.723810 47 H 8.289088 8.736016 10.413642 8.629526 6.866356 48 H 7.051652 7.371520 8.509388 7.060938 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795510 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507458 4.150133 6.834386 4.228046 4.783217 22 C 6.653989 7.279241 1.367493 8.009150 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768203 1.475717 9.252281 9.141085 25 C 4.679810 4.176689 7.309267 5.291823 4.839183 26 C 9.122452 9.132788 2.510165 10.487821 10.500067 27 C 8.070590 7.526652 2.483628 9.377312 8.904951 28 C 10.311126 10.121033 3.780564 11.669260 11.501252 29 C 9.389000 8.691889 3.763270 10.677547 10.058597 30 C 10.432048 9.925710 4.269778 11.757017 11.303134 31 C 11.779586 11.144969 5.705076 13.089565 12.511963 32 H 2.752654 3.847543 4.310250 3.981532 4.817578 33 H 4.137886 4.472832 3.614618 5.461304 5.724952 34 H 2.924117 4.162138 4.691581 4.203937 5.160131 35 H 4.569062 3.833382 4.108215 5.591171 4.990700 36 H 3.382805 3.002421 5.356049 4.169226 3.852653 37 H 4.562519 4.628517 4.322236 5.530355 5.582848 38 H 3.997696 2.875661 4.910843 5.046248 4.189732 39 H 3.350407 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839015 2.163343 8.900941 3.399592 1.083106 42 H 3.408165 4.635751 7.084819 4.055923 5.149418 43 H 7.571044 8.316337 2.212137 8.915898 9.573273 44 H 5.564347 4.715873 8.036222 6.059598 5.269557 45 H 9.261017 9.534274 2.740455 10.626900 10.874320 46 H 7.292858 6.555290 2.672250 8.557471 7.925284 47 H 11.250943 11.156311 4.655166 12.616707 12.534237 48 H 9.713964 8.762341 4.630497 10.948706 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793986 8.842636 0.000000 24 C 7.836968 2.538236 9.782027 0.000000 25 C 2.090758 7.714239 5.337652 8.011835 0.000000 26 C 8.962231 3.032468 11.089392 1.400410 9.214450 27 C 7.904891 3.763397 9.719282 1.400180 7.717835 28 C 9.991624 4.412565 12.187474 2.421604 10.032166 29 C 9.051700 4.946523 10.949366 2.421763 8.671804 30 C 10.032982 5.208667 12.125536 2.794253 9.787136 31 C 11.264419 6.620030 13.397116 4.229573 10.866942 32 H 4.832392 4.221652 4.844498 5.693783 5.970314 33 H 3.239835 3.839518 6.111256 4.610153 3.884119 34 H 2.644987 4.512847 5.148843 5.949128 4.135965 35 H 6.342221 4.879198 5.738584 4.915887 6.512684 36 H 6.020567 5.792048 4.340008 6.411930 6.495224 37 H 6.910541 4.657977 5.956817 5.393528 7.551829 38 H 3.706191 5.655052 5.089519 5.584815 3.186867 39 H 4.601324 7.259724 3.369525 7.387651 4.190731 40 H 4.716427 8.514395 2.161245 9.971989 6.020278 41 H 5.589492 9.419016 2.144021 9.810773 5.315655 42 H 1.080335 6.930145 4.875663 8.206740 3.150129 43 H 7.622430 1.079864 9.812709 2.942944 8.518546 44 H 3.134926 8.552246 5.900726 8.602985 1.080376 45 H 9.178655 2.745574 11.343461 2.162023 9.655652 46 H 7.215388 4.024590 8.804387 2.146265 6.909464 47 H 10.891896 5.076195 13.183341 3.404404 10.994675 48 H 9.318936 5.884799 11.090360 3.404816 8.700908 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147607 8.073924 7.526058 8.390384 33 H 5.750902 4.818830 6.824274 6.056749 6.956206 34 H 7.015423 6.353457 8.221980 7.663073 8.508080 35 H 6.210145 4.757908 7.160888 5.938344 7.045183 36 H 7.669191 6.419469 8.737465 7.657833 8.733865 37 H 6.493496 5.652896 7.607476 6.899541 7.785946 38 H 6.944168 5.172118 7.784640 6.247527 7.483238 39 H 8.780648 6.968215 9.661177 8.040825 9.333621 40 H 11.149565 10.204549 12.379722 11.532019 12.556121 41 H 11.192491 9.447370 12.120991 10.522457 11.817591 42 H 9.263723 8.440867 10.375472 9.645447 10.549664 43 H 2.930441 4.299419 4.259048 5.300303 5.283874 44 H 9.809216 8.158541 10.519591 8.993288 10.147708 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270240 3.313875 0.000000 34 H 9.872186 2.594744 1.778499 0.000000 35 H 8.294515 3.058488 4.278980 4.728827 0.000000 36 H 10.021370 2.493457 4.742653 4.532187 1.775994 37 H 9.104870 2.475120 4.897100 4.856677 1.774472 38 H 8.649780 4.034889 2.569635 3.478565 3.478440 39 H 10.483956 4.302109 4.508538 4.618768 3.515521 40 H 13.915358 4.512836 6.141363 4.679015 6.467910 41 H 12.962910 5.792895 6.572438 6.160340 5.545467 42 H 11.829442 4.755457 3.633471 2.541232 6.740809 43 H 6.623981 5.157246 4.670317 5.287194 5.937307 44 H 11.132220 6.907459 4.774195 5.187606 7.119974 45 H 4.583850 6.829568 6.007266 7.069177 6.643121 46 H 4.598122 5.586613 4.273219 5.818322 3.954943 47 H 2.675286 8.948476 7.739547 9.080451 8.161416 48 H 2.675750 8.057723 6.507037 8.166149 6.183160 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813989 0.000000 39 H 3.143462 4.684456 2.397746 0.000000 40 H 4.979136 6.186080 6.023267 4.948233 0.000000 41 H 4.515221 6.282286 4.737423 2.494678 4.297680 42 H 6.246830 7.042593 4.523120 5.258024 4.312478 43 H 6.830869 5.624814 6.643497 8.317691 9.353759 44 H 7.182730 8.308134 3.710949 4.566086 6.818819 45 H 7.950137 6.656940 7.497072 9.292691 11.200925 46 H 5.626294 5.096642 4.213178 5.940944 9.436974 47 H 9.706077 8.494143 8.831146 10.722199 13.289961 48 H 7.927326 7.346534 6.302331 8.005908 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046224 0.000000 43 H 10.462228 7.600877 0.000000 44 H 5.546836 4.165933 9.359523 0.000000 45 H 11.636223 9.358139 2.296356 10.332080 0.000000 46 H 8.423856 7.820549 4.765322 7.320296 4.294493 47 H 13.174201 11.229183 4.716385 11.492237 2.455402 48 H 10.457900 10.006375 6.316242 8.899145 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690826816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269546004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000441 -0.000003128 -0.000002103 2 9 0.000000321 -0.000002077 -0.000000332 3 9 -0.000000293 0.000001774 0.000000309 4 8 -0.000000250 0.000001514 0.000000573 5 7 0.000000054 -0.000000768 0.000002736 6 7 0.000000199 -0.000000358 -0.000001406 7 7 -0.000000054 0.000000419 0.000003581 8 7 0.000000291 -0.000000743 0.000005116 9 7 -0.000000379 0.000001795 -0.000000318 10 6 -0.000000004 0.000000110 0.000000117 11 6 -0.000000010 -0.000000308 -0.000001706 12 6 0.000000253 -0.000001202 0.000001305 13 6 -0.000000094 0.000000631 0.000000080 14 6 -0.000000225 0.000001009 -0.000002855 15 6 0.000000098 -0.000001144 -0.000001550 16 6 0.000000115 -0.000000535 -0.000000034 17 6 -0.000000318 0.000002181 0.000000507 18 6 0.000000210 -0.000001326 -0.000001504 19 6 -0.000000036 -0.000000167 -0.000000103 20 6 -0.000000438 0.000002545 0.000000548 21 6 0.000000316 -0.000001439 0.000003826 22 6 0.000000490 -0.000002944 -0.000002013 23 6 -0.000000148 0.000001407 0.000000246 24 6 0.000000081 -0.000000741 -0.000001333 25 6 0.000000040 0.000000439 0.000005153 26 6 0.000000178 -0.000001564 -0.000001838 27 6 -0.000000154 0.000000858 -0.000000651 28 6 0.000000034 -0.000000966 -0.000001473 29 6 -0.000000256 0.000001454 -0.000000356 30 6 -0.000000122 0.000000627 -0.000000855 31 6 -0.000000070 0.000001289 -0.000000631 32 1 0.000000184 -0.000001301 -0.000001951 33 1 0.000000266 -0.000001330 0.000001478 34 1 0.000000343 -0.000002347 0.000000983 35 1 -0.000000352 0.000001980 -0.000002449 36 1 -0.000000302 0.000001570 -0.000002788 37 1 -0.000000154 0.000000634 -0.000004037 38 1 -0.000000242 0.000001656 0.000001714 39 1 -0.000000477 0.000003031 0.000000656 40 1 0.000000186 -0.000001096 -0.000000247 41 1 -0.000000590 0.000003786 0.000000778 42 1 0.000000428 -0.000002576 0.000003367 43 1 0.000000590 -0.000003927 -0.000002085 44 1 -0.000000155 0.000001453 0.000005909 45 1 0.000000408 -0.000002766 -0.000002254 46 1 -0.000000240 0.000001508 -0.000000372 47 1 0.000000257 -0.000001611 -0.000001811 48 1 -0.000000421 0.000002697 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000043 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= -4.55D-12 DEPred=-4.46D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00208 0.00306 0.00365 0.00445 0.00615 Eigenvalues --- 0.00827 0.00987 0.01162 0.01478 0.01511 Eigenvalues --- 0.01748 0.01875 0.01961 0.02098 0.02106 Eigenvalues --- 0.02150 0.02166 0.02186 0.02197 0.02208 Eigenvalues --- 0.02212 0.02218 0.02225 0.02249 0.02260 Eigenvalues --- 0.02273 0.02284 0.02290 0.02337 0.02467 Eigenvalues --- 0.02514 0.02685 0.02792 0.03572 0.03918 Eigenvalues --- 0.04949 0.05122 0.05297 0.05558 0.05616 Eigenvalues --- 0.05687 0.05971 0.06475 0.06504 0.06895 Eigenvalues --- 0.07725 0.08235 0.08320 0.09308 0.12330 Eigenvalues --- 0.14627 0.15009 0.15438 0.15916 0.15972 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16027 0.16081 0.16164 0.16350 0.17089 Eigenvalues --- 0.17561 0.19441 0.20157 0.21986 0.22160 Eigenvalues --- 0.22782 0.23138 0.23342 0.23968 0.24054 Eigenvalues --- 0.24242 0.24790 0.24832 0.24987 0.25170 Eigenvalues --- 0.25377 0.25864 0.26167 0.26644 0.27328 Eigenvalues --- 0.28502 0.29019 0.29740 0.30500 0.31966 Eigenvalues --- 0.32511 0.32714 0.33297 0.34516 0.34540 Eigenvalues --- 0.34607 0.34690 0.34742 0.34871 0.35114 Eigenvalues --- 0.35468 0.35488 0.35558 0.35633 0.35656 Eigenvalues --- 0.35711 0.35744 0.36019 0.36057 0.36253 Eigenvalues --- 0.36303 0.40315 0.41532 0.42072 0.42686 Eigenvalues --- 0.42935 0.43494 0.44510 0.45911 0.46528 Eigenvalues --- 0.46738 0.46810 0.47426 0.47790 0.47842 Eigenvalues --- 0.48151 0.49303 0.49886 0.50148 0.51904 Eigenvalues --- 0.52435 0.53549 0.54947 0.56453 0.61045 Eigenvalues --- 0.64006 0.65193 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.69157227D-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: 0.78274 0.21726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 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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 0.000010 0.000004 NO Predicted change in Energy=-7.809541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705522 2.595685 2 9 0 -3.549865 -0.990151 1.769161 3 9 0 -6.992503 -0.954776 -1.395906 4 8 0 -0.814896 0.233614 -1.268202 5 7 0 -2.115227 2.018404 0.699911 6 7 0 1.554683 -1.054362 0.250360 7 7 0 -1.846383 2.725119 -0.422535 8 7 0 -3.654817 3.571694 0.625276 9 7 0 8.629489 0.996585 -1.668691 10 6 0 -1.513366 -0.223575 -0.136420 11 6 0 -0.879279 -1.582873 0.286742 12 6 0 -1.363358 0.816522 1.001561 13 6 0 -2.998600 -0.432829 -0.467605 14 6 0 -0.818249 -2.562402 -0.889786 15 6 0 0.488380 -1.411234 0.896975 16 6 0 -3.943183 -0.800841 0.488939 17 6 0 -3.470802 -0.251708 -1.767522 18 6 0 2.657453 -0.985964 1.075777 19 6 0 -5.286570 -0.982330 0.210830 20 6 0 -4.810217 -0.423482 -2.099746 21 6 0 -3.199283 2.529226 1.301099 22 6 0 2.415493 -1.303178 2.383779 23 6 0 -5.696056 -0.785858 -1.098650 24 6 0 3.952195 -0.574304 0.499653 25 6 0 -2.796615 3.644125 -0.421146 26 6 0 5.150542 -0.725467 1.208357 27 6 0 3.987700 -0.017303 -0.784478 28 6 0 6.355411 -0.321120 0.656546 29 6 0 5.187304 0.388534 -1.347611 30 6 0 6.376834 0.239165 -0.626065 31 6 0 7.622643 0.657814 -1.202988 32 1 0 -1.531809 -1.999889 1.058735 33 1 0 -0.308655 1.079691 1.102048 34 1 0 -1.729322 0.428580 1.951060 35 1 0 -0.158115 -2.178121 -1.668085 36 1 0 -1.813809 -2.713990 -1.313577 37 1 0 -0.436519 -3.528273 -0.550799 38 1 0 -1.009721 1.181085 -1.368025 39 1 0 -2.757250 0.025061 -2.533755 40 1 0 -5.983813 -1.264698 0.989145 41 1 0 -5.164371 -0.280466 -3.113275 42 1 0 -3.607942 2.119672 2.213451 43 1 0 3.100201 -1.310072 3.218784 44 1 0 -2.865139 4.390464 -1.199282 45 1 0 5.151551 -1.173529 2.195772 46 1 0 3.060972 0.095139 -1.334473 47 1 0 7.278852 -0.442877 1.211023 48 1 0 5.206625 0.821517 -2.341273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601449 4.266525 6.292171 0.000000 5 N 5.072897 3.500412 6.084412 2.958007 0.000000 6 N 2.560173 5.326095 8.704855 3.095128 4.807518 7 N 5.961434 4.637738 6.400908 2.826078 1.353370 8 N 7.157582 4.704244 5.976141 4.774222 2.188291 9 N 9.348762 12.810254 15.745757 9.483613 11.050037 10 C 3.851405 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371603 2.391991 3.829814 12 C 3.662629 2.938382 6.369664 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855168 14 C 3.921325 4.123554 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837683 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366611 17 C 6.249746 3.613817 3.610372 2.745668 3.616520 18 C 2.534641 6.245926 9.961518 4.363349 5.652077 19 C 6.540923 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589538 21 C 5.940784 3.567632 5.813830 4.190041 1.340725 22 C 1.715843 6.005101 10.144840 5.112152 5.864788 23 C 7.495833 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620071 11.114150 5.148126 6.601201 25 C 7.097650 5.180863 6.301233 4.034390 2.089026 26 C 4.706722 8.722479 12.421285 6.529903 7.783235 27 C 4.968617 8.017630 11.037099 4.833412 6.602517 28 C 6.080643 9.989995 13.519648 7.444843 8.787887 29 C 6.287033 9.378335 12.253755 6.004724 7.757305 30 C 6.760106 10.285314 13.444603 7.220343 8.777187 31 C 8.191298 11.677945 14.705107 8.448447 10.014906 32 H 2.775943 2.365761 6.077557 3.304109 4.076249 33 H 3.336545 3.903168 7.419748 2.567141 2.075234 34 H 3.342403 2.315224 6.388813 3.352288 2.059571 35 H 4.387239 4.972917 6.948346 2.531350 5.200819 36 H 4.788424 3.935579 5.469962 3.112596 5.151751 37 H 3.828426 4.638664 7.093520 3.848328 5.928572 38 H 5.213345 4.583507 6.352666 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327630 3.852558 40 H 6.947507 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597329 4.752526 5.396524 42 H 5.819441 3.141936 5.825371 4.845641 2.128205 43 H 2.452851 6.813746 11.103345 6.151747 6.680132 44 H 8.044360 6.183164 6.756137 4.635477 3.129851 45 H 4.440704 8.713797 12.665940 7.041140 8.076639 46 H 4.896773 7.383331 10.108337 3.878907 5.884786 47 H 6.781881 10.856894 14.516532 8.491934 9.724601 48 H 7.107956 9.841439 12.363966 6.144577 8.018158 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977094 2.255001 0.000000 9 N 7.611965 10.690399 12.759218 0.000000 10 C 3.201989 2.981200 4.423806 10.330254 0.000000 11 C 2.490947 4.471819 5.864110 10.044600 1.558469 12 C 3.546755 2.429837 3.603241 10.345030 1.548969 13 C 4.651254 3.361885 4.202525 11.777024 1.536031 14 C 3.033962 5.406779 6.925942 10.125849 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508876 4.202350 4.384154 12.882475 2.574552 17 C 5.474633 3.648180 4.514172 12.164910 2.548105 18 C 1.379164 6.025082 7.798714 6.864970 4.409806 19 C 6.841746 5.097177 4.855257 14.181163 3.864371 20 C 6.814174 4.637999 4.972136 13.521394 3.842375 21 C 6.045357 2.199915 1.323248 12.291806 3.533651 22 C 2.313953 6.501243 7.981564 7.766928 4.790916 23 C 7.380050 5.253958 5.111442 14.447259 4.328620 24 C 2.457777 6.734993 8.664393 5.389479 5.513615 25 C 6.438983 1.321936 1.355270 11.794986 4.084960 26 C 3.735790 7.970152 9.815290 4.831764 6.816743 27 C 2.840062 6.456656 8.560162 4.832805 5.542946 28 C 4.873358 8.815521 10.740560 3.509203 7.909232 29 C 4.222724 7.469146 9.602494 3.510193 6.836712 30 C 5.068972 8.593178 10.644512 2.595228 7.918910 31 C 6.470232 9.723441 11.790434 1.159907 9.240188 32 H 3.327751 4.961735 5.978092 10.939364 2.141034 33 H 2.958308 2.719631 4.199308 9.358115 2.164170 34 H 3.984493 3.304807 3.917192 10.987729 2.197616 35 H 2.806590 5.333236 7.109627 9.343487 2.828949 36 H 4.067801 5.511708 6.830687 11.088596 2.770944 37 H 3.275206 6.411636 7.883535 10.193945 3.500334 38 H 3.767302 1.994491 4.084703 9.645662 1.934833 39 H 5.244923 3.546440 4.833602 11.460804 2.712247 40 H 7.577531 5.918598 5.380270 15.024183 4.726070 41 H 7.553717 5.223281 5.576259 13.927966 4.711129 42 H 6.370315 3.227705 2.152409 12.887477 3.924277 43 H 3.356420 7.349195 8.728585 7.731824 5.807140 44 H 7.161174 2.101088 2.150113 11.994384 4.924055 45 H 4.091000 8.427696 10.125991 5.633784 7.124791 46 H 2.470214 5.641858 7.812098 5.650901 4.739354 47 H 5.836343 9.796664 11.662118 3.491277 8.897572 48 H 4.855118 7.553157 9.741100 3.492709 7.149257 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491973 17 C 3.564827 3.640090 1.394835 3.625709 4.911127 18 C 3.672513 4.406970 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831363 20 C 4.742551 4.799641 2.438428 4.687728 6.166938 21 C 4.829151 2.528576 3.455771 6.032742 5.411968 22 C 3.915522 4.547897 6.180639 4.770635 2.436396 23 C 5.075026 5.074523 2.792690 5.195454 6.528466 24 C 4.940211 5.517374 7.019199 5.351655 3.585573 25 C 5.612379 3.474717 4.082219 6.531044 6.171328 26 C 6.159810 6.697118 8.324842 6.588095 4.722604 27 C 5.223601 5.702545 7.005816 5.439279 4.124993 28 C 7.353197 7.809780 9.421980 7.673062 5.972287 29 C 6.584906 6.972299 8.273939 6.707033 5.509738 30 C 7.536857 7.930516 9.400822 7.725772 6.302171 31 C 8.917547 9.253834 10.702387 9.039720 7.719360 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745628 1.089025 2.864093 4.224504 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754284 39 H 3.750657 3.881727 2.129997 3.627303 4.936291 40 H 5.162449 5.067567 3.424270 5.647785 6.474508 41 H 5.623024 5.708149 3.422477 5.388870 7.022417 42 H 4.986648 2.864443 3.751616 6.271705 5.565992 43 H 4.950510 5.418657 7.180139 5.814028 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021402 45 H 6.338996 6.915958 8.606229 6.862080 4.846498 46 H 4.579262 5.054913 6.143991 4.723201 3.723809 47 H 8.289089 8.736003 10.413641 8.629532 6.866357 48 H 7.051651 7.371515 8.509391 7.060937 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507468 4.150150 6.834375 4.228058 4.783235 22 C 6.653984 7.279241 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898634 7.768207 1.475717 9.252279 9.141088 25 C 4.679808 4.176694 7.309265 5.291820 4.839187 26 C 9.122448 9.132791 2.510165 10.487818 10.500070 27 C 8.070590 7.526657 2.483629 9.377313 8.904957 28 C 10.311123 10.121036 3.780564 11.669257 11.501256 29 C 9.389000 8.691895 3.763270 10.677548 10.058604 30 C 10.432047 9.925715 4.269778 11.757016 11.303140 31 C 11.779585 11.144974 5.705076 13.089566 12.511970 32 H 2.752654 3.847539 4.310249 3.981531 4.817574 33 H 4.137885 4.472832 3.614612 5.461303 5.724952 34 H 2.924115 4.162138 4.691572 4.203936 5.160131 35 H 4.569069 3.833386 4.108217 5.591179 4.990706 36 H 3.382814 3.002420 5.356050 4.169236 3.852655 37 H 4.562525 4.628517 4.322239 5.530361 5.582849 38 H 3.997693 2.875659 4.910848 5.046245 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408185 4.635774 7.084804 4.055946 5.149444 43 H 7.571038 8.316337 2.212137 8.915891 9.573272 44 H 5.564343 4.715875 8.036224 6.059592 5.269558 45 H 9.261012 9.534276 2.740455 10.626895 10.874322 46 H 7.292859 6.555296 2.672250 8.557474 7.925291 47 H 11.250938 11.156314 4.655166 12.616704 12.534240 48 H 9.713966 8.762348 4.630497 10.948709 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794002 8.842633 0.000000 24 C 7.836954 2.538236 9.782028 0.000000 25 C 2.090758 7.714238 5.337652 8.011832 0.000000 26 C 8.962210 3.032468 11.089392 1.400410 9.214441 27 C 7.904882 3.763398 9.719286 1.400180 7.717836 28 C 9.991601 4.412565 12.187475 2.421604 10.032157 29 C 9.051688 4.946524 10.949370 2.421763 8.671803 30 C 10.032964 5.208667 12.125539 2.794253 9.787130 31 C 11.264400 6.620030 13.397120 4.229573 10.866934 32 H 4.832400 4.221651 4.844495 5.693783 5.970316 33 H 3.239830 3.839515 6.111255 4.610144 3.884120 34 H 2.644985 4.512839 5.148842 5.949117 4.135965 35 H 6.342229 4.879199 5.738592 4.915889 6.512687 36 H 6.020580 5.792049 4.340015 6.411932 6.495227 37 H 6.910549 4.657979 5.956821 5.393532 7.551832 38 H 3.706196 5.655058 5.089516 5.584821 3.186870 39 H 4.601341 7.259726 3.369525 7.387656 4.190739 40 H 4.716437 8.514389 2.161245 9.971986 6.020274 41 H 5.589511 9.419017 2.144021 9.810778 5.315661 42 H 1.080335 6.930128 4.875689 8.206722 3.150129 43 H 7.622416 1.079864 9.812705 2.942945 8.518545 44 H 3.134926 8.552248 5.900722 8.602985 1.080376 45 H 9.178630 2.745573 11.343460 2.162023 9.655640 46 H 7.215387 4.024591 8.804392 2.146265 6.909471 47 H 10.891870 5.076194 13.183341 3.404404 10.994662 48 H 9.318929 5.884800 11.090366 3.404816 8.700911 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804436 6.147606 8.073925 7.526058 8.390385 33 H 5.750890 4.818822 6.824260 6.056740 6.956194 34 H 7.015409 6.353449 8.221966 7.663064 8.508068 35 H 6.210150 4.757907 7.160893 5.938344 7.045186 36 H 7.669196 6.419469 8.737469 7.657833 8.733868 37 H 6.493504 5.652896 7.607484 6.899542 7.785951 38 H 6.944172 5.172125 7.784643 6.247533 7.483242 39 H 8.780653 6.968222 9.661183 8.040833 9.333629 40 H 11.149560 10.204548 12.379718 11.532019 12.556119 41 H 11.192496 9.447378 12.120997 10.522467 11.817599 42 H 9.263696 8.440854 10.375443 9.645432 10.549641 43 H 2.930440 4.299420 4.259047 5.300304 5.283874 44 H 9.809211 8.158546 10.519585 8.993291 10.147706 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270228 3.313879 0.000000 34 H 9.872174 2.594748 1.778499 0.000000 35 H 8.294519 3.058488 4.278976 4.728825 0.000000 36 H 10.021374 2.493457 4.742652 4.532189 1.775994 37 H 9.104876 2.475120 4.897100 4.856678 1.774472 38 H 8.649783 4.034890 2.569637 3.478565 3.478438 39 H 10.483964 4.302105 4.508539 4.618769 3.515522 40 H 13.915357 4.512836 6.141362 4.679013 6.467919 41 H 12.962920 5.792891 6.572439 6.160340 5.545472 42 H 11.829418 4.755468 3.633465 2.541231 6.740820 43 H 6.623981 5.157245 4.670315 5.287186 5.937308 44 H 11.132217 6.907461 4.774196 5.187606 7.119976 45 H 4.583850 6.829570 6.007252 7.069162 6.643128 46 H 4.598123 5.586612 4.273215 5.818318 3.954938 47 H 2.675287 8.948477 7.739532 9.080435 8.161423 48 H 2.675750 8.057722 6.507029 8.166142 6.183158 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143456 4.684452 2.397744 0.000000 40 H 4.979148 6.186087 6.023264 4.948233 0.000000 41 H 4.515221 6.282287 4.737420 2.494678 4.297680 42 H 6.246850 7.042605 4.523127 5.258045 4.312499 43 H 6.830870 5.624816 6.643504 8.317693 9.353751 44 H 7.182731 8.308136 3.710952 4.566092 6.818811 45 H 7.950144 6.656951 7.497074 9.292695 11.200919 46 H 5.626290 5.096637 4.213187 5.940951 9.436975 47 H 9.706084 8.494153 8.831148 10.722205 13.289956 48 H 7.927324 7.346533 6.302337 8.005917 11.860434 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462228 7.600857 0.000000 44 H 5.546839 4.165933 9.359525 0.000000 45 H 11.636227 9.358108 2.296352 10.332073 0.000000 46 H 8.423864 7.820545 4.765324 7.320307 4.294493 47 H 13.174207 11.229150 4.716382 11.492228 2.455402 48 H 10.457911 10.006364 6.316244 8.899152 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690079888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268799365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2509 2074. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003131 -0.000002086 2 9 0.000000323 -0.000002079 -0.000000411 3 9 -0.000000276 0.000001758 0.000000306 4 8 -0.000000214 0.000001490 0.000000576 5 7 0.000000219 -0.000000869 0.000003028 6 7 -0.000000089 -0.000000384 -0.000001469 7 7 0.000000052 0.000000613 0.000003949 8 7 0.000000078 -0.000000770 0.000005006 9 7 -0.000000227 0.000001805 -0.000000396 10 6 -0.000000070 0.000000173 0.000000135 11 6 0.000000055 -0.000000363 -0.000001591 12 6 0.000000219 -0.000001169 0.000001380 13 6 -0.000000108 0.000000566 0.000000181 14 6 -0.000000211 0.000001083 -0.000002779 15 6 0.000000190 -0.000001085 -0.000001718 16 6 0.000000087 -0.000000532 -0.000000155 17 6 -0.000000294 0.000002146 0.000000524 18 6 0.000000171 -0.000001399 -0.000001618 19 6 0.000000084 -0.000000204 -0.000000009 20 6 -0.000000409 0.000002582 0.000000508 21 6 0.000000343 -0.000001619 0.000003653 22 6 0.000000411 -0.000002928 -0.000001842 23 6 -0.000000263 0.000001385 0.000000263 24 6 0.000000110 -0.000000677 -0.000001344 25 6 -0.000000027 0.000000618 0.000004898 26 6 0.000000302 -0.000001595 -0.000001724 27 6 -0.000000116 0.000000887 -0.000000722 28 6 0.000000174 -0.000000900 -0.000001664 29 6 -0.000000131 0.000001513 -0.000000370 30 6 -0.000000044 0.000000601 -0.000000837 31 6 -0.000000481 0.000001195 -0.000000442 32 1 0.000000176 -0.000001258 -0.000002007 33 1 0.000000226 -0.000001353 0.000001454 34 1 0.000000409 -0.000002315 0.000000926 35 1 -0.000000359 0.000001959 -0.000002476 36 1 -0.000000292 0.000001573 -0.000002792 37 1 -0.000000164 0.000000638 -0.000004032 38 1 -0.000000223 0.000001610 0.000001705 39 1 -0.000000499 0.000003069 0.000000665 40 1 0.000000165 -0.000001112 -0.000000263 41 1 -0.000000600 0.000003798 0.000000753 42 1 0.000000464 -0.000002642 0.000003296 43 1 0.000000613 -0.000003938 -0.000002034 44 1 -0.000000140 0.000001473 0.000005916 45 1 0.000000403 -0.000002786 -0.000002288 46 1 -0.000000272 0.000001542 -0.000000351 47 1 0.000000201 -0.000001654 -0.000001836 48 1 -0.000000447 0.000002685 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001628 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 0.000000088 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= -9.55D-12 DEPred=-7.81D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00285 0.00307 0.00510 0.00626 Eigenvalues --- 0.00833 0.00983 0.01194 0.01490 0.01501 Eigenvalues --- 0.01740 0.01865 0.01959 0.02097 0.02107 Eigenvalues --- 0.02151 0.02166 0.02189 0.02196 0.02208 Eigenvalues --- 0.02212 0.02217 0.02222 0.02250 0.02259 Eigenvalues --- 0.02274 0.02284 0.02291 0.02337 0.02483 Eigenvalues --- 0.02517 0.02686 0.02812 0.03622 0.03908 Eigenvalues --- 0.04939 0.05190 0.05338 0.05582 0.05617 Eigenvalues --- 0.05691 0.05986 0.06501 0.06529 0.06940 Eigenvalues --- 0.07685 0.08265 0.08305 0.09308 0.12385 Eigenvalues --- 0.14483 0.14973 0.15392 0.15920 0.15974 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16025 0.16083 0.16170 0.16346 0.17074 Eigenvalues --- 0.17474 0.19483 0.20810 0.21969 0.22163 Eigenvalues --- 0.22780 0.23052 0.23266 0.23904 0.23998 Eigenvalues --- 0.24259 0.24742 0.24836 0.24997 0.25247 Eigenvalues --- 0.25453 0.25861 0.26200 0.26650 0.27412 Eigenvalues --- 0.28522 0.29161 0.29781 0.30488 0.31968 Eigenvalues --- 0.32507 0.32845 0.33653 0.34516 0.34545 Eigenvalues --- 0.34592 0.34697 0.34838 0.34892 0.35081 Eigenvalues --- 0.35475 0.35489 0.35552 0.35640 0.35658 Eigenvalues --- 0.35710 0.35741 0.36012 0.36060 0.36261 Eigenvalues --- 0.36388 0.40269 0.41574 0.42072 0.42675 Eigenvalues --- 0.42986 0.43509 0.44419 0.45880 0.46547 Eigenvalues --- 0.46769 0.46808 0.47434 0.47775 0.47834 Eigenvalues --- 0.48176 0.49390 0.49554 0.50100 0.51888 Eigenvalues --- 0.52439 0.53530 0.54954 0.56438 0.61208 Eigenvalues --- 0.64221 0.65672 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.57951127D-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= 2.07192635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26795 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 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2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00001 -0.00001 2.14134 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09695 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75541 0.00000 0.00000 -0.00001 -0.00001 -0.75542 D7 1.35833 0.00000 0.00000 -0.00000 -0.00000 1.35832 D8 3.03714 -0.00000 0.00000 -0.00004 -0.00004 3.03710 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00002 -0.00002 -1.02878 D11 1.05701 -0.00000 0.00000 -0.00003 -0.00003 1.05698 D12 3.12070 -0.00000 0.00000 -0.00003 -0.00003 3.12067 D13 1.97176 -0.00000 0.00000 -0.00008 -0.00008 1.97168 D14 -2.22567 -0.00000 0.00000 -0.00008 -0.00008 -2.22575 D15 -0.16198 -0.00000 0.00000 -0.00008 -0.00008 -0.16206 D16 -0.01635 0.00000 0.00000 -0.00001 -0.00001 -0.01636 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00004 0.00004 -3.02859 D19 0.11914 0.00000 0.00000 0.00005 0.00005 0.11919 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13878 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00001 0.00001 0.01458 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 -0.00001 -0.00001 -0.91782 D31 1.25300 -0.00000 0.00000 -0.00002 -0.00002 1.25298 D32 -2.98441 0.00000 0.00000 -0.00001 -0.00001 -2.98442 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D34 -0.81769 -0.00000 0.00000 -0.00001 -0.00001 -0.81770 D35 1.22809 -0.00000 0.00000 -0.00001 -0.00001 1.22808 D36 1.17814 -0.00000 0.00000 -0.00001 -0.00001 1.17813 D37 -2.93424 -0.00000 0.00000 -0.00002 -0.00002 -2.93426 D38 -0.88846 0.00000 0.00000 -0.00001 -0.00001 -0.88847 D39 1.23164 0.00000 0.00000 0.00001 0.00001 1.23165 D40 -0.85244 -0.00000 0.00000 0.00001 0.00001 -0.85244 D41 -2.95949 -0.00000 0.00000 0.00001 0.00001 -2.95948 D42 -2.99692 0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 -0.00000 0.00000 0.00001 0.00001 -0.90486 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00001 0.00001 -2.97104 D47 1.20510 -0.00000 0.00000 0.00001 0.00001 1.20510 D48 -3.06856 -0.00000 0.00000 -0.00000 -0.00000 -3.06856 D49 0.06725 -0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00000 0.00000 1.15202 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 -0.00000 0.00000 0.00000 0.00000 -0.96662 D53 2.16918 -0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10935 -0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93035 0.00000 0.00000 0.00000 0.00000 1.93036 D64 -1.22093 -0.00000 0.00000 -0.00000 -0.00000 -1.22093 D65 -2.17152 0.00000 0.00000 0.00000 0.00000 -2.17151 D66 0.96038 -0.00000 0.00000 -0.00000 -0.00000 0.96038 D67 -0.10448 0.00000 0.00000 0.00001 0.00001 -0.10448 D68 3.02742 -0.00000 0.00000 0.00000 0.00000 3.02742 D69 -0.00384 0.00000 0.00000 0.00001 0.00001 -0.00383 D70 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D71 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 -0.00001 -0.00001 -3.13343 D74 0.01570 -0.00000 0.00000 -0.00001 -0.00001 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 -0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 -0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D86 -3.12321 -0.00000 0.00000 0.00001 0.00001 -3.12321 D87 3.13047 0.00000 0.00000 0.00000 0.00000 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92714 0.00000 0.00000 0.00007 0.00007 -2.92707 D90 0.21612 0.00000 0.00000 0.00006 0.00006 0.21619 D91 0.22931 0.00000 0.00000 0.00007 0.00007 0.22939 D92 -2.91061 0.00000 0.00000 0.00007 0.00007 -2.91055 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13045 D102 0.02449 -0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13256 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00741 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00001 -0.00001 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000051 0.000004 NO Predicted change in Energy=-6.657382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761017 -1.705490 2.595709 2 9 0 -3.549879 -0.990130 1.769162 3 9 0 -6.992478 -0.954811 -1.395947 4 8 0 -0.814881 0.233633 -1.268174 5 7 0 -2.115238 2.018421 0.699928 6 7 0 1.554685 -1.054346 0.250374 7 7 0 -1.846373 2.725151 -0.422504 8 7 0 -3.654892 3.571647 0.625226 9 7 0 8.629494 0.996535 -1.668727 10 6 0 -1.513362 -0.223555 -0.136400 11 6 0 -0.879277 -1.582851 0.286771 12 6 0 -1.363365 0.816543 1.001584 13 6 0 -2.998592 -0.432818 -0.467600 14 6 0 -0.818247 -2.562390 -0.889747 15 6 0 0.488384 -1.411210 0.896998 16 6 0 -3.943184 -0.800833 0.488934 17 6 0 -3.470779 -0.251710 -1.767524 18 6 0 2.657459 -0.985951 1.075784 19 6 0 -5.286564 -0.982336 0.210811 20 6 0 -4.810189 -0.423498 -2.099764 21 6 0 -3.199347 2.529193 1.301064 22 6 0 2.415505 -1.303153 2.383790 23 6 0 -5.696038 -0.785877 -1.098677 24 6 0 3.952201 -0.574301 0.499652 25 6 0 -2.796643 3.644118 -0.421156 26 6 0 5.150560 -0.725544 1.208318 27 6 0 3.987691 -0.017234 -0.784451 28 6 0 6.355429 -0.321208 0.656497 29 6 0 5.187294 0.388593 -1.347594 30 6 0 6.376837 0.239144 -0.626085 31 6 0 7.622646 0.657778 -1.203018 32 1 0 -1.531809 -1.999857 1.058768 33 1 0 -0.308664 1.079717 1.102072 34 1 0 -1.729328 0.428601 1.951082 35 1 0 -0.158113 -2.178117 -1.668051 36 1 0 -1.813808 -2.713982 -1.313537 37 1 0 -0.436519 -3.528258 -0.550750 38 1 0 -1.009713 1.181101 -1.368005 39 1 0 -2.757222 0.025059 -2.533751 40 1 0 -5.983817 -1.264704 0.989117 41 1 0 -5.164330 -0.280493 -3.113299 42 1 0 -3.608028 2.119616 2.213396 43 1 0 3.100219 -1.310042 3.218791 44 1 0 -2.865160 4.390457 -1.199292 45 1 0 5.151578 -1.173662 2.195707 46 1 0 3.060953 0.095268 -1.334416 47 1 0 7.278882 -0.443027 1.210941 48 1 0 5.206605 0.821627 -2.341234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447330 0.000000 3 F 8.752915 4.676607 0.000000 4 O 4.601440 4.266523 6.292172 0.000000 5 N 5.072903 3.500404 6.084428 2.958010 0.000000 6 N 2.560175 5.326106 8.704842 3.095112 4.807528 7 N 5.961432 4.637741 6.400946 2.826092 1.353370 8 N 7.157599 4.704192 5.976073 4.774198 2.188293 9 N 9.348758 12.810271 15.745735 9.483601 11.050070 10 C 3.851409 2.892438 5.669383 1.406346 2.467419 11 C 2.834925 3.111417 6.371594 2.391990 3.829812 12 C 3.662634 2.938381 6.369675 2.406745 1.449420 13 C 5.013802 2.370151 4.133453 2.419435 2.855171 14 C 3.921321 4.123544 6.400131 2.821518 5.019271 15 C 1.745436 4.152775 7.837678 3.015291 4.310458 16 C 5.233203 1.352592 3.588131 3.734143 3.366614 17 C 6.249750 3.613816 3.610372 2.745670 3.616532 18 C 2.534640 6.245946 9.961512 4.363333 5.652093 19 C 6.540943 2.333366 2.343623 4.864353 4.393301 20 C 7.397926 4.108289 2.353728 4.133503 4.589554 21 C 5.940803 3.567579 5.813776 4.190019 1.340726 22 C 1.715843 6.005128 10.144847 5.112138 5.864800 23 C 7.495848 3.587787 1.340771 4.989370 4.890929 24 C 3.982047 7.620090 11.114139 5.148110 6.601222 25 C 7.097656 5.180840 6.301222 4.034380 2.089027 26 C 4.706723 8.722511 12.421278 6.529895 7.783292 27 C 4.968613 8.017632 11.037078 4.833387 6.602501 28 C 6.080644 9.990026 13.519638 7.444835 8.787944 29 C 6.287030 9.378338 12.253731 6.004701 7.757297 30 C 6.760103 10.285330 13.444583 7.220327 8.777214 31 C 8.191295 11.677960 14.705085 8.448432 10.014936 32 H 2.775949 2.365759 6.077554 3.304107 4.076238 33 H 3.336547 3.903171 7.419756 2.567135 2.075234 34 H 3.342410 2.315231 6.388833 3.352289 2.059573 35 H 4.387234 4.972908 6.948314 2.531360 5.200826 36 H 4.788422 3.935561 5.469927 3.112611 5.151751 37 H 3.828417 4.638653 7.093490 3.848335 5.928570 38 H 5.213341 4.583503 6.352667 0.972431 2.489907 39 H 6.456328 4.491544 4.493567 2.327633 3.852572 40 H 6.947534 2.570587 2.608057 5.835947 5.082169 41 H 8.350637 5.191191 2.597331 4.752527 5.396542 42 H 5.819464 3.141854 5.825286 4.845610 2.128203 43 H 2.452850 6.813778 11.103357 6.151732 6.680145 44 H 8.044362 6.183144 6.756132 4.635470 3.129852 45 H 4.440706 8.713838 12.665938 7.041136 8.076718 46 H 4.896766 7.383318 10.108310 3.878869 5.884728 47 H 6.781884 10.856932 14.516525 8.491930 9.724677 48 H 7.107952 9.841434 12.363937 6.144550 8.018127 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977106 2.255002 0.000000 9 N 7.611964 10.690415 12.759293 0.000000 10 C 3.201987 2.981211 4.423775 10.330256 0.000000 11 C 2.490946 4.471826 5.864081 10.044597 1.558469 12 C 3.546767 2.429836 3.603240 10.345056 1.548971 13 C 4.651248 3.361905 4.202468 11.777017 1.536031 14 C 3.033955 5.406797 6.925901 10.125837 2.553599 15 C 1.297101 4.929671 6.486097 8.868926 2.546649 16 C 5.508878 4.202368 4.384092 12.882479 2.574553 17 C 5.474616 3.648216 4.514112 12.164888 2.548105 18 C 1.379164 6.025085 7.798749 6.864968 4.409806 19 C 6.841742 5.097202 4.855189 14.181159 3.864370 20 C 6.814157 4.638038 4.972069 13.521368 3.842375 21 C 6.045372 2.199914 1.323248 12.291875 3.533620 22 C 2.313954 6.501240 7.981600 7.766924 4.790917 23 C 7.380040 5.253993 5.111373 14.447242 4.328621 24 C 2.457777 6.734999 8.664440 5.389477 5.513616 25 C 6.438988 1.321936 1.355271 11.795030 4.084947 26 C 3.735785 7.970191 9.815387 4.831762 6.816753 27 C 2.840068 6.456624 8.560160 4.832805 5.542935 28 C 4.873354 8.815561 10.740662 3.509199 7.909242 29 C 4.222727 7.469121 9.602505 3.510194 6.836703 30 C 5.068970 8.593187 10.644574 2.595227 7.918910 31 C 6.470230 9.723454 11.790503 1.159907 9.240188 32 H 3.327752 4.961736 5.978051 10.939364 2.141031 33 H 2.958324 2.719620 4.199326 9.358147 2.164169 34 H 3.984505 3.304808 3.917197 10.987755 2.197619 35 H 2.806580 5.333258 7.109597 9.343472 2.828951 36 H 4.067794 5.511730 6.830631 11.088582 2.770947 37 H 3.275199 6.411650 7.883495 10.193930 3.500334 38 H 3.767295 1.994508 4.084685 9.645663 1.934832 39 H 5.244903 3.546478 4.833553 11.460774 2.712248 40 H 7.577533 5.918620 5.380205 15.024188 4.726071 41 H 7.553695 5.223324 5.576195 13.927928 4.711129 42 H 6.370329 3.227703 2.152411 12.887558 3.924235 43 H 3.356421 7.349190 8.728631 7.731818 5.807142 44 H 7.161176 2.101088 2.150114 11.994422 4.924044 45 H 4.090990 8.427757 10.126119 5.633782 7.124806 46 H 2.470226 5.641783 7.812041 5.650902 4.739330 47 H 5.836337 9.796722 11.662250 3.491272 8.897587 48 H 4.855124 7.553107 9.741079 3.492711 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526489 2.528511 0.000000 14 C 1.532128 3.910432 3.076880 0.000000 15 C 1.507426 2.898758 3.870191 2.494987 0.000000 16 C 3.168587 3.087747 1.393789 3.843055 4.491978 17 C 3.564821 3.640099 1.394835 3.625694 4.911119 18 C 3.672511 4.406986 5.888880 4.292903 2.217588 19 C 4.448659 4.387799 2.448884 4.865558 5.831365 20 C 4.742544 4.799652 2.438428 4.687707 6.166931 21 C 4.829123 2.528574 3.455717 6.032704 5.411969 22 C 3.915522 4.547908 6.180643 4.770627 2.436396 23 C 5.075019 5.074534 2.792691 5.195430 6.528463 24 C 4.940210 5.517393 7.019196 5.351645 3.585572 25 C 5.612367 3.474716 4.082198 6.531031 6.171326 26 C 6.159802 6.697163 8.324846 6.588061 4.722600 27 C 5.223606 5.702535 7.005801 5.439297 4.124996 28 C 7.353191 7.809824 9.421983 7.673031 5.972283 29 C 6.584909 6.972296 8.273925 6.707045 5.509740 30 C 7.536854 7.930538 9.400815 7.725759 6.302169 31 C 8.917544 9.253857 10.702379 9.039707 7.719357 32 H 1.093467 2.822013 2.633793 2.149959 2.110416 33 H 2.842461 1.091674 3.462274 4.182339 2.623368 34 H 2.745625 1.089025 2.864104 4.224501 3.068264 35 H 2.166967 4.188982 3.543370 1.090504 2.754193 36 H 2.171127 4.245856 2.706110 1.092574 3.447284 37 H 2.163812 4.705963 4.019065 1.092491 2.726410 38 H 3.224086 2.423411 2.714977 3.778772 3.754279 39 H 3.750653 3.881736 2.129998 3.627295 4.936281 40 H 5.162445 5.067576 3.424271 5.647764 6.474515 41 H 5.623015 5.708160 3.422477 5.388847 7.022406 42 H 4.986605 2.864437 3.751542 6.271647 5.565989 43 H 4.950510 5.418668 7.180146 5.814021 3.496089 44 H 6.467807 4.457814 4.880283 7.254499 7.021398 45 H 6.338981 6.916020 8.606237 6.862027 4.846489 46 H 4.579273 5.054871 6.143967 4.723248 3.723815 47 H 8.289080 8.736062 10.413648 8.629490 6.866353 48 H 7.051658 7.371497 8.509370 7.060965 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629265 6.795500 0.000000 19 C 1.383824 2.782930 7.990977 0.000000 20 C 2.755982 1.390652 8.134263 2.424456 0.000000 21 C 3.507409 4.150100 6.834411 4.227998 4.783182 22 C 6.654001 7.279237 1.367493 8.009160 8.549077 23 C 2.365001 2.384212 8.634189 1.386010 1.384998 24 C 7.898641 7.768191 1.475717 9.252281 9.141072 25 C 4.679787 4.176678 7.309282 5.291802 4.839173 26 C 9.122465 9.132779 2.510165 10.487828 10.500056 27 C 8.070583 7.526632 2.483627 9.377302 8.904931 28 C 10.311137 10.121022 3.780564 11.669265 11.501238 29 C 9.388993 8.691868 3.763269 10.677536 10.058575 30 C 10.432049 9.925693 4.269776 11.757013 11.303114 31 C 11.779587 11.144950 5.705073 13.089561 12.511943 32 H 2.752653 3.847538 4.310251 3.981529 4.817573 33 H 4.137890 4.472835 3.614632 5.461310 5.724957 34 H 2.924131 4.162152 4.691589 4.203953 5.160149 35 H 4.569054 3.833366 4.108204 5.591156 4.990679 36 H 3.382792 3.002406 5.356041 4.169205 3.852632 37 H 4.562509 4.628503 4.322226 5.530338 5.582829 38 H 3.997691 2.875658 4.910843 5.046244 4.189729 39 H 3.350407 1.082991 6.585565 3.865881 2.145746 40 H 2.151638 3.865306 8.646206 1.082430 3.409724 41 H 3.839015 2.163343 8.900926 3.399593 1.083107 42 H 3.408096 4.635704 7.084846 4.055853 5.149366 43 H 7.571059 8.316335 2.212137 8.915911 9.573273 44 H 5.564327 4.715865 8.036234 6.059579 5.269550 45 H 9.261035 9.534267 2.740454 10.626911 10.874311 46 H 7.292841 6.555265 2.672248 8.557453 7.925261 47 H 11.250959 11.156302 4.655167 12.616717 12.534225 48 H 9.713952 8.762316 4.630496 10.948690 10.096772 21 22 23 24 25 21 C 0.000000 22 C 6.883730 0.000000 23 C 4.793945 8.842640 0.000000 24 C 7.837001 2.538234 9.782021 0.000000 25 C 2.090758 7.714253 5.337637 8.011856 0.000000 26 C 8.962303 3.032473 11.089389 1.400410 9.214509 27 C 7.904884 3.763390 9.719267 1.400180 7.717815 28 C 9.991697 4.412568 12.187469 2.421604 10.032227 29 C 9.051702 4.946518 10.949349 2.421763 8.671792 30 C 10.033023 5.208664 12.125524 2.794251 9.787164 31 C 11.264464 6.620026 13.397103 4.229571 10.866973 32 H 4.832359 4.221655 4.844494 5.693785 5.970296 33 H 3.239850 3.839527 6.111263 4.610169 3.884123 34 H 2.644990 4.512854 5.148861 5.949137 4.135967 35 H 6.342201 4.879189 5.738565 4.915877 6.512680 36 H 6.020527 5.792043 4.339984 6.411922 6.495209 37 H 6.910510 4.657967 5.956796 5.393521 7.551818 38 H 3.706181 5.655051 5.089517 5.584816 3.186862 39 H 4.601300 7.259715 3.369524 7.387633 4.190727 40 H 4.716380 8.514412 2.161245 9.971995 6.020256 41 H 5.589463 9.419009 2.144021 9.810753 5.315651 42 H 1.080335 6.930176 4.875603 8.206776 3.150129 43 H 7.622463 1.079864 9.812717 2.942942 8.518562 44 H 3.134926 8.552257 5.900714 8.603002 1.080376 45 H 9.178752 2.745585 11.343461 2.162023 9.655734 46 H 7.215338 4.024580 8.804367 2.146264 6.909400 47 H 10.891992 5.076201 13.183339 3.404405 10.994757 48 H 9.318913 5.884792 11.090339 3.404817 8.700869 26 27 28 29 30 26 C 0.000000 27 C 2.413524 0.000000 28 C 1.385534 2.788353 0.000000 29 C 2.788429 1.385955 2.425847 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720124 3.720717 2.453986 2.454445 1.435320 32 H 6.804432 6.147612 8.073922 7.526063 8.390384 33 H 5.750946 4.818811 6.824315 6.056737 6.956222 34 H 7.015455 6.353442 8.222011 7.663062 8.508090 35 H 6.210111 4.757926 7.160857 5.938356 7.045170 36 H 7.669163 6.419484 8.737439 7.657843 8.733854 37 H 6.493457 5.652923 7.607442 6.899562 7.785937 38 H 6.944185 5.172098 7.784656 6.247510 7.483238 39 H 8.780632 6.968191 9.661159 8.040800 9.333598 40 H 11.149579 10.204544 12.379735 11.532014 12.556123 41 H 11.192471 9.447345 12.120969 10.522429 11.817563 42 H 9.263800 8.440863 10.375550 9.645454 10.549709 43 H 2.930450 4.299408 4.259054 5.300294 5.283870 44 H 9.809272 8.158517 10.519649 8.993271 10.147733 45 H 1.084319 3.401955 2.131925 3.872582 3.385231 46 H 3.392004 1.083495 3.871791 2.146518 3.393748 47 H 2.146992 3.872315 1.083980 3.407702 2.157245 48 H 3.872493 2.147792 3.407677 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270257 3.313870 0.000000 34 H 9.872197 2.594734 1.778499 0.000000 35 H 8.294502 3.058489 4.278986 4.728828 0.000000 36 H 10.021359 2.493457 4.742655 4.532185 1.775994 37 H 9.104861 2.475120 4.897101 4.856671 1.774472 38 H 8.649781 4.034887 2.569635 3.478569 3.478448 39 H 10.483932 4.302106 4.508541 4.618781 3.515507 40 H 13.915360 4.512835 6.141371 4.679032 6.467897 41 H 12.962881 5.792890 6.572444 6.160358 5.545442 42 H 11.829492 4.755409 3.633488 2.541231 6.740775 43 H 6.623976 5.157250 4.670325 5.287201 5.937298 44 H 11.132249 6.907444 4.774196 5.187608 7.119973 45 H 4.583850 6.829560 6.007329 7.069226 6.643070 46 H 4.598122 5.586622 4.273164 5.818282 3.954994 47 H 2.675284 8.948472 7.739603 9.080495 8.161374 48 H 2.675750 8.057730 6.507008 8.166126 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977588 4.813993 0.000000 39 H 3.143453 4.684445 2.397746 0.000000 40 H 4.979117 6.186064 6.023264 4.948233 0.000000 41 H 4.515198 6.282264 4.737421 2.494676 4.297680 42 H 6.246772 7.042546 4.523105 5.257988 4.312408 43 H 6.830864 5.624805 6.643496 8.317683 9.353781 44 H 7.182719 8.308126 3.710945 4.566085 6.818799 45 H 7.950093 6.656874 7.497097 9.292676 11.200946 46 H 5.626332 5.096703 4.213132 5.940917 9.436959 47 H 9.706041 8.494093 8.831170 10.722183 13.289979 48 H 7.927350 7.346576 6.302302 8.005880 11.860420 41 42 43 44 45 41 H 0.000000 42 H 6.046179 0.000000 43 H 10.462223 7.600918 0.000000 44 H 5.546836 4.165934 9.359535 0.000000 45 H 11.636205 9.358242 2.296383 10.332160 0.000000 46 H 8.423829 7.820503 4.765305 7.320227 4.294492 47 H 13.174179 11.229286 4.716397 11.492318 2.455404 48 H 10.457870 10.006357 6.316229 8.899099 4.956616 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478932 4.302515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833541 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2699500397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2278218251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000021 -0.000002915 -0.000002468 2 9 0.000000194 -0.000002080 -0.000000177 3 9 -0.000000929 0.000001779 0.000000076 4 8 -0.000000578 0.000001777 0.000000326 5 7 -0.000001366 -0.000000566 0.000002746 6 7 -0.000000295 -0.000000803 -0.000000637 7 7 0.000000249 -0.000000026 0.000002919 8 7 0.000000727 -0.000001116 0.000004816 9 7 -0.000001117 0.000001600 -0.000000079 10 6 0.000000071 -0.000000292 0.000000820 11 6 0.000000122 -0.000000006 -0.000001688 12 6 0.000000595 -0.000001309 0.000000621 13 6 -0.000000488 0.000000687 -0.000000123 14 6 -0.000000308 0.000000935 -0.000002978 15 6 0.000000527 -0.000001068 -0.000001758 16 6 0.000001152 -0.000000331 0.000000088 17 6 -0.000000316 0.000002479 0.000000554 18 6 0.000000298 -0.000000773 -0.000001297 19 6 -0.000001161 -0.000000134 -0.000000936 20 6 -0.000000423 0.000002438 0.000000466 21 6 0.000001113 -0.000001562 0.000004014 22 6 0.000000853 -0.000003286 -0.000002014 23 6 0.000000890 0.000001351 0.000001074 24 6 0.000000231 -0.000000997 -0.000001456 25 6 -0.000000042 0.000000610 0.000005887 26 6 0.000000233 -0.000001261 -0.000002241 27 6 -0.000000269 0.000000940 -0.000000718 28 6 -0.000000638 -0.000001022 -0.000001610 29 6 -0.000000057 0.000001157 0.000000156 30 6 -0.000000222 0.000000682 -0.000000912 31 6 0.000001101 0.000001618 -0.000001030 32 1 0.000000381 -0.000001566 -0.000001800 33 1 0.000000285 -0.000001193 0.000001570 34 1 0.000000114 -0.000002310 0.000000877 35 1 -0.000000422 0.000001948 -0.000002295 36 1 -0.000000397 0.000001503 -0.000002851 37 1 -0.000000096 0.000000569 -0.000004176 38 1 0.000000063 0.000001895 0.000001704 39 1 -0.000000422 0.000003006 0.000000709 40 1 0.000000421 -0.000001123 -0.000000132 41 1 -0.000000637 0.000003812 0.000000834 42 1 0.000000032 -0.000002370 0.000003412 43 1 0.000000717 -0.000003905 -0.000002131 44 1 -0.000000232 0.000001442 0.000005928 45 1 0.000000365 -0.000002865 -0.000001950 46 1 -0.000000254 0.000001481 -0.000000394 47 1 0.000000333 -0.000001594 -0.000001739 48 1 -0.000000420 0.000002762 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000217 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 19 67 DE= 1.13D-10 DEPred=-6.66D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00198 0.00304 0.00367 0.00496 0.00607 Eigenvalues --- 0.00832 0.00979 0.01196 0.01473 0.01491 Eigenvalues --- 0.01739 0.01873 0.01953 0.02090 0.02106 Eigenvalues --- 0.02151 0.02165 0.02175 0.02195 0.02207 Eigenvalues --- 0.02212 0.02217 0.02222 0.02249 0.02259 Eigenvalues --- 0.02275 0.02285 0.02291 0.02338 0.02466 Eigenvalues --- 0.02514 0.02672 0.02807 0.03675 0.03929 Eigenvalues --- 0.04955 0.05189 0.05295 0.05538 0.05616 Eigenvalues --- 0.05691 0.05955 0.06501 0.06539 0.06810 Eigenvalues --- 0.07731 0.08248 0.08427 0.09304 0.12331 Eigenvalues --- 0.14472 0.14992 0.15527 0.15933 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16097 0.16164 0.16360 0.17066 Eigenvalues --- 0.17402 0.19473 0.20313 0.21985 0.22078 Eigenvalues --- 0.22809 0.22937 0.23315 0.23997 0.24110 Eigenvalues --- 0.24253 0.24818 0.24836 0.25013 0.25204 Eigenvalues --- 0.25471 0.25865 0.26165 0.26654 0.27314 Eigenvalues --- 0.28611 0.29033 0.29720 0.30748 0.31985 Eigenvalues --- 0.32532 0.32883 0.33176 0.34514 0.34541 Eigenvalues --- 0.34600 0.34692 0.34884 0.34926 0.35089 Eigenvalues --- 0.35478 0.35488 0.35541 0.35635 0.35658 Eigenvalues --- 0.35711 0.35763 0.36026 0.36071 0.36236 Eigenvalues --- 0.36345 0.40328 0.41671 0.42079 0.42694 Eigenvalues --- 0.43158 0.43501 0.44404 0.45926 0.46458 Eigenvalues --- 0.46768 0.46891 0.47512 0.47780 0.47852 Eigenvalues --- 0.48139 0.49152 0.49443 0.50202 0.52055 Eigenvalues --- 0.52442 0.53527 0.54940 0.56421 0.61125 Eigenvalues --- 0.64495 0.65341 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.35515946D-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: 0.50396 0.49604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26795 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92571 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00000 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0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.148120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705503 2.595698 2 9 0 -3.549869 -0.990154 1.769162 3 9 0 -6.992496 -0.954792 -1.395917 4 8 0 -0.814891 0.233616 -1.268191 5 7 0 -2.115235 2.018410 0.699909 6 7 0 1.554684 -1.054355 0.250367 7 7 0 -1.846375 2.725128 -0.422532 8 7 0 -3.654841 3.571682 0.625240 9 7 0 8.629491 0.996568 -1.668704 10 6 0 -1.513366 -0.223570 -0.136411 11 6 0 -0.879277 -1.582866 0.286757 12 6 0 -1.363366 0.816530 1.001568 13 6 0 -2.998598 -0.432829 -0.467602 14 6 0 -0.818248 -2.562401 -0.889765 15 6 0 0.488382 -1.411223 0.896987 16 6 0 -3.943183 -0.800846 0.488939 17 6 0 -3.470796 -0.251708 -1.767520 18 6 0 2.657456 -0.985957 1.075781 19 6 0 -5.286568 -0.982340 0.210825 20 6 0 -4.810210 -0.423487 -2.099749 21 6 0 -3.199310 2.529219 1.301072 22 6 0 2.415500 -1.303164 2.383785 23 6 0 -5.696051 -0.785868 -1.098656 24 6 0 3.952198 -0.574302 0.499653 25 6 0 -2.796617 3.644124 -0.421163 26 6 0 5.150552 -0.725519 1.208333 27 6 0 3.987694 -0.017251 -0.784457 28 6 0 6.355422 -0.321176 0.656518 29 6 0 5.187298 0.388582 -1.347593 30 6 0 6.376836 0.239158 -0.626071 31 6 0 7.622645 0.657802 -1.202998 32 1 0 -1.531806 -1.999878 1.058754 33 1 0 -0.308664 1.079702 1.102060 34 1 0 -1.729335 0.428591 1.951065 35 1 0 -0.158117 -2.178123 -1.668068 36 1 0 -1.813809 -2.713993 -1.313553 37 1 0 -0.436516 -3.528270 -0.550774 38 1 0 -1.009713 1.181088 -1.368016 39 1 0 -2.757243 0.025064 -2.533750 40 1 0 -5.983813 -1.264710 0.989138 41 1 0 -5.164360 -0.280471 -3.113279 42 1 0 -3.607984 2.119660 2.213416 43 1 0 3.100211 -1.310054 3.218788 44 1 0 -2.865134 4.390461 -1.199300 45 1 0 5.151566 -1.173622 2.195729 46 1 0 3.060960 0.095232 -1.334433 47 1 0 7.278869 -0.442976 1.210974 48 1 0 5.206613 0.821604 -2.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601444 4.266524 6.292172 0.000000 5 N 5.072901 3.500419 6.084414 2.958006 0.000000 6 N 2.560173 5.326098 8.704852 3.095122 4.807523 7 N 5.961431 4.637750 6.400925 2.826080 1.353370 8 N 7.157592 4.704245 5.976117 4.774210 2.188291 9 N 9.348760 12.810261 15.745752 9.483610 11.050051 10 C 3.851406 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111413 6.371602 2.391991 3.829814 12 C 3.662632 2.938385 6.369664 2.406745 1.449420 13 C 5.013797 2.370152 4.133453 2.419436 2.855168 14 C 3.921324 4.123543 6.400151 2.821512 5.019269 15 C 1.745436 4.152766 7.837683 3.015297 4.310458 16 C 5.233189 1.352592 3.588132 3.734143 3.366616 17 C 6.249750 3.613817 3.610372 2.745669 3.616516 18 C 2.534640 6.245933 9.961518 4.363343 5.652086 19 C 6.540931 2.333366 2.343623 4.864353 4.393297 20 C 7.397924 4.108289 2.353728 4.133503 4.589536 21 C 5.940797 3.567630 5.813806 4.190031 1.340725 22 C 1.715843 6.005111 10.144845 5.112147 5.864797 23 C 7.495840 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620078 11.114148 5.148120 6.601212 25 C 7.097652 5.180872 6.301235 4.034384 2.089026 26 C 4.706722 8.722493 12.421284 6.529903 7.783271 27 C 4.968615 8.017629 11.037094 4.833401 6.602500 28 C 6.080643 9.990009 13.519647 7.444843 8.787922 29 C 6.287031 9.378335 12.253749 6.004715 7.757292 30 C 6.760104 10.285321 13.444598 7.220339 8.777200 31 C 8.191296 11.677952 14.705102 8.448444 10.014919 32 H 2.775943 2.365755 6.077561 3.304109 4.076247 33 H 3.336543 3.903170 7.419748 2.567142 2.075234 34 H 3.342413 2.315226 6.388811 3.352288 2.059572 35 H 4.387239 4.972907 6.948334 2.531351 5.200818 36 H 4.788423 3.935563 5.469951 3.112603 5.151750 37 H 3.828424 4.638653 7.093513 3.848330 5.928571 38 H 5.213338 4.583510 6.352673 0.972432 2.489899 39 H 6.456331 4.491545 4.493567 2.327631 3.852552 40 H 6.947516 2.570584 2.608060 5.835946 5.082168 41 H 8.350638 5.191191 2.597330 4.752527 5.396520 42 H 5.819461 3.141923 5.825330 4.845629 2.128205 43 H 2.452852 6.813759 11.103353 6.151742 6.680142 44 H 8.044359 6.183175 6.756146 4.635472 3.129852 45 H 4.440704 8.713816 12.665941 7.041142 8.076692 46 H 4.896769 7.383321 10.108329 3.878887 5.884739 47 H 6.781882 10.856913 14.516532 8.491937 9.724649 48 H 7.107953 9.841434 12.363958 6.144564 8.018128 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611965 10.690400 12.759241 0.000000 10 C 3.201988 2.981205 4.423796 10.330257 0.000000 11 C 2.490947 4.471821 5.864102 10.044600 1.558469 12 C 3.546763 2.429836 3.603241 10.345045 1.548969 13 C 4.651253 3.361895 4.202507 11.777023 1.536031 14 C 3.033960 5.406784 6.925928 10.125847 2.553597 15 C 1.297101 4.929668 6.486100 8.868928 2.546650 16 C 5.508877 4.202365 4.384144 12.882478 2.574552 17 C 5.474629 3.648190 4.514143 12.164905 2.548106 18 C 1.379164 6.025080 7.798728 6.864969 4.409807 19 C 6.841745 5.097194 4.855243 14.181164 3.864371 20 C 6.814170 4.638011 4.972105 13.521387 3.842375 21 C 6.045365 2.199915 1.323248 12.291832 3.533641 22 C 2.313953 6.501241 7.981581 7.766925 4.790918 23 C 7.380048 5.253973 5.111419 14.447255 4.328620 24 C 2.457777 6.734992 8.664410 5.389478 5.513617 25 C 6.438981 1.321936 1.355270 11.794993 4.084957 26 C 3.735786 7.970175 9.815340 4.831764 6.816751 27 C 2.840068 6.456625 8.560143 4.832805 5.542941 28 C 4.873355 8.815543 10.740609 3.509202 7.909240 29 C 4.222728 7.469119 9.602480 3.510193 6.836709 30 C 5.068972 8.593177 10.644532 2.595228 7.918912 31 C 6.470232 9.723441 11.790456 1.159907 9.240190 32 H 3.327751 4.961737 5.978084 10.939364 2.141034 33 H 2.958318 2.719626 4.199312 9.358134 2.164171 34 H 3.984505 3.304807 3.917194 10.987748 2.197616 35 H 2.806588 5.333240 7.109613 9.343485 2.828948 36 H 4.067800 5.511716 6.830668 11.088594 2.770945 37 H 3.275204 6.411640 7.883523 10.193940 3.500334 38 H 3.767294 1.994493 4.084693 9.645658 1.934833 39 H 5.244919 3.546444 4.833571 11.460796 2.712247 40 H 7.577531 5.918616 5.380262 15.024186 4.726070 41 H 7.553713 5.223291 5.576223 13.927956 4.711130 42 H 6.370327 3.227705 2.152409 12.887513 3.924263 43 H 3.356420 7.349192 8.728606 7.731819 5.807142 44 H 7.161170 2.101088 2.150113 11.994384 4.924053 45 H 4.090992 8.427736 10.126064 5.633785 7.124801 46 H 2.470225 5.641796 7.812043 5.650901 4.739341 47 H 5.836339 9.796699 11.662186 3.491277 8.897583 48 H 4.855124 7.553111 9.741062 3.492708 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898757 3.870192 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843061 4.491974 17 C 3.564829 3.640089 1.394835 3.625709 4.911127 18 C 3.672512 4.406980 5.888882 4.292909 2.217589 19 C 4.448663 4.387793 2.448884 4.865570 5.831364 20 C 4.742552 4.799640 2.438428 4.687726 6.166938 21 C 4.829144 2.528576 3.455752 6.032729 5.411972 22 C 3.915522 4.547906 6.180642 4.770632 2.436396 23 C 5.075025 5.074523 2.792690 5.195446 6.528466 24 C 4.940211 5.517386 7.019199 5.351652 3.585572 25 C 5.612376 3.474717 4.082217 6.531040 6.171327 26 C 6.159805 6.697148 8.324847 6.588075 4.722600 27 C 5.223606 5.702536 7.005811 5.439298 4.124996 28 C 7.353193 7.809809 9.421984 7.673045 5.972284 29 C 6.584911 6.972294 8.273935 6.707048 5.509741 30 C 7.536857 7.930529 9.400822 7.725769 6.302171 31 C 8.917547 9.253848 10.702387 9.039718 7.719359 32 H 1.093467 2.822020 2.633796 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182339 2.623365 34 H 2.745629 1.089025 2.864092 4.224504 3.068268 35 H 2.166967 4.188977 3.543375 1.090504 2.754197 36 H 2.171127 4.245855 2.706117 1.092575 3.447287 37 H 2.163814 4.705964 4.019071 1.092491 2.726414 38 H 3.224086 2.423406 2.714984 3.778769 3.754278 39 H 3.750661 3.881725 2.129998 3.627308 4.936290 40 H 5.162446 5.067569 3.424270 5.647773 6.474510 41 H 5.623026 5.708147 3.422477 5.388869 7.022416 42 H 4.986638 2.864443 3.751588 6.271687 5.565999 43 H 4.950511 5.418666 7.180144 5.814026 3.496090 44 H 6.467815 4.457815 4.880300 7.254505 7.021398 45 H 6.338985 6.916001 8.606235 6.862045 4.846490 46 H 4.579273 5.054882 6.143980 4.723240 3.723815 47 H 8.289082 8.736042 10.413648 8.629506 6.866353 48 H 7.051659 7.371499 8.509383 7.060964 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795510 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507454 4.150123 6.834393 4.228041 4.783206 22 C 6.653991 7.279242 1.367493 8.009152 8.549081 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898637 7.768203 1.475717 9.252281 9.141085 25 C 4.679813 4.176685 7.309268 5.291827 4.839180 26 C 9.122457 9.132790 2.510165 10.487824 10.500067 27 C 8.070586 7.526650 2.483628 9.377309 8.904950 28 C 10.311130 10.121034 3.780564 11.669263 11.501252 29 C 9.388997 8.691887 3.763270 10.677545 10.058596 30 C 10.432049 9.925710 4.269777 11.757017 11.303134 31 C 11.779587 11.144969 5.705075 13.089566 12.511964 32 H 2.752654 3.847545 4.310249 3.981532 4.817580 33 H 4.137886 4.472831 3.614624 5.461304 5.724952 34 H 2.924115 4.162136 4.691589 4.203935 5.160128 35 H 4.569058 3.833381 4.108214 5.591167 4.990698 36 H 3.382801 3.002422 5.356048 4.169221 3.852653 37 H 4.562516 4.628518 4.322233 5.530352 5.582848 38 H 3.997697 2.875663 4.910841 5.046251 4.189734 39 H 3.350407 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408157 4.635738 7.084829 4.055912 5.149402 43 H 7.571048 8.316339 2.212137 8.915901 9.573275 44 H 5.564352 4.715871 8.036222 6.059603 5.269557 45 H 9.261023 9.534275 2.740454 10.626903 10.874319 46 H 7.292850 6.555286 2.672250 8.557465 7.925282 47 H 11.250949 11.156313 4.655165 12.616712 12.534237 48 H 9.713959 8.762338 4.630497 10.948702 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883714 0.000000 23 C 4.793977 8.842638 0.000000 24 C 7.836975 2.538235 9.782027 0.000000 25 C 2.090758 7.714243 5.337653 8.011836 0.000000 26 C 8.962261 3.032470 11.089393 1.400410 9.214475 27 C 7.904870 3.763393 9.719280 1.400180 7.717806 28 C 9.991652 4.412566 12.187475 2.421603 10.032189 29 C 9.051682 4.946519 10.949365 2.421763 8.671778 30 C 10.032988 5.208664 12.125536 2.794252 9.787136 31 C 11.264426 6.620028 13.397117 4.229572 10.866941 32 H 4.832391 4.221652 4.844499 5.693783 5.970314 33 H 3.239836 3.839523 6.111255 4.610159 3.884119 34 H 2.644987 4.512856 5.148840 5.949135 4.135965 35 H 6.342217 4.879198 5.738581 4.915887 6.512681 36 H 6.020561 5.792047 4.340005 6.411929 6.495223 37 H 6.910538 4.657974 5.956815 5.393527 7.551828 38 H 3.706187 5.655051 5.089522 5.584813 3.186864 39 H 4.601313 7.259725 3.369525 7.387650 4.190724 40 H 4.716424 8.514398 2.161245 9.971990 6.020284 41 H 5.589479 9.419018 2.144021 9.810772 5.315651 42 H 1.080335 6.930159 4.875648 8.206751 3.150129 43 H 7.622442 1.079864 9.812712 2.942942 8.518551 44 H 3.134926 8.552249 5.900729 8.602984 1.080376 45 H 9.178703 2.745580 11.343462 2.162023 9.655694 46 H 7.215343 4.024584 8.804383 2.146265 6.909407 47 H 10.891938 5.076197 13.183343 3.404404 10.994712 48 H 9.318901 5.884794 11.090358 3.404816 8.700862 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804431 6.147611 8.073921 7.526062 8.390384 33 H 5.750927 4.818812 6.824295 6.056736 6.956211 34 H 7.015445 6.353446 8.222000 7.663064 8.508086 35 H 6.210130 4.757929 7.160875 5.938362 7.045184 36 H 7.669177 6.419486 8.737453 7.657848 8.733866 37 H 6.493474 5.652919 7.607458 6.899561 7.785946 38 H 6.944177 5.172102 7.784648 6.247514 7.483236 39 H 8.780649 6.968213 9.661177 8.040824 9.333621 40 H 11.149568 10.204546 12.379726 11.532017 12.556121 41 H 11.192489 9.447370 12.120990 10.522458 11.817590 42 H 9.263757 8.440851 10.375503 9.645434 10.549673 43 H 2.930446 4.299411 4.259050 5.300295 5.283870 44 H 9.809239 8.158509 10.519612 8.993258 10.147705 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270246 3.313874 0.000000 34 H 9.872192 2.594744 1.778499 0.000000 35 H 8.294518 3.058488 4.278983 4.728828 0.000000 36 H 10.021372 2.493457 4.742654 4.532186 1.775994 37 H 9.104871 2.475121 4.897102 4.856678 1.774472 38 H 8.649778 4.034889 2.569635 3.478564 3.478440 39 H 10.483956 4.302112 4.508538 4.618766 3.515522 40 H 13.915359 4.512835 6.141363 4.679013 6.467906 41 H 12.962910 5.792898 6.572438 6.160337 5.545466 42 H 11.829452 4.755455 3.633474 2.541233 6.740804 43 H 6.623976 5.157246 4.670321 5.287203 5.937306 44 H 11.132217 6.907460 4.774194 5.187606 7.119971 45 H 4.583851 6.829559 6.007304 7.069211 6.643093 46 H 4.598122 5.586621 4.273178 5.818295 3.954986 47 H 2.675286 8.948470 7.739579 9.080480 8.161396 48 H 2.675750 8.057729 6.507012 8.166131 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813989 0.000000 39 H 3.143466 4.684458 2.397747 0.000000 40 H 4.979130 6.186076 6.023269 4.948233 0.000000 41 H 4.515222 6.282288 4.737425 2.494678 4.297680 42 H 6.246822 7.042589 4.523117 5.258012 4.312469 43 H 6.830868 5.624812 6.643495 8.317692 9.353763 44 H 7.182730 8.308133 3.710947 4.566081 6.818826 45 H 7.950111 6.656899 7.497086 9.292690 11.200930 46 H 5.626327 5.096688 4.213145 5.940941 9.436967 47 H 9.706058 8.494114 8.831159 10.722200 13.289966 48 H 7.927352 7.346568 6.302309 8.005906 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046208 0.000000 43 H 10.462230 7.600894 0.000000 44 H 5.546834 4.165933 9.359525 0.000000 45 H 11.636220 9.358191 2.296372 10.332121 0.000000 46 H 8.423856 7.820509 4.765312 7.320235 4.294493 47 H 13.174200 11.229228 4.716389 11.492273 2.455403 48 H 10.457901 10.006345 6.316232 8.899093 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691277252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269996288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1434 726. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003207 -0.000002032 2 9 0.000000318 -0.000002071 -0.000000365 3 9 -0.000000287 0.000001771 0.000000301 4 8 -0.000000280 0.000001595 0.000000552 5 7 0.000000038 -0.000000793 0.000002937 6 7 0.000000215 -0.000000392 -0.000001518 7 7 0.000000147 0.000000661 0.000003750 8 7 0.000000154 -0.000000879 0.000005078 9 7 -0.000000150 0.000001827 -0.000000411 10 6 -0.000000046 0.000000138 0.000000044 11 6 -0.000000095 -0.000000336 -0.000001713 12 6 0.000000265 -0.000001197 0.000001377 13 6 -0.000000168 0.000000639 0.000000159 14 6 -0.000000216 0.000001029 -0.000002794 15 6 0.000000049 -0.000001053 -0.000001627 16 6 0.000000124 -0.000000504 -0.000000198 17 6 -0.000000244 0.000002153 0.000000606 18 6 0.000000208 -0.000001366 -0.000001398 19 6 0.000000068 -0.000000171 -0.000000001 20 6 -0.000000377 0.000002552 0.000000505 21 6 0.000000300 -0.000001508 0.000003836 22 6 0.000000418 -0.000002898 -0.000001996 23 6 -0.000000266 0.000001363 0.000000243 24 6 0.000000052 -0.000000743 -0.000001372 25 6 -0.000000018 0.000000498 0.000004933 26 6 0.000000197 -0.000001567 -0.000001761 27 6 -0.000000144 0.000000852 -0.000000662 28 6 0.000000155 -0.000000868 -0.000001705 29 6 -0.000000082 0.000001476 -0.000000303 30 6 0.000000085 0.000000648 -0.000000892 31 6 -0.000000621 0.000001159 -0.000000399 32 1 0.000000173 -0.000001297 -0.000001968 33 1 0.000000267 -0.000001340 0.000001458 34 1 0.000000379 -0.000002340 0.000000963 35 1 -0.000000345 0.000001987 -0.000002457 36 1 -0.000000282 0.000001572 -0.000002781 37 1 -0.000000149 0.000000625 -0.000004031 38 1 -0.000000223 0.000001574 0.000001698 39 1 -0.000000477 0.000003043 0.000000666 40 1 0.000000175 -0.000001096 -0.000000260 41 1 -0.000000606 0.000003775 0.000000761 42 1 0.000000437 -0.000002631 0.000003292 43 1 0.000000559 -0.000003934 -0.000002097 44 1 -0.000000141 0.000001455 0.000005905 45 1 0.000000394 -0.000002778 -0.000002277 46 1 -0.000000276 0.000001538 -0.000000341 47 1 0.000000202 -0.000001651 -0.000001841 48 1 -0.000000444 0.000002689 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000077 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= -6.14D-11 DEPred=-9.15D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00107 0.00310 0.00318 0.00502 0.00595 Eigenvalues --- 0.00828 0.00989 0.01208 0.01499 0.01512 Eigenvalues --- 0.01752 0.01865 0.01958 0.02096 0.02106 Eigenvalues --- 0.02151 0.02166 0.02191 0.02195 0.02208 Eigenvalues --- 0.02212 0.02219 0.02221 0.02249 0.02259 Eigenvalues --- 0.02274 0.02285 0.02291 0.02331 0.02479 Eigenvalues --- 0.02516 0.02673 0.02801 0.03773 0.03914 Eigenvalues --- 0.04935 0.05232 0.05423 0.05610 0.05627 Eigenvalues --- 0.05709 0.05990 0.06532 0.06558 0.06871 Eigenvalues --- 0.07690 0.08295 0.08475 0.09307 0.12392 Eigenvalues --- 0.14578 0.15275 0.15472 0.15941 0.15978 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16035 0.16081 0.16180 0.16342 0.17075 Eigenvalues --- 0.17396 0.19540 0.21167 0.21989 0.22298 Eigenvalues --- 0.22813 0.23178 0.23335 0.23930 0.24056 Eigenvalues --- 0.24282 0.24782 0.24844 0.25007 0.25226 Eigenvalues --- 0.25608 0.25865 0.26247 0.26666 0.27479 Eigenvalues --- 0.28575 0.29226 0.29735 0.30742 0.31993 Eigenvalues --- 0.32606 0.33089 0.33797 0.34517 0.34543 Eigenvalues --- 0.34608 0.34694 0.34875 0.35068 0.35238 Eigenvalues --- 0.35489 0.35517 0.35553 0.35649 0.35694 Eigenvalues --- 0.35726 0.35794 0.36005 0.36059 0.36315 Eigenvalues --- 0.36358 0.40285 0.41797 0.42105 0.42710 Eigenvalues --- 0.43180 0.43525 0.44538 0.45940 0.46542 Eigenvalues --- 0.46810 0.47053 0.47492 0.47792 0.48008 Eigenvalues --- 0.48204 0.49385 0.49511 0.50189 0.52069 Eigenvalues --- 0.52446 0.53538 0.55044 0.56500 0.61194 Eigenvalues --- 0.64346 0.65726 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.01800204D-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: 0.69310 0.30690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 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0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.704179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761011 -1.705503 2.595698 2 9 0 -3.549868 -0.990136 1.769166 3 9 0 -6.992494 -0.954800 -1.395914 4 8 0 -0.814892 0.233619 -1.268194 5 7 0 -2.115236 2.018413 0.699906 6 7 0 1.554685 -1.054351 0.250368 7 7 0 -1.846382 2.725131 -0.422536 8 7 0 -3.654853 3.571675 0.625235 9 7 0 8.629495 0.996561 -1.668701 10 6 0 -1.513365 -0.223566 -0.136413 11 6 0 -0.879277 -1.582861 0.286758 12 6 0 -1.363363 0.816536 1.001565 13 6 0 -2.998597 -0.432826 -0.467601 14 6 0 -0.818247 -2.562398 -0.889763 15 6 0 0.488383 -1.411219 0.896988 16 6 0 -3.943182 -0.800837 0.488942 17 6 0 -3.470795 -0.251716 -1.767521 18 6 0 2.657457 -0.985956 1.075782 19 6 0 -5.286567 -0.982334 0.210829 20 6 0 -4.810209 -0.423499 -2.099749 21 6 0 -3.199315 2.529216 1.301069 22 6 0 2.415501 -1.303164 2.383786 23 6 0 -5.696050 -0.785873 -1.098654 24 6 0 3.952199 -0.574302 0.499654 25 6 0 -2.796630 3.644120 -0.421169 26 6 0 5.150556 -0.725540 1.208326 27 6 0 3.987694 -0.017231 -0.784447 28 6 0 6.355426 -0.321198 0.656511 29 6 0 5.187298 0.388602 -1.347582 30 6 0 6.376839 0.239156 -0.626069 31 6 0 7.622648 0.657798 -1.202995 32 1 0 -1.531807 -1.999872 1.058754 33 1 0 -0.308662 1.079710 1.102052 34 1 0 -1.729327 0.428598 1.951065 35 1 0 -0.158116 -2.178120 -1.668067 36 1 0 -1.813808 -2.713991 -1.313552 37 1 0 -0.436514 -3.528266 -0.550770 38 1 0 -1.009717 1.181089 -1.368022 39 1 0 -2.757242 0.025051 -2.533753 40 1 0 -5.983812 -1.264700 0.989143 41 1 0 -5.164359 -0.280491 -3.113281 42 1 0 -3.607986 2.119656 2.213414 43 1 0 3.100212 -1.310055 3.218788 44 1 0 -2.865151 4.390456 -1.199308 45 1 0 5.151571 -1.173660 2.195714 46 1 0 3.060958 0.095268 -1.334417 47 1 0 7.278876 -0.443014 1.210961 48 1 0 5.206611 0.821638 -2.341222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601448 4.266524 6.292171 0.000000 5 N 5.072906 3.500408 6.084415 2.958007 0.000000 6 N 2.560173 5.326099 8.704851 3.095124 4.807524 7 N 5.961439 4.637740 6.400924 2.826082 1.353370 8 N 7.157596 4.704224 5.976108 4.774209 2.188291 9 N 9.348759 12.810261 15.745755 9.483614 11.050056 10 C 3.851409 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111417 6.371599 2.391991 3.829813 12 C 3.662637 2.938381 6.369667 2.406744 1.449420 13 C 5.013797 2.370152 4.133453 2.419435 2.855167 14 C 3.921322 4.123551 6.400148 2.821512 5.019269 15 C 1.745436 4.152768 7.837681 3.015299 4.310458 16 C 5.233190 1.352592 3.588132 3.734143 3.366610 17 C 6.249749 3.613817 3.610372 2.745669 3.616521 18 C 2.534640 6.245934 9.961517 4.363347 5.652090 19 C 6.540931 2.333366 2.343623 4.864353 4.393293 20 C 7.397922 4.108289 2.353728 4.133502 4.589540 21 C 5.940799 3.567610 5.813802 4.190030 1.340725 22 C 1.715843 6.005112 10.144844 5.112152 5.864802 23 C 7.495838 3.587787 1.340772 4.989369 4.890917 24 C 3.982047 7.620078 11.114148 5.148124 6.601215 25 C 7.097659 5.180856 6.301228 4.034384 2.089026 26 C 4.706722 8.722496 12.421284 6.529909 7.783284 27 C 4.968614 8.017626 11.037095 4.833401 6.602493 28 C 6.080643 9.990011 13.519648 7.444848 8.787934 29 C 6.287030 9.378332 12.253751 6.004716 7.757287 30 C 6.760104 10.285321 13.444600 7.220343 8.777204 31 C 8.191296 11.677951 14.705104 8.448447 10.014924 32 H 2.775944 2.365761 6.077556 3.304109 4.076246 33 H 3.336553 3.903168 7.419750 2.567140 2.075234 34 H 3.342413 2.315224 6.388817 3.352288 2.059572 35 H 4.387237 4.972913 6.948332 2.531351 5.200819 36 H 4.788421 3.935572 5.469948 3.112603 5.151750 37 H 3.828420 4.638662 7.093510 3.848330 5.928571 38 H 5.213345 4.583507 6.352670 0.972431 2.489902 39 H 6.456330 4.491545 4.493567 2.327631 3.852560 40 H 6.947515 2.570585 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597330 4.752527 5.396527 42 H 5.819460 3.141901 5.825326 4.845627 2.128205 43 H 2.452852 6.813760 11.103351 6.151746 6.680148 44 H 8.044367 6.183158 6.756136 4.635472 3.129852 45 H 4.440705 8.713820 12.665939 7.041149 8.076711 46 H 4.896768 7.383316 10.108330 3.878884 5.884721 47 H 6.781882 10.856916 14.516533 8.491944 9.724666 48 H 7.107952 9.841430 12.363961 6.144563 8.018116 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611965 10.690411 12.759254 0.000000 10 C 3.201989 2.981205 4.423792 10.330258 0.000000 11 C 2.490947 4.471822 5.864097 10.044600 1.558469 12 C 3.546762 2.429836 3.603240 10.345044 1.548969 13 C 4.651253 3.361893 4.202499 11.777025 1.536031 14 C 3.033960 5.406785 6.925923 10.125846 2.553598 15 C 1.297101 4.929671 6.486100 8.868928 2.546651 16 C 5.508877 4.202358 4.384127 12.882479 2.574552 17 C 5.474628 3.648194 4.514142 12.164908 2.548105 18 C 1.379164 6.025088 7.798734 6.864969 4.409809 19 C 6.841745 5.097188 4.855227 14.181165 3.864370 20 C 6.814169 4.638015 4.972102 13.521391 3.842375 21 C 6.045365 2.199915 1.323248 12.291840 3.533637 22 C 2.313953 6.501249 7.981588 7.766925 4.790920 23 C 7.380047 5.253972 5.111409 14.447258 4.328620 24 C 2.457777 6.735001 8.664418 5.389478 5.513618 25 C 6.438986 1.321936 1.355270 11.795009 4.084954 26 C 3.735785 7.970193 9.815359 4.831763 6.816754 27 C 2.840069 6.456622 8.560139 4.832805 5.542939 28 C 4.873354 8.815561 10.740630 3.509201 7.909243 29 C 4.222729 7.469118 9.602479 3.510193 6.836707 30 C 5.068971 8.593186 10.644543 2.595227 7.918913 31 C 6.470232 9.723451 11.790468 1.159907 9.240191 32 H 3.327751 4.961737 5.978077 10.939364 2.141034 33 H 2.958318 2.719626 4.199314 9.358132 2.164171 34 H 3.984500 3.304807 3.917194 10.987743 2.197617 35 H 2.806588 5.333241 7.109610 9.343485 2.828948 36 H 4.067800 5.511717 6.830662 11.088594 2.770946 37 H 3.275202 6.411641 7.883518 10.193937 3.500334 38 H 3.767299 1.994496 4.084693 9.645666 1.934833 39 H 5.244917 3.546454 4.833576 11.460800 2.712247 40 H 7.577531 5.918608 5.380242 15.024187 4.726070 41 H 7.553710 5.223298 5.576226 13.927960 4.711129 42 H 6.370325 3.227705 2.152409 12.887517 3.924259 43 H 3.356420 7.349202 8.728615 7.731818 5.807144 44 H 7.161176 2.101088 2.150113 11.994405 4.924050 45 H 4.090989 8.427760 10.126091 5.633784 7.124806 46 H 2.470228 5.641781 7.812027 5.650901 4.739335 47 H 5.836337 9.796723 11.662214 3.491276 8.897587 48 H 4.855125 7.553102 9.741053 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898757 3.870192 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843064 4.491974 17 C 3.564825 3.640092 1.394835 3.625703 4.911124 18 C 3.672512 4.406981 5.888883 4.292908 2.217589 19 C 4.448663 4.387793 2.448884 4.865572 5.831363 20 C 4.742548 4.799644 2.438428 4.687720 6.166936 21 C 4.829140 2.528576 3.455746 6.032725 5.411971 22 C 3.915522 4.547909 6.180643 4.770630 2.436396 23 C 5.075023 5.074525 2.792690 5.195444 6.528465 24 C 4.940211 5.517386 7.019200 5.351651 3.585572 25 C 5.612374 3.474717 4.082210 6.531037 6.171329 26 C 6.159803 6.697155 8.324849 6.588067 4.722599 27 C 5.223608 5.702527 7.005810 5.439304 4.124997 28 C 7.353192 7.809814 9.421987 7.673038 5.972283 29 C 6.584912 6.972287 8.273935 6.707053 5.509741 30 C 7.536857 7.930529 9.400823 7.725768 6.302170 31 C 8.917547 9.253847 10.702389 9.039717 7.719359 32 H 1.093467 2.822020 2.633793 2.149959 2.110414 33 H 2.842463 1.091674 3.462273 4.182339 2.623368 34 H 2.745628 1.089025 2.864095 4.224503 3.068264 35 H 2.166967 4.188976 3.543375 1.090504 2.754197 36 H 2.171127 4.245856 2.706118 1.092574 3.447286 37 H 2.163814 4.705964 4.019071 1.092491 2.726412 38 H 3.224086 2.423408 2.714982 3.778768 3.754282 39 H 3.750656 3.881729 2.129998 3.627299 4.936288 40 H 5.162447 5.067569 3.424270 5.647777 6.474509 41 H 5.623020 5.708151 3.422477 5.388861 7.022413 42 H 4.986631 2.864442 3.751581 6.271681 5.565994 43 H 4.950511 5.418669 7.180144 5.814024 3.496090 44 H 6.467813 4.457814 4.880293 7.254503 7.021401 45 H 6.338982 6.916013 8.606238 6.862032 4.846488 46 H 4.579277 5.054864 6.143978 4.723255 3.723817 47 H 8.289080 8.736052 10.413651 8.629497 6.866352 48 H 7.051662 7.371486 8.509382 7.060974 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795510 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507441 4.150124 6.834396 4.228029 4.783207 22 C 6.653992 7.279242 1.367493 8.009152 8.549080 23 C 2.365001 2.384212 8.634193 1.386009 1.384998 24 C 7.898638 7.768204 1.475717 9.252281 9.141085 25 C 4.679800 4.176685 7.309277 5.291813 4.839179 26 C 9.122459 9.132791 2.510164 10.487825 10.500068 27 C 8.070585 7.526651 2.483628 9.377308 8.904951 28 C 10.311132 10.121036 3.780564 11.669264 11.501253 29 C 9.388996 8.691889 3.763269 10.677545 10.058598 30 C 10.432050 9.925712 4.269777 11.757018 11.303136 31 C 11.779588 11.144971 5.705074 13.089567 12.511966 32 H 2.752654 3.847539 4.310249 3.981530 4.817574 33 H 4.137886 4.472833 3.614627 5.461304 5.724954 34 H 2.924118 4.162141 4.691584 4.203939 5.160135 35 H 4.569061 3.833376 4.108213 5.591168 4.990693 36 H 3.382806 3.002415 5.356047 4.169224 3.852646 37 H 4.562520 4.628512 4.322230 5.530354 5.582842 38 H 3.997694 2.875662 4.910848 5.046247 4.189733 39 H 3.350407 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408143 4.635738 7.084829 4.055900 5.149403 43 H 7.571048 8.316339 2.212136 8.915900 9.573274 44 H 5.564338 4.715870 8.036233 6.059589 5.269554 45 H 9.261026 9.534275 2.740453 10.626904 10.874318 46 H 7.292847 6.555286 2.672249 8.557463 7.925283 47 H 11.250952 11.156315 4.655165 12.616714 12.534239 48 H 9.713957 8.762340 4.630496 10.948702 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883718 0.000000 23 C 4.793972 8.842637 0.000000 24 C 7.836980 2.538235 9.782027 0.000000 25 C 2.090758 7.714253 5.337645 8.011847 0.000000 26 C 8.962276 3.032472 11.089394 1.400410 9.214497 27 C 7.904864 3.763391 9.719281 1.400180 7.717805 28 C 9.991666 4.412567 12.187477 2.421603 10.032212 29 C 9.051678 4.946518 10.949366 2.421763 8.671779 30 C 10.032994 5.208664 12.125537 2.794252 9.787149 31 C 11.264432 6.620027 13.397118 4.229572 10.866956 32 H 4.832385 4.221652 4.844494 5.693783 5.970310 33 H 3.239838 3.839530 6.111257 4.610160 3.884120 34 H 2.644987 4.512854 5.148845 5.949130 4.135965 35 H 6.342214 4.879196 5.738580 4.915886 6.512680 36 H 6.020556 5.792045 4.340003 6.411929 6.495219 37 H 6.910533 4.657970 5.956812 5.393524 7.551825 38 H 3.706188 5.655059 5.089519 5.584821 3.186865 39 H 4.601319 7.259725 3.369525 7.387651 4.190731 40 H 4.716410 8.514397 2.161245 9.971990 6.020268 41 H 5.589484 9.419016 2.144021 9.810772 5.315654 42 H 1.080335 6.930160 4.875644 8.206752 3.150129 43 H 7.622447 1.079864 9.812711 2.942942 8.518561 44 H 3.134926 8.552260 5.900720 8.602997 1.080376 45 H 9.178724 2.745583 11.343461 2.162023 9.655722 46 H 7.215325 4.024582 8.804384 2.146265 6.909393 47 H 10.891958 5.076199 13.183344 3.404404 10.994741 48 H 9.318890 5.884792 11.090360 3.404816 8.700855 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804430 6.147612 8.073920 7.526063 8.390384 33 H 5.750937 4.818800 6.824303 6.056725 6.956210 34 H 7.015447 6.353434 8.222001 7.663053 8.508081 35 H 6.210122 4.757937 7.160869 5.938368 7.045184 36 H 7.669170 6.419493 8.737447 7.657854 8.733866 37 H 6.493461 5.652927 7.607447 6.899567 7.785943 38 H 6.944190 5.172103 7.784660 6.247516 7.483244 39 H 8.780650 6.968215 9.661180 8.040826 9.333624 40 H 11.149569 10.204545 12.379727 11.532016 12.556122 41 H 11.192489 9.447372 12.120991 10.522460 11.817592 42 H 9.263768 8.440841 10.375514 9.645427 10.549676 43 H 2.930448 4.299408 4.259051 5.300293 5.283868 44 H 9.809265 8.158511 10.519638 8.993262 10.147722 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270244 3.313877 0.000000 34 H 9.872187 2.594744 1.778499 0.000000 35 H 8.294517 3.058488 4.278982 4.728826 0.000000 36 H 10.021372 2.493457 4.742655 4.532188 1.775994 37 H 9.104868 2.475121 4.897102 4.856677 1.774472 38 H 8.649786 4.034889 2.569635 3.478565 3.478440 39 H 10.483960 4.302106 4.508540 4.618771 3.515514 40 H 13.915360 4.512835 6.141363 4.679016 6.467909 41 H 12.962913 5.792891 6.572440 6.160344 5.545459 42 H 11.829455 4.755446 3.633476 2.541232 6.740799 43 H 6.623975 5.157247 4.670329 5.287201 5.937305 44 H 11.132236 6.907455 4.774195 5.187606 7.119970 45 H 4.583851 6.829556 6.007322 7.069218 6.643080 46 H 4.598123 5.586624 4.273154 5.818276 3.955003 47 H 2.675285 8.948469 7.739591 9.080484 8.161386 48 H 2.675750 8.057731 6.506994 8.166116 6.183202 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977585 4.813989 0.000000 39 H 3.143456 4.684449 2.397748 0.000000 40 H 4.979135 6.186080 6.023266 4.948233 0.000000 41 H 4.515212 6.282278 4.737424 2.494678 4.297680 42 H 6.246816 7.042583 4.523117 5.258016 4.312454 43 H 6.830866 5.624808 6.643504 8.317693 9.353763 44 H 7.182726 8.308131 3.710948 4.566087 6.818809 45 H 7.950099 6.656879 7.497101 9.292690 11.200931 46 H 5.626341 5.096706 4.213138 5.940942 9.436965 47 H 9.706049 8.494098 8.831174 10.722202 13.289968 48 H 7.927362 7.346581 6.302306 8.005909 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046212 0.000000 43 H 10.462229 7.600896 0.000000 44 H 5.546836 4.165933 9.359538 0.000000 45 H 11.636218 9.358209 2.296379 10.332153 0.000000 46 H 8.423858 7.820490 4.765307 7.320223 4.294493 47 H 13.174200 11.229245 4.716392 11.492306 2.455404 48 H 10.457905 10.006332 6.316229 8.899089 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692480581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271199340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3235 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000330 -0.000003111 -0.000002145 2 9 0.000000316 -0.000002084 -0.000000370 3 9 -0.000000350 0.000001784 0.000000282 4 8 -0.000000257 0.000001485 0.000000474 5 7 0.000000109 -0.000000810 0.000002826 6 7 -0.000000167 -0.000000435 -0.000001275 7 7 -0.000000145 0.000000352 0.000003638 8 7 0.000000238 -0.000000622 0.000005010 9 7 -0.000000434 0.000001785 -0.000000302 10 6 0.000000042 0.000000109 0.000000327 11 6 0.000000117 -0.000000297 -0.000001547 12 6 0.000000254 -0.000001221 0.000001252 13 6 -0.000000051 0.000000589 0.000000141 14 6 -0.000000203 0.000001016 -0.000002831 15 6 0.000000318 -0.000001088 -0.000001793 16 6 0.000000149 -0.000000552 0.000000015 17 6 -0.000000441 0.000002182 0.000000349 18 6 0.000000196 -0.000001257 -0.000001693 19 6 -0.000000198 -0.000000180 -0.000000245 20 6 -0.000000460 0.000002554 0.000000566 21 6 0.000000441 -0.000001547 0.000003771 22 6 0.000000508 -0.000003007 -0.000001873 23 6 0.000000009 0.000001401 0.000000353 24 6 0.000000129 -0.000000737 -0.000001326 25 6 0.000000030 0.000000537 0.000005186 26 6 0.000000227 -0.000001521 -0.000001790 27 6 -0.000000176 0.000000811 -0.000000693 28 6 0.000000016 -0.000000970 -0.000001395 29 6 -0.000000276 0.000001439 -0.000000409 30 6 -0.000000153 0.000000610 -0.000000830 31 6 0.000000083 0.000001344 -0.000000688 32 1 0.000000195 -0.000001301 -0.000001981 33 1 0.000000219 -0.000001350 0.000001468 34 1 0.000000363 -0.000002342 0.000000946 35 1 -0.000000362 0.000001964 -0.000002452 36 1 -0.000000318 0.000001565 -0.000002803 37 1 -0.000000166 0.000000645 -0.000004046 38 1 -0.000000220 0.000001703 0.000001724 39 1 -0.000000437 0.000003073 0.000000686 40 1 0.000000222 -0.000001105 -0.000000236 41 1 -0.000000592 0.000003804 0.000000793 42 1 0.000000417 -0.000002583 0.000003387 43 1 0.000000647 -0.000003934 -0.000002017 44 1 -0.000000154 0.000001469 0.000005908 45 1 0.000000401 -0.000002738 -0.000002254 46 1 -0.000000241 0.000001488 -0.000000375 47 1 0.000000251 -0.000001589 -0.000001799 48 1 -0.000000423 0.000002674 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000067 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= -2.59D-11 DEPred=-1.70D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00299 0.00355 0.00500 0.00594 Eigenvalues --- 0.00827 0.00981 0.01196 0.01491 0.01505 Eigenvalues --- 0.01740 0.01867 0.01957 0.02092 0.02105 Eigenvalues --- 0.02151 0.02165 0.02178 0.02196 0.02207 Eigenvalues --- 0.02214 0.02215 0.02224 0.02248 0.02261 Eigenvalues --- 0.02274 0.02285 0.02292 0.02332 0.02471 Eigenvalues --- 0.02515 0.02695 0.02829 0.03702 0.03926 Eigenvalues --- 0.04947 0.05218 0.05327 0.05509 0.05616 Eigenvalues --- 0.05693 0.05943 0.06512 0.06555 0.06853 Eigenvalues --- 0.07717 0.08277 0.08400 0.09299 0.12331 Eigenvalues --- 0.14411 0.15168 0.15497 0.15944 0.15968 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16036 0.16067 0.16169 0.16350 0.17106 Eigenvalues --- 0.17463 0.19456 0.20549 0.21978 0.22020 Eigenvalues --- 0.22771 0.22952 0.23300 0.23928 0.24062 Eigenvalues --- 0.24239 0.24786 0.24832 0.24991 0.25169 Eigenvalues --- 0.25572 0.25858 0.26065 0.26642 0.27193 Eigenvalues --- 0.28636 0.29014 0.29719 0.30689 0.31992 Eigenvalues --- 0.32506 0.32835 0.32956 0.34512 0.34545 Eigenvalues --- 0.34606 0.34698 0.34895 0.34932 0.35103 Eigenvalues --- 0.35477 0.35488 0.35554 0.35644 0.35655 Eigenvalues --- 0.35723 0.35759 0.36014 0.36073 0.36204 Eigenvalues --- 0.36368 0.40304 0.41705 0.42105 0.42697 Eigenvalues --- 0.43153 0.43518 0.44439 0.45962 0.46342 Eigenvalues --- 0.46718 0.46821 0.47459 0.47775 0.47818 Eigenvalues --- 0.48168 0.49094 0.49475 0.50152 0.52018 Eigenvalues --- 0.52423 0.53530 0.54967 0.56422 0.61058 Eigenvalues --- 0.64545 0.65250 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.27653299D-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: 0.49490 0.50510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 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0.00294 -0.00000 -0.00000 0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 0.00000 0.00000 0.00404 D89 -2.92707 -0.00000 -0.00001 0.00000 -0.00001 -2.92708 D90 0.21619 -0.00000 -0.00001 0.00000 -0.00001 0.21618 D91 0.22938 -0.00000 -0.00001 -0.00000 -0.00001 0.22937 D92 -2.91055 -0.00000 -0.00001 -0.00000 -0.00001 -2.91056 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02449 0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.825357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761011 -1.705501 2.595698 2 9 0 -3.549869 -0.990143 1.769164 3 9 0 -6.992495 -0.954797 -1.395916 4 8 0 -0.814892 0.233619 -1.268193 5 7 0 -2.115238 2.018412 0.699908 6 7 0 1.554685 -1.054352 0.250368 7 7 0 -1.846381 2.725130 -0.422533 8 7 0 -3.654851 3.571677 0.625239 9 7 0 8.629495 0.996560 -1.668703 10 6 0 -1.513365 -0.223567 -0.136412 11 6 0 -0.879277 -1.582862 0.286757 12 6 0 -1.363365 0.816534 1.001566 13 6 0 -2.998598 -0.432827 -0.467601 14 6 0 -0.818246 -2.562398 -0.889765 15 6 0 0.488383 -1.411219 0.896987 16 6 0 -3.943182 -0.800841 0.488941 17 6 0 -3.470795 -0.251712 -1.767521 18 6 0 2.657457 -0.985955 1.075782 19 6 0 -5.286567 -0.982337 0.210827 20 6 0 -4.810209 -0.423494 -2.099749 21 6 0 -3.199316 2.529216 1.301071 22 6 0 2.415500 -1.303163 2.383785 23 6 0 -5.696050 -0.785871 -1.098655 24 6 0 3.952200 -0.574302 0.499654 25 6 0 -2.796627 3.644122 -0.421165 26 6 0 5.150555 -0.725530 1.208329 27 6 0 3.987695 -0.017242 -0.784452 28 6 0 6.355425 -0.321189 0.656514 29 6 0 5.187300 0.388591 -1.347588 30 6 0 6.376839 0.239155 -0.626071 31 6 0 7.622649 0.657797 -1.202997 32 1 0 -1.531806 -1.999874 1.058753 33 1 0 -0.308664 1.079708 1.102056 34 1 0 -1.729331 0.428595 1.951065 35 1 0 -0.158116 -2.178119 -1.668068 36 1 0 -1.813808 -2.713992 -1.313553 37 1 0 -0.436513 -3.528266 -0.550773 38 1 0 -1.009716 1.181091 -1.368018 39 1 0 -2.757242 0.025057 -2.533752 40 1 0 -5.983813 -1.264704 0.989141 41 1 0 -5.164359 -0.280483 -3.113280 42 1 0 -3.607988 2.119656 2.213415 43 1 0 3.100212 -1.310054 3.218788 44 1 0 -2.865147 4.390459 -1.199303 45 1 0 5.151569 -1.173641 2.195722 46 1 0 3.060961 0.095250 -1.334426 47 1 0 7.278873 -0.442997 1.210967 48 1 0 5.206614 0.821619 -2.341231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752908 4.676607 0.000000 4 O 4.601447 4.266524 6.292171 0.000000 5 N 5.072904 3.500411 6.084413 2.958007 0.000000 6 N 2.560173 5.326100 8.704852 3.095124 4.807525 7 N 5.961435 4.637744 6.400924 2.826081 1.353370 8 N 7.157595 4.704231 5.976110 4.774210 2.188291 9 N 9.348759 12.810263 15.745755 9.483615 11.050058 10 C 3.851408 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371601 2.391991 3.829813 12 C 3.662635 2.938382 6.369665 2.406745 1.449420 13 C 5.013797 2.370152 4.133453 2.419435 2.855167 14 C 3.921323 4.123549 6.400150 2.821512 5.019269 15 C 1.745436 4.152768 7.837682 3.015299 4.310458 16 C 5.233189 1.352592 3.588132 3.734143 3.366612 17 C 6.249749 3.613817 3.610372 2.745668 3.616518 18 C 2.534640 6.245934 9.961518 4.363347 5.652090 19 C 6.540931 2.333366 2.343623 4.864353 4.393293 20 C 7.397923 4.108289 2.353728 4.133502 4.589538 21 C 5.940798 3.567617 5.813802 4.190030 1.340725 22 C 1.715843 6.005112 10.144845 5.112151 5.864801 23 C 7.495839 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620080 11.114149 5.148124 6.601216 25 C 7.097656 5.180862 6.301229 4.034384 2.089026 26 C 4.706722 8.722496 12.421285 6.529908 7.783280 27 C 4.968614 8.017629 11.037095 4.833403 6.602500 28 C 6.080643 9.990012 13.519648 7.444848 8.787931 29 C 6.287031 9.378335 12.253752 6.004718 7.757294 30 C 6.760104 10.285323 13.444600 7.220343 8.777206 31 C 8.191296 11.677953 14.705104 8.448448 10.014926 32 H 2.775943 2.365760 6.077558 3.304109 4.076246 33 H 3.336549 3.903169 7.419749 2.567141 2.075234 34 H 3.342413 2.315224 6.388814 3.352288 2.059572 35 H 4.387239 4.972911 6.948332 2.531351 5.200818 36 H 4.788422 3.935570 5.469950 3.112603 5.151750 37 H 3.828422 4.638660 7.093512 3.848330 5.928571 38 H 5.213342 4.583508 6.352671 0.972432 2.489900 39 H 6.456330 4.491545 4.493567 2.327630 3.852556 40 H 6.947516 2.570584 2.608060 5.835946 5.082163 41 H 8.350636 5.191191 2.597330 4.752527 5.396523 42 H 5.819460 3.141908 5.825325 4.845628 2.128205 43 H 2.452852 6.813760 11.103352 6.151745 6.680146 44 H 8.044363 6.183164 6.756139 4.635472 3.129852 45 H 4.440704 8.713819 12.665940 7.041147 8.076703 46 H 4.896769 7.383320 10.108331 3.878888 5.884734 47 H 6.781882 10.856915 14.516533 8.491943 9.724661 48 H 7.107952 9.841434 12.363961 6.144566 8.018126 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611965 10.690411 12.759254 0.000000 10 C 3.201989 2.981205 4.423794 10.330259 0.000000 11 C 2.490947 4.471821 5.864099 10.044600 1.558469 12 C 3.546764 2.429836 3.603240 10.345048 1.548969 13 C 4.651253 3.361894 4.202502 11.777026 1.536031 14 C 3.033960 5.406785 6.925925 10.125846 2.553598 15 C 1.297101 4.929670 6.486100 8.868928 2.546650 16 C 5.508878 4.202360 4.384133 12.882480 2.574552 17 C 5.474629 3.648192 4.514142 12.164908 2.548105 18 C 1.379164 6.025086 7.798733 6.864969 4.409809 19 C 6.841746 5.097189 4.855232 14.181166 3.864371 20 C 6.814170 4.638013 4.972102 13.521391 3.842375 21 C 6.045367 2.199915 1.323248 12.291841 3.533639 22 C 2.313953 6.501247 7.981586 7.766925 4.790919 23 C 7.380048 5.253972 5.111412 14.447258 4.328620 24 C 2.457777 6.735000 8.664417 5.389478 5.513619 25 C 6.438985 1.321936 1.355270 11.795008 4.084956 26 C 3.735785 7.970187 9.815353 4.831763 6.816754 27 C 2.840068 6.456628 8.560145 4.832805 5.542941 28 C 4.873354 8.815556 10.740624 3.509202 7.909243 29 C 4.222728 7.469124 9.602485 3.510193 6.836710 30 C 5.068972 8.593186 10.644543 2.595227 7.918914 31 C 6.470232 9.723452 11.790468 1.159907 9.240192 32 H 3.327751 4.961737 5.978080 10.939364 2.141034 33 H 2.958319 2.719626 4.199313 9.358136 2.164171 34 H 3.984503 3.304806 3.917194 10.987748 2.197616 35 H 2.806588 5.333240 7.109611 9.343484 2.828948 36 H 4.067800 5.511717 6.830665 11.088593 2.770946 37 H 3.275202 6.411641 7.883520 10.193936 3.500334 38 H 3.767298 1.994495 4.084693 9.645665 1.934833 39 H 5.244918 3.546450 4.833574 11.460800 2.712247 40 H 7.577532 5.918610 5.380248 15.024188 4.726070 41 H 7.553712 5.223295 5.576224 13.927960 4.711129 42 H 6.370327 3.227705 2.152409 12.887520 3.924261 43 H 3.356420 7.349198 8.728612 7.731818 5.807144 44 H 7.161175 2.101088 2.150113 11.994402 4.924052 45 H 4.090991 8.427751 10.126080 5.633784 7.124804 46 H 2.470227 5.641792 7.812039 5.650901 4.739339 47 H 5.836338 9.796715 11.662205 3.491276 8.897586 48 H 4.855125 7.553112 9.741064 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898758 3.870192 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843064 4.491975 17 C 3.564826 3.640090 1.394835 3.625705 4.911125 18 C 3.672512 4.406982 5.888883 4.292908 2.217589 19 C 4.448664 4.387792 2.448884 4.865572 5.831364 20 C 4.742550 4.799642 2.438428 4.687722 6.166937 21 C 4.829141 2.528576 3.455747 6.032726 5.411972 22 C 3.915522 4.547908 6.180643 4.770631 2.436396 23 C 5.075024 5.074524 2.792690 5.195445 6.528466 24 C 4.940211 5.517388 7.019201 5.351651 3.585572 25 C 5.612375 3.474717 4.082213 6.531038 6.171328 26 C 6.159804 6.697154 8.324849 6.588070 4.722600 27 C 5.223607 5.702534 7.005812 5.439300 4.124997 28 C 7.353193 7.809814 9.421987 7.673041 5.972283 29 C 6.584911 6.972293 8.273936 6.707050 5.509741 30 C 7.536857 7.930532 9.400824 7.725768 6.302171 31 C 8.917547 9.253850 10.702390 9.039717 7.719359 32 H 1.093467 2.822020 2.633794 2.149959 2.110414 33 H 2.842462 1.091674 3.462273 4.182339 2.623367 34 H 2.745628 1.089025 2.864093 4.224503 3.068266 35 H 2.166967 4.188977 3.543374 1.090504 2.754197 36 H 2.171127 4.245856 2.706118 1.092575 3.447286 37 H 2.163814 4.705965 4.019072 1.092491 2.726413 38 H 3.224086 2.423407 2.714983 3.778769 3.754280 39 H 3.750657 3.881727 2.129997 3.627302 4.936288 40 H 5.162447 5.067568 3.424270 5.647776 6.474510 41 H 5.623022 5.708149 3.422477 5.388864 7.022414 42 H 4.986634 2.864443 3.751583 6.271683 5.565997 43 H 4.950511 5.418669 7.180144 5.814025 3.496090 44 H 6.467814 4.457814 4.880296 7.254504 7.021400 45 H 6.338983 6.916008 8.606237 6.862038 4.846489 46 H 4.579275 5.054875 6.143981 4.723247 3.723816 47 H 8.289081 8.736049 10.413650 8.629501 6.866352 48 H 7.051661 7.371495 8.509385 7.060968 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795511 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507445 4.150123 6.834396 4.228032 4.783206 22 C 6.653992 7.279242 1.367493 8.009153 8.549080 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898638 7.768204 1.475717 9.252282 9.141085 25 C 4.679804 4.176685 7.309275 5.291818 4.839179 26 C 9.122459 9.132791 2.510164 10.487825 10.500068 27 C 8.070587 7.526652 2.483628 9.377310 8.904952 28 C 10.311132 10.121036 3.780564 11.669264 11.501253 29 C 9.388998 8.691890 3.763270 10.677546 10.058599 30 C 10.432051 9.925712 4.269777 11.757019 11.303136 31 C 11.779589 11.144972 5.705075 13.089568 12.511966 32 H 2.752654 3.847542 4.310249 3.981532 4.817576 33 H 4.137886 4.472832 3.614627 5.461304 5.724953 34 H 2.924116 4.162138 4.691587 4.203937 5.160132 35 H 4.569060 3.833377 4.108214 5.591168 4.990694 36 H 3.382804 3.002418 5.356047 4.169223 3.852649 37 H 4.562520 4.628515 4.322230 5.530354 5.582845 38 H 3.997696 2.875663 4.910846 5.046249 4.189734 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646199 1.082430 3.409725 41 H 3.839015 2.163343 8.900941 3.399592 1.083106 42 H 3.408147 4.635737 7.084831 4.055903 5.149401 43 H 7.571048 8.316339 2.212137 8.915901 9.573275 44 H 5.564343 4.715870 8.036230 6.059594 5.269555 45 H 9.261025 9.534276 2.740453 10.626904 10.874319 46 H 7.292850 6.555287 2.672250 8.557466 7.925284 47 H 11.250951 11.156315 4.655165 12.616714 12.534239 48 H 9.713960 8.762341 4.630497 10.948704 10.096800 21 22 23 24 25 21 C 0.000000 22 C 6.883717 0.000000 23 C 4.793973 8.842637 0.000000 24 C 7.836980 2.538235 9.782028 0.000000 25 C 2.090758 7.714250 5.337647 8.011845 0.000000 26 C 8.962272 3.032471 11.089394 1.400410 9.214489 27 C 7.904871 3.763392 9.719282 1.400180 7.717810 28 C 9.991663 4.412566 12.187477 2.421603 10.032205 29 C 9.051684 4.946519 10.949367 2.421763 8.671784 30 C 10.032995 5.208664 12.125538 2.794252 9.787148 31 C 11.264434 6.620027 13.397119 4.229572 10.866955 32 H 4.832387 4.221651 4.844497 5.693783 5.970312 33 H 3.239838 3.839528 6.111256 4.610162 3.884119 34 H 2.644987 4.512855 5.148843 5.949134 4.135965 35 H 6.342215 4.879197 5.738580 4.915887 6.512680 36 H 6.020558 5.792046 4.340004 6.411929 6.495221 37 H 6.910535 4.657971 5.956814 5.393524 7.551826 38 H 3.706188 5.655056 5.089520 5.584819 3.186865 39 H 4.601316 7.259725 3.369525 7.387651 4.190728 40 H 4.716414 8.514398 2.161245 9.971991 6.020273 41 H 5.589481 9.419017 2.144021 9.810773 5.315652 42 H 1.080335 6.930161 4.875644 8.206754 3.150129 43 H 7.622446 1.079864 9.812712 2.942942 8.518558 44 H 3.134926 8.552256 5.900723 8.602994 1.080376 45 H 9.178716 2.745581 11.343462 2.162023 9.655711 46 H 7.215337 4.024583 8.804385 2.146265 6.909405 47 H 10.891952 5.076198 13.183344 3.404404 10.994731 48 H 9.318900 5.884793 11.090361 3.404816 8.700865 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804430 6.147612 8.073920 7.526063 8.390384 33 H 5.750935 4.818809 6.824302 6.056733 6.956213 34 H 7.015447 6.353442 8.222002 7.663061 8.508085 35 H 6.210126 4.757932 7.160872 5.938365 7.045184 36 H 7.669173 6.419489 8.737450 7.657851 8.733865 37 H 6.493465 5.652921 7.607450 6.899561 7.785942 38 H 6.944185 5.172105 7.784656 6.247518 7.483243 39 H 8.780650 6.968215 9.661179 8.040827 9.333624 40 H 11.149569 10.204547 12.379727 11.532018 12.556123 41 H 11.192490 9.447372 12.120991 10.522460 11.817593 42 H 9.263765 8.440850 10.375512 9.645435 10.549679 43 H 2.930447 4.299410 4.259051 5.300294 5.283869 44 H 9.809256 8.158515 10.519630 8.993266 10.147720 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270248 3.313876 0.000000 34 H 9.872192 2.594744 1.778499 0.000000 35 H 8.294517 3.058488 4.278983 4.728827 0.000000 36 H 10.021371 2.493457 4.742655 4.532187 1.775994 37 H 9.104867 2.475121 4.897102 4.856678 1.774472 38 H 8.649785 4.034890 2.569635 3.478564 3.478440 39 H 10.483959 4.302108 4.508539 4.618769 3.515516 40 H 13.915361 4.512836 6.141362 4.679014 6.467908 41 H 12.962913 5.792894 6.572439 6.160341 5.545461 42 H 11.829459 4.755450 3.633476 2.541233 6.740801 43 H 6.623976 5.157246 4.670326 5.287202 5.937306 44 H 11.132234 6.907458 4.774194 5.187606 7.119970 45 H 4.583851 6.829557 6.007315 7.069215 6.643087 46 H 4.598122 5.586622 4.273169 5.818287 3.954994 47 H 2.675286 8.948469 7.739587 9.080483 8.161391 48 H 2.675750 8.057730 6.507006 8.166126 6.183195 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813989 0.000000 39 H 3.143460 4.684452 2.397748 0.000000 40 H 4.979134 6.186080 6.023267 4.948233 0.000000 41 H 4.515216 6.282282 4.737425 2.494678 4.297680 42 H 6.246818 7.042585 4.523117 5.258013 4.312457 43 H 6.830867 5.624809 6.643501 8.317693 9.353763 44 H 7.182728 8.308132 3.710948 4.566085 6.818814 45 H 7.950104 6.656887 7.497095 9.292690 11.200931 46 H 5.626334 5.096695 4.213145 5.940942 9.436968 47 H 9.706053 8.494104 8.831169 10.722202 13.289968 48 H 7.927357 7.346572 6.302311 8.005909 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046209 0.000000 43 H 10.462229 7.600896 0.000000 44 H 5.546835 4.165933 9.359534 0.000000 45 H 11.636220 9.358202 2.296375 10.332141 0.000000 46 H 8.423858 7.820503 4.765309 7.320234 4.294493 47 H 13.174201 11.229240 4.716391 11.492295 2.455403 48 H 10.457905 10.006343 6.316231 8.899098 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691176333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269895203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1452 420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3340 2794. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000003163 -0.000002157 2 9 0.000000336 -0.000002063 -0.000000376 3 9 -0.000000277 0.000001768 0.000000311 4 8 -0.000000215 0.000001460 0.000000542 5 7 0.000000293 -0.000000790 0.000002779 6 7 -0.000000238 -0.000000408 -0.000001289 7 7 -0.000000163 0.000000392 0.000003739 8 7 0.000000177 -0.000000588 0.000005048 9 7 -0.000000366 0.000001795 -0.000000311 10 6 0.000000024 0.000000126 0.000000285 11 6 0.000000134 -0.000000305 -0.000001531 12 6 0.000000227 -0.000001213 0.000001330 13 6 0.000000009 0.000000619 0.000000147 14 6 -0.000000194 0.000001042 -0.000002805 15 6 0.000000340 -0.000001069 -0.000001814 16 6 0.000000027 -0.000000572 0.000000010 17 6 -0.000000435 0.000002146 0.000000349 18 6 0.000000164 -0.000001334 -0.000001789 19 6 -0.000000090 -0.000000163 -0.000000173 20 6 -0.000000479 0.000002535 0.000000585 21 6 0.000000358 -0.000001536 0.000003777 22 6 0.000000492 -0.000002967 -0.000001804 23 6 -0.000000087 0.000001420 0.000000272 24 6 0.000000150 -0.000000704 -0.000001311 25 6 0.000000036 0.000000462 0.000005066 26 6 0.000000259 -0.000001611 -0.000001772 27 6 -0.000000170 0.000000882 -0.000000685 28 6 0.000000092 -0.000001000 -0.000001471 29 6 -0.000000274 0.000001534 -0.000000403 30 6 -0.000000144 0.000000598 -0.000000807 31 6 -0.000000061 0.000001309 -0.000000646 32 1 0.000000167 -0.000001267 -0.000002010 33 1 0.000000195 -0.000001352 0.000001453 34 1 0.000000391 -0.000002329 0.000000940 35 1 -0.000000360 0.000001960 -0.000002464 36 1 -0.000000312 0.000001567 -0.000002804 37 1 -0.000000171 0.000000647 -0.000004040 38 1 -0.000000254 0.000001692 0.000001708 39 1 -0.000000461 0.000003043 0.000000663 40 1 0.000000196 -0.000001089 -0.000000249 41 1 -0.000000576 0.000003781 0.000000779 42 1 0.000000454 -0.000002604 0.000003397 43 1 0.000000650 -0.000003937 -0.000001997 44 1 -0.000000158 0.000001465 0.000005902 45 1 0.000000409 -0.000002796 -0.000002299 46 1 -0.000000259 0.000001543 -0.000000347 47 1 0.000000245 -0.000001653 -0.000001832 48 1 -0.000000434 0.000002724 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001629 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 0.000000079 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= 1.41D-11 DEPred=-7.83D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00309 0.00394 0.00543 0.00626 Eigenvalues --- 0.00835 0.00994 0.01197 0.01506 0.01517 Eigenvalues --- 0.01750 0.01884 0.01962 0.02098 0.02107 Eigenvalues --- 0.02151 0.02166 0.02191 0.02195 0.02209 Eigenvalues --- 0.02213 0.02218 0.02226 0.02249 0.02259 Eigenvalues --- 0.02275 0.02286 0.02296 0.02338 0.02479 Eigenvalues --- 0.02517 0.02728 0.02804 0.03834 0.03957 Eigenvalues --- 0.04945 0.05184 0.05406 0.05612 0.05629 Eigenvalues --- 0.05703 0.06004 0.06544 0.06571 0.06909 Eigenvalues --- 0.07676 0.08281 0.08473 0.09310 0.12369 Eigenvalues --- 0.14570 0.15346 0.15479 0.15916 0.15979 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16036 0.16085 0.16174 0.16359 0.17089 Eigenvalues --- 0.17449 0.19552 0.21116 0.21996 0.22262 Eigenvalues --- 0.22784 0.23192 0.23341 0.23993 0.24038 Eigenvalues --- 0.24279 0.24826 0.24854 0.25011 0.25172 Eigenvalues --- 0.25430 0.25858 0.26137 0.26673 0.27525 Eigenvalues --- 0.28612 0.29207 0.29801 0.30672 0.31989 Eigenvalues --- 0.32548 0.32892 0.33665 0.34516 0.34544 Eigenvalues --- 0.34615 0.34693 0.34878 0.35012 0.35180 Eigenvalues --- 0.35485 0.35489 0.35550 0.35637 0.35668 Eigenvalues --- 0.35745 0.35752 0.36013 0.36091 0.36298 Eigenvalues --- 0.36344 0.40418 0.41837 0.42112 0.42712 Eigenvalues --- 0.43246 0.43522 0.44637 0.45940 0.46558 Eigenvalues --- 0.46806 0.46948 0.47452 0.47764 0.47859 Eigenvalues --- 0.48176 0.49407 0.49657 0.50165 0.51882 Eigenvalues --- 0.52435 0.53548 0.55006 0.56433 0.61206 Eigenvalues --- 0.64577 0.65693 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.48483315D-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: 0.49159 0.50841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 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1.92783 A55 2.14135 0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25093 0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 -0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07426 -0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 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0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.567324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705522 2.595691 2 9 0 -3.549863 -0.990123 1.769171 3 9 0 -6.992503 -0.954788 -1.395894 4 8 0 -0.814895 0.233602 -1.268208 5 7 0 -2.115221 2.018410 0.699893 6 7 0 1.554681 -1.054359 0.250365 7 7 0 -1.846381 2.725116 -0.422560 8 7 0 -3.654818 3.571693 0.625243 9 7 0 8.629486 0.996598 -1.668680 10 6 0 -1.513364 -0.223576 -0.136421 11 6 0 -0.879280 -1.582872 0.286750 12 6 0 -1.363352 0.816531 1.001551 13 6 0 -2.998599 -0.432830 -0.467602 14 6 0 -0.818251 -2.562410 -0.889770 15 6 0 0.488380 -1.411232 0.896981 16 6 0 -3.943182 -0.800830 0.488947 17 6 0 -3.470802 -0.251726 -1.767521 18 6 0 2.657453 -0.985964 1.075780 19 6 0 -5.286569 -0.982322 0.210841 20 6 0 -4.810218 -0.423504 -2.099743 21 6 0 -3.199280 2.529233 1.301075 22 6 0 2.415495 -1.303180 2.383782 23 6 0 -5.696056 -0.785866 -1.098642 24 6 0 3.952194 -0.574302 0.499656 25 6 0 -2.796616 3.644118 -0.421179 26 6 0 5.150550 -0.725542 1.208328 27 6 0 3.987688 -0.017222 -0.784441 28 6 0 6.355419 -0.321191 0.656518 29 6 0 5.187291 0.388620 -1.347571 30 6 0 6.376832 0.239174 -0.626058 31 6 0 7.622640 0.657826 -1.202978 32 1 0 -1.531811 -1.999880 1.058747 33 1 0 -0.308649 1.079699 1.102031 34 1 0 -1.729312 0.428597 1.951054 35 1 0 -0.158117 -2.178135 -1.668072 36 1 0 -1.813812 -2.714000 -1.313560 37 1 0 -0.436522 -3.528278 -0.550775 38 1 0 -1.009723 1.181072 -1.368042 39 1 0 -2.757251 0.025033 -2.533758 40 1 0 -5.983813 -1.264679 0.989160 41 1 0 -5.164371 -0.280500 -3.113274 42 1 0 -3.607937 2.119685 2.213431 43 1 0 3.100206 -1.310073 3.218785 44 1 0 -2.865144 4.390449 -1.199323 45 1 0 5.151565 -1.173669 2.195713 46 1 0 3.060952 0.095278 -1.334411 47 1 0 7.278869 -0.443008 1.210968 48 1 0 5.206604 0.821665 -2.341207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601454 4.266524 6.292171 0.000000 5 N 5.072909 3.500404 6.084415 2.958008 0.000000 6 N 2.560173 5.326094 8.704852 3.095125 4.807512 7 N 5.961448 4.637730 6.400910 2.826079 1.353369 8 N 7.157595 4.704227 5.976133 4.774220 2.188291 9 N 9.348759 12.810248 15.745757 9.483611 11.050022 10 C 3.851411 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111421 6.371600 2.391991 3.829813 12 C 3.662640 2.938379 6.369667 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855167 14 C 3.921319 4.123561 6.400156 2.821508 5.019270 15 C 1.745436 4.152765 7.837680 3.015302 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366608 17 C 6.249748 3.613817 3.610372 2.745669 3.616524 18 C 2.534640 6.245925 9.961516 4.363349 5.652077 19 C 6.540924 2.333366 2.343623 4.864353 4.393291 20 C 7.397919 4.108290 2.353728 4.133502 4.589543 21 C 5.940796 3.567617 5.813827 4.190039 1.340725 22 C 1.715843 6.005103 10.144839 5.112157 5.864797 23 C 7.495833 3.587787 1.340772 4.989369 4.890917 24 C 3.982047 7.620068 11.114148 5.148125 6.601195 25 C 7.097664 5.180850 6.301228 4.034389 2.089026 26 C 4.706722 8.722485 12.421283 6.529910 7.783265 27 C 4.968614 8.017615 11.037096 4.833399 6.602465 28 C 6.080643 9.989999 13.519648 7.444848 8.787910 29 C 6.287030 9.378320 12.253753 6.004712 7.757256 30 C 6.760103 10.285308 13.444601 7.220341 8.777174 31 C 8.191295 11.677938 14.705106 8.448445 10.014892 32 H 2.775942 2.365766 6.077552 3.304108 4.076248 33 H 3.336561 3.903167 7.419750 2.567138 2.075235 34 H 3.342411 2.315223 6.388818 3.352288 2.059572 35 H 4.387235 4.972922 6.948344 2.531348 5.200818 36 H 4.788419 3.935588 5.469959 3.112596 5.151752 37 H 3.828415 4.638672 7.093516 3.848327 5.928571 38 H 5.213356 4.583504 6.352663 0.972432 2.489903 39 H 6.456330 4.491545 4.493567 2.327631 3.852565 40 H 6.947508 2.570585 2.608059 5.835946 5.082160 41 H 8.350632 5.191191 2.597330 4.752527 5.396531 42 H 5.819450 3.141918 5.825368 4.845638 2.128205 43 H 2.452852 6.813749 11.103345 6.151752 6.680142 44 H 8.044374 6.183151 6.756130 4.635477 3.129852 45 H 4.440705 8.713810 12.665937 7.041151 8.076697 46 H 4.896767 7.383305 10.108332 3.878879 5.884692 47 H 6.781882 10.856904 14.516532 8.491945 9.724644 48 H 7.107952 9.841418 12.363965 6.144558 8.018081 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690388 12.759206 0.000000 10 C 3.201985 2.981200 4.423802 10.330250 0.000000 11 C 2.490947 4.471819 5.864105 10.044601 1.558469 12 C 3.546748 2.429837 3.603241 10.345017 1.548969 13 C 4.651251 3.361883 4.202516 11.777021 1.536031 14 C 3.033963 5.406779 6.925936 10.125857 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508874 4.202346 4.384140 12.882472 2.574553 17 C 5.474629 3.648184 4.514168 12.164911 2.548105 18 C 1.379164 6.025085 7.798717 6.864969 4.409805 19 C 6.841743 5.097174 4.855244 14.181161 3.864371 20 C 6.814171 4.638003 4.972131 13.521396 3.842375 21 C 6.045351 2.199915 1.323248 12.291791 3.533647 22 C 2.313953 6.501255 7.981576 7.766924 4.790919 23 C 7.380047 5.253958 5.111434 14.447259 4.328620 24 C 2.457777 6.734992 8.664392 5.389478 5.513613 25 C 6.438979 1.321936 1.355270 11.794975 4.084958 26 C 3.735785 7.970187 9.815331 4.831763 6.816750 27 C 2.840070 6.456604 8.560106 4.832805 5.542931 28 C 4.873354 8.815550 10.740595 3.509202 7.909237 29 C 4.222729 7.469097 9.602440 3.510193 6.836699 30 C 5.068972 8.593168 10.644503 2.595228 7.918906 31 C 6.470233 9.723431 11.790423 1.159907 9.240183 32 H 3.327751 4.961735 5.978086 10.939365 2.141034 33 H 2.958300 2.719632 4.199311 9.358098 2.164170 34 H 3.984484 3.304807 3.917193 10.987712 2.197616 35 H 2.806591 5.333235 7.109623 9.343496 2.828949 36 H 4.067802 5.511708 6.830681 11.088604 2.770945 37 H 3.275209 6.411636 7.883530 10.193955 3.500334 38 H 3.767301 1.994493 4.084701 9.645661 1.934833 39 H 5.244920 3.546447 4.833603 11.460806 2.712247 40 H 7.577529 5.918594 5.380255 15.024180 4.726070 41 H 7.553713 5.223287 5.576258 13.927970 4.711129 42 H 6.370307 3.227705 2.152409 12.887461 3.924273 43 H 3.356420 7.349209 8.728600 7.731816 5.807144 44 H 7.161172 2.101088 2.150113 11.994376 4.924052 45 H 4.090989 8.427760 10.126067 5.633784 7.124803 46 H 2.470229 5.641758 7.811996 5.650902 4.739327 47 H 5.836337 9.796714 11.662179 3.491276 8.897582 48 H 4.855126 7.553074 9.741011 3.492709 7.149237 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507426 2.898753 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491973 17 C 3.564824 3.640093 1.394835 3.625705 4.911125 18 C 3.672512 4.406968 5.888880 4.292911 2.217589 19 C 4.448665 4.387793 2.448884 4.865582 5.831362 20 C 4.742547 4.799645 2.438428 4.687724 6.166936 21 C 4.829147 2.528576 3.455765 6.032738 5.411967 22 C 3.915522 4.547903 6.180641 4.770631 2.436396 23 C 5.075023 5.074526 2.792690 5.195452 6.528464 24 C 4.940211 5.517367 7.019197 5.351656 3.585572 25 C 5.612377 3.474718 4.082213 6.531041 6.171330 26 C 6.159803 6.697138 8.324846 6.588071 4.722599 27 C 5.223608 5.702502 7.005806 5.439313 4.124997 28 C 7.353192 7.809794 9.421983 7.673044 5.972283 29 C 6.584913 6.972260 8.273931 6.707063 5.509742 30 C 7.536858 7.930504 9.400819 7.725777 6.302171 31 C 8.917548 9.253820 10.702385 9.039727 7.719359 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623364 34 H 2.745628 1.089025 2.864096 4.224505 3.068257 35 H 2.166967 4.188973 3.543382 1.090504 2.754197 36 H 2.171127 4.245857 2.706123 1.092575 3.447286 37 H 2.163814 4.705964 4.019074 1.092491 2.726413 38 H 3.224087 2.423409 2.714977 3.778764 3.754288 39 H 3.750653 3.881731 2.129998 3.627296 4.936289 40 H 5.162449 5.067568 3.424270 5.647788 6.474507 41 H 5.623019 5.708153 3.422477 5.388863 7.022413 42 H 4.986642 2.864442 3.751609 6.271700 5.565988 43 H 4.950511 5.418664 7.180142 5.814024 3.496090 44 H 6.467815 4.457815 4.880292 7.254505 7.021404 45 H 6.338981 6.916001 8.606235 6.862034 4.846488 46 H 4.579277 5.054838 6.143974 4.723264 3.723817 47 H 8.289080 8.736032 10.413647 8.629502 6.866352 48 H 7.051662 7.371457 8.509378 7.060985 6.142747 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507458 4.150149 6.834375 4.228049 4.783235 22 C 6.653986 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898632 7.768205 1.475717 9.252277 9.141087 25 C 4.679798 4.176693 7.309269 5.291811 4.839185 26 C 9.122452 9.132792 2.510164 10.487820 10.500069 27 C 8.070579 7.526653 2.483628 9.377304 8.904955 28 C 10.311126 10.121038 3.780563 11.669259 11.501256 29 C 9.388990 8.691891 3.763269 10.677541 10.058603 30 C 10.432043 9.925714 4.269777 11.757013 11.303139 31 C 11.779581 11.144974 5.705074 13.089563 12.511971 32 H 2.752654 3.847534 4.310249 3.981529 4.817569 33 H 4.137885 4.472833 3.614611 5.461304 5.724954 34 H 2.924118 4.162142 4.691566 4.203940 5.160137 35 H 4.569071 3.833382 4.108215 5.591180 4.990702 36 H 3.382819 3.002414 5.356049 4.169238 3.852649 37 H 4.562528 4.628512 4.322236 5.530363 5.582844 38 H 3.997690 2.875657 4.910854 5.046242 4.189727 39 H 3.350408 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409724 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408173 4.635772 7.084802 4.055937 5.149443 43 H 7.571041 8.316339 2.212137 8.915893 9.573273 44 H 5.564333 4.715873 8.036229 6.059582 5.269555 45 H 9.261020 9.534276 2.740453 10.626899 10.874319 46 H 7.292841 6.555288 2.672249 8.557460 7.925287 47 H 11.250945 11.156317 4.655165 12.616708 12.534241 48 H 9.713951 8.762343 4.630497 10.948698 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836950 2.538235 9.782027 0.000000 25 C 2.090758 7.714252 5.337647 8.011832 0.000000 26 C 8.962245 3.032471 11.089392 1.400410 9.214482 27 C 7.904829 3.763391 9.719281 1.400180 7.717782 28 C 9.991629 4.412566 12.187476 2.421603 10.032191 29 C 9.051637 4.946517 10.949367 2.421763 8.671750 30 C 10.032952 5.208663 12.125538 2.794252 9.787123 31 C 11.264387 6.620026 13.397119 4.229572 10.866925 32 H 4.832395 4.221651 4.844491 5.693783 5.970313 33 H 3.239833 3.839526 6.111257 4.610136 3.884121 34 H 2.644985 4.512841 5.148847 5.949107 4.135965 35 H 6.342225 4.879196 5.738591 4.915891 6.512684 36 H 6.020576 5.792045 4.340013 6.411933 6.495223 37 H 6.910545 4.657971 5.956818 5.393534 7.551829 38 H 3.706195 5.655069 5.089513 5.584823 3.186869 39 H 4.601343 7.259728 3.369524 7.387655 4.190742 40 H 4.716426 8.514389 2.161245 9.971984 6.020263 41 H 5.589513 9.419016 2.144021 9.810777 5.315662 42 H 1.080335 6.930135 4.875685 8.206715 3.150129 43 H 7.622428 1.079864 9.812706 2.942941 8.518560 44 H 3.134926 8.552263 5.900715 8.602987 1.080376 45 H 9.178697 2.745582 11.343459 2.162023 9.655713 46 H 7.215291 4.024582 8.804385 2.146265 6.909368 47 H 10.891921 5.076198 13.183343 3.404404 10.994722 48 H 9.318846 5.884792 11.090362 3.404816 8.700821 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804430 6.147613 8.073920 7.526064 8.390385 33 H 5.750917 4.818767 6.824278 6.056690 6.956178 34 H 7.015425 6.353407 8.221976 7.663024 8.508052 35 H 6.210125 4.757946 7.160874 5.938379 7.045192 36 H 7.669174 6.419500 8.737453 7.657862 8.733873 37 H 6.493470 5.652941 7.607459 6.899583 7.785958 38 H 6.944193 5.172099 7.784661 6.247510 7.483241 39 H 8.780654 6.968220 9.661184 8.040832 9.333629 40 H 11.149562 10.204539 12.379720 11.532011 12.556115 41 H 11.192493 9.447378 12.120996 10.522468 11.817600 42 H 9.263728 8.440801 10.375467 9.645381 10.549627 43 H 2.930448 4.299408 4.259050 5.300292 5.283867 44 H 9.809256 8.158492 10.519624 8.993238 10.147701 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270211 3.313881 0.000000 34 H 9.872157 2.594749 1.778499 0.000000 35 H 8.294527 3.058488 4.278974 4.728825 0.000000 36 H 10.021381 2.493457 4.742652 4.532192 1.775994 37 H 9.104885 2.475120 4.897099 4.856678 1.774472 38 H 8.649782 4.034890 2.569638 3.478566 3.478436 39 H 10.483966 4.302100 4.508541 4.618773 3.515516 40 H 13.915353 4.512835 6.141363 4.679017 6.467922 41 H 12.962922 5.792885 6.572441 6.160346 5.545467 42 H 11.829402 4.755462 3.633468 2.541230 6.740815 43 H 6.623974 5.157246 4.670326 5.287189 5.937304 44 H 11.132210 6.907457 4.774197 5.187606 7.119973 45 H 4.583851 6.829556 6.007308 7.069201 6.643081 46 H 4.598123 5.586624 4.273119 5.818248 3.955015 47 H 2.675285 8.948469 7.739569 9.080460 8.161391 48 H 2.675750 8.057732 6.506956 8.166085 6.183215 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143448 4.684445 2.397744 0.000000 40 H 4.979152 6.186091 6.023260 4.948233 0.000000 41 H 4.515212 6.282278 4.737418 2.494678 4.297680 42 H 6.246845 7.042600 4.523125 5.258046 4.312487 43 H 6.830867 5.624808 6.643516 8.317696 9.353753 44 H 7.182726 8.308132 3.710951 4.566095 6.818799 45 H 7.950100 6.656884 7.497108 9.292694 11.200924 46 H 5.626349 5.096721 4.213131 5.940947 9.436961 47 H 9.706054 8.494109 8.831176 10.722207 13.289961 48 H 7.927372 7.346600 6.302297 8.005915 11.860422 41 42 43 44 45 41 H 0.000000 42 H 6.046252 0.000000 43 H 10.462229 7.600866 0.000000 44 H 5.546839 4.165933 9.359542 0.000000 45 H 11.636221 9.358172 2.296379 10.332149 0.000000 46 H 8.423865 7.820453 4.765307 7.320202 4.294493 47 H 13.174206 11.229197 4.716392 11.492293 2.455404 48 H 10.457915 10.006284 6.316228 8.899058 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694512872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273231980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000003133 -0.000001985 2 9 0.000000312 -0.000002121 -0.000000429 3 9 -0.000000413 0.000001756 0.000000244 4 8 -0.000000323 0.000001600 0.000000413 5 7 -0.000000149 -0.000000767 0.000003146 6 7 0.000000295 -0.000000337 -0.000001528 7 7 0.000000296 0.000000705 0.000003775 8 7 0.000000214 -0.000000930 0.000005038 9 7 -0.000000385 0.000001736 -0.000000350 10 6 -0.000000089 0.000000205 0.000000085 11 6 -0.000000040 -0.000000406 -0.000001659 12 6 0.000000195 -0.000001158 0.000001242 13 6 -0.000000236 0.000000513 0.000000253 14 6 -0.000000258 0.000001041 -0.000002810 15 6 0.000000008 -0.000001116 -0.000001607 16 6 0.000000314 -0.000000465 -0.000000235 17 6 -0.000000296 0.000002199 0.000000528 18 6 0.000000308 -0.000001351 -0.000001322 19 6 -0.000000046 -0.000000226 -0.000000072 20 6 -0.000000292 0.000002619 0.000000437 21 6 0.000000305 -0.000001695 0.000003729 22 6 0.000000441 -0.000002883 -0.000002082 23 6 -0.000000165 0.000001349 0.000000439 24 6 0.000000034 -0.000000733 -0.000001348 25 6 -0.000000043 0.000000603 0.000004957 26 6 0.000000105 -0.000001491 -0.000001778 27 6 -0.000000161 0.000000750 -0.000000581 28 6 0.000000086 -0.000000961 -0.000001350 29 6 -0.000000347 0.000001431 -0.000000505 30 6 -0.000000224 0.000000539 -0.000000797 31 6 0.000000134 0.000001421 -0.000000690 32 1 0.000000183 -0.000001307 -0.000001952 33 1 0.000000291 -0.000001314 0.000001479 34 1 0.000000355 -0.000002348 0.000000962 35 1 -0.000000359 0.000001979 -0.000002457 36 1 -0.000000302 0.000001584 -0.000002786 37 1 -0.000000158 0.000000619 -0.000004023 38 1 -0.000000134 0.000001587 0.000001754 39 1 -0.000000468 0.000003089 0.000000707 40 1 0.000000195 -0.000001134 -0.000000240 41 1 -0.000000627 0.000003818 0.000000757 42 1 0.000000428 -0.000002619 0.000003261 43 1 0.000000542 -0.000003951 -0.000002135 44 1 -0.000000116 0.000001464 0.000005925 45 1 0.000000412 -0.000002701 -0.000002266 46 1 -0.000000221 0.000001486 -0.000000390 47 1 0.000000260 -0.000001578 -0.000001804 48 1 -0.000000398 0.000002635 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000123 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= 1.00D-11 DEPred=-2.57D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00214 0.00294 0.00534 0.00708 Eigenvalues --- 0.00878 0.00981 0.01233 0.01484 0.01507 Eigenvalues --- 0.01746 0.01861 0.01971 0.02078 0.02105 Eigenvalues --- 0.02153 0.02166 0.02174 0.02195 0.02206 Eigenvalues --- 0.02211 0.02215 0.02221 0.02249 0.02261 Eigenvalues --- 0.02274 0.02285 0.02311 0.02337 0.02474 Eigenvalues --- 0.02515 0.02672 0.02790 0.03686 0.03908 Eigenvalues --- 0.04945 0.05257 0.05348 0.05519 0.05617 Eigenvalues --- 0.05687 0.05943 0.06501 0.06579 0.07039 Eigenvalues --- 0.07729 0.08252 0.08419 0.09309 0.12419 Eigenvalues --- 0.14222 0.15065 0.15380 0.15920 0.15969 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16032 0.16066 0.16169 0.16342 0.17084 Eigenvalues --- 0.17346 0.19498 0.20436 0.21868 0.22005 Eigenvalues --- 0.22753 0.22852 0.23275 0.23852 0.24012 Eigenvalues --- 0.24203 0.24739 0.24851 0.24974 0.25149 Eigenvalues --- 0.25560 0.25852 0.26132 0.26602 0.27216 Eigenvalues --- 0.28613 0.28991 0.29737 0.30650 0.31988 Eigenvalues --- 0.32543 0.32812 0.32973 0.34512 0.34547 Eigenvalues --- 0.34601 0.34696 0.34892 0.35006 0.35078 Eigenvalues --- 0.35483 0.35487 0.35549 0.35640 0.35655 Eigenvalues --- 0.35713 0.35734 0.36006 0.36058 0.36171 Eigenvalues --- 0.36422 0.40387 0.41693 0.42138 0.42686 Eigenvalues --- 0.43043 0.43532 0.44184 0.45895 0.46250 Eigenvalues --- 0.46708 0.46888 0.47412 0.47794 0.47877 Eigenvalues --- 0.48169 0.48957 0.49409 0.50189 0.52038 Eigenvalues --- 0.52433 0.53505 0.54971 0.56428 0.61119 Eigenvalues --- 0.64429 0.65313 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.06543717D-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: 0.42090 0.57910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 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D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.775241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761013 -1.705497 2.595702 2 9 0 -3.549871 -0.990140 1.769165 3 9 0 -6.992491 -0.954805 -1.395922 4 8 0 -0.814890 0.233621 -1.268189 5 7 0 -2.115238 2.018415 0.699909 6 7 0 1.554685 -1.054349 0.250371 7 7 0 -1.846378 2.725135 -0.422531 8 7 0 -3.654860 3.571672 0.625228 9 7 0 8.629496 0.996554 -1.668709 10 6 0 -1.513365 -0.223564 -0.136409 11 6 0 -0.879277 -1.582859 0.286763 12 6 0 -1.363366 0.816538 1.001569 13 6 0 -2.998597 -0.432826 -0.467600 14 6 0 -0.818247 -2.562397 -0.889756 15 6 0 0.488384 -1.411215 0.896991 16 6 0 -3.943183 -0.800840 0.488940 17 6 0 -3.470792 -0.251714 -1.767521 18 6 0 2.657458 -0.985953 1.075783 19 6 0 -5.286567 -0.982339 0.210824 20 6 0 -4.810205 -0.423498 -2.099752 21 6 0 -3.199324 2.529214 1.301064 22 6 0 2.415503 -1.303159 2.383787 23 6 0 -5.696047 -0.785876 -1.098660 24 6 0 3.952200 -0.574300 0.499654 25 6 0 -2.796630 3.644121 -0.421170 26 6 0 5.150558 -0.725549 1.208320 27 6 0 3.987692 -0.017222 -0.784444 28 6 0 6.355428 -0.321209 0.656504 29 6 0 5.187296 0.388609 -1.347581 30 6 0 6.376839 0.239153 -0.626073 31 6 0 7.622648 0.657793 -1.203001 32 1 0 -1.531806 -1.999868 1.058760 33 1 0 -0.308665 1.079712 1.102059 34 1 0 -1.729332 0.428600 1.951068 35 1 0 -0.158116 -2.178121 -1.668061 36 1 0 -1.813808 -2.713992 -1.313544 37 1 0 -0.436514 -3.528265 -0.550762 38 1 0 -1.009715 1.181092 -1.368016 39 1 0 -2.757238 0.025056 -2.533751 40 1 0 -5.983813 -1.264707 0.989136 41 1 0 -5.164353 -0.280489 -3.113284 42 1 0 -3.607999 2.119652 2.213405 43 1 0 3.100215 -1.310049 3.218789 44 1 0 -2.865147 4.390457 -1.199309 45 1 0 5.151575 -1.173675 2.195705 46 1 0 3.060955 0.095284 -1.334410 47 1 0 7.278879 -0.443033 1.210949 48 1 0 5.206608 0.821652 -2.341218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752910 4.676607 0.000000 4 O 4.601446 4.266524 6.292171 0.000000 5 N 5.072906 3.500412 6.084418 2.958007 0.000000 6 N 2.560174 5.326101 8.704849 3.095121 4.807525 7 N 5.961436 4.637746 6.400931 2.826083 1.353370 8 N 7.157599 4.704226 5.976104 4.774206 2.188291 9 N 9.348759 12.810266 15.745751 9.483613 11.050061 10 C 3.851409 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111415 6.371599 2.391991 3.829813 12 C 3.662637 2.938383 6.369668 2.406745 1.449420 13 C 5.013799 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123546 6.400144 2.821514 5.019270 15 C 1.745436 4.152769 7.837681 3.015297 4.310459 16 C 5.233193 1.352592 3.588132 3.734143 3.366614 17 C 6.249750 3.613817 3.610372 2.745669 3.616521 18 C 2.534640 6.245937 9.961517 4.363344 5.652092 19 C 6.540934 2.333366 2.343623 4.864353 4.393297 20 C 7.397924 4.108289 2.353728 4.133502 4.589541 21 C 5.940802 3.567612 5.813797 4.190027 1.340725 22 C 1.715843 6.005117 10.144846 5.112149 5.864803 23 C 7.495842 3.587787 1.340772 4.989369 4.890919 24 C 3.982047 7.620082 11.114146 5.148121 6.601218 25 C 7.097658 5.180860 6.301231 4.034382 2.089026 26 C 4.706722 8.722501 12.421283 6.529907 7.783291 27 C 4.968613 8.017627 11.037091 4.833397 6.602491 28 C 6.080643 9.990017 13.519646 7.444847 8.787941 29 C 6.287030 9.378334 12.253747 6.004712 7.757287 30 C 6.760103 10.285325 13.444597 7.220340 8.777208 31 C 8.191296 11.677956 14.705101 8.448446 10.014929 32 H 2.775944 2.365758 6.077557 3.304109 4.076245 33 H 3.336550 3.903170 7.419750 2.567140 2.075234 34 H 3.342416 2.315226 6.388818 3.352288 2.059572 35 H 4.387237 4.972909 6.948326 2.531353 5.200820 36 H 4.788421 3.935565 5.469943 3.112606 5.151750 37 H 3.828419 4.638656 7.093506 3.848331 5.928571 38 H 5.213342 4.583508 6.352672 0.972431 2.489901 39 H 6.456330 4.491545 4.493567 2.327630 3.852558 40 H 6.947520 2.570585 2.608059 5.835946 5.082167 41 H 8.350637 5.191191 2.597330 4.752527 5.396527 42 H 5.819466 3.141899 5.825316 4.845623 2.128205 43 H 2.452852 6.813766 11.103354 6.151743 6.680149 44 H 8.044365 6.183163 6.756142 4.635470 3.129852 45 H 4.440705 8.713827 12.665939 7.041147 8.076721 46 H 4.896767 7.383315 10.108325 3.878878 5.884714 47 H 6.781883 10.856923 14.516532 8.491943 9.724677 48 H 7.107952 9.841431 12.363956 6.144560 8.018113 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611965 10.690411 12.759263 0.000000 10 C 3.201989 2.981206 4.423789 10.330259 0.000000 11 C 2.490947 4.471822 5.864095 10.044600 1.558469 12 C 3.546764 2.429836 3.603240 10.345051 1.548970 13 C 4.651252 3.361897 4.202494 11.777025 1.536031 14 C 3.033959 5.406787 6.925920 10.125845 2.553598 15 C 1.297101 4.929670 6.486100 8.868928 2.546650 16 C 5.508877 4.202364 4.384126 12.882481 2.574553 17 C 5.474626 3.648197 4.514134 12.164905 2.548105 18 C 1.379164 6.025086 7.798738 6.864969 4.409808 19 C 6.841745 5.097195 4.855226 14.181165 3.864371 20 C 6.814167 4.638020 4.972094 13.521387 3.842375 21 C 6.045368 2.199915 1.323248 12.291850 3.533634 22 C 2.313953 6.501247 7.981592 7.766924 4.790920 23 C 7.380046 5.253979 5.111405 14.447255 4.328620 24 C 2.457777 6.734999 8.664423 5.389478 5.513619 25 C 6.438984 1.321936 1.355270 11.795012 4.084953 26 C 3.735784 7.970196 9.815371 4.831763 6.816756 27 C 2.840070 6.456615 8.560137 4.832805 5.542938 28 C 4.873353 8.815563 10.740641 3.509202 7.909245 29 C 4.222729 7.469113 9.602479 3.510193 6.836707 30 C 5.068971 8.593185 10.644549 2.595228 7.918914 31 C 6.470232 9.723451 11.790476 1.159907 9.240192 32 H 3.327751 4.961737 5.978074 10.939364 2.141033 33 H 2.958320 2.719624 4.199316 9.358140 2.164170 34 H 3.984505 3.304807 3.917195 10.987751 2.197617 35 H 2.806587 5.333244 7.109607 9.343483 2.828949 36 H 4.067799 5.511720 6.830657 11.088593 2.770946 37 H 3.275202 6.411643 7.883515 10.193935 3.500334 38 H 3.767296 1.994496 4.084690 9.645665 1.934833 39 H 5.244915 3.546455 4.833566 11.460795 2.712247 40 H 7.577531 5.918616 5.380243 15.024189 4.726070 41 H 7.553708 5.223302 5.576216 13.927954 4.711129 42 H 6.370329 3.227705 2.152409 12.887530 3.924255 43 H 3.356420 7.349198 8.728620 7.731817 5.807144 44 H 7.161173 2.101088 2.150114 11.994405 4.924050 45 H 4.090988 8.427765 10.126106 5.633784 7.124808 46 H 2.470230 5.641769 7.812018 5.650902 4.739333 47 H 5.836336 9.796728 11.662229 3.491275 8.897590 48 H 4.855126 7.553094 9.741049 3.492709 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910431 3.076884 0.000000 15 C 1.507426 2.898758 3.870192 2.494989 0.000000 16 C 3.168588 3.087743 1.393788 3.843060 4.491975 17 C 3.564826 3.640092 1.394835 3.625703 4.911124 18 C 3.672512 4.406984 5.888882 4.292907 2.217589 19 C 4.448662 4.387795 2.448884 4.865567 5.831364 20 C 4.742549 4.799644 2.438428 4.687719 6.166936 21 C 4.829137 2.528576 3.455741 6.032721 5.411972 22 C 3.915522 4.547911 6.180644 4.770629 2.436396 23 C 5.075023 5.074526 2.792690 5.195441 6.528465 24 C 4.940210 5.517390 7.019200 5.351650 3.585572 25 C 5.612373 3.474716 4.082210 6.531037 6.171328 26 C 6.159802 6.697163 8.324850 6.588063 4.722599 27 C 5.223609 5.702528 7.005808 5.439307 4.124997 28 C 7.353191 7.809822 9.421987 7.673034 5.972283 29 C 6.584913 6.972289 8.273933 6.707055 5.509742 30 C 7.536857 7.930534 9.400822 7.725767 6.302170 31 C 8.917547 9.253853 10.702388 9.039716 7.719359 32 H 1.093467 2.822018 2.633794 2.149959 2.110414 33 H 2.842462 1.091674 3.462273 4.182339 2.623368 34 H 2.745628 1.089025 2.864095 4.224503 3.068267 35 H 2.166967 4.188978 3.543373 1.090504 2.754197 36 H 2.171127 4.245856 2.706116 1.092574 3.447286 37 H 2.163814 4.705964 4.019070 1.092491 2.726412 38 H 3.224086 2.423407 2.714982 3.778770 3.754279 39 H 3.750657 3.881728 2.129998 3.627302 4.936287 40 H 5.162446 5.067570 3.424270 5.647771 6.474511 41 H 5.623021 5.708151 3.422477 5.388861 7.022413 42 H 4.986628 2.864442 3.751573 6.271675 5.565996 43 H 4.950511 5.418671 7.180146 5.814024 3.496090 44 H 6.467812 4.457814 4.880294 7.254503 7.021399 45 H 6.338979 6.916022 8.606239 6.862025 4.846487 46 H 4.579278 5.054861 6.143975 4.723261 3.723817 47 H 8.289079 8.736061 10.413652 8.629491 6.866351 48 H 7.051663 7.371487 8.509380 7.060978 6.142747 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795509 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507439 4.150116 6.834401 4.228027 4.783199 22 C 6.653995 7.279242 1.367493 8.009155 8.549080 23 C 2.365001 2.384212 8.634193 1.386009 1.384998 24 C 7.898639 7.768202 1.475716 9.252282 9.141082 25 C 4.679803 4.176683 7.309277 5.291818 4.839178 26 C 9.122461 9.132789 2.510164 10.487827 10.500066 27 C 8.070585 7.526647 2.483628 9.377307 8.904947 28 C 10.311135 10.121034 3.780564 11.669266 11.501251 29 C 9.388996 8.691885 3.763269 10.677543 10.058594 30 C 10.432051 9.925709 4.269777 11.757018 11.303132 31 C 11.779589 11.144968 5.705074 13.089567 12.511962 32 H 2.752654 3.847542 4.310249 3.981531 4.817576 33 H 4.137887 4.472833 3.614630 5.461305 5.724954 34 H 2.924119 4.162141 4.691590 4.203940 5.160135 35 H 4.569057 3.833374 4.108212 5.591163 4.990690 36 H 3.382800 3.002416 5.356046 4.169217 3.852645 37 H 4.562516 4.628513 4.322229 5.530349 5.582841 38 H 3.997696 2.875663 4.910845 5.046249 4.189734 39 H 3.350407 1.082991 6.585576 3.865882 2.145746 40 H 2.151637 3.865306 8.646201 1.082430 3.409724 41 H 3.839015 2.163343 8.900938 3.399592 1.083106 42 H 3.408137 4.635728 7.084837 4.055893 5.149392 43 H 7.571052 8.316339 2.212136 8.915905 9.573275 44 H 5.564343 4.715869 8.036230 6.059595 5.269556 45 H 9.261029 9.534274 2.740453 10.626907 10.874317 46 H 7.292845 6.555281 2.672249 8.557461 7.925278 47 H 11.250955 11.156313 4.655165 12.616716 12.534236 48 H 9.713956 8.762335 4.630496 10.948699 10.096794 21 22 23 24 25 21 C 0.000000 22 C 6.883724 0.000000 23 C 4.793967 8.842639 0.000000 24 C 7.836986 2.538234 9.782026 0.000000 25 C 2.090758 7.714252 5.337648 8.011847 0.000000 26 C 8.962288 3.032472 11.089393 1.400410 9.214502 27 C 7.904864 3.763390 9.719278 1.400180 7.717799 28 C 9.991679 4.412567 12.187476 2.421603 10.032217 29 C 9.051680 4.946517 10.949363 2.421763 8.671774 30 C 10.033002 5.208663 12.125535 2.794252 9.787151 31 C 11.264441 6.620027 13.397116 4.229572 10.866958 32 H 4.832381 4.221652 4.844496 5.693783 5.970309 33 H 3.239841 3.839530 6.111257 4.610165 3.884120 34 H 2.644988 4.512859 5.148846 5.949136 4.135966 35 H 6.342211 4.879195 5.738575 4.915885 6.512679 36 H 6.020551 5.792044 4.339998 6.411928 6.495218 37 H 6.910530 4.657968 5.956809 5.393523 7.551824 38 H 3.706185 5.655055 5.089521 5.584818 3.186863 39 H 4.601310 7.259724 3.369525 7.387647 4.190726 40 H 4.716409 8.514402 2.161245 9.971992 6.020274 41 H 5.589475 9.419016 2.144021 9.810769 5.315652 42 H 1.080335 6.930169 4.875634 8.206761 3.150129 43 H 7.622454 1.079864 9.812714 2.942941 8.518561 44 H 3.134926 8.552258 5.900724 8.602995 1.080376 45 H 9.178740 2.745584 11.343462 2.162022 9.655731 46 H 7.215319 4.024580 8.804380 2.146265 6.909381 47 H 10.891975 5.076199 13.183344 3.404404 10.994750 48 H 9.318888 5.884791 11.090356 3.404816 8.700847 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804429 6.147613 8.073919 7.526064 8.390384 33 H 5.750946 4.818801 6.824312 6.056728 6.956216 34 H 7.015457 6.353437 8.222011 7.663057 8.508088 35 H 6.210117 4.757939 7.160864 5.938370 7.045182 36 H 7.669166 6.419495 8.737443 7.657856 8.733864 37 H 6.493455 5.652931 7.607442 6.899569 7.785942 38 H 6.944189 5.172097 7.784659 6.247511 7.483242 39 H 8.780646 6.968210 9.661176 8.040821 9.333619 40 H 11.149573 10.204545 12.379730 11.532016 12.556123 41 H 11.192486 9.447366 12.120986 10.522454 11.817587 42 H 9.263784 8.440844 10.375530 9.645432 10.549687 43 H 2.930449 4.299407 4.259052 5.300291 5.283868 44 H 9.809268 8.158502 10.519641 8.993255 10.147721 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270251 3.313874 0.000000 34 H 9.872195 2.594742 1.778499 0.000000 35 H 8.294515 3.058488 4.278984 4.728827 0.000000 36 H 10.021370 2.493457 4.742655 4.532186 1.775994 37 H 9.104866 2.475121 4.897102 4.856677 1.774472 38 H 8.649784 4.034889 2.569634 3.478565 3.478442 39 H 10.483954 4.302109 4.508539 4.618771 3.515515 40 H 13.915361 4.512835 6.141365 4.679018 6.467903 41 H 12.962907 5.792894 6.572440 6.160344 5.545456 42 H 11.829468 4.755442 3.633479 2.541233 6.740795 43 H 6.623974 5.157247 4.670329 5.287206 5.937304 44 H 11.132235 6.907455 4.774194 5.187607 7.119970 45 H 4.583851 6.829554 6.007332 7.069230 6.643073 46 H 4.598123 5.586625 4.273151 5.818275 3.955011 47 H 2.675285 8.948468 7.739602 9.080496 8.161380 48 H 2.675750 8.057732 6.506996 8.166118 6.183207 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977588 4.813990 0.000000 39 H 3.143461 4.684452 2.397748 0.000000 40 H 4.979127 6.186074 6.023268 4.948233 0.000000 41 H 4.515213 6.282279 4.737425 2.494678 4.297680 42 H 6.246807 7.042577 4.523113 5.258005 4.312448 43 H 6.830866 5.624806 6.643500 8.317691 9.353768 44 H 7.182726 8.308130 3.710946 4.566083 6.818816 45 H 7.950092 6.656869 7.497101 9.292687 11.200936 46 H 5.626347 5.096714 4.213129 5.940936 9.436963 47 H 9.706044 8.494090 8.831174 10.722199 13.289972 48 H 7.927366 7.346586 6.302300 8.005903 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046200 0.000000 43 H 10.462229 7.600907 0.000000 44 H 5.546836 4.165933 9.359536 0.000000 45 H 11.636215 9.358229 2.296383 10.332160 0.000000 46 H 8.423852 7.820486 4.765305 7.320208 4.294493 47 H 13.174196 11.229265 4.716394 11.492313 2.455404 48 H 10.457898 10.006333 6.316227 8.899077 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691998878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270717549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2977 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 422. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000347 -0.000003102 -0.000002172 2 9 0.000000297 -0.000002089 -0.000000346 3 9 -0.000000408 0.000001782 0.000000264 4 8 -0.000000285 0.000001531 0.000000523 5 7 -0.000000162 -0.000000763 0.000002819 6 7 -0.000000061 -0.000000438 -0.000001239 7 7 -0.000000068 0.000000319 0.000003439 8 7 0.000000377 -0.000000752 0.000005112 9 7 -0.000000493 0.000001781 -0.000000276 10 6 0.000000015 0.000000054 0.000000248 11 6 0.000000062 -0.000000277 -0.000001622 12 6 0.000000325 -0.000001262 0.000001187 13 6 -0.000000149 0.000000619 0.000000076 14 6 -0.000000230 0.000001029 -0.000002846 15 6 0.000000260 -0.000001114 -0.000001705 16 6 0.000000295 -0.000000507 0.000000000 17 6 -0.000000349 0.000002218 0.000000460 18 6 0.000000204 -0.000001232 -0.000001570 19 6 -0.000000231 -0.000000168 -0.000000238 20 6 -0.000000411 0.000002547 0.000000529 21 6 0.000000423 -0.000001471 0.000003850 22 6 0.000000539 -0.000003024 -0.000001928 23 6 0.000000016 0.000001399 0.000000392 24 6 0.000000131 -0.000000767 -0.000001368 25 6 0.000000043 0.000000515 0.000005227 26 6 0.000000229 -0.000001485 -0.000001864 27 6 -0.000000151 0.000000836 -0.000000696 28 6 -0.000000049 -0.000000943 -0.000001498 29 6 -0.000000213 0.000001401 -0.000000301 30 6 -0.000000182 0.000000618 -0.000000832 31 6 0.000000110 0.000001332 -0.000000689 32 1 0.000000207 -0.000001327 -0.000001947 33 1 0.000000261 -0.000001310 0.000001497 34 1 0.000000313 -0.000002331 0.000000950 35 1 -0.000000368 0.000001967 -0.000002436 36 1 -0.000000316 0.000001561 -0.000002805 37 1 -0.000000150 0.000000629 -0.000004065 38 1 -0.000000195 0.000001694 0.000001722 39 1 -0.000000470 0.000003031 0.000000678 40 1 0.000000221 -0.000001098 -0.000000226 41 1 -0.000000598 0.000003797 0.000000785 42 1 0.000000402 -0.000002539 0.000003360 43 1 0.000000630 -0.000003932 -0.000002058 44 1 -0.000000169 0.000001451 0.000005917 45 1 0.000000402 -0.000002771 -0.000002205 46 1 -0.000000240 0.000001492 -0.000000377 47 1 0.000000257 -0.000001593 -0.000001796 48 1 -0.000000418 0.000002691 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000079 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= -4.77D-11 DEPred=-4.78D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00141 0.00301 0.00364 0.00481 0.00608 Eigenvalues --- 0.00843 0.00995 0.01177 0.01486 0.01509 Eigenvalues --- 0.01740 0.01875 0.01972 0.02091 0.02105 Eigenvalues --- 0.02150 0.02166 0.02171 0.02196 0.02208 Eigenvalues --- 0.02213 0.02214 0.02228 0.02248 0.02261 Eigenvalues --- 0.02274 0.02285 0.02296 0.02333 0.02465 Eigenvalues --- 0.02514 0.02722 0.02818 0.03721 0.03932 Eigenvalues --- 0.04939 0.05190 0.05307 0.05496 0.05616 Eigenvalues --- 0.05682 0.05940 0.06493 0.06544 0.06997 Eigenvalues --- 0.07720 0.08271 0.08393 0.09309 0.12312 Eigenvalues --- 0.14643 0.15088 0.15422 0.15871 0.15986 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16009 Eigenvalues --- 0.16035 0.16045 0.16165 0.16345 0.17075 Eigenvalues --- 0.17458 0.19466 0.20033 0.21983 0.22019 Eigenvalues --- 0.22709 0.23121 0.23311 0.23851 0.24020 Eigenvalues --- 0.24213 0.24800 0.24831 0.24932 0.25099 Eigenvalues --- 0.25537 0.25863 0.26042 0.26620 0.27035 Eigenvalues --- 0.28573 0.28937 0.29704 0.30521 0.31997 Eigenvalues --- 0.32114 0.32560 0.33125 0.34513 0.34544 Eigenvalues --- 0.34622 0.34697 0.34824 0.34893 0.35096 Eigenvalues --- 0.35469 0.35488 0.35559 0.35616 0.35654 Eigenvalues --- 0.35724 0.35739 0.36005 0.36071 0.36147 Eigenvalues --- 0.36334 0.40314 0.41672 0.42099 0.42691 Eigenvalues --- 0.43102 0.43517 0.44673 0.45937 0.46385 Eigenvalues --- 0.46766 0.46792 0.47346 0.47771 0.47840 Eigenvalues --- 0.48171 0.49309 0.49364 0.50155 0.51899 Eigenvalues --- 0.52407 0.53543 0.54933 0.56461 0.60739 Eigenvalues --- 0.64096 0.65019 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.24800813D-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= 1.40770162D-03 Quartic linear search produced a step of -0.14748. Iteration 1 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09110 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00001 0.00001 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 -0.00000 0.00000 0.00000 3.12245 D5 -2.84102 0.00000 -0.00000 0.00002 0.00002 -2.84100 D6 -0.75540 -0.00000 -0.00000 0.00002 0.00002 -0.75538 D7 1.35833 -0.00000 -0.00000 0.00002 0.00002 1.35835 D8 3.03712 0.00000 0.00000 0.00001 0.00001 3.03713 D9 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D10 -1.02877 0.00000 0.00000 -0.00001 -0.00000 -1.02877 D11 1.05699 0.00000 0.00000 -0.00000 -0.00000 1.05699 D12 3.12068 0.00000 0.00000 -0.00000 -0.00000 3.12068 D13 1.97172 0.00000 0.00000 0.00000 0.00001 1.97172 D14 -2.22571 0.00000 0.00000 0.00000 0.00001 -2.22570 D15 -0.16202 0.00000 0.00000 0.00000 0.00001 -0.16201 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02861 -0.00000 -0.00000 -0.00001 -0.00001 -3.02862 D19 0.11916 -0.00000 -0.00000 -0.00001 -0.00001 0.11915 D20 -0.00626 -0.00000 -0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 -0.00001 -0.00001 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 -0.00000 -0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D31 1.25299 0.00000 0.00000 -0.00000 -0.00000 1.25299 D32 -2.98442 -0.00000 0.00000 -0.00000 -0.00000 -2.98442 D33 -2.98850 0.00000 0.00000 -0.00000 -0.00000 -2.98851 D34 -0.81770 0.00000 0.00000 -0.00000 -0.00000 -0.81770 D35 1.22808 0.00000 0.00000 -0.00000 -0.00000 1.22808 D36 1.17813 0.00000 0.00000 -0.00000 -0.00000 1.17813 D37 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D38 -0.88847 0.00000 0.00000 -0.00000 -0.00000 -0.88847 D39 1.23165 -0.00000 0.00000 -0.00001 -0.00001 1.23164 D40 -0.85244 0.00000 0.00000 -0.00001 -0.00001 -0.85245 D41 -2.95948 0.00000 0.00000 -0.00001 -0.00001 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00001 -0.00001 -2.99693 D43 1.20217 -0.00000 0.00000 -0.00001 -0.00001 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00001 -0.00001 -0.90487 D45 -0.88696 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20509 D48 -3.06856 0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06725 0.00000 0.00000 -0.00002 -0.00001 0.06723 D50 1.15202 -0.00000 0.00000 -0.00001 -0.00001 1.15201 D51 -1.99536 -0.00000 0.00000 -0.00002 -0.00002 -1.99537 D52 -0.96663 0.00000 0.00000 -0.00001 -0.00001 -0.96664 D53 2.16918 -0.00000 0.00000 -0.00002 -0.00002 2.16917 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98369 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02124 0.00000 0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 0.00000 -0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 0.00000 -1.03089 D63 1.93036 -0.00000 0.00000 -0.00002 -0.00002 1.93034 D64 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-3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00322 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92706 -0.00000 -0.00000 -0.00008 -0.00008 -2.92714 D90 0.21620 -0.00000 -0.00000 -0.00007 -0.00008 0.21612 D91 0.22939 -0.00000 -0.00000 -0.00008 -0.00008 0.22931 D92 -2.91054 -0.00000 -0.00000 -0.00008 -0.00008 -2.91062 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00001 -0.00001 -3.11877 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 -0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00001 0.00001 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.148735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705493 2.595695 2 9 0 -3.549871 -0.990188 1.769152 3 9 0 -6.992497 -0.954776 -1.395928 4 8 0 -0.814893 0.233627 -1.268184 5 7 0 -2.115241 2.018403 0.699926 6 7 0 1.554687 -1.054360 0.250363 7 7 0 -1.846370 2.725134 -0.422505 8 7 0 -3.654848 3.571674 0.625258 9 7 0 8.629496 0.996551 -1.668717 10 6 0 -1.513367 -0.223571 -0.136408 11 6 0 -0.879276 -1.582868 0.286752 12 6 0 -1.363373 0.816522 1.001579 13 6 0 -2.998599 -0.432828 -0.467603 14 6 0 -0.818246 -2.562396 -0.889776 15 6 0 0.488384 -1.411224 0.896982 16 6 0 -3.943183 -0.800861 0.488932 17 6 0 -3.470797 -0.251685 -1.767519 18 6 0 2.657458 -0.985954 1.075779 19 6 0 -5.286569 -0.982351 0.210815 20 6 0 -4.810210 -0.423460 -2.099750 21 6 0 -3.199324 2.529204 1.301083 22 6 0 2.415498 -1.303154 2.383784 23 6 0 -5.696051 -0.785858 -1.098664 24 6 0 3.952200 -0.574303 0.499649 25 6 0 -2.796613 3.644129 -0.421135 26 6 0 5.150547 -0.725456 1.208356 27 6 0 3.987706 -0.017320 -0.784490 28 6 0 6.355416 -0.321118 0.656539 29 6 0 5.187311 0.388508 -1.347628 30 6 0 6.376841 0.239148 -0.626080 31 6 0 7.622650 0.657788 -1.203009 32 1 0 -1.531802 -1.999886 1.058747 33 1 0 -0.308673 1.079693 1.102078 34 1 0 -1.729346 0.428575 1.951072 35 1 0 -0.158118 -2.178111 -1.668079 36 1 0 -1.813808 -2.713989 -1.313562 37 1 0 -0.436509 -3.528265 -0.550791 38 1 0 -1.009704 1.181102 -1.367994 39 1 0 -2.757243 0.025100 -2.533743 40 1 0 -5.983814 -1.264735 0.989123 41 1 0 -5.164361 -0.280427 -3.113278 42 1 0 -3.608007 2.119637 2.213419 43 1 0 3.100207 -1.310042 3.218788 44 1 0 -2.865121 4.390475 -1.199265 45 1 0 5.151555 -1.173503 2.195778 46 1 0 3.060979 0.095116 -1.334487 47 1 0 7.278857 -0.442867 1.211018 48 1 0 5.206632 0.821477 -2.341297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752912 4.676608 0.000000 4 O 4.601436 4.266525 6.292171 0.000000 5 N 5.072885 3.500433 6.084408 2.958005 0.000000 6 N 2.560173 5.326101 8.704857 3.095125 4.807531 7 N 5.961410 4.637768 6.400930 2.826080 1.353370 8 N 7.157577 4.704264 5.976106 4.774205 2.188291 9 N 9.348762 12.810271 15.745753 9.483615 11.050069 10 C 3.851398 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111408 6.371607 2.391991 3.829814 12 C 3.662617 2.938391 6.369660 2.406745 1.449420 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921331 4.123532 6.400157 2.821515 5.019270 15 C 1.745436 4.152765 7.837688 3.015295 4.310457 16 C 5.233186 1.352592 3.588133 3.734143 3.366622 17 C 6.249749 3.613818 3.610372 2.745668 3.616506 18 C 2.534641 6.245936 9.961522 4.363342 5.652086 19 C 6.540931 2.333366 2.343624 4.864353 4.393299 20 C 7.397925 4.108290 2.353728 4.133501 4.589525 21 C 5.940784 3.567645 5.813790 4.190027 1.340725 22 C 1.715844 6.005110 10.144848 5.112141 5.864786 23 C 7.495841 3.587786 1.340772 4.989368 4.890911 24 C 3.982048 7.620083 11.114151 5.148121 6.601218 25 C 7.097632 5.180892 6.301237 4.034381 2.089025 26 C 4.706722 8.722490 12.421287 6.529897 7.783247 27 C 4.968618 8.017645 11.037098 4.833414 6.602547 28 C 6.080643 9.990009 13.519649 7.444839 8.787905 29 C 6.287034 9.378351 12.253753 6.004727 7.757338 30 C 6.760106 10.285330 13.444601 7.220343 8.777214 31 C 8.191299 11.677962 14.705104 8.448449 10.014937 32 H 2.775942 2.365749 6.077571 3.304110 4.076248 33 H 3.336521 3.903173 7.419744 2.567144 2.075233 34 H 3.342402 2.315230 6.388804 3.352289 2.059572 35 H 4.387246 4.972897 6.948334 2.531353 5.200818 36 H 4.788427 3.935548 5.469957 3.112608 5.151751 37 H 3.828436 4.638642 7.093523 3.848331 5.928572 38 H 5.213318 4.583517 6.352681 0.972432 2.489895 39 H 6.456329 4.491545 4.493568 2.327628 3.852537 40 H 6.947515 2.570583 2.608061 5.835946 5.082173 41 H 8.350640 5.191191 2.597329 4.752526 5.396506 42 H 5.819455 3.141936 5.825304 4.845625 2.128206 43 H 2.452851 6.813757 11.103355 6.151735 6.680128 44 H 8.044338 6.183196 6.756153 4.635469 3.129851 45 H 4.440703 8.713806 12.665945 7.041132 8.076643 46 H 4.896774 7.383346 10.108334 3.878912 5.884822 47 H 6.781881 10.856907 14.516534 8.491930 9.724616 48 H 7.107956 9.841457 12.363961 6.144583 8.018198 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977105 2.255001 0.000000 9 N 7.611966 10.690407 12.759259 0.000000 10 C 3.201993 2.981208 4.423795 10.330263 0.000000 11 C 2.490948 4.471822 5.864102 10.044600 1.558469 12 C 3.546773 2.429835 3.603241 10.345063 1.548969 13 C 4.651257 3.361903 4.202505 11.777028 1.536031 14 C 3.033958 5.406788 6.925927 10.125842 2.553598 15 C 1.297100 4.929663 6.486099 8.868928 2.546649 16 C 5.508880 4.202378 4.384151 12.882484 2.574552 17 C 5.474634 3.648188 4.514126 12.164906 2.548105 18 C 1.379164 6.025071 7.798727 6.864971 4.409808 19 C 6.841749 5.097206 4.855247 14.181169 3.864371 20 C 6.814176 4.638011 4.972085 13.521388 3.842375 21 C 6.045375 2.199915 1.323248 12.291856 3.533638 22 C 2.313953 6.501221 7.981571 7.766928 4.790913 23 C 7.380052 5.253979 5.111409 14.447257 4.328620 24 C 2.457777 6.734988 8.664415 5.389479 5.513620 25 C 6.438984 1.321936 1.355270 11.795003 4.084958 26 C 3.735791 7.970139 9.815310 4.831764 6.816746 27 C 2.840062 6.456665 8.560193 4.832805 5.542956 28 C 4.873358 8.815514 10.740587 3.509203 7.909237 29 C 4.222724 7.469159 9.602531 3.510193 6.836723 30 C 5.068972 8.593181 10.644546 2.595228 7.918919 31 C 6.470233 9.723448 11.790473 1.159907 9.240197 32 H 3.327750 4.961740 5.978086 10.939363 2.141035 33 H 2.958329 2.719621 4.199312 9.358156 2.164171 34 H 3.984518 3.304806 3.917195 10.987770 2.197616 35 H 2.806588 5.333241 7.109609 9.343481 2.828947 36 H 4.067799 5.511724 6.830667 11.088590 2.770946 37 H 3.275197 6.411643 7.883523 10.193928 3.500335 38 H 3.767290 1.994491 4.084688 9.645656 1.934835 39 H 5.244924 3.546435 4.833546 11.460795 2.712246 40 H 7.577534 5.918630 5.380272 15.024192 4.726069 41 H 7.553719 5.223286 5.576196 13.927955 4.711130 42 H 6.370342 3.227706 2.152408 12.887544 3.924261 43 H 3.356420 7.349169 8.728593 7.731825 5.807136 44 H 7.161170 2.101088 2.150113 11.994387 4.924055 45 H 4.091001 8.427676 10.126005 5.633785 7.124791 46 H 2.470214 5.641877 7.812131 5.650900 4.739367 47 H 5.836343 9.796652 11.662143 3.491279 8.897576 48 H 4.855118 7.553179 9.741143 3.492708 7.149269 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526494 2.528504 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898758 3.870194 2.494991 0.000000 16 C 3.168587 3.087742 1.393788 3.843056 4.491975 17 C 3.564836 3.640083 1.394835 3.625720 4.911131 18 C 3.672513 4.406983 5.888884 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865568 5.831367 20 C 4.742559 4.799634 2.438428 4.687736 6.166943 21 C 4.829143 2.528577 3.455746 6.032727 5.411974 22 C 3.915522 4.547899 6.180641 4.770637 2.436396 23 C 5.075030 5.074518 2.792690 5.195451 6.528470 24 C 4.940211 5.517395 7.019202 5.351651 3.585573 25 C 5.612377 3.474716 4.082222 6.531042 6.171323 26 C 6.159810 6.697134 8.324845 6.588094 4.722604 27 C 5.223601 5.702577 7.005821 5.439271 4.124993 28 C 7.353198 7.809801 9.421984 7.673059 5.972287 29 C 6.584906 6.972333 8.273945 6.707024 5.509739 30 C 7.536858 7.930545 9.400827 7.725766 6.302172 31 C 8.917548 9.253865 10.702392 9.039713 7.719360 32 H 1.093467 2.822018 2.633801 2.149959 2.110413 33 H 2.842459 1.091674 3.462272 4.182339 2.623363 34 H 2.745629 1.089025 2.864089 4.224503 3.068272 35 H 2.166967 4.188978 3.543372 1.090504 2.754199 36 H 2.171127 4.245854 2.706118 1.092575 3.447287 37 H 2.163814 4.705965 4.019074 1.092491 2.726415 38 H 3.224085 2.423402 2.714991 3.778773 3.754269 39 H 3.750669 3.881717 2.129997 3.627324 4.936294 40 H 5.162445 5.067569 3.424270 5.647768 6.474511 41 H 5.623034 5.708139 3.422477 5.388884 7.022422 42 H 4.986638 2.864445 3.751577 6.271684 5.566004 43 H 4.950511 5.418657 7.180141 5.814032 3.496090 44 H 6.467816 4.457814 4.880307 7.254509 7.021393 45 H 6.338996 6.915966 8.606230 6.862083 4.846498 46 H 4.579263 5.054951 6.143997 4.723190 3.723809 47 H 8.289089 8.736022 10.413644 8.629532 6.866357 48 H 7.051652 7.371554 8.509397 7.060925 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795513 0.000000 19 C 1.383825 2.782931 7.990978 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507456 4.150104 6.834397 4.228037 4.783184 22 C 6.653991 7.279242 1.367493 8.009154 8.549082 23 C 2.365001 2.384211 8.634196 1.386008 1.384998 24 C 7.898641 7.768205 1.475717 9.252285 9.141087 25 C 4.679826 4.176678 7.309261 5.291839 4.839174 26 C 9.122455 9.132790 2.510165 10.487824 10.500069 27 C 8.070598 7.526655 2.483629 9.377318 8.904953 28 C 10.311130 10.121034 3.780564 11.669264 11.501253 29 C 9.389008 8.691892 3.763270 10.677554 10.058599 30 C 10.432055 9.925712 4.269778 11.757023 11.303135 31 C 11.779593 11.144971 5.705076 13.089572 12.511965 32 H 2.752655 3.847555 4.310249 3.981538 4.817591 33 H 4.137886 4.472827 3.614625 5.461303 5.724947 34 H 2.924114 4.162129 4.691596 4.203931 5.160121 35 H 4.569052 3.833386 4.108218 5.591162 4.990702 36 H 3.382793 3.002437 5.356050 4.169216 3.852667 37 H 4.562513 4.628531 4.322234 5.530353 5.582863 38 H 3.997705 2.875669 4.910828 5.046259 4.189741 39 H 3.350407 1.082991 6.585580 3.865882 2.145747 40 H 2.151637 3.865306 8.646201 1.082430 3.409725 41 H 3.839016 2.163344 8.900945 3.399592 1.083106 42 H 3.408152 4.635715 7.084840 4.055900 5.149375 43 H 7.571046 8.316337 2.212137 8.915902 9.573275 44 H 5.564368 4.715867 8.036211 6.059620 5.269555 45 H 9.261017 9.534275 2.740455 10.626902 10.874322 46 H 7.292868 6.555294 2.672250 8.557479 7.925287 47 H 11.250945 11.156312 4.655166 12.616711 12.534238 48 H 9.713975 8.762344 4.630497 10.948714 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883708 0.000000 23 C 4.793962 8.842639 0.000000 24 C 7.836986 2.538236 9.782030 0.000000 25 C 2.090758 7.714225 5.337656 8.011834 0.000000 26 C 8.962240 3.032467 11.089395 1.400410 9.214437 27 C 7.904922 3.763398 9.719285 1.400180 7.717850 28 C 9.991638 4.412564 12.187477 2.421604 10.032158 29 C 9.051734 4.946524 10.949369 2.421763 8.671821 30 C 10.033008 5.208667 12.125539 2.794253 9.787142 31 C 11.264448 6.620031 13.397119 4.229574 10.866949 32 H 4.832392 4.221650 4.844508 5.693782 5.970318 33 H 3.239838 3.839510 6.111252 4.610169 3.884115 34 H 2.644989 4.512855 5.148833 5.949148 4.135966 35 H 6.342213 4.879204 5.738581 4.915888 6.512680 36 H 6.020557 5.792051 4.340010 6.411930 6.495229 37 H 6.910537 4.657982 5.956824 5.393523 7.551830 38 H 3.706182 5.655031 5.089530 5.584804 3.186861 39 H 4.601290 7.259723 3.369525 7.387651 4.190708 40 H 4.716426 8.514399 2.161246 9.971993 6.020300 41 H 5.589453 9.419019 2.144021 9.810774 5.315637 42 H 1.080335 6.930161 4.875625 8.206769 3.150128 43 H 7.622434 1.079864 9.812712 2.942945 8.518529 44 H 3.134926 8.552227 5.900737 8.602976 1.080376 45 H 9.178654 2.745571 11.343463 2.162023 9.655629 46 H 7.215429 4.024592 8.804391 2.146265 6.909492 47 H 10.891905 5.076193 13.183343 3.404404 10.994660 48 H 9.318978 5.884800 11.090364 3.404816 8.700937 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804435 6.147606 8.073923 7.526058 8.390384 33 H 5.750907 4.818864 6.824284 6.056784 6.956230 34 H 7.015436 6.353488 8.221997 7.663105 8.508106 35 H 6.210153 4.757899 7.160894 5.938336 7.045182 36 H 7.669196 6.419463 8.737468 7.657827 8.733864 37 H 6.493499 5.652878 7.607476 6.899523 7.785936 38 H 6.944151 5.172118 7.784626 6.247529 7.483232 39 H 8.780648 6.968216 9.661177 8.040826 9.333622 40 H 11.149568 10.204555 12.379726 11.532027 12.556127 41 H 11.192493 9.447371 12.120992 10.522457 11.817591 42 H 9.263745 8.440906 10.375498 9.645490 10.549700 43 H 2.930439 4.299421 4.259046 5.300305 5.283874 44 H 9.809196 8.158550 10.519574 8.993298 10.147705 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270266 3.313869 0.000000 34 H 9.872213 2.594742 1.778499 0.000000 35 H 8.294514 3.058488 4.278986 4.728828 0.000000 36 H 10.021369 2.493456 4.742655 4.532183 1.775994 37 H 9.104860 2.475121 4.897101 4.856679 1.774471 38 H 8.649776 4.034890 2.569628 3.478560 3.478442 39 H 10.483956 4.302123 4.508532 4.618759 3.515532 40 H 13.915365 4.512838 6.141362 4.679010 6.467898 41 H 12.962910 5.792911 6.572432 6.160329 5.545474 42 H 11.829482 4.755456 3.633479 2.541237 6.740800 43 H 6.623982 5.157245 4.670306 5.287200 5.937314 44 H 11.132219 6.907464 4.774189 5.187606 7.119970 45 H 4.583851 6.829568 6.007258 7.069182 6.643135 46 H 4.598122 5.586612 4.273265 5.818360 3.954924 47 H 2.675287 8.948475 7.739552 9.080464 8.161426 48 H 2.675750 8.057722 6.507080 8.166187 6.183146 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977597 4.813991 0.000000 39 H 3.143489 4.684476 2.397750 0.000000 40 H 4.979121 6.186073 6.023278 4.948233 0.000000 41 H 4.515242 6.282307 4.737431 2.494679 4.297680 42 H 6.246814 7.042589 4.523112 5.257987 4.312462 43 H 6.830872 5.624821 6.643474 8.317689 9.353764 44 H 7.182738 8.308136 3.710945 4.566067 6.818847 45 H 7.950147 6.656951 7.497049 9.292691 11.200927 46 H 5.626282 5.096615 4.213188 5.940945 9.436982 47 H 9.706084 8.494147 8.831129 10.722199 13.289964 48 H 7.927316 7.346510 6.302340 8.005908 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046176 0.000000 43 H 10.462230 7.600895 0.000000 44 H 5.546825 4.165933 9.359499 0.000000 45 H 11.636227 9.358152 2.296349 10.332050 0.000000 46 H 8.423856 7.820595 4.765326 7.320318 4.294493 47 H 13.174202 11.229205 4.716381 11.492213 2.455401 48 H 10.457899 10.006424 6.316245 8.899168 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689163416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267882546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2866 1257. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000662 -0.000003240 -0.000001996 2 9 0.000000380 -0.000002093 -0.000000415 3 9 -0.000000109 0.000001770 0.000000382 4 8 -0.000000032 0.000001451 0.000000774 5 7 0.000000331 -0.000001092 0.000002747 6 7 0.000000158 -0.000000144 -0.000001639 7 7 -0.000000248 0.000000612 0.000004025 8 7 0.000000293 -0.000000501 0.000005230 9 7 -0.000000192 0.000001827 -0.000000385 10 6 -0.000000133 0.000000237 -0.000000101 11 6 -0.000000041 -0.000000445 -0.000001770 12 6 0.000000306 -0.000001094 0.000001667 13 6 0.000000031 0.000000592 0.000000219 14 6 -0.000000177 0.000001193 -0.000002675 15 6 0.000000032 -0.000001164 -0.000001576 16 6 -0.000000192 -0.000000543 -0.000000174 17 6 -0.000000173 0.000002038 0.000000593 18 6 0.000000205 -0.000001624 -0.000001634 19 6 0.000000362 -0.000000197 0.000000175 20 6 -0.000000468 0.000002590 0.000000536 21 6 0.000000247 -0.000001486 0.000003838 22 6 0.000000283 -0.000002760 -0.000001918 23 6 -0.000000516 0.000001408 0.000000059 24 6 0.000000075 -0.000000645 -0.000001357 25 6 -0.000000062 0.000000507 0.000004531 26 6 0.000000164 -0.000001610 -0.000001688 27 6 -0.000000088 0.000000772 -0.000000553 28 6 0.000000304 -0.000000880 -0.000001583 29 6 -0.000000311 0.000001572 -0.000000557 30 6 -0.000000179 0.000000531 -0.000000710 31 6 -0.000000326 0.000001238 -0.000000529 32 1 0.000000059 -0.000001226 -0.000002051 33 1 0.000000246 -0.000001351 0.000001517 34 1 0.000000387 -0.000002335 0.000000915 35 1 -0.000000334 0.000001972 -0.000002525 36 1 -0.000000283 0.000001593 -0.000002799 37 1 -0.000000158 0.000000647 -0.000004020 38 1 -0.000000383 0.000001510 0.000001643 39 1 -0.000000573 0.000003037 0.000000605 40 1 0.000000100 -0.000001083 -0.000000307 41 1 -0.000000564 0.000003785 0.000000741 42 1 0.000000560 -0.000002714 0.000003310 43 1 0.000000549 -0.000003937 -0.000002041 44 1 -0.000000145 0.000001483 0.000005917 45 1 0.000000427 -0.000002781 -0.000002338 46 1 -0.000000275 0.000001540 -0.000000372 47 1 0.000000214 -0.000001640 -0.000001851 48 1 -0.000000415 0.000002680 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001630 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 0.000000075 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= 3.87D-11 DEPred=-2.15D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00300 0.00373 0.00460 0.00601 Eigenvalues --- 0.00840 0.00986 0.01180 0.01490 0.01507 Eigenvalues --- 0.01743 0.01871 0.01964 0.02093 0.02105 Eigenvalues --- 0.02151 0.02166 0.02185 0.02196 0.02209 Eigenvalues --- 0.02211 0.02214 0.02225 0.02249 0.02259 Eigenvalues --- 0.02275 0.02285 0.02294 0.02335 0.02481 Eigenvalues --- 0.02517 0.02729 0.02809 0.03716 0.03915 Eigenvalues --- 0.04948 0.05150 0.05336 0.05583 0.05616 Eigenvalues --- 0.05683 0.05942 0.06520 0.06540 0.06952 Eigenvalues --- 0.07724 0.08238 0.08325 0.09308 0.12346 Eigenvalues --- 0.14479 0.15071 0.15394 0.15878 0.15972 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16031 0.16066 0.16166 0.16352 0.17118 Eigenvalues --- 0.17497 0.19551 0.20353 0.21981 0.22114 Eigenvalues --- 0.22769 0.23066 0.23264 0.23887 0.23968 Eigenvalues --- 0.24212 0.24764 0.24844 0.24945 0.25095 Eigenvalues --- 0.25399 0.25857 0.26161 0.26705 0.27379 Eigenvalues --- 0.28583 0.29197 0.29824 0.30410 0.31992 Eigenvalues --- 0.32534 0.32770 0.33393 0.34511 0.34548 Eigenvalues --- 0.34586 0.34700 0.34788 0.34903 0.35089 Eigenvalues --- 0.35472 0.35488 0.35548 0.35631 0.35649 Eigenvalues --- 0.35718 0.35730 0.36002 0.36064 0.36233 Eigenvalues --- 0.36342 0.40409 0.41594 0.42097 0.42689 Eigenvalues --- 0.42974 0.43532 0.44398 0.45871 0.46445 Eigenvalues --- 0.46645 0.46752 0.47314 0.47793 0.47808 Eigenvalues --- 0.48158 0.49172 0.49430 0.50128 0.51854 Eigenvalues --- 0.52411 0.53530 0.54922 0.56443 0.61150 Eigenvalues --- 0.64320 0.65554 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.03247267D-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: 0.62867 0.37133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A36 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0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000042 0.000004 NO Predicted change in Energy=-3.592946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705523 2.595688 2 9 0 -3.549863 -0.990136 1.769167 3 9 0 -6.992504 -0.954785 -1.395897 4 8 0 -0.814896 0.233607 -1.268207 5 7 0 -2.115225 2.018407 0.699899 6 7 0 1.554682 -1.054359 0.250363 7 7 0 -1.846385 2.725115 -0.422552 8 7 0 -3.654814 3.571697 0.625261 9 7 0 8.629488 0.996591 -1.668684 10 6 0 -1.513365 -0.223575 -0.136422 11 6 0 -0.879279 -1.582872 0.286745 12 6 0 -1.363355 0.816527 1.001554 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818249 -2.562405 -0.889779 15 6 0 0.488379 -1.411232 0.896978 16 6 0 -3.943182 -0.800835 0.488944 17 6 0 -3.470803 -0.251719 -1.767522 18 6 0 2.657452 -0.985964 1.075779 19 6 0 -5.286569 -0.982327 0.210838 20 6 0 -4.810219 -0.423496 -2.099743 21 6 0 -3.199278 2.529233 1.301087 22 6 0 2.415493 -1.303179 2.383781 23 6 0 -5.696057 -0.785864 -1.098644 24 6 0 3.952194 -0.574303 0.499656 25 6 0 -2.796616 3.644122 -0.421165 26 6 0 5.150546 -0.725509 1.208342 27 6 0 3.987693 -0.017258 -0.784457 28 6 0 6.355415 -0.321160 0.656531 29 6 0 5.187297 0.388582 -1.347588 30 6 0 6.376833 0.239169 -0.626060 31 6 0 7.622642 0.657820 -1.202981 32 1 0 -1.531810 -1.999885 1.058740 33 1 0 -0.308652 1.079696 1.102037 34 1 0 -1.729317 0.428591 1.951055 35 1 0 -0.158116 -2.178125 -1.668080 36 1 0 -1.813809 -2.713996 -1.313569 37 1 0 -0.436517 -3.528274 -0.550789 38 1 0 -1.009724 1.181077 -1.368036 39 1 0 -2.757253 0.025044 -2.533758 40 1 0 -5.983812 -1.264688 0.989155 41 1 0 -5.164373 -0.280487 -3.113273 42 1 0 -3.607934 2.119684 2.213444 43 1 0 3.100203 -1.310073 3.218785 44 1 0 -2.865144 4.390456 -1.199306 45 1 0 5.151558 -1.173607 2.195740 46 1 0 3.060961 0.095217 -1.334438 47 1 0 7.278861 -0.442951 1.210993 48 1 0 5.206614 0.821600 -2.341235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601453 4.266524 6.292172 0.000000 5 N 5.072904 3.500408 6.084414 2.958007 0.000000 6 N 2.560173 5.326093 8.704854 3.095127 4.807514 7 N 5.961443 4.637733 6.400907 2.826077 1.353369 8 N 7.157589 4.704238 5.976144 4.774222 2.188291 9 N 9.348760 12.810250 15.745759 9.483613 11.050029 10 C 3.851409 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111419 6.371601 2.391990 3.829814 12 C 3.662635 2.938381 6.369666 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419436 2.855167 14 C 3.921322 4.123559 6.400158 2.821507 5.019270 15 C 1.745436 4.152763 7.837681 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616522 18 C 2.534640 6.245924 9.961517 4.363350 5.652077 19 C 6.540922 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108290 2.353728 4.133503 4.589541 21 C 5.940790 3.567627 5.813834 4.190042 1.340725 22 C 1.715843 6.005100 10.144839 5.112156 5.864793 23 C 7.495832 3.587787 1.340772 4.989369 4.890916 24 C 3.982047 7.620068 11.114149 5.148127 6.601198 25 C 7.097659 5.180857 6.301232 4.034390 2.089026 26 C 4.706722 8.722481 12.421284 6.529908 7.783252 27 C 4.968615 8.017621 11.037099 4.833406 6.602488 28 C 6.080643 9.989996 13.519649 7.444847 8.787901 29 C 6.287031 9.378326 12.253756 6.004719 7.757278 30 C 6.760105 10.285310 13.444603 7.220343 8.777181 31 C 8.191297 11.677941 14.705108 8.448447 10.014899 32 H 2.775943 2.365764 6.077553 3.304108 4.076249 33 H 3.336555 3.903168 7.419749 2.567139 2.075235 34 H 3.342407 2.315223 6.388815 3.352288 2.059571 35 H 4.387237 4.972920 6.948345 2.531346 5.200816 36 H 4.788421 3.935586 5.469962 3.112596 5.151752 37 H 3.828420 4.638671 7.093520 3.848326 5.928571 38 H 5.213353 4.583505 6.352664 0.972432 2.489902 39 H 6.456330 4.491545 4.493567 2.327631 3.852562 40 H 6.947505 2.570584 2.608060 5.835946 5.082161 41 H 8.350632 5.191191 2.597330 4.752527 5.396527 42 H 5.819445 3.141932 5.825377 4.845641 2.128205 43 H 2.452851 6.813746 11.103344 6.151751 6.680138 44 H 8.044369 6.183157 6.756134 4.635477 3.129852 45 H 4.440705 8.713803 12.665938 7.041148 8.076672 46 H 4.896770 7.383316 10.108336 3.878893 5.884734 47 H 6.781882 10.856898 14.516533 8.491942 9.724626 48 H 7.107953 9.841427 12.363968 6.144568 8.018115 6 7 8 9 10 6 N 0.000000 7 N 5.128791 0.000000 8 N 6.977091 2.255001 0.000000 9 N 7.611966 10.690396 12.759210 0.000000 10 C 3.201987 2.981199 4.423806 10.330252 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546751 2.429837 3.603241 10.345023 1.548969 13 C 4.651253 3.361882 4.202524 11.777023 1.536031 14 C 3.033962 5.406777 6.925941 10.125852 2.553597 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508875 4.202346 4.384151 12.882474 2.574552 17 C 5.474631 3.648180 4.514175 12.164913 2.548105 18 C 1.379164 6.025086 7.798715 6.864970 4.409806 19 C 6.841744 5.097174 4.855255 14.181163 3.864370 20 C 6.814173 4.637999 4.972140 13.521398 3.842375 21 C 6.045353 2.199915 1.323248 12.291796 3.533651 22 C 2.313953 6.501251 7.981569 7.766926 4.790918 23 C 7.380049 5.253956 5.111444 14.447261 4.328620 24 C 2.457777 6.734995 8.664391 5.389479 5.513615 25 C 6.438981 1.321936 1.355270 11.794982 4.084959 26 C 3.735787 7.970174 9.815312 4.831764 6.816748 27 C 2.840066 6.456629 8.560130 4.832805 5.542938 28 C 4.873356 8.815540 10.740578 3.509202 7.909236 29 C 4.222727 7.469121 9.602463 3.510193 6.836706 30 C 5.068972 8.593175 10.644506 2.595228 7.918909 31 C 6.470232 9.723439 11.790427 1.159907 9.240186 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958302 2.719632 4.199308 9.358106 2.164170 34 H 3.984488 3.304807 3.917192 10.987719 2.197616 35 H 2.806591 5.333232 7.109625 9.343491 2.828948 36 H 4.067802 5.511706 6.830688 11.088599 2.770945 37 H 3.275206 6.411635 7.883535 10.193947 3.500334 38 H 3.767303 1.994491 4.084703 9.645664 1.934833 39 H 5.244923 3.546442 4.833608 11.460808 2.712247 40 H 7.577529 5.918594 5.380267 15.024182 4.726070 41 H 7.553716 5.223282 5.576265 13.927971 4.711129 42 H 6.370310 3.227705 2.152409 12.887465 3.924277 43 H 3.356420 7.349205 8.728591 7.731821 5.807142 44 H 7.161174 2.101088 2.150113 11.994382 4.924054 45 H 4.090994 8.427734 10.126032 5.633784 7.124798 46 H 2.470222 5.641804 7.812040 5.650901 4.739339 47 H 5.836340 9.796695 11.662150 3.491277 8.897579 48 H 4.855122 7.553113 9.741050 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843073 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406968 5.888881 4.292911 2.217589 19 C 4.448665 4.387792 2.448884 4.865582 5.831362 20 C 4.742549 4.799643 2.438428 4.687726 6.166937 21 C 4.829151 2.528576 3.455772 6.032742 5.411968 22 C 3.915522 4.547900 6.180640 4.770632 2.436396 23 C 5.075024 5.074524 2.792690 5.195453 6.528464 24 C 4.940211 5.517370 7.019199 5.351654 3.585572 25 C 5.612378 3.474718 4.082217 6.531043 6.171329 26 C 6.159806 6.697129 8.324845 6.588081 4.722601 27 C 5.223605 5.702521 7.005812 5.439297 4.124995 28 C 7.353194 7.809788 9.421983 7.673051 5.972285 29 C 6.584909 6.972277 8.273936 6.707048 5.509740 30 C 7.536857 7.930509 9.400821 7.725773 6.302171 31 C 8.917548 9.253826 10.702387 9.039722 7.719359 32 H 1.093468 2.822025 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864095 4.224505 3.068258 35 H 2.166967 4.188972 3.543381 1.090504 2.754197 36 H 2.171127 4.245857 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726413 38 H 3.224087 2.423409 2.714978 3.778763 3.754287 39 H 3.750655 3.881730 2.129998 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647788 6.474507 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986647 2.864443 3.751618 6.271706 5.565990 43 H 4.950511 5.418661 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880295 7.254506 7.021403 45 H 6.338988 6.915982 8.606232 6.862054 4.846492 46 H 4.579270 5.054871 6.143983 4.723235 3.723813 47 H 8.289084 8.736020 10.413645 8.629515 6.866354 48 H 7.051657 7.371482 8.509385 7.060962 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795513 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150154 6.834374 4.228059 4.783240 22 C 6.653984 7.279242 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768207 1.475717 9.252278 9.141089 25 C 4.679803 4.176695 7.309268 5.291817 4.839187 26 C 9.122450 9.132793 2.510165 10.487819 10.500071 27 C 8.070584 7.526657 2.483628 9.377308 8.904958 28 C 10.311124 10.121039 3.780564 11.669258 11.501257 29 C 9.388994 8.691895 3.763270 10.677545 10.058606 30 C 10.432045 9.925716 4.269778 11.757015 11.303141 31 C 11.779583 11.144976 5.705075 13.089565 12.511973 32 H 2.752653 3.847536 4.310249 3.981529 4.817570 33 H 4.137885 4.472833 3.614611 5.461303 5.724953 34 H 2.924117 4.162140 4.691569 4.203938 5.160134 35 H 4.569070 3.833383 4.108216 5.591180 4.990703 36 H 3.382819 3.002417 5.356049 4.169239 3.852653 37 H 4.562528 4.628515 4.322235 5.530364 5.582847 38 H 3.997691 2.875657 4.910854 5.046243 4.189727 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408185 4.635779 7.084801 4.055949 5.149450 43 H 7.571038 8.316339 2.212137 8.915891 9.573272 44 H 5.564338 4.715875 8.036228 6.059587 5.269557 45 H 9.261016 9.534277 2.740454 10.626897 10.874321 46 H 7.292850 6.555294 2.672250 8.557467 7.925291 47 H 11.250942 11.156317 4.655166 12.616706 12.534242 48 H 9.713958 8.762347 4.630497 10.948704 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794005 8.842632 0.000000 24 C 7.836950 2.538235 9.782028 0.000000 25 C 2.090758 7.714246 5.337650 8.011833 0.000000 26 C 8.962227 3.032470 11.089393 1.400410 9.214465 27 C 7.904851 3.763394 9.719285 1.400180 7.717807 28 C 9.991615 4.412566 12.187476 2.421603 10.032177 29 C 9.051658 4.946520 10.949370 2.421763 8.671775 30 C 10.032956 5.208665 12.125539 2.794252 9.787127 31 C 11.264391 6.620029 13.397121 4.229573 10.866931 32 H 4.832400 4.221651 4.844492 5.693783 5.970315 33 H 3.239830 3.839522 6.111256 4.610139 3.884120 34 H 2.644985 4.512840 5.148844 5.949111 4.135964 35 H 6.342227 4.879198 5.738592 4.915890 6.512684 36 H 6.020582 5.792046 4.340015 6.411932 6.495226 37 H 6.910549 4.657973 5.956821 5.393530 7.551830 38 H 3.706197 5.655066 5.089513 5.584825 3.186870 39 H 4.601346 7.259728 3.369524 7.387658 4.190743 40 H 4.716436 8.514387 2.161245 9.971984 6.020269 41 H 5.589517 9.419017 2.144021 9.810779 5.315663 42 H 1.080335 6.930129 4.875695 8.206716 3.150129 43 H 7.622421 1.079864 9.812705 2.942943 8.518554 44 H 3.134926 8.552258 5.900719 8.602988 1.080376 45 H 9.178666 2.745578 11.343459 2.162023 9.655682 46 H 7.215333 4.024586 8.804390 2.146265 6.909415 47 H 10.891896 5.076197 13.183342 3.404404 10.994697 48 H 9.318882 5.884795 11.090366 3.404816 8.700862 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073922 7.526061 8.390385 33 H 5.750905 4.818791 6.824270 6.056712 6.956185 34 H 7.015417 6.353425 8.221971 7.663041 8.508059 35 H 6.210137 4.757928 7.160882 5.938363 7.045189 36 H 7.669183 6.419485 8.737459 7.657849 8.733870 37 H 6.493482 5.652918 7.607467 6.899561 7.785952 38 H 6.944187 5.172113 7.784656 6.247523 7.483245 39 H 8.780656 6.968224 9.661186 8.040835 9.333632 40 H 11.149560 10.204543 12.379718 11.532015 12.556117 41 H 11.192496 9.447381 12.120999 10.522470 11.817602 42 H 9.263710 8.440823 10.375453 9.645401 10.549630 43 H 2.930445 4.299414 4.259050 5.300298 5.283871 44 H 9.809238 8.158518 10.519609 8.993264 10.147706 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270218 3.313881 0.000000 34 H 9.872164 2.594750 1.778499 0.000000 35 H 8.294522 3.058488 4.278973 4.728825 0.000000 36 H 10.021377 2.493457 4.742653 4.532192 1.775994 37 H 9.104877 2.475121 4.897099 4.856680 1.774472 38 H 8.649786 4.034890 2.569639 3.478566 3.478434 39 H 10.483968 4.302102 4.508540 4.618771 3.515517 40 H 13.915355 4.512835 6.141362 4.679015 6.467921 41 H 12.962924 5.792886 6.572440 6.160343 5.545469 42 H 11.829406 4.755469 3.633465 2.541230 6.740819 43 H 6.623978 5.157245 4.670322 5.287187 5.937307 44 H 11.132216 6.907459 4.774197 5.187606 7.119972 45 H 4.583851 6.829562 6.007284 7.069183 6.643102 46 H 4.598123 5.586618 4.273160 5.818279 3.954980 47 H 2.675286 8.948472 7.739553 9.080449 8.161405 48 H 2.675750 8.057727 6.506988 8.166110 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813985 0.000000 39 H 3.143451 4.684448 2.397744 0.000000 40 H 4.979152 6.186092 6.023261 4.948233 0.000000 41 H 4.515216 6.282282 4.737418 2.494678 4.297680 42 H 6.246853 7.042607 4.523127 5.258051 4.312500 43 H 6.830868 5.624811 6.643513 8.317696 9.353750 44 H 7.182729 8.308134 3.710952 4.566095 6.818805 45 H 7.950119 6.656911 7.497096 9.292696 11.200921 46 H 5.626323 5.096681 4.213158 5.940952 9.436968 47 H 9.706066 8.494125 8.831167 10.722209 13.289958 48 H 7.927350 7.346566 6.302317 8.005919 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046259 0.000000 43 H 10.462229 7.600858 0.000000 44 H 5.546840 4.165933 9.359536 0.000000 45 H 11.636225 9.358140 2.296368 10.332117 0.000000 46 H 8.423867 7.820492 4.765314 7.320250 4.294493 47 H 13.174208 11.229173 4.716388 11.492267 2.455403 48 H 10.457916 10.006317 6.316235 8.899102 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691457269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270176662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003120 -0.000002055 2 9 0.000000340 -0.000002057 -0.000000428 3 9 -0.000000331 0.000001776 0.000000293 4 8 -0.000000313 0.000001541 0.000000411 5 7 0.000000178 -0.000000815 0.000003102 6 7 0.000000008 -0.000000401 -0.000001507 7 7 0.000000004 0.000000577 0.000003728 8 7 0.000000152 -0.000000731 0.000005037 9 7 -0.000000274 0.000001810 -0.000000376 10 6 0.000000012 0.000000224 0.000000182 11 6 0.000000091 -0.000000404 -0.000001545 12 6 0.000000162 -0.000001196 0.000001305 13 6 -0.000000116 0.000000520 0.000000223 14 6 -0.000000219 0.000001036 -0.000002816 15 6 0.000000118 -0.000001127 -0.000001697 16 6 0.000000128 -0.000000536 -0.000000136 17 6 -0.000000389 0.000002145 0.000000423 18 6 0.000000216 -0.000001310 -0.000001511 19 6 -0.000000024 -0.000000176 -0.000000083 20 6 -0.000000368 0.000002574 0.000000502 21 6 0.000000327 -0.000001576 0.000003737 22 6 0.000000453 -0.000002950 -0.000001913 23 6 -0.000000169 0.000001369 0.000000348 24 6 0.000000096 -0.000000703 -0.000001316 25 6 -0.000000012 0.000000561 0.000004967 26 6 0.000000221 -0.000001608 -0.000001723 27 6 -0.000000171 0.000000847 -0.000000667 28 6 0.000000154 -0.000000929 -0.000001469 29 6 -0.000000223 0.000001501 -0.000000470 30 6 -0.000000094 0.000000598 -0.000000850 31 6 -0.000000247 0.000001271 -0.000000532 32 1 0.000000198 -0.000001273 -0.000001994 33 1 0.000000230 -0.000001346 0.000001459 34 1 0.000000398 -0.000002343 0.000000933 35 1 -0.000000369 0.000001955 -0.000002450 36 1 -0.000000309 0.000001580 -0.000002797 37 1 -0.000000181 0.000000624 -0.000004017 38 1 -0.000000186 0.000001619 0.000001729 39 1 -0.000000435 0.000003083 0.000000694 40 1 0.000000184 -0.000001110 -0.000000249 41 1 -0.000000611 0.000003802 0.000000759 42 1 0.000000474 -0.000002623 0.000003338 43 1 0.000000607 -0.000003951 -0.000002077 44 1 -0.000000132 0.000001461 0.000005909 45 1 0.000000391 -0.000002727 -0.000002291 46 1 -0.000000246 0.000001483 -0.000000382 47 1 0.000000222 -0.000001589 -0.000001806 48 1 -0.000000426 0.000002641 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000036 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= -1.18D-11 DEPred=-3.59D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00203 0.00296 0.00339 0.00480 0.00607 Eigenvalues --- 0.00837 0.00983 0.01194 0.01481 0.01509 Eigenvalues --- 0.01739 0.01873 0.01961 0.02091 0.02105 Eigenvalues --- 0.02151 0.02166 0.02182 0.02196 0.02208 Eigenvalues --- 0.02212 0.02214 0.02225 0.02249 0.02262 Eigenvalues --- 0.02275 0.02285 0.02294 0.02336 0.02477 Eigenvalues --- 0.02515 0.02717 0.02787 0.03688 0.03929 Eigenvalues --- 0.04949 0.05188 0.05312 0.05568 0.05617 Eigenvalues --- 0.05682 0.05934 0.06508 0.06544 0.06937 Eigenvalues --- 0.07720 0.08227 0.08406 0.09306 0.12368 Eigenvalues --- 0.14416 0.15225 0.15446 0.15900 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16029 0.16068 0.16165 0.16352 0.17112 Eigenvalues --- 0.17529 0.19562 0.20274 0.21983 0.22082 Eigenvalues --- 0.22781 0.23023 0.23293 0.23953 0.23991 Eigenvalues --- 0.24219 0.24769 0.24843 0.24966 0.25128 Eigenvalues --- 0.25391 0.25859 0.26168 0.26708 0.27325 Eigenvalues --- 0.28611 0.29106 0.29797 0.30563 0.32000 Eigenvalues --- 0.32538 0.32777 0.33282 0.34514 0.34548 Eigenvalues --- 0.34601 0.34698 0.34841 0.34904 0.35085 Eigenvalues --- 0.35473 0.35488 0.35550 0.35643 0.35658 Eigenvalues --- 0.35704 0.35735 0.36007 0.36066 0.36249 Eigenvalues --- 0.36332 0.40347 0.41621 0.42082 0.42706 Eigenvalues --- 0.42990 0.43514 0.44449 0.45897 0.46464 Eigenvalues --- 0.46758 0.46857 0.47388 0.47796 0.47818 Eigenvalues --- 0.48170 0.49223 0.49403 0.50193 0.51952 Eigenvalues --- 0.52415 0.53537 0.54927 0.56440 0.61153 Eigenvalues --- 0.64277 0.65441 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.05427540D-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: 0.61510 0.38490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.193259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705511 2.595690 2 9 0 -3.549866 -0.990151 1.769161 3 9 0 -6.992500 -0.954783 -1.395909 4 8 0 -0.814895 0.233617 -1.268198 5 7 0 -2.115232 2.018406 0.699911 6 7 0 1.554684 -1.054358 0.250363 7 7 0 -1.846384 2.725123 -0.422533 8 7 0 -3.654832 3.571686 0.625263 9 7 0 8.629493 0.996572 -1.668696 10 6 0 -1.513366 -0.223572 -0.136417 11 6 0 -0.879278 -1.582869 0.286747 12 6 0 -1.363361 0.816526 1.001564 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818247 -2.562400 -0.889779 15 6 0 0.488381 -1.411228 0.896979 16 6 0 -3.943182 -0.800843 0.488939 17 6 0 -3.470800 -0.251707 -1.767521 18 6 0 2.657455 -0.985960 1.075779 19 6 0 -5.286568 -0.982335 0.210829 20 6 0 -4.810215 -0.423484 -2.099747 21 6 0 -3.199297 2.529221 1.301089 22 6 0 2.415495 -1.303169 2.383782 23 6 0 -5.696054 -0.785863 -1.098652 24 6 0 3.952197 -0.574304 0.499653 25 6 0 -2.796621 3.644124 -0.421152 26 6 0 5.150547 -0.725488 1.208348 27 6 0 3.987700 -0.017284 -0.784470 28 6 0 6.355416 -0.321144 0.656535 29 6 0 5.187304 0.388551 -1.347604 30 6 0 6.376837 0.239159 -0.626067 31 6 0 7.622647 0.657805 -1.202992 32 1 0 -1.531807 -1.999884 1.058741 33 1 0 -0.308659 1.079697 1.102052 34 1 0 -1.729326 0.428585 1.951062 35 1 0 -0.158115 -2.178118 -1.668080 36 1 0 -1.813808 -2.713990 -1.313569 37 1 0 -0.436515 -3.528269 -0.550791 38 1 0 -1.009719 1.181088 -1.368022 39 1 0 -2.757248 0.025063 -2.533753 40 1 0 -5.983812 -1.264703 0.989143 41 1 0 -5.164367 -0.280468 -3.113276 42 1 0 -3.607961 2.119664 2.213438 43 1 0 3.100204 -1.310061 3.218786 44 1 0 -2.865144 4.390462 -1.199288 45 1 0 5.151557 -1.173566 2.195756 46 1 0 3.060970 0.095175 -1.334458 47 1 0 7.278860 -0.442918 1.211004 48 1 0 5.206623 0.821548 -2.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601447 4.266524 6.292171 0.000000 5 N 5.072897 3.500413 6.084412 2.958007 0.000000 6 N 2.560173 5.326097 8.704855 3.095127 4.807522 7 N 5.961432 4.637741 6.400913 2.826079 1.353370 8 N 7.157584 4.704241 5.976127 4.774217 2.188291 9 N 9.348761 12.810258 15.745757 9.483615 11.050048 10 C 3.851405 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371602 2.391991 3.829814 12 C 3.662628 2.938383 6.369664 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921325 4.123551 6.400157 2.821510 5.019270 15 C 1.745436 4.152764 7.837683 3.015300 4.310456 16 C 5.233183 1.352592 3.588132 3.734143 3.366612 17 C 6.249747 3.613817 3.610372 2.745669 3.616518 18 C 2.534640 6.245929 9.961518 4.363348 5.652082 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397920 4.108289 2.353728 4.133502 4.589537 21 C 5.940787 3.567628 5.813818 4.190037 1.340725 22 C 1.715843 6.005104 10.144842 5.112151 5.864791 23 C 7.495835 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620074 11.114150 5.148126 6.601208 25 C 7.097650 5.180864 6.301230 4.034388 2.089026 26 C 4.706722 8.722485 12.421285 6.529905 7.783252 27 C 4.968616 8.017630 11.037099 4.833410 6.602514 28 C 6.080643 9.990001 13.519649 7.444845 8.787904 29 C 6.287032 9.378336 12.253755 6.004723 7.757305 30 C 6.760105 10.285318 13.444603 7.220344 8.777197 31 C 8.191298 11.677949 14.705107 8.448449 10.014917 32 H 2.775943 2.365759 6.077558 3.304109 4.076248 33 H 3.336544 3.903169 7.419748 2.567141 2.075234 34 H 3.342404 2.315225 6.388813 3.352288 2.059571 35 H 4.387240 4.972913 6.948342 2.531350 5.200818 36 H 4.788424 3.935574 5.469958 3.112599 5.151751 37 H 3.828426 4.638661 7.093518 3.848328 5.928571 38 H 5.213342 4.583508 6.352668 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327630 3.852556 40 H 6.947509 2.570584 2.608060 5.835946 5.082163 41 H 8.350634 5.191191 2.597330 4.752527 5.396522 42 H 5.819446 3.141928 5.825352 4.845636 2.128205 43 H 2.452851 6.813750 11.103348 6.151745 6.680135 44 H 8.044359 6.183165 6.756136 4.635475 3.129852 45 H 4.440704 8.713804 12.665941 7.041142 8.076661 46 H 4.896771 7.383328 10.108336 3.878902 5.884772 47 H 6.781882 10.856901 14.516533 8.491938 9.724624 48 H 7.107955 9.841439 12.363966 6.144575 8.018152 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611966 10.690407 12.759235 0.000000 10 C 3.201990 2.981202 4.423801 10.330257 0.000000 11 C 2.490947 4.471820 5.864106 10.044600 1.558469 12 C 3.546760 2.429836 3.603241 10.345039 1.548969 13 C 4.651254 3.361888 4.202516 11.777026 1.536031 14 C 3.033960 5.406781 6.925935 10.125847 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508877 4.202355 4.384147 12.882478 2.574552 17 C 5.474632 3.648183 4.514158 12.164911 2.548105 18 C 1.379164 6.025084 7.798722 6.864970 4.409807 19 C 6.841746 5.097182 4.855248 14.181165 3.864370 20 C 6.814173 4.638003 4.972120 13.521394 3.842375 21 C 6.045362 2.199915 1.323248 12.291823 3.533646 22 C 2.313953 6.501243 7.981571 7.766927 4.790916 23 C 7.380050 5.253962 5.111429 14.447260 4.328620 24 C 2.457777 6.734997 8.664404 5.389479 5.513617 25 C 6.438985 1.321936 1.355270 11.794998 4.084958 26 C 3.735789 7.970165 9.815314 4.831764 6.816747 27 C 2.840064 6.456649 8.560160 4.832805 5.542946 28 C 4.873357 8.815535 10.740585 3.509203 7.909237 29 C 4.222725 7.469142 9.602495 3.510193 6.836713 30 C 5.068972 8.593184 10.644526 2.595228 7.918913 31 C 6.470232 9.723448 11.790451 1.159907 9.240191 32 H 3.327751 4.961736 5.978087 10.939364 2.141034 33 H 2.958314 2.719629 4.199310 9.358126 2.164170 34 H 3.984498 3.304806 3.917193 10.987738 2.197616 35 H 2.806589 5.333237 7.109621 9.343485 2.828948 36 H 4.067800 5.511711 6.830678 11.088594 2.770945 37 H 3.275203 6.411638 7.883529 10.193940 3.500334 38 H 3.767301 1.994493 4.084699 9.645665 1.934833 39 H 5.244923 3.546442 4.833588 11.460804 2.712247 40 H 7.577531 5.918603 5.380263 15.024186 4.726070 41 H 7.553716 5.223284 5.576241 13.927966 4.711129 42 H 6.370321 3.227705 2.152409 12.887497 3.924271 43 H 3.356420 7.349194 8.728593 7.731822 5.807140 44 H 7.161176 2.101088 2.150113 11.994395 4.924053 45 H 4.090997 8.427715 10.126023 5.633784 7.124796 46 H 2.470219 5.641839 7.812082 5.650901 4.739351 47 H 5.836341 9.796683 11.662150 3.491277 8.897578 48 H 4.855120 7.553146 9.741093 3.492709 7.149256 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843067 4.491973 17 C 3.564828 3.640090 1.394835 3.625709 4.911127 18 C 3.672512 4.406975 5.888882 4.292911 2.217589 19 C 4.448665 4.387792 2.448884 4.865577 5.831363 20 C 4.742551 4.799641 2.438428 4.687727 6.166938 21 C 4.829147 2.528576 3.455762 6.032736 5.411970 22 C 3.915522 4.547900 6.180640 4.770634 2.436396 23 C 5.075026 5.074523 2.792690 5.195451 6.528466 24 C 4.940211 5.517380 7.019200 5.351653 3.585573 25 C 5.612377 3.474717 4.082216 6.531042 6.171328 26 C 6.159808 6.697131 8.324845 6.588086 4.722603 27 C 5.223603 5.702544 7.005816 5.439285 4.124994 28 C 7.353196 7.809793 9.421983 7.673054 5.972285 29 C 6.584908 6.972300 8.273940 6.707038 5.509739 30 C 7.536857 7.930524 9.400824 7.725769 6.302171 31 C 8.917548 9.253842 10.702389 9.039718 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623364 34 H 2.745628 1.089025 2.864093 4.224504 3.068262 35 H 2.166967 4.188975 3.543379 1.090504 2.754197 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224086 2.423407 2.714981 3.778767 3.754282 39 H 3.750659 3.881726 2.129997 3.627305 4.936291 40 H 5.162448 5.067568 3.424270 5.647781 6.474508 41 H 5.623024 5.708148 3.422477 5.388870 7.022416 42 H 4.986642 2.864443 3.751603 6.271697 5.565994 43 H 4.950511 5.418659 7.180140 5.814028 3.496090 44 H 6.467816 4.457815 4.880297 7.254506 7.021401 45 H 6.338991 6.915976 8.606231 6.862066 4.846495 46 H 4.579267 5.054904 6.143989 4.723215 3.723811 47 H 8.289086 8.736021 10.413645 8.629521 6.866355 48 H 7.051655 7.371512 8.509390 7.060946 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507460 4.150138 6.834384 4.228048 4.783222 22 C 6.653987 7.279241 1.367493 8.009147 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768207 1.475717 9.252281 9.141088 25 C 4.679807 4.176689 7.309269 5.291819 4.839181 26 C 9.122452 9.132792 2.510165 10.487821 10.500070 27 C 8.070590 7.526656 2.483628 9.377313 8.904956 28 C 10.311127 10.121037 3.780564 11.669260 11.501256 29 C 9.389000 8.691894 3.763270 10.677549 10.058603 30 C 10.432049 9.925715 4.269778 11.757018 11.303139 31 C 11.779587 11.144975 5.705076 13.089568 12.511970 32 H 2.752654 3.847541 4.310249 3.981531 4.817576 33 H 4.137885 4.472832 3.614618 5.461303 5.724952 34 H 2.924116 4.162138 4.691578 4.203936 5.160131 35 H 4.569065 3.833383 4.108215 5.591174 4.990702 36 H 3.382810 3.002421 5.356049 4.169231 3.852655 37 H 4.562522 4.628518 4.322235 5.530359 5.582849 38 H 3.997694 2.875660 4.910847 5.046247 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408171 4.635758 7.084815 4.055929 5.149425 43 H 7.571041 8.316338 2.212137 8.915894 9.573272 44 H 5.564344 4.715871 8.036226 6.059593 5.269554 45 H 9.261016 9.534276 2.740454 10.626898 10.874321 46 H 7.292857 6.555294 2.672250 8.557472 7.925290 47 H 11.250943 11.156315 4.655166 12.616708 12.534240 48 H 9.713965 8.762347 4.630497 10.948709 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793989 8.842634 0.000000 24 C 7.836966 2.538235 9.782029 0.000000 25 C 2.090758 7.714241 5.337649 8.011839 0.000000 26 C 8.962233 3.032469 11.089393 1.400410 9.214459 27 C 7.904882 3.763396 9.719285 1.400180 7.717831 28 C 9.991625 4.412565 12.187477 2.421604 10.032176 29 C 9.051691 4.946522 10.949370 2.421763 8.671801 30 C 10.032979 5.208666 12.125540 2.794253 9.787140 31 C 11.264416 6.620029 13.397121 4.229573 10.866946 32 H 4.832395 4.221651 4.844496 5.693783 5.970314 33 H 3.239833 3.839519 6.111255 4.610152 3.884120 34 H 2.644986 4.512844 5.148841 5.949125 4.135965 35 H 6.342223 4.879199 5.738588 4.915888 6.512683 36 H 6.020571 5.792048 4.340011 6.411930 6.495224 37 H 6.910544 4.657977 5.956819 5.393528 7.551829 38 H 3.706193 5.655056 5.089518 5.584821 3.186868 39 H 4.601329 7.259726 3.369525 7.387655 4.190732 40 H 4.716429 8.514392 2.161245 9.971988 6.020274 41 H 5.589497 9.419017 2.144021 9.810777 5.315654 42 H 1.080335 6.930139 4.875670 8.206736 3.150129 43 H 7.622425 1.079864 9.812707 2.942944 8.518547 44 H 3.134926 8.552250 5.900721 8.602990 1.080376 45 H 9.178661 2.745575 11.343461 2.162023 9.655665 46 H 7.215374 4.024588 8.804391 2.146265 6.909453 47 H 10.891901 5.076195 13.183343 3.404404 10.994688 48 H 9.318924 5.884797 11.090366 3.404816 8.700900 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390384 33 H 5.750906 4.818821 6.824276 6.056741 6.956203 34 H 7.015423 6.353449 8.221980 7.663066 8.508076 35 H 6.210142 4.757914 7.160885 5.938350 7.045184 36 H 7.669188 6.419475 8.737462 7.657838 8.733866 37 H 6.493490 5.652902 7.607471 6.899546 7.785946 38 H 6.944177 5.172120 7.784649 6.247530 7.483244 39 H 8.780653 6.968221 9.661183 8.040832 9.333628 40 H 11.149563 10.204549 12.379721 11.532020 12.556121 41 H 11.192495 9.447377 12.120996 10.522466 11.817598 42 H 9.263722 8.440856 10.375470 9.645437 10.549658 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809228 8.158539 10.519603 8.993287 10.147715 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270238 3.313878 0.000000 34 H 9.872183 2.594747 1.778499 0.000000 35 H 8.294517 3.058488 4.278979 4.728826 0.000000 36 H 10.021372 2.493457 4.742653 4.532188 1.775994 37 H 9.104871 2.475120 4.897101 4.856678 1.774472 38 H 8.649786 4.034890 2.569636 3.478565 3.478438 39 H 10.483964 4.302108 4.508539 4.618768 3.515522 40 H 13.915359 4.512836 6.141362 4.679013 6.467914 41 H 12.962919 5.792893 6.572438 6.160340 5.545470 42 H 11.829436 4.755461 3.633469 2.541231 6.740812 43 H 6.623979 5.157245 4.670317 5.287190 5.937308 44 H 11.132227 6.907459 4.774195 5.187606 7.119973 45 H 4.583851 6.829565 6.007274 7.069181 6.643114 46 H 4.598123 5.586616 4.273203 5.818311 3.954955 47 H 2.675286 8.948474 7.739553 9.080453 8.161412 48 H 2.675750 8.057725 6.507026 8.166140 6.183170 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143460 4.684454 2.397745 0.000000 40 H 4.979142 6.186084 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737421 2.494678 4.297680 42 H 6.246837 7.042598 4.523123 5.258031 4.312483 43 H 6.830869 5.624815 6.643501 8.317693 9.353755 44 H 7.182729 8.308134 3.710950 4.566086 6.818813 45 H 7.950131 6.656928 7.497081 9.292694 11.200923 46 H 5.626304 5.096654 4.213175 5.940950 9.436974 47 H 9.706073 8.494135 8.831156 10.722205 13.289960 48 H 7.927334 7.346544 6.302331 8.005916 11.860433 41 42 43 44 45 41 H 0.000000 42 H 6.046232 0.000000 43 H 10.462228 7.600870 0.000000 44 H 5.546833 4.165933 9.359526 0.000000 45 H 11.636225 9.358142 2.296360 10.332096 0.000000 46 H 8.423863 7.820534 4.765319 7.320286 4.294493 47 H 13.174206 11.229184 4.716385 11.492253 2.455402 48 H 10.457910 10.006362 6.316239 8.899139 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690635226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269354461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3244 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000487 -0.000003160 -0.000002084 2 9 0.000000335 -0.000002076 -0.000000360 3 9 -0.000000262 0.000001769 0.000000314 4 8 -0.000000211 0.000001500 0.000000567 5 7 0.000000206 -0.000000768 0.000002896 6 7 0.000000133 -0.000000302 -0.000001499 7 7 -0.000000175 0.000000470 0.000003585 8 7 0.000000260 -0.000000672 0.000005154 9 7 -0.000000174 0.000001859 -0.000000401 10 6 -0.000000004 0.000000171 0.000000058 11 6 0.000000049 -0.000000370 -0.000001650 12 6 0.000000218 -0.000001235 0.000001338 13 6 -0.000000068 0.000000604 0.000000187 14 6 -0.000000211 0.000001055 -0.000002792 15 6 0.000000034 -0.000001171 -0.000001584 16 6 0.000000078 -0.000000540 -0.000000061 17 6 -0.000000387 0.000002141 0.000000404 18 6 0.000000275 -0.000001354 -0.000001506 19 6 -0.000000017 -0.000000170 -0.000000054 20 6 -0.000000375 0.000002563 0.000000535 21 6 0.000000228 -0.000001472 0.000003803 22 6 0.000000415 -0.000002938 -0.000002001 23 6 -0.000000229 0.000001409 0.000000226 24 6 0.000000031 -0.000000704 -0.000001353 25 6 0.000000096 0.000000471 0.000004997 26 6 0.000000230 -0.000001606 -0.000001773 27 6 -0.000000102 0.000000870 -0.000000659 28 6 0.000000171 -0.000000889 -0.000001698 29 6 -0.000000121 0.000001523 -0.000000325 30 6 0.000000025 0.000000644 -0.000000875 31 6 -0.000000614 0.000001124 -0.000000390 32 1 0.000000168 -0.000001270 -0.000001973 33 1 0.000000260 -0.000001340 0.000001461 34 1 0.000000377 -0.000002358 0.000000989 35 1 -0.000000353 0.000001969 -0.000002472 36 1 -0.000000298 0.000001578 -0.000002791 37 1 -0.000000165 0.000000637 -0.000004026 38 1 -0.000000255 0.000001628 0.000001732 39 1 -0.000000481 0.000003026 0.000000672 40 1 0.000000171 -0.000001085 -0.000000247 41 1 -0.000000585 0.000003771 0.000000777 42 1 0.000000504 -0.000002594 0.000003364 43 1 0.000000599 -0.000003943 -0.000002059 44 1 -0.000000160 0.000001451 0.000005912 45 1 0.000000411 -0.000002811 -0.000002289 46 1 -0.000000260 0.000001550 -0.000000357 47 1 0.000000202 -0.000001661 -0.000001829 48 1 -0.000000453 0.000002709 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005912 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000081 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -1.55D-11 DEPred=-1.19D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00302 0.00376 0.00521 0.00646 Eigenvalues --- 0.00842 0.00999 0.01181 0.01497 0.01510 Eigenvalues --- 0.01742 0.01882 0.01967 0.02095 0.02106 Eigenvalues --- 0.02151 0.02166 0.02186 0.02196 0.02209 Eigenvalues --- 0.02213 0.02217 0.02225 0.02249 0.02261 Eigenvalues --- 0.02275 0.02285 0.02299 0.02339 0.02475 Eigenvalues --- 0.02516 0.02740 0.02787 0.03810 0.03952 Eigenvalues --- 0.04955 0.05137 0.05342 0.05604 0.05618 Eigenvalues --- 0.05686 0.05985 0.06531 0.06550 0.06939 Eigenvalues --- 0.07708 0.08250 0.08330 0.09308 0.12347 Eigenvalues --- 0.14496 0.15048 0.15416 0.15904 0.15976 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16074 0.16167 0.16351 0.17119 Eigenvalues --- 0.17515 0.19479 0.20593 0.21983 0.22158 Eigenvalues --- 0.22777 0.23164 0.23273 0.23936 0.24014 Eigenvalues --- 0.24229 0.24773 0.24849 0.24967 0.25135 Eigenvalues --- 0.25393 0.25862 0.26170 0.26714 0.27469 Eigenvalues --- 0.28613 0.29183 0.29820 0.30434 0.32008 Eigenvalues --- 0.32563 0.32702 0.33596 0.34514 0.34547 Eigenvalues --- 0.34591 0.34698 0.34786 0.34894 0.35106 Eigenvalues --- 0.35475 0.35489 0.35549 0.35640 0.35668 Eigenvalues --- 0.35710 0.35746 0.36003 0.36063 0.36252 Eigenvalues --- 0.36347 0.40265 0.41605 0.42083 0.42684 Eigenvalues --- 0.43061 0.43513 0.44585 0.45912 0.46573 Eigenvalues --- 0.46622 0.46809 0.47405 0.47802 0.47808 Eigenvalues --- 0.48166 0.49275 0.49661 0.50211 0.51929 Eigenvalues --- 0.52403 0.53534 0.54870 0.56425 0.61229 Eigenvalues --- 0.64158 0.65611 1.28266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.74683893D-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: 0.25874 0.74126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 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-3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 0.00000 0.00404 D89 -2.92712 0.00000 0.00001 -0.00000 0.00001 -2.92710 D90 0.21614 0.00000 0.00001 0.00000 0.00001 0.21616 D91 0.22933 0.00000 0.00001 -0.00000 0.00001 0.22934 D92 -2.91059 0.00000 0.00001 0.00000 0.00001 -2.91058 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 -0.00000 0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-2.588447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705521 2.595688 2 9 0 -3.549863 -0.990138 1.769166 3 9 0 -6.992504 -0.954781 -1.395898 4 8 0 -0.814896 0.233608 -1.268206 5 7 0 -2.115224 2.018407 0.699902 6 7 0 1.554683 -1.054361 0.250362 7 7 0 -1.846382 2.725117 -0.422548 8 7 0 -3.654817 3.571693 0.625260 9 7 0 8.629488 0.996592 -1.668684 10 6 0 -1.513365 -0.223575 -0.136422 11 6 0 -0.879279 -1.582873 0.286745 12 6 0 -1.363355 0.816526 1.001555 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818250 -2.562406 -0.889779 15 6 0 0.488380 -1.411233 0.896977 16 6 0 -3.943182 -0.800836 0.488943 17 6 0 -3.470803 -0.251716 -1.767521 18 6 0 2.657453 -0.985964 1.075778 19 6 0 -5.286569 -0.982327 0.210837 20 6 0 -4.810219 -0.423492 -2.099743 21 6 0 -3.199282 2.529229 1.301087 22 6 0 2.415494 -1.303178 2.383780 23 6 0 -5.696057 -0.785862 -1.098645 24 6 0 3.952195 -0.574304 0.499655 25 6 0 -2.796615 3.644122 -0.421162 26 6 0 5.150546 -0.725503 1.208344 27 6 0 3.987695 -0.017265 -0.784460 28 6 0 6.355415 -0.321154 0.656533 29 6 0 5.187299 0.388575 -1.347591 30 6 0 6.376834 0.239169 -0.626061 31 6 0 7.622642 0.657820 -1.202982 32 1 0 -1.531810 -1.999885 1.058740 33 1 0 -0.308652 1.079695 1.102039 34 1 0 -1.729317 0.428588 1.951056 35 1 0 -0.158116 -2.178128 -1.668080 36 1 0 -1.813811 -2.713995 -1.313569 37 1 0 -0.436520 -3.528276 -0.550789 38 1 0 -1.009721 1.181078 -1.368034 39 1 0 -2.757252 0.025048 -2.533756 40 1 0 -5.983812 -1.264689 0.989154 41 1 0 -5.164373 -0.280481 -3.113273 42 1 0 -3.607940 2.119678 2.213441 43 1 0 3.100203 -1.310071 3.218785 44 1 0 -2.865141 4.390457 -1.199301 45 1 0 5.151557 -1.173596 2.195744 46 1 0 3.060963 0.095205 -1.334444 47 1 0 7.278860 -0.442939 1.210998 48 1 0 5.206616 0.821588 -2.341241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601452 4.266524 6.292171 0.000000 5 N 5.072902 3.500408 6.084413 2.958008 0.000000 6 N 2.560173 5.326094 8.704854 3.095128 4.807515 7 N 5.961440 4.637734 6.400909 2.826079 1.353370 8 N 7.157587 4.704237 5.976136 4.774221 2.188291 9 N 9.348760 12.810250 15.745759 9.483613 11.050030 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371602 2.391991 3.829814 12 C 3.662633 2.938381 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123558 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015303 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245925 9.961517 4.363350 5.652077 19 C 6.540923 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589540 21 C 5.940788 3.567625 5.813827 4.190040 1.340725 22 C 1.715843 6.005100 10.144840 5.112155 5.864791 23 C 7.495832 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620069 11.114149 5.148127 6.601198 25 C 7.097656 5.180858 6.301230 4.034390 2.089026 26 C 4.706722 8.722481 12.421284 6.529907 7.783249 27 C 4.968615 8.017623 11.037099 4.833407 6.602493 28 C 6.080643 9.989996 13.519649 7.444847 8.787898 29 C 6.287032 9.378328 12.253756 6.004720 7.757282 30 C 6.760105 10.285311 13.444603 7.220343 8.777181 31 C 8.191297 11.677941 14.705108 8.448447 10.014899 32 H 2.775942 2.365763 6.077555 3.304109 4.076249 33 H 3.336552 3.903168 7.419748 2.567140 2.075234 34 H 3.342405 2.315223 6.388815 3.352288 2.059571 35 H 4.387238 4.972919 6.948346 2.531349 5.200818 36 H 4.788422 3.935584 5.469961 3.112596 5.151751 37 H 3.828422 4.638668 7.093519 3.848328 5.928572 38 H 5.213350 4.583506 6.352666 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852560 40 H 6.947506 2.570584 2.608060 5.835946 5.082160 41 H 8.350633 5.191191 2.597330 4.752526 5.396526 42 H 5.819444 3.141927 5.825367 4.845639 2.128205 43 H 2.452851 6.813746 11.103345 6.151750 6.680136 44 H 8.044366 6.183158 6.756134 4.635477 3.129852 45 H 4.440704 8.713802 12.665939 7.041147 8.076667 46 H 4.896770 7.383319 10.108336 3.878895 5.884742 47 H 6.781882 10.856898 14.516533 8.491941 9.724622 48 H 7.107954 9.841429 12.363968 6.144569 8.018122 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977092 2.255001 0.000000 9 N 7.611966 10.690394 12.759212 0.000000 10 C 3.201987 2.981201 4.423804 10.330252 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546752 2.429837 3.603241 10.345024 1.548969 13 C 4.651253 3.361885 4.202521 11.777023 1.536031 14 C 3.033963 5.406780 6.925939 10.125854 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508875 4.202349 4.384148 12.882474 2.574553 17 C 5.474632 3.648182 4.514169 12.164912 2.548105 18 C 1.379164 6.025084 7.798715 6.864970 4.409806 19 C 6.841745 5.097176 4.855251 14.181163 3.864371 20 C 6.814173 4.638001 4.972132 13.521397 3.842375 21 C 6.045355 2.199915 1.323248 12.291799 3.533649 22 C 2.313953 6.501248 7.981569 7.766926 4.790917 23 C 7.380050 5.253958 5.111437 14.447260 4.328620 24 C 2.457777 6.734993 8.664393 5.389479 5.513615 25 C 6.438981 1.321936 1.355270 11.794981 4.084959 26 C 3.735788 7.970169 9.815310 4.831764 6.816747 27 C 2.840066 6.456632 8.560136 4.832805 5.542939 28 C 4.873356 8.815535 10.740577 3.509202 7.909235 29 C 4.222727 7.469123 9.602469 3.510193 6.836707 30 C 5.068972 8.593174 10.644508 2.595228 7.918909 31 C 6.470233 9.723437 11.790429 1.159907 9.240186 32 H 3.327751 4.961735 5.978089 10.939364 2.141034 33 H 2.958304 2.719631 4.199309 9.358107 2.164170 34 H 3.984489 3.304807 3.917192 10.987720 2.197616 35 H 2.806591 5.333236 7.109625 9.343492 2.828949 36 H 4.067802 5.511708 6.830684 11.088600 2.770945 37 H 3.275208 6.411637 7.883533 10.193950 3.500334 38 H 3.767302 1.994493 4.084702 9.645662 1.934833 39 H 5.244923 3.546443 4.833601 11.460807 2.712247 40 H 7.577530 5.918597 5.380263 15.024182 4.726070 41 H 7.553717 5.223283 5.576256 13.927970 4.711129 42 H 6.370312 3.227705 2.152409 12.887469 3.924275 43 H 3.356420 7.349201 8.728591 7.731820 5.807142 44 H 7.161174 2.101088 2.150113 11.994380 4.924054 45 H 4.090995 8.427727 10.126027 5.633784 7.124797 46 H 2.470221 5.641811 7.812050 5.650901 4.739342 47 H 5.836340 9.796688 11.662147 3.491277 8.897577 48 H 4.855122 7.553118 9.741058 3.492709 7.149248 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406969 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865582 5.831362 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547899 6.180639 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517370 7.019199 5.351656 3.585572 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159807 6.697127 8.324844 6.588084 4.722602 27 C 5.223605 5.702525 7.005812 5.439296 4.124995 28 C 7.353195 7.809786 9.421982 7.673054 5.972285 29 C 6.584909 6.972280 8.273936 6.707048 5.509740 30 C 7.536858 7.930510 9.400822 7.725775 6.302171 31 C 8.917548 9.253827 10.702387 9.039724 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778765 3.754286 39 H 3.750656 3.881728 2.129997 3.627301 4.936290 40 H 5.162449 5.067567 3.424270 5.647787 6.474507 41 H 5.623022 5.708150 3.422477 5.388868 7.022416 42 H 4.986645 2.864443 3.751611 6.271702 5.565990 43 H 4.950511 5.418659 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338989 6.915978 8.606232 6.862058 4.846493 46 H 4.579270 5.054877 6.143984 4.723232 3.723813 47 H 8.289085 8.736017 10.413644 8.629519 6.866354 48 H 7.051657 7.371488 8.509386 7.060961 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507463 4.150149 6.834375 4.228053 4.783233 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768207 1.475717 9.252278 9.141089 25 C 4.679804 4.176693 7.309267 5.291816 4.839186 26 C 9.122450 9.132793 2.510165 10.487819 10.500071 27 C 8.070585 7.526657 2.483628 9.377309 8.904958 28 C 10.311124 10.121038 3.780564 11.669258 11.501257 29 C 9.388995 8.691895 3.763270 10.677545 10.058605 30 C 10.432045 9.925716 4.269778 11.757015 11.303141 31 C 11.779583 11.144976 5.705075 13.089565 12.511972 32 H 2.752654 3.847537 4.310249 3.981530 4.817572 33 H 4.137885 4.472832 3.614611 5.461303 5.724953 34 H 2.924116 4.162140 4.691569 4.203937 5.160133 35 H 4.569070 3.833385 4.108217 5.591180 4.990705 36 H 3.382817 3.002418 5.356050 4.169237 3.852653 37 H 4.562526 4.628516 4.322238 5.530362 5.582848 38 H 3.997692 2.875658 4.910851 5.046244 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408178 4.635771 7.084803 4.055940 5.149441 43 H 7.571038 8.316338 2.212137 8.915891 9.573272 44 H 5.564339 4.715874 8.036227 6.059588 5.269556 45 H 9.261015 9.534277 2.740454 10.626896 10.874321 46 H 7.292851 6.555294 2.672250 8.557468 7.925291 47 H 11.250941 11.156316 4.655166 12.616706 12.534242 48 H 9.713959 8.762347 4.630497 10.948705 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836952 2.538235 9.782028 0.000000 25 C 2.090758 7.714244 5.337649 8.011832 0.000000 26 C 8.962226 3.032469 11.089393 1.400410 9.214461 27 C 7.904857 3.763394 9.719285 1.400180 7.717811 28 C 9.991615 4.412565 12.187476 2.421603 10.032173 29 C 9.051664 4.946521 10.949370 2.421763 8.671778 30 C 10.032958 5.208665 12.125539 2.794252 9.787127 31 C 11.264394 6.620028 13.397121 4.229573 10.866930 32 H 4.832398 4.221651 4.844493 5.693783 5.970315 33 H 3.239832 3.839520 6.111255 4.610140 3.884120 34 H 2.644985 4.512839 5.148843 5.949112 4.135965 35 H 6.342227 4.879198 5.738593 4.915891 6.512686 36 H 6.020578 5.792047 4.340015 6.411933 6.495225 37 H 6.910547 4.657975 5.956820 5.393533 7.551831 38 H 3.706196 5.655063 5.089515 5.584822 3.186870 39 H 4.601340 7.259728 3.369525 7.387657 4.190740 40 H 4.716431 8.514388 2.161245 9.971985 6.020269 41 H 5.589510 9.419017 2.144021 9.810779 5.315661 42 H 1.080335 6.930130 4.875684 8.206719 3.150129 43 H 7.622421 1.079864 9.812705 2.942943 8.518551 44 H 3.134926 8.552255 5.900720 8.602986 1.080376 45 H 9.178662 2.745577 11.343459 2.162023 9.655675 46 H 7.215342 4.024587 8.804390 2.146265 6.909423 47 H 10.891894 5.076196 13.183342 3.404404 10.994691 48 H 9.318890 5.884796 11.090366 3.404816 8.700869 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750903 4.818796 6.824268 6.056716 6.956186 34 H 7.015416 6.353429 8.221970 7.663044 8.508060 35 H 6.210139 4.757926 7.160885 5.938362 7.045190 36 H 7.669186 6.419484 8.737462 7.657848 8.733871 37 H 6.493488 5.652918 7.607472 6.899562 7.785955 38 H 6.944182 5.172113 7.784652 6.247523 7.483242 39 H 8.780655 6.968223 9.661185 8.040835 9.333631 40 H 11.149560 10.204544 12.379718 11.532016 12.556117 41 H 11.192496 9.447380 12.120999 10.522470 11.817602 42 H 9.263711 8.440829 10.375455 9.645408 10.549634 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809233 8.158521 10.519604 8.993266 10.147704 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270219 3.313880 0.000000 34 H 9.872165 2.594748 1.778499 0.000000 35 H 8.294524 3.058488 4.278975 4.728825 0.000000 36 H 10.021378 2.493457 4.742652 4.532190 1.775994 37 H 9.104881 2.475120 4.897100 4.856678 1.774472 38 H 8.649783 4.034890 2.569637 3.478565 3.478437 39 H 10.483967 4.302103 4.508540 4.618770 3.515520 40 H 13.915355 4.512835 6.141362 4.679014 6.467921 41 H 12.962923 5.792889 6.572439 6.160342 5.545471 42 H 11.829410 4.755465 3.633467 2.541231 6.740817 43 H 6.623977 5.157245 4.670320 5.287186 5.937307 44 H 11.132214 6.907460 4.774196 5.187606 7.119975 45 H 4.583851 6.829563 6.007279 7.069180 6.643106 46 H 4.598123 5.586618 4.273169 5.818285 3.954975 47 H 2.675286 8.948473 7.739549 9.080446 8.161409 48 H 2.675750 8.057727 6.506995 8.166115 6.183186 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143453 4.684450 2.397744 0.000000 40 H 4.979150 6.186089 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737420 2.494678 4.297680 42 H 6.246847 7.042602 4.523126 5.258044 4.312491 43 H 6.830869 5.624813 6.643509 8.317695 9.353750 44 H 7.182729 8.308135 3.710952 4.566093 6.818806 45 H 7.950124 6.656919 7.497090 9.292695 11.200920 46 H 5.626319 5.096677 4.213161 5.940951 9.436969 47 H 9.706070 8.494132 8.831162 10.722208 13.289957 48 H 7.927348 7.346565 6.302318 8.005918 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462229 7.600860 0.000000 44 H 5.546838 4.165933 9.359532 0.000000 45 H 11.636225 9.358139 2.296365 10.332109 0.000000 46 H 8.423867 7.820502 4.765316 7.320258 4.294493 47 H 13.174208 11.229172 4.716387 11.492259 2.455403 48 H 10.457916 10.006326 6.316236 8.899108 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692107170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270826466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3479. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000492 -0.000003166 -0.000002086 2 9 0.000000332 -0.000002094 -0.000000407 3 9 -0.000000310 0.000001766 0.000000292 4 8 -0.000000227 0.000001517 0.000000540 5 7 0.000000144 -0.000000820 0.000002985 6 7 -0.000000025 -0.000000351 -0.000001458 7 7 0.000000034 0.000000490 0.000003754 8 7 0.000000175 -0.000000697 0.000005108 9 7 -0.000000286 0.000001806 -0.000000363 10 6 -0.000000051 0.000000170 0.000000143 11 6 0.000000035 -0.000000366 -0.000001595 12 6 0.000000192 -0.000001185 0.000001316 13 6 -0.000000110 0.000000570 0.000000214 14 6 -0.000000214 0.000001069 -0.000002778 15 6 0.000000184 -0.000001103 -0.000001705 16 6 0.000000104 -0.000000523 -0.000000148 17 6 -0.000000326 0.000002149 0.000000480 18 6 0.000000183 -0.000001385 -0.000001593 19 6 0.000000033 -0.000000188 -0.000000047 20 6 -0.000000403 0.000002581 0.000000503 21 6 0.000000333 -0.000001583 0.000003713 22 6 0.000000419 -0.000002918 -0.000001874 23 6 -0.000000192 0.000001390 0.000000306 24 6 0.000000108 -0.000000698 -0.000001342 25 6 -0.000000022 0.000000539 0.000004970 26 6 0.000000254 -0.000001551 -0.000001721 27 6 -0.000000144 0.000000822 -0.000000704 28 6 0.000000133 -0.000000918 -0.000001511 29 6 -0.000000225 0.000001484 -0.000000432 30 6 -0.000000110 0.000000591 -0.000000826 31 6 -0.000000236 0.000001264 -0.000000551 32 1 0.000000168 -0.000001265 -0.000001995 33 1 0.000000225 -0.000001341 0.000001456 34 1 0.000000395 -0.000002325 0.000000946 35 1 -0.000000357 0.000001965 -0.000002472 36 1 -0.000000296 0.000001580 -0.000002792 37 1 -0.000000168 0.000000638 -0.000004028 38 1 -0.000000217 0.000001623 0.000001716 39 1 -0.000000489 0.000003049 0.000000670 40 1 0.000000175 -0.000001101 -0.000000257 41 1 -0.000000600 0.000003791 0.000000759 42 1 0.000000480 -0.000002603 0.000003333 43 1 0.000000606 -0.000003943 -0.000002050 44 1 -0.000000139 0.000001463 0.000005906 45 1 0.000000404 -0.000002749 -0.000002287 46 1 -0.000000249 0.000001506 -0.000000366 47 1 0.000000221 -0.000001612 -0.000001816 48 1 -0.000000432 0.000002661 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 2.18D-11 DEPred=-2.59D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00287 0.00348 0.00476 0.00604 Eigenvalues --- 0.00840 0.00978 0.01178 0.01481 0.01498 Eigenvalues --- 0.01744 0.01874 0.01961 0.02087 0.02105 Eigenvalues --- 0.02151 0.02166 0.02176 0.02196 0.02209 Eigenvalues --- 0.02212 0.02215 0.02225 0.02249 0.02261 Eigenvalues --- 0.02275 0.02285 0.02297 0.02337 0.02481 Eigenvalues --- 0.02517 0.02717 0.02787 0.03707 0.03925 Eigenvalues --- 0.04951 0.05157 0.05304 0.05548 0.05617 Eigenvalues --- 0.05681 0.05951 0.06511 0.06544 0.06967 Eigenvalues --- 0.07730 0.08227 0.08366 0.09307 0.12338 Eigenvalues --- 0.14212 0.15150 0.15389 0.15906 0.15978 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16025 0.16071 0.16167 0.16338 0.17117 Eigenvalues --- 0.17524 0.19453 0.20483 0.21892 0.22011 Eigenvalues --- 0.22784 0.22873 0.23279 0.23916 0.23985 Eigenvalues --- 0.24227 0.24754 0.24847 0.24971 0.25147 Eigenvalues --- 0.25303 0.25859 0.26179 0.26701 0.27249 Eigenvalues --- 0.28588 0.29111 0.29757 0.30622 0.31999 Eigenvalues --- 0.32498 0.32780 0.33131 0.34512 0.34548 Eigenvalues --- 0.34602 0.34696 0.34891 0.34899 0.35068 Eigenvalues --- 0.35476 0.35487 0.35542 0.35637 0.35661 Eigenvalues --- 0.35698 0.35732 0.36008 0.36067 0.36204 Eigenvalues --- 0.36419 0.40270 0.41654 0.42080 0.42701 Eigenvalues --- 0.42968 0.43511 0.44263 0.45872 0.46342 Eigenvalues --- 0.46710 0.46825 0.47417 0.47779 0.47812 Eigenvalues --- 0.48173 0.49054 0.49333 0.50214 0.52005 Eigenvalues --- 0.52400 0.53512 0.54923 0.56425 0.61164 Eigenvalues --- 0.64259 0.65465 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.07045701D-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: 0.84389 0.15611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 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D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.214688D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705522 2.595688 2 9 0 -3.549864 -0.990140 1.769165 3 9 0 -6.992503 -0.954782 -1.395901 4 8 0 -0.814895 0.233608 -1.268205 5 7 0 -2.115224 2.018406 0.699903 6 7 0 1.554682 -1.054361 0.250362 7 7 0 -1.846381 2.725117 -0.422546 8 7 0 -3.654816 3.571694 0.625261 9 7 0 8.629487 0.996592 -1.668686 10 6 0 -1.513365 -0.223575 -0.136421 11 6 0 -0.879280 -1.582873 0.286746 12 6 0 -1.363355 0.816525 1.001557 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818250 -2.562406 -0.889778 15 6 0 0.488380 -1.411233 0.896978 16 6 0 -3.943182 -0.800837 0.488943 17 6 0 -3.470802 -0.251715 -1.767522 18 6 0 2.657453 -0.985964 1.075778 19 6 0 -5.286569 -0.982328 0.210835 20 6 0 -4.810218 -0.423491 -2.099744 21 6 0 -3.199282 2.529229 1.301087 22 6 0 2.415494 -1.303179 2.383780 23 6 0 -5.696056 -0.785862 -1.098646 24 6 0 3.952194 -0.574304 0.499654 25 6 0 -2.796613 3.644123 -0.421161 26 6 0 5.150546 -0.725500 1.208344 27 6 0 3.987694 -0.017267 -0.784462 28 6 0 6.355414 -0.321151 0.656533 29 6 0 5.187298 0.388572 -1.347593 30 6 0 6.376833 0.239169 -0.626062 31 6 0 7.622641 0.657820 -1.202984 32 1 0 -1.531810 -1.999885 1.058741 33 1 0 -0.308653 1.079694 1.102041 34 1 0 -1.729319 0.428587 1.951057 35 1 0 -0.158117 -2.178127 -1.668080 36 1 0 -1.813811 -2.713995 -1.313568 37 1 0 -0.436520 -3.528276 -0.550788 38 1 0 -1.009720 1.181079 -1.368032 39 1 0 -2.757251 0.025049 -2.533756 40 1 0 -5.983813 -1.264691 0.989152 41 1 0 -5.164371 -0.280480 -3.113274 42 1 0 -3.607941 2.119678 2.213441 43 1 0 3.100203 -1.310073 3.218785 44 1 0 -2.865138 4.390458 -1.199300 45 1 0 5.151557 -1.173591 2.195746 46 1 0 3.060963 0.095200 -1.334446 47 1 0 7.278859 -0.442934 1.210998 48 1 0 5.206615 0.821583 -2.341244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072903 3.500409 6.084414 2.958007 0.000000 6 N 2.560173 5.326094 8.704854 3.095126 4.807515 7 N 5.961440 4.637736 6.400911 2.826078 1.353370 8 N 7.157588 4.704239 5.976139 4.774220 2.188291 9 N 9.348760 12.810251 15.745757 9.483612 11.050029 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371601 2.391991 3.829814 12 C 3.662634 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123556 6.400158 2.821509 5.019270 15 C 1.745436 4.152764 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745669 3.616521 18 C 2.534640 6.245926 9.961517 4.363349 5.652077 19 C 6.540924 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108289 2.353728 4.133502 4.589540 21 C 5.940790 3.567627 5.813829 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112154 5.864791 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620070 11.114149 5.148125 6.601198 25 C 7.097656 5.180860 6.301233 4.034390 2.089026 26 C 4.706722 8.722482 12.421284 6.529906 7.783248 27 C 4.968615 8.017623 11.037098 4.833406 6.602494 28 C 6.080643 9.989997 13.519648 7.444845 8.787897 29 C 6.287032 9.378328 12.253754 6.004718 7.757283 30 C 6.760105 10.285311 13.444602 7.220342 8.777181 31 C 8.191297 11.677942 14.705106 8.448446 10.014899 32 H 2.775942 2.365762 6.077555 3.304109 4.076249 33 H 3.336552 3.903168 7.419748 2.567140 2.075234 34 H 3.342407 2.315223 6.388814 3.352288 2.059571 35 H 4.387238 4.972918 6.948344 2.531349 5.200818 36 H 4.788422 3.935582 5.469960 3.112597 5.151751 37 H 3.828421 4.638666 7.093518 3.848328 5.928572 38 H 5.213349 4.583506 6.352667 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852560 40 H 6.947507 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597330 4.752527 5.396526 42 H 5.819447 3.141930 5.825368 4.845639 2.128205 43 H 2.452851 6.813747 11.103346 6.151749 6.680137 44 H 8.044366 6.183160 6.756137 4.635477 3.129852 45 H 4.440704 8.713803 12.665939 7.041145 8.076665 46 H 4.896770 7.383319 10.108335 3.878895 5.884744 47 H 6.781882 10.856898 14.516532 8.491939 9.724620 48 H 7.107954 9.841430 12.363965 6.144568 8.018123 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977092 2.255001 0.000000 9 N 7.611966 10.690391 12.759210 0.000000 10 C 3.201987 2.981201 4.423804 10.330252 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546752 2.429837 3.603241 10.345024 1.548969 13 C 4.651253 3.361885 4.202521 11.777022 1.536031 14 C 3.033963 5.406779 6.925939 10.125853 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202350 4.384150 12.882474 2.574552 17 C 5.474631 3.648183 4.514170 12.164910 2.548105 18 C 1.379164 6.025082 7.798715 6.864970 4.409806 19 C 6.841745 5.097177 4.855253 14.181162 3.864371 20 C 6.814173 4.638002 4.972134 13.521395 3.842375 21 C 6.045355 2.199915 1.323249 12.291798 3.533649 22 C 2.313953 6.501247 7.981569 7.766926 4.790917 23 C 7.380049 5.253960 5.111440 14.447259 4.328620 24 C 2.457777 6.734991 8.664392 5.389479 5.513615 25 C 6.438980 1.321936 1.355270 11.794978 4.084959 26 C 3.735788 7.970166 9.815307 4.831764 6.816746 27 C 2.840066 6.456631 8.560136 4.832805 5.542939 28 C 4.873356 8.815532 10.740574 3.509202 7.909235 29 C 4.222726 7.469122 9.602468 3.510193 6.836706 30 C 5.068972 8.593172 10.644506 2.595228 7.918908 31 C 6.470232 9.723434 11.790428 1.159907 9.240186 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958304 2.719631 4.199309 9.358108 2.164170 34 H 3.984490 3.304806 3.917192 10.987722 2.197616 35 H 2.806591 5.333235 7.109625 9.343491 2.828948 36 H 4.067802 5.511708 6.830685 11.088600 2.770945 37 H 3.275208 6.411636 7.883533 10.193950 3.500334 38 H 3.767300 1.994492 4.084702 9.645659 1.934833 39 H 5.244922 3.546443 4.833601 11.460804 2.712247 40 H 7.577530 5.918598 5.380266 15.024182 4.726070 41 H 7.553716 5.223284 5.576257 13.927967 4.711129 42 H 6.370312 3.227705 2.152409 12.887470 3.924275 43 H 3.356420 7.349200 8.728591 7.731821 5.807142 44 H 7.161172 2.101089 2.150113 11.994376 4.924054 45 H 4.090995 8.427723 10.126024 5.633784 7.124796 46 H 2.470221 5.641812 7.812052 5.650901 4.739342 47 H 5.836340 9.796684 11.662143 3.491277 8.897577 48 H 4.855121 7.553118 9.741059 3.492709 7.149248 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491973 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406969 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865580 5.831362 20 C 4.742550 4.799643 2.438428 4.687726 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195452 6.528465 24 C 4.940211 5.517371 7.019198 5.351656 3.585572 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159807 6.697127 8.324844 6.588085 4.722602 27 C 5.223604 5.702526 7.005812 5.439295 4.124995 28 C 7.353195 7.809786 9.421982 7.673055 5.972285 29 C 6.584909 6.972282 8.273936 6.707047 5.509740 30 C 7.536858 7.930511 9.400821 7.725774 6.302171 31 C 8.917548 9.253827 10.702386 9.039724 7.719359 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750656 3.881728 2.129997 3.627301 4.936290 40 H 5.162448 5.067567 3.424270 5.647785 6.474507 41 H 5.623022 5.708150 3.422477 5.388867 7.022415 42 H 4.986645 2.864443 3.751612 6.271703 5.565991 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338989 6.915977 8.606231 6.862060 4.846493 46 H 4.579269 5.054880 6.143984 4.723230 3.723812 47 H 8.289085 8.736016 10.413644 8.629520 6.866355 48 H 7.051656 7.371490 8.509385 7.060959 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150149 6.834375 4.228055 4.783234 22 C 6.653985 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768206 1.475717 9.252278 9.141088 25 C 4.679805 4.176694 7.309266 5.291819 4.839187 26 C 9.122450 9.132792 2.510165 10.487819 10.500070 27 C 8.070585 7.526655 2.483628 9.377309 8.904956 28 C 10.311124 10.121037 3.780564 11.669258 11.501256 29 C 9.388995 8.691893 3.763270 10.677545 10.058603 30 C 10.432045 9.925715 4.269778 11.757015 11.303139 31 C 11.779583 11.144974 5.705075 13.089564 12.511970 32 H 2.752654 3.847538 4.310249 3.981531 4.817573 33 H 4.137885 4.472832 3.614611 5.461303 5.724953 34 H 2.924116 4.162139 4.691571 4.203937 5.160133 35 H 4.569069 3.833384 4.108217 5.591179 4.990704 36 H 3.382815 3.002418 5.356050 4.169236 3.852653 37 H 4.562526 4.628515 4.322237 5.530361 5.582847 38 H 3.997692 2.875659 4.910849 5.046245 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408180 4.635771 7.084804 4.055942 5.149441 43 H 7.571040 8.316338 2.212137 8.915892 9.573272 44 H 5.564341 4.715875 8.036225 6.059590 5.269558 45 H 9.261016 9.534276 2.740454 10.626897 10.874321 46 H 7.292851 6.555292 2.672250 8.557468 7.925289 47 H 11.250941 11.156315 4.655166 12.616706 12.534240 48 H 9.713959 8.762345 4.630497 10.948704 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836952 2.538235 9.782028 0.000000 25 C 2.090758 7.714243 5.337651 8.011830 0.000000 26 C 8.962225 3.032469 11.089392 1.400410 9.214457 27 C 7.904858 3.763395 9.719284 1.400180 7.717810 28 C 9.991613 4.412565 12.187475 2.421603 10.032170 29 C 9.051665 4.946521 10.949369 2.421763 8.671777 30 C 10.032958 5.208665 12.125538 2.794252 9.787124 31 C 11.264393 6.620029 13.397119 4.229573 10.866927 32 H 4.832398 4.221651 4.844494 5.693783 5.970315 33 H 3.239831 3.839520 6.111255 4.610141 3.884120 34 H 2.644985 4.512841 5.148843 5.949114 4.135965 35 H 6.342227 4.879198 5.738591 4.915891 6.512685 36 H 6.020578 5.792047 4.340013 6.411933 6.495226 37 H 6.910547 4.657975 5.956820 5.393533 7.551831 38 H 3.706195 5.655061 5.089516 5.584820 3.186869 39 H 4.601340 7.259727 3.369525 7.387656 4.190740 40 H 4.716433 8.514389 2.161245 9.971985 6.020272 41 H 5.589511 9.419017 2.144021 9.810778 5.315662 42 H 1.080335 6.930132 4.875686 8.206720 3.150129 43 H 7.622422 1.079864 9.812706 2.942943 8.518550 44 H 3.134926 8.552253 5.900722 8.602984 1.080376 45 H 9.178660 2.745577 11.343460 2.162023 9.655671 46 H 7.215345 4.024587 8.804389 2.146265 6.909424 47 H 10.891892 5.076196 13.183342 3.404404 10.994686 48 H 9.318891 5.884796 11.090364 3.404816 8.700869 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526060 8.390385 33 H 5.750902 4.818798 6.824268 6.056718 6.956187 34 H 7.015417 6.353431 8.221971 7.663047 8.508062 35 H 6.210140 4.757925 7.160885 5.938360 7.045190 36 H 7.669187 6.419483 8.737463 7.657847 8.733871 37 H 6.493489 5.652916 7.607473 6.899560 7.785955 38 H 6.944179 5.172112 7.784649 6.247521 7.483240 39 H 8.780654 6.968221 9.661183 8.040832 9.333629 40 H 11.149561 10.204544 12.379718 11.532015 12.556117 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263711 8.440831 10.375455 9.645409 10.549635 43 H 2.930443 4.299415 4.259049 5.300299 5.283871 44 H 9.809228 8.158520 10.519599 8.993265 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270220 3.313880 0.000000 34 H 9.872167 2.594748 1.778499 0.000000 35 H 8.294523 3.058488 4.278976 4.728825 0.000000 36 H 10.021378 2.493457 4.742652 4.532190 1.775994 37 H 9.104880 2.475120 4.897099 4.856678 1.774472 38 H 8.649780 4.034890 2.569637 3.478565 3.478437 39 H 10.483964 4.302104 4.508540 4.618770 3.515520 40 H 13.915355 4.512835 6.141362 4.679014 6.467919 41 H 12.962920 5.792889 6.572440 6.160342 5.545470 42 H 11.829411 4.755466 3.633466 2.541231 6.740817 43 H 6.623978 5.157245 4.670320 5.287188 5.937307 44 H 11.132211 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829564 6.007277 7.069180 6.643108 46 H 4.598123 5.586617 4.273173 5.818288 3.954973 47 H 2.675286 8.948473 7.739548 9.080447 8.161410 48 H 2.675750 8.057726 6.506998 8.166118 6.183184 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143454 4.684450 2.397745 0.000000 40 H 4.979148 6.186088 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737421 2.494678 4.297680 42 H 6.246847 7.042603 4.523126 5.258044 4.312494 43 H 6.830868 5.624813 6.643507 8.317695 9.353752 44 H 7.182729 8.308135 3.710951 4.566093 6.818809 45 H 7.950125 6.656921 7.497087 9.292694 11.200921 46 H 5.626317 5.096674 4.213161 5.940949 9.436969 47 H 9.706071 8.494134 8.831159 10.722206 13.289958 48 H 7.927346 7.346563 6.302317 8.005916 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462229 7.600862 0.000000 44 H 5.546840 4.165933 9.359531 0.000000 45 H 11.636225 9.358138 2.296364 10.332105 0.000000 46 H 8.423864 7.820505 4.765316 7.320258 4.294493 47 H 13.174206 11.229172 4.716386 11.492254 2.455403 48 H 10.457913 10.006328 6.316237 8.899107 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691925391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270644727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2802 2463. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 1 cycles NFock= 1 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 0.000000441 -0.000003101 -0.000002080 2 9 0.000000351 -0.000002021 -0.000000408 3 9 -0.000000279 0.000001799 0.000000358 4 8 -0.000000268 0.000001476 0.000000497 5 7 0.000000265 -0.000000743 0.000002942 6 7 0.000000204 -0.000000359 -0.000001477 7 7 -0.000000092 0.000000594 0.000003602 8 7 0.000000137 -0.000000782 0.000005107 9 7 -0.000000264 0.000001814 -0.000000308 10 6 0.000000031 0.000000174 0.000000107 11 6 0.000000048 -0.000000383 -0.000001634 12 6 0.000000255 -0.000001195 0.000001345 13 6 -0.000000053 0.000000573 0.000000136 14 6 -0.000000213 0.000001036 -0.000002803 15 6 0.000000044 -0.000001159 -0.000001593 16 6 0.000000062 -0.000000600 -0.000000001 17 6 -0.000000381 0.000002118 0.000000405 18 6 0.000000262 -0.000001365 -0.000001555 19 6 0.000000013 -0.000000148 -0.000000034 20 6 -0.000000406 0.000002555 0.000000541 21 6 0.000000269 -0.000001463 0.000003812 22 6 0.000000439 -0.000002901 -0.000001996 23 6 -0.000000215 0.000001387 0.000000189 24 6 0.000000045 -0.000000723 -0.000001346 25 6 0.000000019 0.000000422 0.000005018 26 6 0.000000154 -0.000001686 -0.000001816 27 6 -0.000000158 0.000000913 -0.000000577 28 6 0.000000153 -0.000001069 -0.000001457 29 6 -0.000000334 0.000001602 -0.000000411 30 6 -0.000000133 0.000000601 -0.000000833 31 6 -0.000000154 0.000001289 -0.000000636 32 1 0.000000159 -0.000001262 -0.000001987 33 1 0.000000248 -0.000001336 0.000001446 34 1 0.000000393 -0.000002350 0.000000991 35 1 -0.000000347 0.000001974 -0.000002467 36 1 -0.000000302 0.000001581 -0.000002794 37 1 -0.000000172 0.000000640 -0.000004021 38 1 -0.000000257 0.000001628 0.000001719 39 1 -0.000000469 0.000003044 0.000000669 40 1 0.000000173 -0.000001083 -0.000000242 41 1 -0.000000597 0.000003784 0.000000782 42 1 0.000000491 -0.000002613 0.000003354 43 1 0.000000587 -0.000003934 -0.000002058 44 1 -0.000000162 0.000001443 0.000005910 45 1 0.000000419 -0.000002809 -0.000002322 46 1 -0.000000235 0.000001574 -0.000000343 47 1 0.000000252 -0.000001674 -0.000001841 48 1 -0.000000422 0.000002740 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000142 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 Trust test= 0.00D+00 RLast= 6.78D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00304 0.00388 0.00524 0.00709 Eigenvalues --- 0.00842 0.00994 0.01189 0.01511 0.01515 Eigenvalues --- 0.01762 0.01902 0.01968 0.02096 0.02106 Eigenvalues --- 0.02151 0.02166 0.02189 0.02195 0.02208 Eigenvalues --- 0.02215 0.02216 0.02227 0.02250 0.02260 Eigenvalues --- 0.02276 0.02285 0.02305 0.02362 0.02479 Eigenvalues --- 0.02521 0.02719 0.02807 0.03815 0.04090 Eigenvalues --- 0.04954 0.05193 0.05407 0.05614 0.05661 Eigenvalues --- 0.05711 0.05991 0.06563 0.06584 0.06858 Eigenvalues --- 0.07708 0.08270 0.08412 0.09316 0.12336 Eigenvalues --- 0.14605 0.14971 0.15508 0.15900 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16030 0.16088 0.16174 0.16356 0.17071 Eigenvalues --- 0.17475 0.19472 0.21300 0.21980 0.22218 Eigenvalues --- 0.22752 0.23206 0.23374 0.23866 0.24048 Eigenvalues --- 0.24287 0.24838 0.24914 0.24954 0.25283 Eigenvalues --- 0.25592 0.25933 0.26191 0.26727 0.27509 Eigenvalues --- 0.28661 0.29253 0.29860 0.30718 0.32033 Eigenvalues --- 0.32671 0.32915 0.33703 0.34516 0.34546 Eigenvalues --- 0.34616 0.34697 0.34846 0.34947 0.35150 Eigenvalues --- 0.35488 0.35496 0.35551 0.35640 0.35663 Eigenvalues --- 0.35719 0.35770 0.36003 0.36064 0.36271 Eigenvalues --- 0.36395 0.40481 0.41785 0.42110 0.42751 Eigenvalues --- 0.43097 0.43535 0.44729 0.45894 0.46596 Eigenvalues --- 0.46765 0.46990 0.47394 0.47795 0.47827 Eigenvalues --- 0.48183 0.49332 0.50047 0.50315 0.51973 Eigenvalues --- 0.52411 0.53543 0.54880 0.56471 0.61325 Eigenvalues --- 0.64143 0.65955 1.28316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.21534091D-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: 0.08498 0.91502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.270751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705519 2.595688 2 9 0 -3.549863 -0.990141 1.769165 3 9 0 -6.992504 -0.954782 -1.395899 4 8 0 -0.814896 0.233610 -1.268205 5 7 0 -2.115226 2.018407 0.699903 6 7 0 1.554683 -1.054360 0.250362 7 7 0 -1.846383 2.725119 -0.422546 8 7 0 -3.654822 3.571691 0.625259 9 7 0 8.629490 0.996588 -1.668685 10 6 0 -1.513365 -0.223574 -0.136421 11 6 0 -0.879279 -1.582872 0.286745 12 6 0 -1.363356 0.816527 1.001556 13 6 0 -2.998600 -0.432829 -0.467603 14 6 0 -0.818249 -2.562404 -0.889779 15 6 0 0.488380 -1.411232 0.896977 16 6 0 -3.943182 -0.800837 0.488943 17 6 0 -3.470803 -0.251714 -1.767521 18 6 0 2.657453 -0.985963 1.075778 19 6 0 -5.286569 -0.982328 0.210836 20 6 0 -4.810219 -0.423490 -2.099743 21 6 0 -3.199286 2.529227 1.301085 22 6 0 2.415494 -1.303177 2.383780 23 6 0 -5.696057 -0.785862 -1.098645 24 6 0 3.952196 -0.574304 0.499654 25 6 0 -2.796618 3.644122 -0.421162 26 6 0 5.150547 -0.725503 1.208344 27 6 0 3.987696 -0.017266 -0.784461 28 6 0 6.355416 -0.321155 0.656533 29 6 0 5.187300 0.388573 -1.347593 30 6 0 6.376835 0.239167 -0.626061 31 6 0 7.622644 0.657817 -1.202983 32 1 0 -1.531809 -1.999884 1.058740 33 1 0 -0.308653 1.079697 1.102040 34 1 0 -1.729318 0.428588 1.951057 35 1 0 -0.158116 -2.178126 -1.668080 36 1 0 -1.813810 -2.713994 -1.313569 37 1 0 -0.436519 -3.528274 -0.550789 38 1 0 -1.009721 1.181081 -1.368032 39 1 0 -2.757252 0.025051 -2.533756 40 1 0 -5.983812 -1.264692 0.989153 41 1 0 -5.164373 -0.280479 -3.113273 42 1 0 -3.607945 2.119674 2.213439 43 1 0 3.100204 -1.310070 3.218785 44 1 0 -2.865144 4.390457 -1.199301 45 1 0 5.151558 -1.173594 2.195745 46 1 0 3.060965 0.095203 -1.334445 47 1 0 7.278861 -0.442939 1.210998 48 1 0 5.206618 0.821584 -2.341243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072902 3.500409 6.084412 2.958008 0.000000 6 N 2.560173 5.326094 8.704855 3.095128 4.807517 7 N 5.961439 4.637736 6.400910 2.826079 1.353370 8 N 7.157588 4.704237 5.976131 4.774219 2.188291 9 N 9.348760 12.810252 15.745760 9.483615 11.050034 10 C 3.851408 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111417 6.371602 2.391991 3.829814 12 C 3.662633 2.938381 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921323 4.123555 6.400158 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616520 18 C 2.534640 6.245925 9.961518 4.363350 5.652079 19 C 6.540923 2.333366 2.343623 4.864353 4.393291 20 C 7.397919 4.108289 2.353728 4.133502 4.589539 21 C 5.940789 3.567625 5.813823 4.190039 1.340725 22 C 1.715843 6.005100 10.144840 5.112155 5.864792 23 C 7.495833 3.587786 1.340772 4.989369 4.890914 24 C 3.982047 7.620070 11.114150 5.148127 6.601201 25 C 7.097656 5.180859 6.301229 4.034389 2.089026 26 C 4.706722 8.722481 12.421285 6.529908 7.783252 27 C 4.968616 8.017624 11.037100 4.833409 6.602497 28 C 6.080643 9.989997 13.519649 7.444848 8.787901 29 C 6.287032 9.378329 12.253757 6.004721 7.757286 30 C 6.760105 10.285312 13.444604 7.220345 8.777185 31 C 8.191297 11.677942 14.705109 8.448449 10.014904 32 H 2.775942 2.365761 6.077555 3.304109 4.076249 33 H 3.336552 3.903168 7.419748 2.567140 2.075234 34 H 3.342406 2.315223 6.388814 3.352288 2.059571 35 H 4.387238 4.972917 6.948346 2.531349 5.200818 36 H 4.788422 3.935581 5.469961 3.112596 5.151751 37 H 3.828422 4.638665 7.093519 3.848328 5.928571 38 H 5.213348 4.583506 6.352667 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852559 40 H 6.947506 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752527 5.396525 42 H 5.819446 3.141926 5.825361 4.845638 2.128205 43 H 2.452851 6.813746 11.103345 6.151750 6.680137 44 H 8.044366 6.183159 6.756133 4.635476 3.129852 45 H 4.440704 8.713802 12.665939 7.041147 8.076668 46 H 4.896771 7.383320 10.108337 3.878897 5.884746 47 H 6.781882 10.856898 14.516533 8.491941 9.724624 48 H 7.107954 9.841431 12.363969 6.144571 8.018127 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977093 2.255001 0.000000 9 N 7.611966 10.690398 12.759219 0.000000 10 C 3.201988 2.981201 4.423802 10.330254 0.000000 11 C 2.490947 4.471819 5.864106 10.044601 1.558469 12 C 3.546753 2.429836 3.603241 10.345027 1.548969 13 C 4.651254 3.361885 4.202518 11.777025 1.536031 14 C 3.033962 5.406780 6.925937 10.125853 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508875 4.202350 4.384146 12.882475 2.574552 17 C 5.474632 3.648182 4.514165 12.164913 2.548105 18 C 1.379164 6.025085 7.798718 6.864970 4.409806 19 C 6.841745 5.097177 4.855248 14.181164 3.864370 20 C 6.814174 4.638001 4.972127 13.521398 3.842375 21 C 6.045356 2.199915 1.323248 12.291805 3.533648 22 C 2.313953 6.501248 7.981571 7.766926 4.790918 23 C 7.380050 5.253959 5.111433 14.447262 4.328620 24 C 2.457777 6.734995 8.664396 5.389479 5.513616 25 C 6.438982 1.321936 1.355270 11.794986 4.084958 26 C 3.735788 7.970170 9.815313 4.831764 6.816747 27 C 2.840066 6.456635 8.560140 4.832805 5.542941 28 C 4.873356 8.815537 10.740581 3.509202 7.909236 29 C 4.222727 7.469127 9.602474 3.510193 6.836708 30 C 5.068972 8.593177 10.644513 2.595228 7.918910 31 C 6.470233 9.723440 11.790435 1.159907 9.240188 32 H 3.327751 4.961735 5.978088 10.939365 2.141034 33 H 2.958306 2.719630 4.199310 9.358111 2.164170 34 H 3.984490 3.304806 3.917193 10.987724 2.197616 35 H 2.806591 5.333236 7.109623 9.343492 2.828949 36 H 4.067802 5.511708 6.830681 11.088600 2.770945 37 H 3.275207 6.411637 7.883531 10.193949 3.500334 38 H 3.767301 1.994493 4.084701 9.645663 1.934833 39 H 5.244923 3.546443 4.833597 11.460808 2.712247 40 H 7.577530 5.918598 5.380261 15.024183 4.726070 41 H 7.553717 5.223283 5.576250 13.927972 4.711129 42 H 6.370313 3.227705 2.152409 12.887476 3.924273 43 H 3.356420 7.349201 8.728593 7.731820 5.807142 44 H 7.161174 2.101089 2.150113 11.994385 4.924053 45 H 4.090995 8.427727 10.126030 5.633784 7.124797 46 H 2.470221 5.641815 7.812055 5.650901 4.739344 47 H 5.836340 9.796690 11.662151 3.491277 8.897578 48 H 4.855122 7.553123 9.741065 3.492709 7.149250 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406970 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865580 5.831362 20 C 4.742550 4.799642 2.438428 4.687727 6.166938 21 C 4.829148 2.528576 3.455765 6.032738 5.411968 22 C 3.915522 4.547900 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517373 7.019199 5.351655 3.585573 25 C 5.612377 3.474717 4.082215 6.531042 6.171329 26 C 6.159807 6.697129 8.324845 6.588084 4.722602 27 C 5.223605 5.702528 7.005814 5.439295 4.124995 28 C 7.353195 7.809789 9.421983 7.673054 5.972285 29 C 6.584910 6.972284 8.273938 6.707048 5.509740 30 C 7.536858 7.930513 9.400823 7.725774 6.302171 31 C 8.917548 9.253830 10.702388 9.039724 7.719360 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182336 2.623364 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750657 3.881728 2.129997 3.627302 4.936291 40 H 5.162448 5.067567 3.424270 5.647785 6.474507 41 H 5.623023 5.708149 3.422477 5.388868 7.022416 42 H 4.986643 2.864443 3.751608 6.271700 5.565991 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467816 4.457815 4.880295 7.254506 7.021403 45 H 6.338989 6.915979 8.606232 6.862059 4.846493 46 H 4.579270 5.054881 6.143986 4.723231 3.723813 47 H 8.289085 8.736019 10.413645 8.629519 6.866355 48 H 7.051657 7.371492 8.509388 7.060960 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795513 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507461 4.150145 6.834378 4.228050 4.783229 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898634 7.768208 1.475717 9.252279 9.141089 25 C 4.679803 4.176691 7.309269 5.291816 4.839183 26 C 9.122451 9.132793 2.510165 10.487819 10.500071 27 C 8.070586 7.526658 2.483628 9.377310 8.904959 28 C 10.311125 10.121039 3.780564 11.669259 11.501258 29 C 9.388997 8.691896 3.763270 10.677547 10.058606 30 C 10.432046 9.925717 4.269778 11.757016 11.303142 31 C 11.779584 11.144977 5.705075 13.089566 12.511973 32 H 2.752653 3.847538 4.310249 3.981530 4.817573 33 H 4.137885 4.472832 3.614613 5.461303 5.724952 34 H 2.924116 4.162139 4.691571 4.203937 5.160133 35 H 4.569069 3.833385 4.108217 5.591179 4.990705 36 H 3.382815 3.002418 5.356050 4.169236 3.852653 37 H 4.562525 4.628516 4.322237 5.530361 5.582848 38 H 3.997693 2.875660 4.910850 5.046245 4.189730 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408175 4.635767 7.084806 4.055935 5.149435 43 H 7.571039 8.316339 2.212137 8.915891 9.573272 44 H 5.564339 4.715872 8.036228 6.059588 5.269554 45 H 9.261015 9.534277 2.740454 10.626897 10.874321 46 H 7.292853 6.555295 2.672250 8.557470 7.925292 47 H 11.250942 11.156317 4.655166 12.616707 12.534242 48 H 9.713961 8.762349 4.630497 10.948707 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793994 8.842633 0.000000 24 C 7.836956 2.538235 9.782029 0.000000 25 C 2.090758 7.714245 5.337648 8.011835 0.000000 26 C 8.962230 3.032469 11.089393 1.400410 9.214463 27 C 7.904862 3.763395 9.719286 1.400180 7.717815 28 C 9.991619 4.412565 12.187477 2.421603 10.032177 29 C 9.051670 4.946521 10.949371 2.421763 8.671783 30 C 10.032964 5.208665 12.125540 2.794252 9.787131 31 C 11.264400 6.620028 13.397122 4.229573 10.866935 32 H 4.832396 4.221651 4.844494 5.693783 5.970314 33 H 3.239832 3.839521 6.111255 4.610143 3.884120 34 H 2.644985 4.512841 5.148843 5.949114 4.135965 35 H 6.342225 4.879198 5.738592 4.915891 6.512685 36 H 6.020575 5.792047 4.340014 6.411933 6.495224 37 H 6.910545 4.657975 5.956820 5.393533 7.551830 38 H 3.706195 5.655062 5.089516 5.584822 3.186869 39 H 4.601336 7.259728 3.369525 7.387658 4.190737 40 H 4.716429 8.514388 2.161245 9.971985 6.020269 41 H 5.589505 9.419017 2.144021 9.810780 5.315657 42 H 1.080335 6.930133 4.875679 8.206723 3.150129 43 H 7.622423 1.079864 9.812705 2.942943 8.518552 44 H 3.134926 8.552255 5.900718 8.602988 1.080376 45 H 9.178665 2.745577 11.343460 2.162023 9.655676 46 H 7.215347 4.024587 8.804391 2.146265 6.909427 47 H 10.891898 5.076196 13.183343 3.404404 10.994693 48 H 9.318896 5.884796 11.090367 3.404816 8.700874 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750905 4.818800 6.824271 6.056720 6.956190 34 H 7.015418 6.353432 8.221972 7.663048 8.508063 35 H 6.210139 4.757926 7.160885 5.938361 7.045190 36 H 7.669186 6.419484 8.737462 7.657848 8.733871 37 H 6.493488 5.652916 7.607472 6.899561 7.785954 38 H 6.944182 5.172114 7.784652 6.247524 7.483243 39 H 8.780656 6.968224 9.661186 8.040836 9.333632 40 H 11.149561 10.204545 12.379719 11.532017 12.556118 41 H 11.192497 9.447381 12.120999 10.522471 11.817603 42 H 9.263716 8.440834 10.375460 9.645414 10.549640 43 H 2.930443 4.299414 4.259048 5.300298 5.283871 44 H 9.809235 8.158525 10.519607 8.993271 10.147708 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270223 3.313880 0.000000 34 H 9.872168 2.594748 1.778499 0.000000 35 H 8.294523 3.058488 4.278976 4.728825 0.000000 36 H 10.021378 2.493457 4.742653 4.532190 1.775994 37 H 9.104880 2.475120 4.897100 4.856678 1.774472 38 H 8.649784 4.034890 2.569636 3.478565 3.478437 39 H 10.483968 4.302104 4.508539 4.618770 3.515521 40 H 13.915356 4.512835 6.141362 4.679014 6.467919 41 H 12.962924 5.792889 6.572439 6.160342 5.545471 42 H 11.829417 4.755463 3.633468 2.541231 6.740815 43 H 6.623977 5.157245 4.670321 5.287187 5.937307 44 H 11.132219 6.907459 4.774196 5.187606 7.119974 45 H 4.583851 6.829563 6.007280 7.069181 6.643107 46 H 4.598123 5.586618 4.273174 5.818289 3.954974 47 H 2.675286 8.948473 7.739552 9.080448 8.161409 48 H 2.675750 8.057727 6.506999 8.166119 6.183185 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143454 4.684451 2.397745 0.000000 40 H 4.979148 6.186088 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737421 2.494678 4.297680 42 H 6.246843 7.042600 4.523125 5.258040 4.312487 43 H 6.830869 5.624813 6.643508 8.317695 9.353751 44 H 7.182728 8.308134 3.710951 4.566090 6.818807 45 H 7.950124 6.656919 7.497090 9.292696 11.200920 46 H 5.626318 5.096676 4.213163 5.940952 9.436970 47 H 9.706070 8.494132 8.831162 10.722209 13.289958 48 H 7.927348 7.346563 6.302321 8.005920 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046243 0.000000 43 H 10.462229 7.600864 0.000000 44 H 5.546835 4.165933 9.359533 0.000000 45 H 11.636226 9.358142 2.296364 10.332110 0.000000 46 H 8.423868 7.820507 4.765316 7.320262 4.294493 47 H 13.174209 11.229177 4.716386 11.492262 2.455403 48 H 10.457917 10.006332 6.316236 8.899114 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692082700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270801939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000003188 -0.000002077 2 9 0.000000297 -0.000002048 -0.000000354 3 9 -0.000000271 0.000001771 0.000000284 4 8 -0.000000200 0.000001465 0.000000570 5 7 0.000000106 -0.000000912 0.000002838 6 7 -0.000000022 -0.000000334 -0.000001440 7 7 -0.000000286 0.000000142 0.000003562 8 7 0.000000405 -0.000000416 0.000005229 9 7 -0.000000325 0.000001907 -0.000000405 10 6 -0.000000050 0.000000172 0.000000132 11 6 0.000000011 -0.000000351 -0.000001593 12 6 0.000000154 -0.000001205 0.000001341 13 6 -0.000000096 0.000000589 0.000000164 14 6 -0.000000211 0.000001040 -0.000002796 15 6 0.000000197 -0.000001137 -0.000001711 16 6 0.000000083 -0.000000515 -0.000000162 17 6 -0.000000304 0.000002103 0.000000510 18 6 0.000000149 -0.000001344 -0.000001592 19 6 0.000000036 -0.000000126 -0.000000018 20 6 -0.000000380 0.000002536 0.000000507 21 6 0.000000420 -0.000001460 0.000003794 22 6 0.000000451 -0.000002972 -0.000001890 23 6 -0.000000241 0.000001399 0.000000270 24 6 0.000000101 -0.000000700 -0.000001343 25 6 0.000000031 0.000000610 0.000005046 26 6 0.000000282 -0.000001546 -0.000001710 27 6 -0.000000133 0.000000782 -0.000000739 28 6 0.000000132 -0.000000844 -0.000001518 29 6 -0.000000215 0.000001450 -0.000000414 30 6 -0.000000091 0.000000616 -0.000000821 31 6 -0.000000257 0.000001181 -0.000000498 32 1 0.000000181 -0.000001256 -0.000001999 33 1 0.000000239 -0.000001367 0.000001471 34 1 0.000000388 -0.000002317 0.000000944 35 1 -0.000000353 0.000001965 -0.000002471 36 1 -0.000000290 0.000001576 -0.000002790 37 1 -0.000000169 0.000000638 -0.000004027 38 1 -0.000000256 0.000001626 0.000001695 39 1 -0.000000470 0.000003023 0.000000665 40 1 0.000000159 -0.000001077 -0.000000257 41 1 -0.000000592 0.000003766 0.000000751 42 1 0.000000496 -0.000002567 0.000003370 43 1 0.000000606 -0.000003941 -0.000002055 44 1 -0.000000129 0.000001457 0.000005910 45 1 0.000000405 -0.000002745 -0.000002279 46 1 -0.000000254 0.000001476 -0.000000368 47 1 0.000000216 -0.000001587 -0.000001814 48 1 -0.000000439 0.000002662 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001036 RMS 0.000000182 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= -4.55D-12 DEPred=-4.27D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00262 0.00302 0.00557 0.00653 Eigenvalues --- 0.00847 0.00968 0.01102 0.01462 0.01529 Eigenvalues --- 0.01746 0.01870 0.01961 0.02098 0.02108 Eigenvalues --- 0.02145 0.02159 0.02167 0.02197 0.02209 Eigenvalues --- 0.02212 0.02215 0.02232 0.02249 0.02262 Eigenvalues --- 0.02275 0.02285 0.02302 0.02343 0.02470 Eigenvalues --- 0.02515 0.02757 0.03168 0.03760 0.03919 Eigenvalues --- 0.04798 0.04990 0.05282 0.05476 0.05617 Eigenvalues --- 0.05676 0.05950 0.06499 0.06553 0.06989 Eigenvalues --- 0.07791 0.08189 0.08474 0.09309 0.12136 Eigenvalues --- 0.13583 0.14896 0.15457 0.15908 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16023 0.16064 0.16172 0.16329 0.17142 Eigenvalues --- 0.18288 0.19083 0.20081 0.21444 0.22007 Eigenvalues --- 0.22635 0.22838 0.23253 0.23850 0.23992 Eigenvalues --- 0.24650 0.24789 0.24894 0.24971 0.25053 Eigenvalues --- 0.25140 0.25861 0.26193 0.26796 0.27037 Eigenvalues --- 0.28485 0.29087 0.29684 0.30417 0.32014 Eigenvalues --- 0.32072 0.32529 0.32862 0.34510 0.34548 Eigenvalues --- 0.34606 0.34698 0.34841 0.34898 0.35032 Eigenvalues --- 0.35467 0.35486 0.35531 0.35618 0.35663 Eigenvalues --- 0.35704 0.35764 0.36027 0.36079 0.36142 Eigenvalues --- 0.36462 0.40122 0.41550 0.42069 0.42643 Eigenvalues --- 0.42826 0.43479 0.44056 0.45828 0.46149 Eigenvalues --- 0.46674 0.46802 0.47457 0.47745 0.47817 Eigenvalues --- 0.48148 0.48826 0.49382 0.50243 0.52009 Eigenvalues --- 0.52395 0.53490 0.54945 0.56413 0.61072 Eigenvalues --- 0.64253 0.65290 1.28418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.28177079D-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: 0.86576 0.13424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 -0.00000 -0.00001 -0.00001 1.87533 A3 2.09736 -0.00000 0.00000 0.00001 0.00001 2.09737 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00001 0.00001 1.92147 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 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0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00001 -0.00001 2.14134 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A65 2.07758 -0.00000 -0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 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-3.13707 0.00000 -0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00001 -0.00001 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00001 -0.00001 0.00404 D89 -2.92710 -0.00000 -0.00000 -0.00001 -0.00001 -2.92712 D90 0.21616 -0.00000 -0.00000 -0.00001 -0.00001 0.21614 D91 0.22934 -0.00000 -0.00000 -0.00000 -0.00000 0.22934 D92 -2.91058 0.00000 -0.00000 -0.00000 -0.00000 -2.91058 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 -0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 -0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.104480D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760990 -1.705595 2.595669 2 9 0 -3.549865 -0.990039 1.769184 3 9 0 -6.992512 -0.954767 -1.395873 4 8 0 -0.814894 0.233570 -1.268238 5 7 0 -2.115167 2.018405 0.699886 6 7 0 1.554667 -1.054386 0.250355 7 7 0 -1.846371 2.725092 -0.422589 8 7 0 -3.654728 3.571728 0.625305 9 7 0 8.629446 0.996702 -1.668636 10 6 0 -1.513359 -0.223592 -0.136443 11 6 0 -0.879294 -1.582898 0.286727 12 6 0 -1.363307 0.816515 1.001525 13 6 0 -2.998600 -0.432827 -0.467608 14 6 0 -0.818269 -2.562434 -0.889794 15 6 0 0.488365 -1.411275 0.896963 16 6 0 -3.943185 -0.800781 0.488956 17 6 0 -3.470802 -0.251764 -1.767533 18 6 0 2.657435 -0.985998 1.075774 19 6 0 -5.286575 -0.982264 0.210859 20 6 0 -4.810221 -0.423536 -2.099746 21 6 0 -3.199180 2.529262 1.301122 22 6 0 2.415476 -1.303237 2.383770 23 6 0 -5.696063 -0.785850 -1.098630 24 6 0 3.952173 -0.574309 0.499661 25 6 0 -2.796582 3.644119 -0.421166 26 6 0 5.150525 -0.725498 1.208352 27 6 0 3.987667 -0.017253 -0.784446 28 6 0 6.355389 -0.321119 0.656550 29 6 0 5.187265 0.388617 -1.347569 30 6 0 6.376800 0.239222 -0.626036 31 6 0 7.622603 0.657905 -1.202947 32 1 0 -1.531835 -1.999897 1.058720 33 1 0 -0.308596 1.079666 1.101974 34 1 0 -1.729245 0.428590 1.951040 35 1 0 -0.158124 -2.178167 -1.668091 36 1 0 -1.813828 -2.714011 -1.313592 37 1 0 -0.436556 -3.528308 -0.550797 38 1 0 -1.009742 1.181033 -1.368093 39 1 0 -2.757250 0.024956 -2.533783 40 1 0 -5.983823 -1.264583 0.989188 41 1 0 -5.164373 -0.280566 -3.113282 42 1 0 -3.607794 2.119731 2.213505 43 1 0 3.100183 -1.310139 3.218777 44 1 0 -2.865132 4.390444 -1.199313 45 1 0 5.151542 -1.173604 2.195746 46 1 0 3.060934 0.095209 -1.334430 47 1 0 7.278835 -0.442895 1.211015 48 1 0 5.206578 0.821643 -2.341213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752882 4.676607 0.000000 4 O 4.601472 4.266522 6.292170 0.000000 5 N 5.072913 3.500356 6.084444 2.958016 0.000000 6 N 2.560174 5.326089 8.704841 3.095121 4.807474 7 N 5.961476 4.637667 6.400891 2.826084 1.353369 8 N 7.157586 4.704165 5.976213 4.774250 2.188293 9 N 9.348759 12.810205 15.745736 9.483578 11.049909 10 C 3.851420 2.892440 5.669383 1.406346 2.467421 11 C 2.834925 3.111448 6.371587 2.391990 3.829812 12 C 3.662645 2.938362 6.369687 2.406742 1.449420 13 C 5.013793 2.370151 4.133453 2.419434 2.855176 14 C 3.921311 4.123615 6.400155 2.821501 5.019274 15 C 1.745436 4.152771 7.837667 3.015310 4.310444 16 C 5.233183 1.352592 3.588131 3.734142 3.366593 17 C 6.249738 3.613816 3.610372 2.745668 3.616569 18 C 2.534641 6.245911 9.961501 4.363348 5.652031 19 C 6.540915 2.333366 2.343623 4.864351 4.393289 20 C 7.397905 4.108290 2.353728 4.133501 4.589590 21 C 5.940776 3.567568 5.813915 4.190064 1.340725 22 C 1.715843 6.005089 10.144820 5.112165 5.864767 23 C 7.495820 3.587788 1.340770 4.989368 4.890944 24 C 3.982048 7.620045 11.114132 5.148113 6.601126 25 C 7.097680 5.180781 6.301241 4.034410 2.089027 26 C 4.706724 8.722459 12.421268 6.529895 7.783175 27 C 4.968613 8.017588 11.037079 4.833380 6.602403 28 C 6.080645 9.989968 13.519630 7.444827 8.787808 29 C 6.287030 9.378287 12.253733 6.004685 7.757176 30 C 6.760104 10.285273 13.444581 7.220313 8.777076 31 C 8.191296 11.677898 14.705085 8.448413 10.014783 32 H 2.775946 2.365801 6.077525 3.304105 4.076247 33 H 3.336588 3.903161 7.419763 2.567123 2.075235 34 H 3.342389 2.315218 6.388856 3.352286 2.059572 35 H 4.387225 4.972968 6.948357 2.531344 5.200822 36 H 4.788415 3.935659 5.469961 3.112581 5.151763 37 H 3.828400 4.638730 7.093506 3.848322 5.928572 38 H 5.213398 4.583479 6.352633 0.972431 2.489918 39 H 6.456322 4.491545 4.493567 2.327632 3.852625 40 H 6.947501 2.570588 2.608056 5.835945 5.082146 41 H 8.350614 5.191191 2.597332 4.752525 5.396590 42 H 5.819403 3.141886 5.825501 4.845661 2.128203 43 H 2.452849 6.813730 11.103323 6.151761 6.680111 44 H 8.044398 6.183076 6.756122 4.635497 3.129852 45 H 4.440709 8.713790 12.665925 7.041142 8.076606 46 H 4.896765 7.383281 10.108314 3.878862 5.884654 47 H 6.781886 10.856871 14.516515 8.491922 9.724531 48 H 7.107951 9.841384 12.363943 6.144528 8.018008 6 7 8 9 10 6 N 0.000000 7 N 5.128778 0.000000 8 N 6.977057 2.255001 0.000000 9 N 7.611964 10.690310 12.759070 0.000000 10 C 3.201971 2.981193 4.423819 10.330210 0.000000 11 C 2.490946 4.471816 5.864114 10.044597 1.558469 12 C 3.546702 2.429839 3.603242 10.344919 1.548970 13 C 4.651241 3.361860 4.202549 11.776989 1.536030 14 C 3.033970 5.406774 6.925963 10.125877 2.553600 15 C 1.297101 4.929680 6.486088 8.868926 2.546649 16 C 5.508868 4.202299 4.384134 12.882438 2.574554 17 C 5.474615 3.648194 4.514266 12.164887 2.548104 18 C 1.379164 6.025077 7.798666 6.864969 4.409791 19 C 6.841735 5.097131 4.855258 14.181130 3.864370 20 C 6.814158 4.638008 4.972243 13.521376 3.842374 21 C 6.045305 2.199913 1.323249 12.291648 3.533665 22 C 2.313953 6.501263 7.981532 7.766926 4.790914 23 C 7.380038 5.253939 5.111506 14.447236 4.328620 24 C 2.457776 6.734962 8.664315 5.389478 5.513590 25 C 6.438965 1.321936 1.355271 11.794877 4.084962 26 C 3.735789 7.970138 9.815222 4.831762 6.816725 27 C 2.840061 6.456578 8.560046 4.832806 5.542903 28 C 4.873357 8.815487 10.740469 3.509199 7.909206 29 C 4.222722 7.469052 9.602358 3.510195 6.836665 30 C 5.068969 8.593107 10.644389 2.595228 7.918870 31 C 6.470230 9.723358 11.790295 1.159907 9.240144 32 H 3.327753 4.961727 5.978088 10.939366 2.141032 33 H 2.958240 2.719645 4.199307 9.357979 2.164165 34 H 3.984423 3.304808 3.917190 10.987597 2.197620 35 H 2.806594 5.333235 7.109655 9.343510 2.828952 36 H 4.067806 5.511695 6.830721 11.088617 2.770948 37 H 3.275225 6.411632 7.883550 10.194002 3.500335 38 H 3.767315 1.994504 4.084729 9.645634 1.934829 39 H 5.244905 3.546487 4.833725 11.460786 2.712246 40 H 7.577525 5.918541 5.380241 15.024150 4.726072 41 H 7.553698 5.223308 5.576400 13.927953 4.711127 42 H 6.370242 3.227702 2.152411 12.887291 3.924293 43 H 3.356420 7.349219 8.728548 7.731822 5.807138 44 H 7.161169 2.101089 2.150114 11.994294 4.924054 45 H 4.090999 8.427710 10.125950 5.633781 7.124783 46 H 2.470213 5.641754 7.811970 5.650903 4.739300 47 H 5.836342 9.796641 11.662035 3.491272 8.897551 48 H 4.855117 7.553034 9.740941 3.492712 7.149201 11 12 13 14 15 11 C 0.000000 12 C 2.549977 0.000000 13 C 2.526488 2.528515 0.000000 14 C 1.532128 3.910428 3.076899 0.000000 15 C 1.507427 2.898736 3.870186 2.494987 0.000000 16 C 3.168601 3.087741 1.393788 3.843107 4.491972 17 C 3.564802 3.640116 1.394835 3.625679 4.911111 18 C 3.672511 4.406919 5.888867 4.292916 2.217589 19 C 4.448667 4.387800 2.448883 4.865607 5.831357 20 C 4.742527 4.799670 2.438429 4.687702 6.166921 21 C 4.829154 2.528575 3.455808 6.032762 5.411947 22 C 3.915522 4.547873 6.180630 4.770630 2.436395 23 C 5.075014 5.074545 2.792691 5.195454 6.528454 24 C 4.940209 5.517299 7.019179 5.351668 3.585572 25 C 5.612380 3.474720 4.082212 6.531052 6.171334 26 C 6.159809 6.697058 8.324826 6.588099 4.722604 27 C 5.223597 5.702436 7.005784 5.439308 4.124991 28 C 7.353196 7.809704 9.421959 7.673073 5.972286 29 C 6.584902 6.972182 8.273903 6.707063 5.509736 30 C 7.536853 7.930414 9.400791 7.725792 6.302169 31 C 8.917543 9.253725 10.702353 9.039744 7.719357 32 H 1.093468 2.822030 2.633778 2.149960 2.110415 33 H 2.842458 1.091674 3.462274 4.182320 2.623350 34 H 2.745621 1.089025 2.864116 4.224504 3.068220 35 H 2.166967 4.188966 3.543398 1.090504 2.754192 36 H 2.171127 4.245863 2.706136 1.092574 3.447285 37 H 2.163812 4.705960 4.019079 1.092491 2.726411 38 H 3.224090 2.423422 2.714953 3.778753 3.754313 39 H 3.750625 3.881758 2.129998 3.627248 4.936273 40 H 5.162459 5.067572 3.424271 5.647826 6.474507 41 H 5.622991 5.708181 3.422477 5.388825 7.022394 42 H 4.986647 2.864436 3.751671 6.271729 5.565951 43 H 4.950510 5.418634 7.180129 5.814023 3.496089 44 H 6.467819 4.457818 4.880281 7.254513 7.021415 45 H 6.338995 6.915923 8.606219 6.862073 4.846498 46 H 4.579257 5.054788 6.143953 4.723239 3.723805 47 H 8.289088 8.735938 10.413622 8.629539 6.866357 48 H 7.051646 7.371384 8.509349 7.060975 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629242 6.795498 0.000000 19 C 1.383824 2.782929 7.990956 0.000000 20 C 2.755983 1.390653 8.134260 2.424456 0.000000 21 C 3.507470 4.150245 6.834309 4.228085 4.783343 22 C 6.653973 7.279229 1.367493 8.009129 8.549064 23 C 2.365002 2.384212 8.634178 1.386010 1.384998 24 C 7.898613 7.768190 1.475717 9.252259 9.141073 25 C 4.679760 4.176743 7.309249 5.291780 4.839235 26 C 9.122432 9.132776 2.510166 10.487801 10.500055 27 C 8.070557 7.526634 2.483627 9.377283 8.904938 28 C 10.311100 10.121019 3.780565 11.669236 11.501239 29 C 9.388962 8.691869 3.763269 10.677515 10.058583 30 C 10.432014 9.925692 4.269777 11.756986 11.303120 31 C 11.779548 11.144949 5.705074 13.089532 12.511949 32 H 2.752657 3.847501 4.310252 3.981521 4.817534 33 H 4.137887 4.472843 3.614554 5.461310 5.724967 34 H 2.924137 4.162174 4.691494 4.203966 5.160175 35 H 4.569106 3.833373 4.108216 5.591211 4.990698 36 H 3.382867 3.002380 5.356053 4.169277 3.852620 37 H 4.562559 4.628481 4.322251 5.530384 5.582813 38 H 3.997663 2.875635 4.910875 5.046211 4.189702 39 H 3.350407 1.082991 6.585571 3.865881 2.145746 40 H 2.151638 3.865305 8.646181 1.082430 3.409723 41 H 3.839015 2.163343 8.900928 3.399593 1.083107 42 H 3.408218 4.635884 7.084708 4.056016 5.149580 43 H 7.571024 8.316326 2.212138 8.915872 9.573257 44 H 5.564285 4.715910 8.036224 6.059535 5.269588 45 H 9.261004 9.534264 2.740456 10.626884 10.874308 46 H 7.292820 6.555269 2.672246 8.557440 7.925270 47 H 11.250919 11.156297 4.655167 12.616685 12.534225 48 H 9.713922 8.762319 4.630496 10.948671 10.096783 21 22 23 24 25 21 C 0.000000 22 C 6.883643 0.000000 23 C 4.794081 8.842617 0.000000 24 C 7.836858 2.538236 9.782012 0.000000 25 C 2.090758 7.714243 5.337657 8.011789 0.000000 26 C 8.962123 3.032472 11.089377 1.400410 9.214413 27 C 7.904752 3.763394 9.719264 1.400180 7.717749 28 C 9.991493 4.412568 12.187458 2.421604 10.032107 29 C 9.051540 4.946521 10.949346 2.421763 8.671697 30 C 10.032827 5.208666 12.125516 2.794252 9.787044 31 C 11.264250 6.620029 13.397096 4.229572 10.866834 32 H 4.832400 4.221654 4.844467 5.693786 5.970308 33 H 3.239824 3.839505 6.111269 4.610051 3.884128 34 H 2.644982 4.512781 5.148884 5.949018 4.135965 35 H 6.342250 4.879190 5.738606 4.915898 6.512703 36 H 6.020618 5.792045 4.340018 6.411941 6.495233 37 H 6.910561 4.657973 5.956813 5.393562 7.551837 38 H 3.706221 5.655103 5.089484 5.584830 3.186889 39 H 4.601450 7.259718 3.369524 7.387642 4.190828 40 H 4.716439 8.514374 2.161244 9.971967 6.020213 41 H 5.589641 9.418999 2.144022 9.810763 5.315739 42 H 1.080335 6.930042 4.875809 8.206596 3.150129 43 H 7.622360 1.079864 9.812687 2.942944 8.518550 44 H 3.134926 8.552269 5.900706 8.602961 1.080376 45 H 9.178569 2.745581 11.343448 2.162023 9.655639 46 H 7.215246 4.024584 8.804367 2.146264 6.909365 47 H 10.891769 5.076199 13.183325 3.404405 10.994623 48 H 9.318762 5.884796 11.090339 3.404817 8.700777 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385534 2.788353 0.000000 29 C 2.788428 1.385955 2.425847 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453986 2.454446 1.435321 32 H 6.804442 6.147605 8.073930 7.526057 8.390386 33 H 5.750821 4.818681 6.824170 6.056591 6.956068 34 H 7.015322 6.353325 8.221865 7.662932 8.507946 35 H 6.210147 4.757937 7.160896 5.938375 7.045203 36 H 7.669198 6.419490 8.737477 7.657856 8.733883 37 H 6.493521 5.652950 7.607513 6.899602 7.785998 38 H 6.944193 5.172101 7.784651 6.247498 7.483225 39 H 8.780641 6.968204 9.661168 8.040812 9.333610 40 H 11.149545 10.204519 12.379698 11.531986 12.556089 41 H 11.192480 9.447362 12.120982 10.522450 11.817582 42 H 9.263575 8.440701 10.375301 9.645261 10.549475 43 H 2.930446 4.299416 4.259053 5.300301 5.283874 44 H 9.809204 8.158478 10.519556 8.993203 10.147640 45 H 1.084319 3.401955 2.131924 3.872582 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146992 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270094 3.313895 0.000000 34 H 9.872045 2.594756 1.778499 0.000000 35 H 8.294539 3.058489 4.278946 4.728817 0.000000 36 H 10.021392 2.493460 4.742644 4.532209 1.775994 37 H 9.104928 2.475120 4.897086 4.856673 1.774472 38 H 8.649758 4.034888 2.569652 3.478578 3.478430 39 H 10.483944 4.302063 4.508552 4.618804 3.515484 40 H 13.915323 4.512839 6.141369 4.679041 6.467962 41 H 12.962903 5.792843 6.572456 6.160387 5.545448 42 H 11.829239 4.755468 3.633448 2.541219 6.740841 43 H 6.623980 5.157248 4.670310 5.287126 5.937298 44 H 11.132136 6.907449 4.774206 5.187606 7.119993 45 H 4.583849 6.829577 6.007219 7.069097 6.643112 46 H 4.598123 5.586606 4.273050 5.818185 3.954985 47 H 2.675284 8.948484 7.739457 9.080343 8.161420 48 H 2.675750 8.057719 6.506862 8.166000 6.183201 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977549 4.813980 0.000000 39 H 3.143382 4.684393 2.397735 0.000000 40 H 4.979206 6.186128 6.023229 4.948233 0.000000 41 H 4.515162 6.282230 4.737396 2.494676 4.297680 42 H 6.246903 7.042618 4.523149 5.258160 4.312545 43 H 6.830866 5.624809 6.643552 8.317688 9.353732 44 H 7.182728 8.308140 3.710968 4.566173 6.818731 45 H 7.950138 6.656948 7.497111 9.292684 11.200911 46 H 5.626319 5.096704 4.213140 5.940930 9.436942 47 H 9.706088 8.494175 8.831163 10.722191 13.289938 48 H 7.927355 7.346606 6.302281 8.005894 11.860395 41 42 43 44 45 41 H 0.000000 42 H 6.046406 0.000000 43 H 10.462212 7.600759 0.000000 44 H 5.546902 4.165934 9.359549 0.000000 45 H 11.636211 9.358010 2.296368 10.332092 0.000000 46 H 8.423848 7.820388 4.765315 7.320217 4.294492 47 H 13.174191 11.229013 4.716392 11.492211 2.455403 48 H 10.457895 10.006180 6.316239 8.899032 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478932 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833513 0.0627591 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2709762233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2288481681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000002 0.000005 0.000004 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000002931 -0.000002597 2 9 0.000000218 -0.000002048 -0.000000512 3 9 -0.000001233 0.000001751 -0.000000001 4 8 -0.000000589 0.000001756 -0.000000252 5 7 -0.000001595 -0.000000398 0.000003235 6 7 -0.000000225 -0.000000564 -0.000000730 7 7 0.000000941 0.000000690 0.000002897 8 7 0.000000463 -0.000001251 0.000004722 9 7 -0.000000877 0.000001616 -0.000000246 10 6 0.000000102 -0.000000009 0.000001049 11 6 0.000000492 -0.000000385 -0.000001385 12 6 0.000000501 -0.000001287 0.000000385 13 6 -0.000000452 0.000000503 -0.000000074 14 6 -0.000000404 0.000000923 -0.000002995 15 6 0.000000208 -0.000001035 -0.000001495 16 6 0.000001288 -0.000000427 0.000000504 17 6 -0.000000601 0.000002490 0.000000129 18 6 0.000000419 -0.000000934 -0.000001315 19 6 -0.000001422 -0.000000164 -0.000001071 20 6 -0.000000415 0.000002476 0.000000436 21 6 0.000000906 -0.000001865 0.000003945 22 6 0.000000870 -0.000003058 -0.000001978 23 6 0.000001340 0.000001380 0.000001271 24 6 0.000000247 -0.000001056 -0.000001354 25 6 -0.000000069 0.000000205 0.000005846 26 6 0.000000257 -0.000001244 -0.000002146 27 6 -0.000000270 0.000000993 -0.000000820 28 6 -0.000000512 -0.000001050 -0.000001600 29 6 0.000000053 0.000001261 0.000000083 30 6 -0.000000122 0.000000683 -0.000001085 31 6 0.000000558 0.000001517 -0.000000679 32 1 0.000000394 -0.000001541 -0.000001835 33 1 0.000000317 -0.000001147 0.000001587 34 1 0.000000077 -0.000002327 0.000000882 35 1 -0.000000457 0.000001918 -0.000002287 36 1 -0.000000453 0.000001547 -0.000002862 37 1 -0.000000178 0.000000580 -0.000004115 38 1 0.000000245 0.000001973 0.000001876 39 1 -0.000000366 0.000003053 0.000000843 40 1 0.000000459 -0.000001154 -0.000000071 41 1 -0.000000670 0.000003827 0.000000861 42 1 0.000000011 -0.000002360 0.000003382 43 1 0.000000790 -0.000003999 -0.000002159 44 1 -0.000000193 0.000001399 0.000005897 45 1 0.000000357 -0.000002899 -0.000002025 46 1 -0.000000187 0.000001520 -0.000000400 47 1 0.000000297 -0.000001649 -0.000001734 48 1 -0.000000462 0.000002723 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001009 RMS 0.000000271 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 19 27 59 62 73 78 79 DE= 1.16D-10 DEPred=-1.10D-10 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00265 0.00287 0.00362 0.00525 0.00669 Eigenvalues --- 0.00847 0.01028 0.01109 0.01478 0.01518 Eigenvalues --- 0.01751 0.01859 0.01977 0.02098 0.02109 Eigenvalues --- 0.02151 0.02166 0.02187 0.02197 0.02203 Eigenvalues --- 0.02210 0.02215 0.02229 0.02250 0.02260 Eigenvalues --- 0.02275 0.02285 0.02303 0.02328 0.02481 Eigenvalues --- 0.02520 0.02747 0.03368 0.03821 0.03944 Eigenvalues --- 0.04934 0.05222 0.05376 0.05529 0.05615 Eigenvalues --- 0.05670 0.05869 0.06505 0.06518 0.07162 Eigenvalues --- 0.07707 0.08284 0.08359 0.09323 0.12346 Eigenvalues --- 0.14167 0.14527 0.15310 0.15918 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16022 0.16113 0.16175 0.16325 0.17043 Eigenvalues --- 0.17885 0.19422 0.20266 0.21922 0.22015 Eigenvalues --- 0.22786 0.22932 0.23266 0.23753 0.24029 Eigenvalues --- 0.24520 0.24848 0.24869 0.25055 0.25127 Eigenvalues --- 0.25320 0.25870 0.26172 0.26866 0.27408 Eigenvalues --- 0.28519 0.29320 0.29713 0.30278 0.31935 Eigenvalues --- 0.32543 0.32861 0.33065 0.34512 0.34536 Eigenvalues --- 0.34607 0.34691 0.34809 0.34940 0.35054 Eigenvalues --- 0.35430 0.35487 0.35523 0.35616 0.35638 Eigenvalues --- 0.35718 0.35746 0.36002 0.36069 0.36193 Eigenvalues --- 0.36413 0.40173 0.41630 0.42096 0.42616 Eigenvalues --- 0.42823 0.43569 0.44263 0.45762 0.46116 Eigenvalues --- 0.46679 0.46822 0.47297 0.47781 0.47803 Eigenvalues --- 0.48079 0.49023 0.49356 0.50261 0.51711 Eigenvalues --- 0.52551 0.53567 0.54783 0.56446 0.60852 Eigenvalues --- 0.63569 0.65166 1.27728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.25535674D-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= 2.64600818D-03 Quartic linear search produced a step of -0.77300. Iteration 1 RMS(Cart)= 0.00006092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00001 1.87534 A3 2.09737 -0.00000 -0.00000 -0.00000 -0.00001 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00001 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00001 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00001 1.91042 A14 1.92147 -0.00000 -0.00001 -0.00001 -0.00001 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00001 1.85619 A18 1.92571 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89975 0.00000 0.00001 0.00000 0.00001 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00001 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 0.00000 1.90740 A27 2.14516 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89810 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09110 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00001 2.12470 A51 2.06652 0.00000 -0.00000 0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A55 2.14134 0.00000 0.00000 0.00000 0.00001 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00001 2.21399 A57 1.92104 -0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 -0.00000 2.12127 A64 2.08433 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 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D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 -0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.904761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760998 -1.705532 2.595687 2 9 0 -3.549869 -0.990188 1.769156 3 9 0 -6.992513 -0.954765 -1.395905 4 8 0 -0.814899 0.233589 -1.268204 5 7 0 -2.115211 2.018395 0.699898 6 7 0 1.554677 -1.054380 0.250360 7 7 0 -1.846345 2.725104 -0.422547 8 7 0 -3.654742 3.571743 0.625273 9 7 0 8.629462 0.996639 -1.668689 10 6 0 -1.513370 -0.223595 -0.136421 11 6 0 -0.879285 -1.582894 0.286744 12 6 0 -1.363363 0.816503 1.001559 13 6 0 -2.998606 -0.432844 -0.467605 14 6 0 -0.818257 -2.562424 -0.889783 15 6 0 0.488375 -1.411253 0.896974 16 6 0 -3.943187 -0.800863 0.488937 17 6 0 -3.470810 -0.251704 -1.767519 18 6 0 2.657446 -0.985973 1.075777 19 6 0 -5.286576 -0.982345 0.210828 20 6 0 -4.810226 -0.423471 -2.099742 21 6 0 -3.199244 2.529257 1.301092 22 6 0 2.415487 -1.303185 2.383779 23 6 0 -5.696064 -0.785856 -1.098648 24 6 0 3.952185 -0.574305 0.499652 25 6 0 -2.796541 3.644147 -0.421151 26 6 0 5.150532 -0.725451 1.208359 27 6 0 3.987686 -0.017308 -0.784481 28 6 0 6.355398 -0.321091 0.656548 29 6 0 5.187287 0.388542 -1.347612 30 6 0 6.376817 0.239190 -0.626064 31 6 0 7.622621 0.657855 -1.202985 32 1 0 -1.531813 -1.999909 1.058739 33 1 0 -0.308658 1.079658 1.102061 34 1 0 -1.729346 0.428567 1.951052 35 1 0 -0.158129 -2.178141 -1.668086 36 1 0 -1.813820 -2.714015 -1.313569 37 1 0 -0.436523 -3.528294 -0.550797 38 1 0 -1.009702 1.181066 -1.368018 39 1 0 -2.757258 0.025071 -2.533749 40 1 0 -5.983818 -1.264718 0.989143 41 1 0 -5.164382 -0.280441 -3.113268 42 1 0 -3.607916 2.119716 2.213445 43 1 0 3.100195 -1.310074 3.218785 44 1 0 -2.865042 4.390489 -1.199285 45 1 0 5.151545 -1.173509 2.195776 46 1 0 3.060958 0.095122 -1.334478 47 1 0 7.278839 -0.442834 1.211028 48 1 0 5.206604 0.821523 -2.341276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447297 0.000000 3 F 8.752908 4.676608 0.000000 4 O 4.601445 4.266527 6.292170 0.000000 5 N 5.072892 3.500447 6.084418 2.958001 0.000000 6 N 2.560173 5.326092 8.704858 3.095123 4.807506 7 N 5.961418 4.637774 6.400930 2.826068 1.353369 8 N 7.157578 4.704326 5.976216 4.774226 2.188290 9 N 9.348762 12.810245 15.745745 9.483596 11.049986 10 C 3.851403 2.892441 5.669384 1.406347 2.467420 11 C 2.834923 3.111409 6.371609 2.391990 3.829816 12 C 3.662624 2.938392 6.369659 2.406745 1.449421 13 C 5.013792 2.370153 4.133453 2.419435 2.855175 14 C 3.921328 4.123541 6.400168 2.821507 5.019271 15 C 1.745436 4.152760 7.837688 3.015298 4.310450 16 C 5.233181 1.352592 3.588133 3.734143 3.366633 17 C 6.249750 3.613818 3.610372 2.745667 3.616510 18 C 2.534641 6.245923 9.961520 4.363342 5.652059 19 C 6.540926 2.333366 2.343624 4.864353 4.393311 20 C 7.397924 4.108290 2.353728 4.133500 4.589532 21 C 5.940785 3.567704 5.813871 4.190045 1.340724 22 C 1.715844 6.005098 10.144844 5.112147 5.864774 23 C 7.495837 3.587786 1.340772 4.989368 4.890920 24 C 3.982048 7.620067 11.114148 5.148116 6.601173 25 C 7.097637 5.180927 6.301295 4.034391 2.089026 26 C 4.706723 8.722475 12.421285 6.529892 7.783203 27 C 4.968616 8.017624 11.037093 4.833400 6.602486 28 C 6.080644 9.989990 13.519646 7.444830 8.787849 29 C 6.287033 9.378328 12.253747 6.004710 7.757267 30 C 6.760107 10.285308 13.444596 7.220329 8.777146 31 C 8.191299 11.677937 14.705098 8.448432 10.014860 32 H 2.775941 2.365752 6.077569 3.304110 4.076259 33 H 3.336520 3.903169 7.419746 2.567152 2.075234 34 H 3.342416 2.315223 6.388791 3.352289 2.059571 35 H 4.387244 4.972903 6.948347 2.531342 5.200811 36 H 4.788425 3.935561 5.469972 3.112599 5.151756 37 H 3.828431 4.638652 7.093536 3.848324 5.928574 38 H 5.213327 4.583520 6.352682 0.972432 2.489889 39 H 6.456332 4.491545 4.493568 2.327626 3.852537 40 H 6.947507 2.570582 2.608062 5.835946 5.082186 41 H 8.350640 5.191191 2.597328 4.752525 5.396511 42 H 5.819454 3.142016 5.825404 4.845647 2.128205 43 H 2.452851 6.813744 11.103349 6.151741 6.680117 44 H 8.044343 6.183229 6.756213 4.635477 3.129852 45 H 4.440706 8.713795 12.665944 7.041131 8.076610 46 H 4.896771 7.383325 10.108329 3.878896 5.884759 47 H 6.781883 10.856889 14.516531 8.491922 9.724561 48 H 7.107954 9.841431 12.363954 6.144562 8.018118 6 7 8 9 10 6 N 0.000000 7 N 5.128767 0.000000 8 N 6.977079 2.255000 0.000000 9 N 7.611965 10.690322 12.759118 0.000000 10 C 3.201986 2.981201 4.423826 10.330241 0.000000 11 C 2.490948 4.471816 5.864132 10.044600 1.558469 12 C 3.546753 2.429836 3.603243 10.345009 1.548968 13 C 4.651254 3.361900 4.202573 11.777011 1.536031 14 C 3.033964 5.406775 6.925969 10.125860 2.553597 15 C 1.297100 4.929655 6.486099 8.868928 2.546649 16 C 5.508875 4.202379 4.384230 12.882464 2.574553 17 C 5.474636 3.648180 4.514204 12.164896 2.548105 18 C 1.379164 6.025047 7.798682 6.864971 4.409802 19 C 6.841747 5.097208 4.855344 14.181153 3.864371 20 C 6.814177 4.638006 4.972181 13.521381 3.842374 21 C 6.045350 2.199915 1.323249 12.291737 3.533667 22 C 2.313953 6.501214 7.981538 7.766929 4.790912 23 C 7.380052 5.253979 5.111513 14.447247 4.328620 24 C 2.457776 6.734946 8.664343 5.389480 5.513609 25 C 6.438958 1.321936 1.355269 11.794880 4.084975 26 C 3.735791 7.970098 9.815229 4.831765 6.816736 27 C 2.840061 6.456604 8.560105 4.832805 5.542938 28 C 4.873358 8.815459 10.740486 3.509204 7.909223 29 C 4.222723 7.469085 9.602422 3.510192 6.836702 30 C 5.068972 8.593112 10.644432 2.595228 7.918900 31 C 6.470233 9.723369 11.790343 1.159907 9.240176 32 H 3.327750 4.961742 5.978129 10.939364 2.141037 33 H 2.958299 2.719632 4.199297 9.358095 2.164171 34 H 3.984507 3.304806 3.917192 10.987727 2.197613 35 H 2.806595 5.333221 7.109639 9.343500 2.828945 36 H 4.067804 5.511714 6.830729 11.088607 2.770946 37 H 3.275206 6.411632 7.883565 10.193958 3.500335 38 H 3.767281 1.994477 4.084701 9.645616 1.934835 39 H 5.244927 3.546423 4.833609 11.460788 2.712245 40 H 7.577529 5.918634 5.380367 15.024173 4.726069 41 H 7.553723 5.223280 5.576291 13.927953 4.711129 42 H 6.370319 3.227705 2.152409 12.887424 3.924296 43 H 3.356420 7.349164 8.728552 7.731825 5.807136 44 H 7.161144 2.101089 2.150113 11.994256 4.924070 45 H 4.091002 8.427648 10.125936 5.633786 7.124786 46 H 2.470212 5.641812 7.812051 5.650900 4.739346 47 H 5.836344 9.796600 11.662038 3.491280 8.897563 48 H 4.855117 7.553093 9.741025 3.492707 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526495 2.528503 0.000000 14 C 1.532129 3.910429 3.076892 0.000000 15 C 1.507427 2.898752 3.870193 2.494992 0.000000 16 C 3.168588 3.087742 1.393788 3.843065 4.491972 17 C 3.564837 3.640081 1.394835 3.625725 4.911132 18 C 3.672513 4.406964 5.888879 4.292917 2.217589 19 C 4.448667 4.387791 2.448884 4.865580 5.831365 20 C 4.742560 4.799632 2.438428 4.687743 6.166944 21 C 4.829171 2.528578 3.455805 6.032764 5.411974 22 C 3.915522 4.547891 6.180638 4.770639 2.436397 23 C 5.075031 5.074517 2.792690 5.195461 6.528470 24 C 4.940211 5.517364 7.019194 5.351660 3.585572 25 C 5.612391 3.474719 4.082259 6.531060 6.171320 26 C 6.159812 6.697105 8.324838 6.588104 4.722605 27 C 5.223599 5.702534 7.005808 5.439283 4.124991 28 C 7.353199 7.809764 9.421974 7.673072 5.972287 29 C 6.584905 6.972285 8.273930 6.707039 5.509737 30 C 7.536858 7.930500 9.400813 7.725781 6.302171 31 C 8.917548 9.253815 10.702377 9.039730 7.719359 32 H 1.093467 2.822024 2.633799 2.149959 2.110413 33 H 2.842453 1.091674 3.462272 4.182331 2.623349 34 H 2.745633 1.089025 2.864079 4.224506 3.068274 35 H 2.166967 4.188971 3.543377 1.090504 2.754200 36 H 2.171127 4.245855 2.706125 1.092575 3.447288 37 H 2.163815 4.705964 4.019079 1.092491 2.726415 38 H 3.224084 2.423401 2.714993 3.778766 3.754269 39 H 3.750669 3.881715 2.129997 3.627324 4.936296 40 H 5.162447 5.067568 3.424269 5.647780 6.474507 41 H 5.623035 5.708137 3.422477 5.388890 7.022424 42 H 4.986675 2.864447 3.751646 6.271734 5.566007 43 H 4.950511 5.418650 7.180137 5.814033 3.496090 44 H 6.467829 4.457817 4.880342 7.254523 7.021390 45 H 6.338999 6.915947 8.606226 6.862091 4.846500 46 H 4.579259 5.054906 6.143983 4.723200 3.723806 47 H 8.289091 8.735986 10.413634 8.629545 6.866358 48 H 7.051649 7.371501 8.509380 7.060940 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383826 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507527 4.150164 6.834356 4.228117 4.783256 22 C 6.653983 7.279243 1.367493 8.009147 8.549081 23 C 2.365001 2.384211 8.634194 1.386008 1.384999 24 C 7.898630 7.768203 1.475717 9.252277 9.141086 25 C 4.679869 4.176721 7.309225 5.291890 4.839226 26 C 9.122444 9.132788 2.510165 10.487817 10.500068 27 C 8.070583 7.526650 2.483628 9.377306 8.904950 28 C 10.311117 10.121031 3.780564 11.669253 11.501251 29 C 9.388991 8.691885 3.763270 10.677540 10.058594 30 C 10.432039 9.925707 4.269779 11.757010 11.303132 31 C 11.779575 11.144963 5.705076 13.089557 12.511959 32 H 2.752655 3.847553 4.310249 3.981537 4.817588 33 H 4.137884 4.472831 3.614595 5.461302 5.724950 34 H 2.924102 4.162119 4.691586 4.203919 5.160109 35 H 4.569060 3.833392 4.108225 5.591173 4.990711 36 H 3.382807 3.002442 5.356055 4.169233 3.852676 37 H 4.562523 4.628536 4.322243 5.530366 5.582870 38 H 3.997707 2.875670 4.910821 5.046261 4.189742 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839015 2.163343 8.900948 3.399591 1.083106 42 H 3.408243 4.635785 7.084798 4.056002 5.149459 43 H 7.571037 8.316338 2.212137 8.915893 9.573273 44 H 5.564407 4.715909 8.036176 6.059669 5.269608 45 H 9.261010 9.534276 2.740455 10.626896 10.874323 46 H 7.292852 6.555288 2.672250 8.557467 7.925283 47 H 11.250932 11.156309 4.655166 12.616701 12.534236 48 H 9.713955 8.762335 4.630496 10.948699 10.096793 21 22 23 24 25 21 C 0.000000 22 C 6.883678 0.000000 23 C 4.794042 8.842635 0.000000 24 C 7.836922 2.538236 9.782026 0.000000 25 C 2.090758 7.714205 5.337711 8.011773 0.000000 26 C 8.962170 3.032468 11.089391 1.400410 9.214372 27 C 7.904845 3.763398 9.719279 1.400180 7.717771 28 C 9.991551 4.412565 12.187471 2.421604 10.032075 29 C 9.051640 4.946524 10.949361 2.421763 8.671724 30 C 10.032910 5.208667 12.125532 2.794253 9.787043 31 C 11.264338 6.620031 13.397110 4.229574 10.866837 32 H 4.832432 4.221650 4.844506 5.693782 5.970341 33 H 3.239821 3.839493 6.111253 4.610127 3.884113 34 H 2.644985 4.512855 5.148820 5.949127 4.135965 35 H 6.342239 4.879207 5.738592 4.915899 6.512687 36 H 6.020611 5.792051 4.340024 6.411938 6.495258 37 H 6.910574 4.657983 5.956835 5.393538 7.551847 38 H 3.706192 5.655034 5.089531 5.584787 3.186866 39 H 4.601337 7.259727 3.369525 7.387652 4.190742 40 H 4.716504 8.514388 2.161246 9.971982 6.020350 41 H 5.589521 9.419021 2.144021 9.810777 5.315689 42 H 1.080335 6.930127 4.875722 8.206703 3.150129 43 H 7.622397 1.079864 9.812707 2.942945 8.518505 44 H 3.134926 8.552208 5.900793 8.602915 1.080376 45 H 9.178595 2.745573 11.343462 2.162023 9.655577 46 H 7.215357 4.024591 8.804384 2.146265 6.909416 47 H 10.891816 5.076194 13.183338 3.404404 10.994576 48 H 9.318877 5.884799 11.090354 3.404816 8.700828 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720127 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147604 8.073926 7.526056 8.390385 33 H 5.750868 4.818812 6.824238 6.056727 6.956176 34 H 7.015417 6.353456 8.221971 7.663067 8.508071 35 H 6.210163 4.757913 7.160907 5.938353 7.045199 36 H 7.669205 6.419473 8.737480 7.657840 8.733878 37 H 6.493515 5.652898 7.607497 6.899547 7.785962 38 H 6.944135 5.172089 7.784603 6.247494 7.483201 39 H 8.780650 6.968214 9.661176 8.040822 9.333619 40 H 11.149557 10.204541 12.379713 11.532011 12.556111 41 H 11.192495 9.447372 12.120994 10.522458 11.817592 42 H 9.263671 8.440830 10.375408 9.645397 10.549601 43 H 2.930440 4.299421 4.259047 5.300304 5.283874 44 H 9.809129 8.158469 10.519487 8.993196 10.147602 45 H 1.084319 3.401955 2.131924 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147791 3.407674 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270209 3.313867 0.000000 34 H 9.872174 2.594752 1.778499 0.000000 35 H 8.294532 3.058488 4.278975 4.728828 0.000000 36 H 10.021385 2.493456 4.742651 4.532186 1.775994 37 H 9.104888 2.475122 4.897092 4.856685 1.774471 38 H 8.649739 4.034891 2.569637 3.478558 3.478432 39 H 10.483952 4.302120 4.508537 4.618750 3.515535 40 H 13.915348 4.512837 6.141359 4.678997 6.467910 41 H 12.962910 5.792908 6.572437 6.160317 5.545483 42 H 11.829370 4.755508 3.633456 2.541232 6.740837 43 H 6.623982 5.157244 4.670291 5.287200 5.937316 44 H 11.132099 6.907485 4.774190 5.187606 7.119975 45 H 4.583851 6.829572 6.007228 7.069172 6.643143 46 H 4.598122 5.586608 4.273213 5.818325 3.954939 47 H 2.675288 8.948478 7.739507 9.080439 8.161439 48 H 2.675749 8.057719 6.507021 8.166143 6.183165 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977590 4.813985 0.000000 39 H 3.143487 4.684476 2.397750 0.000000 40 H 4.979139 6.186087 6.023279 4.948233 0.000000 41 H 4.515248 6.282313 4.737432 2.494679 4.297680 42 H 6.246884 7.042641 4.523125 5.258042 4.312565 43 H 6.830873 5.624822 6.643477 8.317693 9.353751 44 H 7.182764 8.308150 3.710950 4.566101 6.818897 45 H 7.950155 6.656964 7.497040 9.292694 11.200919 46 H 5.626291 5.096633 4.213155 5.940942 9.436967 47 H 9.706096 8.494169 8.831107 10.722198 13.289951 48 H 7.927330 7.346536 6.302298 8.005903 11.860423 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462231 7.600850 0.000000 44 H 5.546880 4.165933 9.359477 0.000000 45 H 11.636230 9.358087 2.296352 10.331997 0.000000 46 H 8.423856 7.820526 4.765324 7.320241 4.294493 47 H 13.174204 11.229112 4.716382 11.492125 2.455401 48 H 10.457898 10.006326 6.316244 8.899052 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833507 0.0627588 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2682340142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2261061054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.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= 0.000002 -0.000006 -0.000006 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2287 1767. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000681 -0.000003353 -0.000002128 2 9 0.000000414 -0.000002090 -0.000000624 3 9 -0.000000015 0.000001749 0.000000465 4 8 0.000000082 0.000001517 0.000000750 5 7 0.000000800 -0.000000796 0.000002890 6 7 0.000000391 0.000000133 -0.000001730 7 7 0.000000140 0.000000980 0.000004065 8 7 0.000000018 -0.000000575 0.000005416 9 7 -0.000000025 0.000001858 -0.000000420 10 6 -0.000000170 0.000000206 -0.000000203 11 6 -0.000000016 -0.000000517 -0.000001676 12 6 -0.000000009 -0.000001164 0.000001678 13 6 0.000000141 0.000000886 -0.000000062 14 6 -0.000000167 0.000001070 -0.000002775 15 6 -0.000000152 -0.000001323 -0.000001212 16 6 -0.000000564 -0.000000623 0.000000218 17 6 -0.000000068 0.000001822 0.000000620 18 6 0.000000080 -0.000001899 -0.000001864 19 6 0.000000762 -0.000000229 0.000000471 20 6 -0.000000644 0.000002611 0.000000605 21 6 -0.000000193 -0.000001599 0.000003664 22 6 0.000000294 -0.000002551 -0.000001843 23 6 -0.000000641 0.000001496 -0.000000362 24 6 0.000000091 -0.000000560 -0.000001234 25 6 -0.000000092 0.000000065 0.000004475 26 6 0.000000216 -0.000001686 -0.000001607 27 6 -0.000000099 0.000000823 -0.000000705 28 6 0.000000355 -0.000000988 -0.000001298 29 6 -0.000000433 0.000001644 -0.000000668 30 6 -0.000000158 0.000000568 -0.000000828 31 6 -0.000000527 0.000001171 -0.000000477 32 1 0.000000045 -0.000001118 -0.000002095 33 1 0.000000215 -0.000001318 0.000001399 34 1 0.000000520 -0.000002373 0.000001005 35 1 -0.000000335 0.000001969 -0.000002512 36 1 -0.000000276 0.000001619 -0.000002771 37 1 -0.000000211 0.000000671 -0.000003961 38 1 -0.000000479 0.000001496 0.000001611 39 1 -0.000000567 0.000003058 0.000000614 40 1 0.000000013 -0.000001080 -0.000000329 41 1 -0.000000553 0.000003783 0.000000732 42 1 0.000000659 -0.000002644 0.000003332 43 1 0.000000552 -0.000003970 -0.000002013 44 1 -0.000000103 0.000001457 0.000005892 45 1 0.000000430 -0.000002733 -0.000002413 46 1 -0.000000209 0.000001533 -0.000000351 47 1 0.000000226 -0.000001650 -0.000001850 48 1 -0.000000421 0.000002653 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005892 RMS 0.000001640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000132 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 67 79 80 DE= -6.91D-11 DEPred=-8.90D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00297 0.00318 0.00334 0.00498 0.00606 Eigenvalues --- 0.00832 0.00988 0.01190 0.01487 0.01528 Eigenvalues --- 0.01735 0.01861 0.01930 0.02091 0.02104 Eigenvalues --- 0.02150 0.02166 0.02187 0.02196 0.02209 Eigenvalues --- 0.02209 0.02217 0.02225 0.02250 0.02264 Eigenvalues --- 0.02276 0.02284 0.02311 0.02324 0.02485 Eigenvalues --- 0.02530 0.02729 0.02920 0.03793 0.03934 Eigenvalues --- 0.04951 0.05091 0.05323 0.05616 0.05623 Eigenvalues --- 0.05683 0.05941 0.06519 0.06557 0.06781 Eigenvalues --- 0.07841 0.08222 0.08319 0.09355 0.12353 Eigenvalues --- 0.14548 0.15180 0.15392 0.15949 0.15976 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16012 Eigenvalues --- 0.16026 0.16144 0.16176 0.16345 0.17100 Eigenvalues --- 0.17748 0.19442 0.20533 0.22003 0.22130 Eigenvalues --- 0.22816 0.23059 0.23277 0.23928 0.24047 Eigenvalues --- 0.24412 0.24731 0.24854 0.24998 0.25163 Eigenvalues --- 0.25178 0.25865 0.26233 0.26790 0.27618 Eigenvalues --- 0.28554 0.29354 0.29795 0.30930 0.31980 Eigenvalues --- 0.32655 0.32909 0.33691 0.34516 0.34539 Eigenvalues --- 0.34608 0.34700 0.34843 0.34928 0.35070 Eigenvalues --- 0.35473 0.35489 0.35526 0.35635 0.35666 Eigenvalues --- 0.35731 0.35749 0.36010 0.36068 0.36259 Eigenvalues --- 0.36640 0.40442 0.41707 0.42120 0.42713 Eigenvalues --- 0.42924 0.43554 0.44426 0.45866 0.46397 Eigenvalues --- 0.46715 0.46884 0.47435 0.47824 0.47856 Eigenvalues --- 0.48166 0.49138 0.49454 0.50365 0.51922 Eigenvalues --- 0.52643 0.53586 0.54854 0.56498 0.61207 Eigenvalues --- 0.63989 0.65511 1.28281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.95213452D-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= 2.97076555D-03 Quartic linear search produced a step of -0.33876. Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 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1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94477 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 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-3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000039 0.000004 NO Predicted change in Energy=-7.766707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705517 2.595688 2 9 0 -3.549862 -0.990140 1.769164 3 9 0 -6.992501 -0.954779 -1.395903 4 8 0 -0.814894 0.233616 -1.268202 5 7 0 -2.115229 2.018408 0.699910 6 7 0 1.554684 -1.054357 0.250362 7 7 0 -1.846385 2.725124 -0.422536 8 7 0 -3.654840 3.571676 0.625258 9 7 0 8.629494 0.996577 -1.668690 10 6 0 -1.513364 -0.223570 -0.136419 11 6 0 -0.879278 -1.582868 0.286746 12 6 0 -1.363356 0.816529 1.001560 13 6 0 -2.998598 -0.432825 -0.467603 14 6 0 -0.818249 -2.562401 -0.889779 15 6 0 0.488382 -1.411229 0.896978 16 6 0 -3.943180 -0.800835 0.488942 17 6 0 -3.470800 -0.251709 -1.767521 18 6 0 2.657455 -0.985962 1.075778 19 6 0 -5.286567 -0.982326 0.210834 20 6 0 -4.810215 -0.423485 -2.099745 21 6 0 -3.199299 2.529215 1.301085 22 6 0 2.415496 -1.303175 2.383780 23 6 0 -5.696054 -0.785858 -1.098648 24 6 0 3.952198 -0.574304 0.499654 25 6 0 -2.796630 3.644117 -0.421157 26 6 0 5.150547 -0.725495 1.208347 27 6 0 3.987700 -0.017277 -0.784467 28 6 0 6.355417 -0.321149 0.656535 29 6 0 5.187304 0.388559 -1.347599 30 6 0 6.376838 0.239162 -0.626064 31 6 0 7.622647 0.657809 -1.202987 32 1 0 -1.531808 -1.999881 1.058740 33 1 0 -0.308654 1.079701 1.102044 34 1 0 -1.729316 0.428587 1.951061 35 1 0 -0.158113 -2.178124 -1.668078 36 1 0 -1.813809 -2.713987 -1.313570 37 1 0 -0.436523 -3.528272 -0.550787 38 1 0 -1.009719 1.181087 -1.368027 39 1 0 -2.757248 0.025058 -2.533755 40 1 0 -5.983811 -1.264692 0.989149 41 1 0 -5.164369 -0.280472 -3.113274 42 1 0 -3.607960 2.119657 2.213435 43 1 0 3.100206 -1.310070 3.218784 44 1 0 -2.865157 4.390453 -1.199295 45 1 0 5.151558 -1.173578 2.195752 46 1 0 3.060969 0.095186 -1.334453 47 1 0 7.278861 -0.442927 1.211003 48 1 0 5.206623 0.821561 -2.341254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072901 3.500405 6.084410 2.958009 0.000000 6 N 2.560173 5.326094 8.704854 3.095127 4.807519 7 N 5.961439 4.637734 6.400909 2.826082 1.353370 8 N 7.157588 4.704222 5.976107 4.774215 2.188291 9 N 9.348760 12.810254 15.745759 9.483615 11.050044 10 C 3.851407 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371601 2.391992 3.829813 12 C 3.662632 2.938380 6.369665 2.406745 1.449420 13 C 5.013794 2.370152 4.133453 2.419435 2.855165 14 C 3.921323 4.123553 6.400156 2.821511 5.019270 15 C 1.745436 4.152763 7.837682 3.015302 4.310456 16 C 5.233183 1.352591 3.588132 3.734143 3.366607 17 C 6.249747 3.613817 3.610372 2.745669 3.616520 18 C 2.534640 6.245926 9.961517 4.363349 5.652082 19 C 6.540924 2.333366 2.343623 4.864353 4.393288 20 C 7.397920 4.108290 2.353728 4.133502 4.589537 21 C 5.940789 3.567612 5.813806 4.190036 1.340725 22 C 1.715843 6.005102 10.144840 5.112154 5.864793 23 C 7.495834 3.587786 1.340772 4.989369 4.890912 24 C 3.982047 7.620071 11.114149 5.148127 6.601206 25 C 7.097656 5.180850 6.301214 4.034387 2.089026 26 C 4.706721 8.722482 12.421284 6.529906 7.783252 27 C 4.968616 8.017626 11.037099 4.833410 6.602509 28 C 6.080642 9.989998 13.519649 7.444846 8.787904 29 C 6.287032 9.378332 12.253756 6.004722 7.757299 30 C 6.760105 10.285314 13.444603 7.220344 8.777193 31 C 8.191297 11.677944 14.705108 8.448449 10.014913 32 H 2.775943 2.365760 6.077555 3.304109 4.076246 33 H 3.336554 3.903169 7.419748 2.567139 2.075234 34 H 3.342403 2.315224 6.388817 3.352288 2.059572 35 H 4.387236 4.972917 6.948346 2.531354 5.200822 36 H 4.788423 3.935579 5.469958 3.112596 5.151749 37 H 3.828423 4.638661 7.093514 3.848331 5.928571 38 H 5.213348 4.583506 6.352667 0.972432 2.489904 39 H 6.456330 4.491545 4.493568 2.327630 3.852560 40 H 6.947508 2.570585 2.608060 5.835946 5.082157 41 H 8.350634 5.191191 2.597330 4.752527 5.396524 42 H 5.819446 3.141909 5.825341 4.845634 2.128205 43 H 2.452851 6.813748 11.103346 6.151749 6.680139 44 H 8.044365 6.183151 6.756117 4.635474 3.129851 45 H 4.440703 8.713801 12.665939 7.041144 8.076664 46 H 4.896771 7.383324 10.108337 3.878900 5.884764 47 H 6.781881 10.856898 14.516533 8.491940 9.724624 48 H 7.107955 9.841434 12.363968 6.144574 8.018144 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977097 2.255002 0.000000 9 N 7.611966 10.690407 12.759240 0.000000 10 C 3.201988 2.981202 4.423796 10.330255 0.000000 11 C 2.490947 4.471820 5.864100 10.044600 1.558469 12 C 3.546755 2.429836 3.603240 10.345032 1.548969 13 C 4.651253 3.361885 4.202503 11.777025 1.536031 14 C 3.033962 5.406783 6.925928 10.125851 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508876 4.202349 4.384128 12.882476 2.574552 17 C 5.474631 3.648184 4.514148 12.164912 2.548105 18 C 1.379164 6.025087 7.798724 6.864970 4.409806 19 C 6.841745 5.097176 4.855226 14.181164 3.864370 20 C 6.814173 4.638002 4.972106 13.521397 3.842375 21 C 6.045359 2.199915 1.323248 12.291821 3.533642 22 C 2.313953 6.501248 7.981576 7.766926 4.790917 23 C 7.380049 5.253958 5.111409 14.447261 4.328620 24 C 2.457777 6.734999 8.664407 5.389478 5.513616 25 C 6.438985 1.321936 1.355270 11.795003 4.084954 26 C 3.735789 7.970170 9.815321 4.831763 6.816747 27 C 2.840065 6.456648 8.560159 4.832805 5.542943 28 C 4.873357 8.815539 10.740592 3.509202 7.909236 29 C 4.222726 7.469141 9.602496 3.510193 6.836711 30 C 5.068972 8.593185 10.644530 2.595227 7.918911 31 C 6.470232 9.723449 11.790455 1.159907 9.240189 32 H 3.327751 4.961734 5.978078 10.939364 2.141034 33 H 2.958310 2.719628 4.199313 9.358117 2.164170 34 H 3.984490 3.304807 3.917193 10.987727 2.197616 35 H 2.806589 5.333243 7.109620 9.343488 2.828951 36 H 4.067801 5.511709 6.830667 11.088597 2.770943 37 H 3.275210 6.411640 7.883521 10.193950 3.500334 38 H 3.767301 1.994496 4.084699 9.645666 1.934833 39 H 5.244922 3.546445 4.833584 11.460806 2.712247 40 H 7.577530 5.918596 5.380239 15.024184 4.726070 41 H 7.553716 5.223284 5.576230 13.927969 4.711130 42 H 6.370315 3.227705 2.152409 12.887493 3.924266 43 H 3.356420 7.349201 8.728601 7.731821 5.807142 44 H 7.161177 2.101088 2.150113 11.994404 4.924049 45 H 4.090996 8.427722 10.126032 5.633784 7.124796 46 H 2.470220 5.641834 7.812077 5.650901 4.739348 47 H 5.836341 9.796689 11.662160 3.491276 8.897577 48 H 4.855121 7.553142 9.741091 3.492709 7.149253 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843069 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406972 5.888881 4.292912 2.217589 19 C 4.448664 4.387792 2.448884 4.865578 5.831362 20 C 4.742550 4.799643 2.438428 4.687726 6.166938 21 C 4.829142 2.528576 3.455752 6.032730 5.411967 22 C 3.915522 4.547900 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195451 6.528465 24 C 4.940211 5.517375 7.019200 5.351655 3.585573 25 C 5.612374 3.474716 4.082206 6.531038 6.171329 26 C 6.159807 6.697129 8.324845 6.588086 4.722602 27 C 5.223604 5.702536 7.005815 5.439291 4.124995 28 C 7.353196 7.809789 9.421983 7.673055 5.972285 29 C 6.584909 6.972292 8.273939 6.707043 5.509740 30 C 7.536858 7.930518 9.400823 7.725773 6.302171 31 C 8.917548 9.253835 10.702388 9.039722 7.719359 32 H 1.093467 2.822022 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182338 2.623366 34 H 2.745626 1.089025 2.864096 4.224503 3.068257 35 H 2.166967 4.188977 3.543383 1.090504 2.754196 36 H 2.171127 4.245854 2.706119 1.092575 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726416 38 H 3.224087 2.423408 2.714980 3.778767 3.754285 39 H 3.750657 3.881729 2.129997 3.627302 4.936290 40 H 5.162448 5.067567 3.424270 5.647783 6.474507 41 H 5.623023 5.708150 3.422477 5.388868 7.022416 42 H 4.986635 2.864443 3.751594 6.271690 5.565989 43 H 4.950511 5.418661 7.180141 5.814027 3.496090 44 H 6.467813 4.457814 4.880286 7.254503 7.021403 45 H 6.338990 6.915975 8.606231 6.862063 4.846494 46 H 4.579269 5.054894 6.143988 4.723223 3.723813 47 H 8.289086 8.736018 10.413644 8.629521 6.866355 48 H 7.051656 7.371503 8.509389 7.060953 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507445 4.150132 6.834383 4.228033 4.783214 22 C 6.653985 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898634 7.768207 1.475717 9.252279 9.141089 25 C 4.679793 4.176681 7.309274 5.291803 4.839170 26 C 9.122451 9.132792 2.510165 10.487819 10.500070 27 C 8.070588 7.526657 2.483629 9.377311 8.904958 28 C 10.311125 10.121038 3.780564 11.669259 11.501257 29 C 9.388998 8.691895 3.763270 10.677547 10.058605 30 C 10.432047 9.925716 4.269778 11.757017 11.303141 31 C 11.779585 11.144976 5.705075 13.089566 12.511972 32 H 2.752652 3.847538 4.310249 3.981529 4.817573 33 H 4.137885 4.472832 3.614617 5.461303 5.724952 34 H 2.924118 4.162141 4.691570 4.203939 5.160135 35 H 4.569069 3.833387 4.108214 5.591179 4.990707 36 H 3.382812 3.002416 5.356049 4.169233 3.852651 37 H 4.562521 4.628514 4.322240 5.530356 5.582845 38 H 3.997693 2.875659 4.910850 5.046245 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163344 8.900944 3.399592 1.083106 42 H 3.408156 4.635753 7.084812 4.055914 5.149419 43 H 7.571040 8.316339 2.212137 8.915893 9.573273 44 H 5.564329 4.715862 8.036233 6.059575 5.269541 45 H 9.261015 9.534276 2.740454 10.626896 10.874321 46 H 7.292855 6.555295 2.672250 8.557471 7.925291 47 H 11.250942 11.156316 4.655166 12.616706 12.534241 48 H 9.713963 8.762348 4.630497 10.948708 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793977 8.842633 0.000000 24 C 7.836965 2.538235 9.782028 0.000000 25 C 2.090758 7.714248 5.337634 8.011843 0.000000 26 C 8.962235 3.032468 11.089393 1.400410 9.214468 27 C 7.904878 3.763395 9.719285 1.400180 7.717831 28 C 9.991627 4.412565 12.187476 2.421604 10.032184 29 C 9.051688 4.946521 10.949371 2.421763 8.671802 30 C 10.032977 5.208665 12.125540 2.794252 9.787145 31 C 11.264415 6.620028 13.397121 4.229573 10.866951 32 H 4.832387 4.221651 4.844493 5.693783 5.970308 33 H 3.239836 3.839523 6.111255 4.610147 3.884121 34 H 2.644986 4.512839 5.148846 5.949115 4.135965 35 H 6.342222 4.879196 5.738593 4.915888 6.512686 36 H 6.020562 5.792048 4.340011 6.411931 6.495215 37 H 6.910536 4.657978 5.956816 5.393535 7.551826 38 H 3.706193 5.655061 5.089516 5.584823 3.186868 39 H 4.601327 7.259727 3.369525 7.387656 4.190729 40 H 4.716412 8.514390 2.161245 9.971986 6.020256 41 H 5.589491 9.419017 2.144021 9.810778 5.315645 42 H 1.080335 6.930138 4.875659 8.206732 3.150129 43 H 7.622429 1.079864 9.812706 2.942943 8.518557 44 H 3.134926 8.552258 5.900704 8.602997 1.080376 45 H 9.178666 2.745575 11.343459 2.162023 9.655676 46 H 7.215367 4.024588 8.804391 2.146265 6.909449 47 H 10.891904 5.076195 13.183342 3.404404 10.994699 48 H 9.318918 5.884797 11.090367 3.404816 8.700899 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750905 4.818810 6.824273 6.056730 6.956196 34 H 7.015415 6.353438 8.221971 7.663054 8.508066 35 H 6.210139 4.757919 7.160884 5.938354 7.045186 36 H 7.669187 6.419478 8.737463 7.657842 8.733868 37 H 6.493494 5.652914 7.607477 6.899558 7.785955 38 H 6.944180 5.172119 7.784652 6.247529 7.483245 39 H 8.780654 6.968223 9.661184 8.040834 9.333630 40 H 11.149561 10.204547 12.379719 11.532018 12.556119 41 H 11.192495 9.447379 12.120998 10.522469 11.817601 42 H 9.263722 8.440850 10.375469 9.645431 10.549654 43 H 2.930442 4.299416 4.259047 5.300300 5.283871 44 H 9.809239 8.158542 10.519614 8.993291 10.147723 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270229 3.313881 0.000000 34 H 9.872171 2.594745 1.778499 0.000000 35 H 8.294519 3.058488 4.278979 4.728826 0.000000 36 H 10.021374 2.493458 4.742653 4.532188 1.775994 37 H 9.104880 2.475118 4.897103 4.856675 1.774472 38 H 8.649786 4.034890 2.569635 3.478566 3.478443 39 H 10.483966 4.302104 4.508538 4.618772 3.515524 40 H 13.915357 4.512834 6.141362 4.679017 6.467919 41 H 12.962922 5.792890 6.572438 6.160345 5.545473 42 H 11.829432 4.755451 3.633472 2.541232 6.740810 43 H 6.623978 5.157246 4.670323 5.287186 5.937305 44 H 11.132236 6.907453 4.774196 5.187606 7.119975 45 H 4.583850 6.829564 6.007277 7.069174 6.643109 46 H 4.598122 5.586617 4.273190 5.818298 3.954963 47 H 2.675286 8.948474 7.739551 9.080445 8.161409 48 H 2.675750 8.057726 6.507012 8.166127 6.183176 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813990 0.000000 39 H 3.143453 4.684451 2.397745 0.000000 40 H 4.979145 6.186082 6.023264 4.948233 0.000000 41 H 4.515216 6.282283 4.737421 2.494678 4.297680 42 H 6.246828 7.042588 4.523123 5.258029 4.312466 43 H 6.830869 5.624815 6.643507 8.317695 9.353753 44 H 7.182719 8.308130 3.710950 4.566082 6.818794 45 H 7.950128 6.656929 7.497086 9.292695 11.200921 46 H 5.626309 5.096669 4.213171 5.940951 9.436972 47 H 9.706072 8.494139 8.831160 10.722207 13.289958 48 H 7.927339 7.346558 6.302328 8.005918 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046227 0.000000 43 H 10.462229 7.600871 0.000000 44 H 5.546822 4.165933 9.359537 0.000000 45 H 11.636225 9.358144 2.296360 10.332110 0.000000 46 H 8.423866 7.820525 4.765318 7.320284 4.294493 47 H 13.174207 11.229184 4.716385 11.492267 2.455403 48 H 10.457914 10.006354 6.316238 8.899140 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833541 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695437918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274156739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1651 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3364 453. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000479 -0.000003115 -0.000002007 2 9 0.000000327 -0.000002104 -0.000000212 3 9 -0.000000260 0.000001780 0.000000291 4 8 -0.000000270 0.000001430 0.000000658 5 7 0.000000094 -0.000000858 0.000002934 6 7 -0.000000087 -0.000000491 -0.000001371 7 7 -0.000000401 0.000000293 0.000003758 8 7 0.000000362 -0.000000727 0.000004956 9 7 -0.000000483 0.000001756 -0.000000292 10 6 -0.000000000 0.000000190 0.000000120 11 6 0.000000008 -0.000000297 -0.000001707 12 6 0.000000313 -0.000001205 0.000001328 13 6 -0.000000108 0.000000465 0.000000260 14 6 -0.000000213 0.000001099 -0.000002754 15 6 0.000000259 -0.000001030 -0.000001852 16 6 0.000000201 -0.000000493 -0.000000344 17 6 -0.000000377 0.000002240 0.000000462 18 6 0.000000300 -0.000001227 -0.000001462 19 6 -0.000000140 -0.000000181 -0.000000180 20 6 -0.000000337 0.000002561 0.000000527 21 6 0.000000441 -0.000001543 0.000003773 22 6 0.000000407 -0.000003031 -0.000002000 23 6 -0.000000226 0.000001358 0.000000405 24 6 0.000000088 -0.000000746 -0.000001391 25 6 0.000000116 0.000000838 0.000004995 26 6 0.000000155 -0.000001510 -0.000001831 27 6 -0.000000141 0.000000776 -0.000000583 28 6 0.000000038 -0.000000941 -0.000001546 29 6 -0.000000276 0.000001441 -0.000000391 30 6 -0.000000191 0.000000565 -0.000000753 31 6 0.000000173 0.000001381 -0.000000708 32 1 0.000000170 -0.000001297 -0.000001927 33 1 0.000000271 -0.000001374 0.000001477 34 1 0.000000359 -0.000002301 0.000000931 35 1 -0.000000351 0.000001979 -0.000002479 36 1 -0.000000304 0.000001556 -0.000002809 37 1 -0.000000131 0.000000623 -0.000004063 38 1 -0.000000233 0.000001624 0.000001730 39 1 -0.000000485 0.000003042 0.000000662 40 1 0.000000206 -0.000001093 -0.000000250 41 1 -0.000000592 0.000003791 0.000000776 42 1 0.000000449 -0.000002640 0.000003352 43 1 0.000000580 -0.000003925 -0.000002062 44 1 -0.000000183 0.000001483 0.000005924 45 1 0.000000421 -0.000002753 -0.000002243 46 1 -0.000000274 0.000001509 -0.000000380 47 1 0.000000253 -0.000001593 -0.000001809 48 1 -0.000000406 0.000002692 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000064 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= -4.14D-11 DEPred=-7.77D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00214 0.00307 0.00342 0.00477 0.00614 Eigenvalues --- 0.00829 0.00987 0.01187 0.01485 0.01525 Eigenvalues --- 0.01716 0.01858 0.01925 0.02082 0.02104 Eigenvalues --- 0.02151 0.02166 0.02175 0.02194 0.02205 Eigenvalues --- 0.02212 0.02217 0.02225 0.02250 0.02263 Eigenvalues --- 0.02275 0.02284 0.02299 0.02323 0.02477 Eigenvalues --- 0.02516 0.02740 0.02915 0.03818 0.03954 Eigenvalues --- 0.04958 0.05152 0.05310 0.05590 0.05617 Eigenvalues --- 0.05690 0.05945 0.06507 0.06543 0.06781 Eigenvalues --- 0.07799 0.08215 0.08323 0.09338 0.12345 Eigenvalues --- 0.14572 0.15195 0.15328 0.15936 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16027 0.16124 0.16171 0.16367 0.17109 Eigenvalues --- 0.17611 0.19328 0.20710 0.21983 0.22126 Eigenvalues --- 0.22800 0.23102 0.23244 0.23970 0.24062 Eigenvalues --- 0.24413 0.24719 0.24854 0.25014 0.25199 Eigenvalues --- 0.25242 0.25873 0.26213 0.26779 0.27639 Eigenvalues --- 0.28538 0.29279 0.29779 0.30721 0.32004 Eigenvalues --- 0.32546 0.32746 0.33842 0.34507 0.34541 Eigenvalues --- 0.34580 0.34704 0.34739 0.34880 0.35072 Eigenvalues --- 0.35473 0.35490 0.35531 0.35637 0.35681 Eigenvalues --- 0.35721 0.35746 0.36004 0.36063 0.36214 Eigenvalues --- 0.36530 0.40614 0.41460 0.42127 0.42730 Eigenvalues --- 0.42996 0.43513 0.44231 0.45887 0.46279 Eigenvalues --- 0.46676 0.46820 0.47487 0.47805 0.47856 Eigenvalues --- 0.48140 0.49143 0.49583 0.50335 0.51984 Eigenvalues --- 0.52525 0.53548 0.54923 0.56413 0.61362 Eigenvalues --- 0.63980 0.65667 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.25515805D-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= 2.14110223D-03 Quartic linear search produced a step of -0.30758. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 -0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21399 0.00000 -0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 -0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 0.00000 0.00001 -0.00001 -0.00000 -2.84103 D6 -0.75541 -0.00000 0.00001 -0.00001 -0.00000 -0.75541 D7 1.35833 0.00000 0.00001 -0.00001 -0.00000 1.35832 D8 3.03713 0.00000 0.00001 0.00000 0.00002 3.03715 D9 0.01016 0.00000 -0.00000 0.00000 -0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00001 0.00001 -1.02875 D11 1.05700 0.00000 0.00000 0.00001 0.00001 1.05701 D12 3.12069 -0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97173 0.00000 0.00002 0.00001 0.00003 1.97176 D14 -2.22569 0.00000 0.00002 0.00001 0.00003 -2.22566 D15 -0.16200 0.00000 0.00002 0.00001 0.00003 -0.16197 D16 -0.01635 -0.00000 0.00000 -0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D18 -3.02862 -0.00000 -0.00001 -0.00000 -0.00002 -3.02863 D19 0.11915 -0.00000 -0.00001 -0.00000 -0.00002 0.11914 D20 -0.00626 -0.00000 -0.00000 0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 -0.00000 0.00000 0.00196 D23 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 -0.00000 0.00000 0.00000 1.25300 D32 -2.98441 -0.00000 -0.00000 0.00000 0.00000 -2.98441 D33 -2.98850 0.00000 -0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 -0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 -0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93424 0.00000 -0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 -0.00000 -0.00000 0.00000 0.00000 -0.88846 D39 1.23165 -0.00000 -0.00001 0.00000 -0.00000 1.23165 D40 -0.85244 0.00000 -0.00001 0.00000 -0.00000 -0.85244 D41 -2.95948 0.00000 -0.00001 0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 -0.00001 0.00000 -0.00000 -2.99692 D43 1.20218 -0.00000 -0.00001 0.00000 -0.00000 1.20217 D44 -0.90486 -0.00000 -0.00001 0.00000 -0.00000 -0.90487 D45 -0.88695 -0.00000 -0.00001 0.00000 -0.00000 -0.88696 D46 -2.97104 -0.00000 -0.00001 0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 -0.00001 0.00000 -0.00000 1.20510 D48 -3.06856 -0.00000 -0.00000 0.00000 0.00000 -3.06856 D49 0.06725 -0.00000 -0.00001 0.00001 0.00000 0.06725 D50 1.15202 -0.00000 -0.00000 0.00001 0.00000 1.15202 D51 -1.99535 -0.00000 -0.00001 0.00001 0.00000 -1.99535 D52 -0.96663 -0.00000 -0.00000 0.00000 0.00000 -0.96662 D53 2.16918 -0.00000 -0.00001 0.00001 0.00000 2.16918 D54 1.11850 -0.00000 -0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 -0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 -0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07165 0.00000 -0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 -0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 -0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 -0.00000 -0.00000 -0.00000 -1.03089 D63 1.93036 -0.00000 -0.00000 0.00000 0.00000 1.93036 D64 -1.22093 0.00000 0.00000 0.00000 0.00000 -1.22092 D65 -2.17152 -0.00000 -0.00000 0.00000 0.00000 -2.17151 D66 0.96039 0.00000 -0.00000 0.00000 0.00000 0.96039 D67 -0.10448 -0.00000 -0.00000 0.00000 0.00000 -0.10448 D68 3.02742 0.00000 -0.00000 0.00000 0.00000 3.02742 D69 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 -0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 0.00000 0.01570 D75 0.00275 -0.00000 -0.00000 0.00000 -0.00000 0.00275 D76 -3.13131 -0.00000 -0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 -0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 -0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 -0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 -0.00001 0.00000 -0.00001 -2.92712 D90 0.21615 -0.00000 -0.00001 0.00000 -0.00001 0.21614 D91 0.22934 -0.00000 -0.00001 0.00000 -0.00001 0.22933 D92 -2.91059 -0.00000 -0.00001 0.00000 -0.00001 -2.91060 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-1.288526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705532 2.595684 2 9 0 -3.549863 -0.990138 1.769165 3 9 0 -6.992506 -0.954777 -1.395896 4 8 0 -0.814896 0.233604 -1.268209 5 7 0 -2.115219 2.018405 0.699901 6 7 0 1.554681 -1.054364 0.250360 7 7 0 -1.846380 2.725113 -0.422550 8 7 0 -3.654801 3.571703 0.625271 9 7 0 8.629483 0.996605 -1.668680 10 6 0 -1.513365 -0.223578 -0.136424 11 6 0 -0.879281 -1.582877 0.286741 12 6 0 -1.363352 0.816522 1.001553 13 6 0 -2.998601 -0.432831 -0.467605 14 6 0 -0.818252 -2.562409 -0.889784 15 6 0 0.488378 -1.411239 0.896974 16 6 0 -3.943182 -0.800835 0.488943 17 6 0 -3.470804 -0.251717 -1.767522 18 6 0 2.657451 -0.985968 1.075777 19 6 0 -5.286570 -0.982324 0.210838 20 6 0 -4.810220 -0.423491 -2.099743 21 6 0 -3.199268 2.529235 1.301094 22 6 0 2.415491 -1.303186 2.383778 23 6 0 -5.696058 -0.785859 -1.098644 24 6 0 3.952192 -0.574305 0.499655 25 6 0 -2.796607 3.644125 -0.421158 26 6 0 5.150541 -0.725487 1.208351 27 6 0 3.987694 -0.017280 -0.784466 28 6 0 6.355410 -0.321134 0.656541 29 6 0 5.187297 0.388563 -1.347597 30 6 0 6.376830 0.239175 -0.626059 31 6 0 7.622638 0.657830 -1.202979 32 1 0 -1.531812 -1.999889 1.058736 33 1 0 -0.308648 1.079689 1.102036 34 1 0 -1.729314 0.428585 1.951054 35 1 0 -0.158118 -2.178130 -1.668084 36 1 0 -1.813813 -2.713996 -1.313575 37 1 0 -0.436524 -3.528280 -0.550794 38 1 0 -1.009722 1.181075 -1.368037 39 1 0 -2.757253 0.025046 -2.533758 40 1 0 -5.983813 -1.264685 0.989155 41 1 0 -5.164375 -0.280481 -3.113273 42 1 0 -3.607922 2.119687 2.213452 43 1 0 3.100200 -1.310082 3.218783 44 1 0 -2.865133 4.390460 -1.199297 45 1 0 5.151552 -1.173568 2.195757 46 1 0 3.060964 0.095177 -1.334455 47 1 0 7.278853 -0.442906 1.211012 48 1 0 5.206616 0.821565 -2.341251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072903 3.500408 6.084415 2.958008 0.000000 6 N 2.560173 5.326092 8.704854 3.095127 4.807511 7 N 5.961442 4.637732 6.400907 2.826078 1.353369 8 N 7.157587 4.704242 5.976154 4.774225 2.188291 9 N 9.348761 12.810246 15.745757 9.483610 11.050017 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371601 2.391991 3.829814 12 C 3.662634 2.938380 6.369666 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855169 14 C 3.921322 4.123559 6.400159 2.821508 5.019270 15 C 1.745436 4.152762 7.837681 3.015303 4.310454 16 C 5.233181 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616524 18 C 2.534641 6.245923 9.961516 4.363350 5.652072 19 C 6.540922 2.333366 2.343623 4.864352 4.393293 20 C 7.397918 4.108290 2.353728 4.133502 4.589542 21 C 5.940787 3.567631 5.813842 4.190044 1.340725 22 C 1.715843 6.005098 10.144838 5.112156 5.864788 23 C 7.495831 3.587786 1.340772 4.989369 4.890917 24 C 3.982048 7.620066 11.114148 5.148125 6.601191 25 C 7.097657 5.180859 6.301237 4.034392 2.089026 26 C 4.706722 8.722476 12.421283 6.529905 7.783234 27 C 4.968616 8.017621 11.037098 4.833407 6.602492 28 C 6.080643 9.989991 13.519647 7.444843 8.787882 29 C 6.287032 9.378325 12.253755 6.004718 7.757279 30 C 6.760105 10.285307 13.444602 7.220341 8.777171 31 C 8.191297 11.677937 14.705106 8.448444 10.014888 32 H 2.775942 2.365764 6.077553 3.304108 4.076250 33 H 3.336553 3.903167 7.419749 2.567140 2.075234 34 H 3.342406 2.315223 6.388815 3.352288 2.059571 35 H 4.387237 4.972921 6.948348 2.531348 5.200818 36 H 4.788421 3.935587 5.469962 3.112594 5.151752 37 H 3.828420 4.638670 7.093519 3.848327 5.928572 38 H 5.213352 4.583505 6.352664 0.972432 2.489902 39 H 6.456330 4.491545 4.493567 2.327630 3.852563 40 H 6.947504 2.570584 2.608060 5.835946 5.082162 41 H 8.350632 5.191191 2.597330 4.752526 5.396529 42 H 5.819442 3.141937 5.825387 4.845644 2.128205 43 H 2.452851 6.813743 11.103343 6.151751 6.680134 44 H 8.044368 6.183159 6.756139 4.635479 3.129852 45 H 4.440704 8.713797 12.665938 7.041144 8.076648 46 H 4.896771 7.383319 10.108335 3.878898 5.884750 47 H 6.781882 10.856892 14.516531 8.491937 9.724602 48 H 7.107955 9.841428 12.363966 6.144569 8.018123 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690383 12.759192 0.000000 10 C 3.201986 2.981199 4.423809 10.330248 0.000000 11 C 2.490947 4.471818 5.864112 10.044600 1.558469 12 C 3.546748 2.429837 3.603241 10.345015 1.548969 13 C 4.651252 3.361882 4.202530 11.777020 1.536031 14 C 3.033964 5.406778 6.925946 10.125856 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508874 4.202346 4.384157 12.882471 2.574552 17 C 5.474631 3.648181 4.514183 12.164910 2.548105 18 C 1.379164 6.025081 7.798708 6.864970 4.409805 19 C 6.841744 5.097174 4.855263 14.181159 3.864370 20 C 6.814173 4.637999 4.972149 13.521395 3.842374 21 C 6.045350 2.199915 1.323249 12.291781 3.533654 22 C 2.313953 6.501248 7.981563 7.766927 4.790917 23 C 7.380049 5.253956 5.111454 14.447258 4.328620 24 C 2.457777 6.734988 8.664382 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794965 4.084961 26 C 3.735789 7.970156 9.815288 4.831764 6.816743 27 C 2.840064 6.456634 8.560133 4.832805 5.542939 28 C 4.873357 8.815522 10.740553 3.509203 7.909231 29 C 4.222725 7.469123 9.602463 3.510193 6.836705 30 C 5.068972 8.593165 10.644491 2.595228 7.918905 31 C 6.470233 9.723427 11.790411 1.159907 9.240183 32 H 3.327751 4.961734 5.978094 10.939365 2.141034 33 H 2.958298 2.719633 4.199307 9.358096 2.164170 34 H 3.984485 3.304806 3.917192 10.987711 2.197616 35 H 2.806592 5.333234 7.109631 9.343494 2.828949 36 H 4.067803 5.511706 6.830693 11.088602 2.770945 37 H 3.275210 6.411635 7.883539 10.193956 3.500334 38 H 3.767301 1.994491 4.084706 9.645657 1.934833 39 H 5.244923 3.546443 4.833615 11.460805 2.712247 40 H 7.577529 5.918594 5.380274 15.024179 4.726070 41 H 7.553716 5.223282 5.576275 13.927969 4.711129 42 H 6.370306 3.227705 2.152409 12.887449 3.924280 43 H 3.356420 7.349202 8.728584 7.731822 5.807141 44 H 7.161171 2.101088 2.150113 11.994365 4.924056 45 H 4.090998 8.427710 10.126000 5.633784 7.124793 46 H 2.470218 5.641823 7.812059 5.650901 4.739343 47 H 5.836342 9.796670 11.662117 3.491277 8.897572 48 H 4.855120 7.553122 9.741059 3.492709 7.149247 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672513 4.406964 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831362 20 C 4.742549 4.799643 2.438428 4.687727 6.166937 21 C 4.829153 2.528576 3.455777 6.032746 5.411967 22 C 3.915522 4.547897 6.180638 4.770633 2.436396 23 C 5.075024 5.074525 2.792690 5.195454 6.528464 24 C 4.940211 5.517364 7.019197 5.351657 3.585573 25 C 5.612380 3.474718 4.082221 6.531046 6.171329 26 C 6.159808 6.697116 8.324842 6.588091 4.722603 27 C 5.223603 5.702524 7.005811 5.439291 4.124994 28 C 7.353196 7.809774 9.421979 7.673061 5.972286 29 C 6.584908 6.972278 8.273935 6.707045 5.509739 30 C 7.536858 7.930502 9.400819 7.725777 6.302171 31 C 8.917548 9.253818 10.702384 9.039727 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623361 34 H 2.745628 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778764 3.754287 39 H 3.750655 3.881729 2.129997 3.627299 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474506 41 H 5.623021 5.708151 3.422477 5.388867 7.022415 42 H 4.986650 2.864443 3.751624 6.271710 5.565989 43 H 4.950510 5.418658 7.180139 5.814027 3.496090 44 H 6.467818 4.457816 4.880299 7.254509 7.021403 45 H 6.338992 6.915964 8.606229 6.862070 4.846495 46 H 4.579266 5.054883 6.143985 4.723221 3.723811 47 H 8.289087 8.736002 10.413641 8.629528 6.866356 48 H 7.051654 7.371488 8.509385 7.060954 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507473 4.150161 6.834367 4.228065 4.783247 22 C 6.653983 7.279241 1.367493 8.009143 8.549078 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768206 1.475717 9.252277 9.141088 25 C 4.679807 4.176700 7.309263 5.291821 4.839193 26 C 9.122447 9.132791 2.510165 10.487816 10.500070 27 C 8.070584 7.526656 2.483628 9.377308 8.904957 28 C 10.311120 10.121037 3.780564 11.669255 11.501256 29 C 9.388994 8.691893 3.763270 10.677544 10.058604 30 C 10.432042 9.925715 4.269778 11.757013 11.303140 31 C 11.779580 11.144974 5.705075 13.089562 12.511971 32 H 2.752653 3.847536 4.310249 3.981529 4.817570 33 H 4.137885 4.472833 3.614605 5.461304 5.724954 34 H 2.924116 4.162140 4.691564 4.203937 5.160134 35 H 4.569072 3.833385 4.108218 5.591182 4.990706 36 H 3.382819 3.002417 5.356051 4.169240 3.852652 37 H 4.562528 4.628514 4.322240 5.530363 5.582846 38 H 3.997691 2.875657 4.910851 5.046243 4.189727 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408193 4.635786 7.084793 4.055958 5.149459 43 H 7.571037 8.316338 2.212137 8.915889 9.573271 44 H 5.564341 4.715880 8.036223 6.059591 5.269563 45 H 9.261012 9.534276 2.740454 10.626894 10.874321 46 H 7.292852 6.555294 2.672250 8.557468 7.925291 47 H 11.250937 11.156314 4.655166 12.616703 12.534240 48 H 9.713958 8.762346 4.630497 10.948704 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883689 0.000000 23 C 4.794012 8.842631 0.000000 24 C 7.836941 2.538235 9.782027 0.000000 25 C 2.090758 7.714241 5.337656 8.011824 0.000000 26 C 8.962206 3.032468 11.089391 1.400410 9.214443 27 C 7.904854 3.763396 9.719284 1.400180 7.717811 28 C 9.991593 4.412565 12.187474 2.421603 10.032155 29 C 9.051658 4.946522 10.949369 2.421763 8.671776 30 C 10.032943 5.208666 12.125538 2.794253 9.787115 31 C 11.264377 6.620029 13.397119 4.229573 10.866916 32 H 4.832402 4.221651 4.844492 5.693783 5.970317 33 H 3.239829 3.839517 6.111256 4.610132 3.884120 34 H 2.644985 4.512836 5.148844 5.949106 4.135965 35 H 6.342232 4.879198 5.738594 4.915892 6.512688 36 H 6.020586 5.792048 4.340015 6.411934 6.495229 37 H 6.910552 4.657976 5.956820 5.393537 7.551833 38 H 3.706199 5.655065 5.089514 5.584821 3.186872 39 H 4.601351 7.259728 3.369525 7.387657 4.190747 40 H 4.716442 8.514386 2.161245 9.971983 6.020273 41 H 5.589525 9.419016 2.144021 9.810779 5.315669 42 H 1.080335 6.930121 4.875704 8.206706 3.150129 43 H 7.622413 1.079864 9.812703 2.942944 8.518548 44 H 3.134926 8.552253 5.900724 8.602979 1.080376 45 H 9.178637 2.745575 11.343458 2.162023 9.655653 46 H 7.215349 4.024589 8.804390 2.146265 6.909434 47 H 10.891867 5.076195 13.183340 3.404404 10.994666 48 H 9.318889 5.884798 11.090365 3.404816 8.700872 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750888 4.818795 6.824254 6.056713 6.956177 34 H 7.015404 6.353428 8.221959 7.663042 8.508052 35 H 6.210146 4.757921 7.160891 5.938358 7.045192 36 H 7.669192 6.419480 8.737468 7.657844 8.733873 37 H 6.493500 5.652913 7.607483 6.899559 7.785960 38 H 6.944177 5.172115 7.784646 6.247523 7.483239 39 H 8.780655 6.968222 9.661184 8.040834 9.333630 40 H 11.149557 10.204543 12.379715 11.532014 12.556114 41 H 11.192496 9.447379 12.120998 10.522469 11.817601 42 H 9.263689 8.440825 10.375431 9.645400 10.549617 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809216 8.158523 10.519585 8.993265 10.147692 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270209 3.313881 0.000000 34 H 9.872157 2.594749 1.778499 0.000000 35 H 8.294526 3.058488 4.278973 4.728825 0.000000 36 H 10.021380 2.493457 4.742651 4.532191 1.775994 37 H 9.104886 2.475120 4.897098 4.856679 1.774472 38 H 8.649779 4.034890 2.569639 3.478566 3.478436 39 H 10.483965 4.302102 4.508540 4.618771 3.515520 40 H 13.915352 4.512835 6.141362 4.679014 6.467923 41 H 12.962922 5.792886 6.572440 6.160343 5.545471 42 H 11.829392 4.755471 3.633463 2.541230 6.740824 43 H 6.623979 5.157245 4.670318 5.287183 5.937307 44 H 11.132200 6.907461 4.774197 5.187606 7.119977 45 H 4.583851 6.829567 6.007261 7.069165 6.643117 46 H 4.598123 5.586614 4.273177 5.818290 3.954962 47 H 2.675286 8.948475 7.739532 9.080432 8.161418 48 H 2.675750 8.057724 6.506995 8.166115 6.183178 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143450 4.684448 2.397744 0.000000 40 H 4.979153 6.186091 6.023261 4.948233 0.000000 41 H 4.515216 6.282282 4.737418 2.494678 4.297680 42 H 6.246858 7.042609 4.523129 5.258057 4.312509 43 H 6.830869 5.624814 6.643511 8.317695 9.353748 44 H 7.182731 8.308137 3.710953 4.566100 6.818809 45 H 7.950135 6.656937 7.497084 9.292695 11.200917 46 H 5.626308 5.096664 4.213169 5.940951 9.436969 47 H 9.706079 8.494147 8.831154 10.722207 13.289953 48 H 7.927341 7.346558 6.302321 8.005917 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046267 0.000000 43 H 10.462228 7.600850 0.000000 44 H 5.546846 4.165933 9.359531 0.000000 45 H 11.636226 9.358111 2.296359 10.332088 0.000000 46 H 8.423866 7.820507 4.765320 7.320270 4.294493 47 H 13.174208 11.229143 4.716384 11.492235 2.455402 48 H 10.457914 10.006324 6.316240 8.899112 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691431986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270151547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2804 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000457 -0.000003129 -0.000002101 2 9 0.000000318 -0.000002081 -0.000000434 3 9 -0.000000321 0.000001768 0.000000293 4 8 -0.000000241 0.000001524 0.000000506 5 7 0.000000154 -0.000000761 0.000003015 6 7 0.000000029 -0.000000385 -0.000001449 7 7 0.000000204 0.000000712 0.000003856 8 7 0.000000008 -0.000000919 0.000004985 9 7 -0.000000176 0.000001801 -0.000000408 10 6 -0.000000047 0.000000150 0.000000139 11 6 0.000000051 -0.000000368 -0.000001578 12 6 0.000000233 -0.000001174 0.000001340 13 6 -0.000000140 0.000000584 0.000000167 14 6 -0.000000218 0.000001042 -0.000002805 15 6 0.000000136 -0.000001101 -0.000001672 16 6 0.000000110 -0.000000544 -0.000000070 17 6 -0.000000342 0.000002172 0.000000484 18 6 0.000000187 -0.000001359 -0.000001580 19 6 0.000000036 -0.000000196 -0.000000049 20 6 -0.000000411 0.000002576 0.000000521 21 6 0.000000280 -0.000001571 0.000003720 22 6 0.000000442 -0.000002931 -0.000001887 23 6 -0.000000171 0.000001384 0.000000272 24 6 0.000000073 -0.000000697 -0.000001341 25 6 0.000000019 0.000000501 0.000004976 26 6 0.000000281 -0.000001570 -0.000001733 27 6 -0.000000121 0.000000883 -0.000000724 28 6 0.000000154 -0.000000882 -0.000001672 29 6 -0.000000079 0.000001473 -0.000000321 30 6 0.000000021 0.000000636 -0.000000913 31 6 -0.000000616 0.000001166 -0.000000391 32 1 0.000000188 -0.000001274 -0.000001993 33 1 0.000000239 -0.000001341 0.000001454 34 1 0.000000390 -0.000002348 0.000000955 35 1 -0.000000357 0.000001965 -0.000002458 36 1 -0.000000293 0.000001579 -0.000002788 37 1 -0.000000171 0.000000637 -0.000004029 38 1 -0.000000198 0.000001648 0.000001707 39 1 -0.000000469 0.000003069 0.000000681 40 1 0.000000179 -0.000001114 -0.000000253 41 1 -0.000000606 0.000003799 0.000000766 42 1 0.000000435 -0.000002628 0.000003296 43 1 0.000000611 -0.000003938 -0.000002047 44 1 -0.000000144 0.000001465 0.000005900 45 1 0.000000400 -0.000002771 -0.000002278 46 1 -0.000000265 0.000001530 -0.000000352 47 1 0.000000201 -0.000001648 -0.000001829 48 1 -0.000000451 0.000002667 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000110 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= -1.00D-11 DEPred=-1.29D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00197 0.00262 0.00307 0.00517 0.00636 Eigenvalues --- 0.00829 0.00989 0.01201 0.01494 0.01525 Eigenvalues --- 0.01713 0.01849 0.01948 0.02089 0.02104 Eigenvalues --- 0.02151 0.02166 0.02181 0.02194 0.02206 Eigenvalues --- 0.02210 0.02217 0.02222 0.02250 0.02262 Eigenvalues --- 0.02275 0.02284 0.02300 0.02324 0.02484 Eigenvalues --- 0.02518 0.02743 0.02977 0.03823 0.03918 Eigenvalues --- 0.04943 0.05242 0.05406 0.05598 0.05618 Eigenvalues --- 0.05694 0.05941 0.06525 0.06576 0.06891 Eigenvalues --- 0.07755 0.08254 0.08373 0.09332 0.12398 Eigenvalues --- 0.14507 0.14877 0.15374 0.15936 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16027 0.16114 0.16178 0.16371 0.17090 Eigenvalues --- 0.17519 0.19495 0.21087 0.21960 0.22134 Eigenvalues --- 0.22783 0.23077 0.23185 0.23785 0.24073 Eigenvalues --- 0.24400 0.24732 0.24854 0.25015 0.25212 Eigenvalues --- 0.25501 0.25889 0.26264 0.26812 0.27660 Eigenvalues --- 0.28580 0.29308 0.29819 0.30872 0.31984 Eigenvalues --- 0.32583 0.32930 0.34165 0.34519 0.34548 Eigenvalues --- 0.34572 0.34698 0.34836 0.34895 0.35105 Eigenvalues --- 0.35484 0.35495 0.35532 0.35637 0.35668 Eigenvalues --- 0.35705 0.35771 0.35991 0.36062 0.36213 Eigenvalues --- 0.36550 0.40407 0.41632 0.42114 0.42689 Eigenvalues --- 0.43012 0.43501 0.44282 0.45874 0.46544 Eigenvalues --- 0.46627 0.46809 0.47482 0.47792 0.47866 Eigenvalues --- 0.48187 0.49305 0.49492 0.50299 0.51934 Eigenvalues --- 0.52481 0.53534 0.54856 0.56393 0.61452 Eigenvalues --- 0.63982 0.65752 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.31605198D-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: 0.36999 0.63001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 -0.00000 0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.371421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705513 2.595690 2 9 0 -3.549867 -0.990155 1.769160 3 9 0 -6.992499 -0.954782 -1.395914 4 8 0 -0.814894 0.233618 -1.268196 5 7 0 -2.115232 2.018407 0.699914 6 7 0 1.554684 -1.054358 0.250363 7 7 0 -1.846381 2.725126 -0.422529 8 7 0 -3.654834 3.571685 0.625263 9 7 0 8.629492 0.996572 -1.668700 10 6 0 -1.513366 -0.223571 -0.136416 11 6 0 -0.879278 -1.582869 0.286748 12 6 0 -1.363362 0.816526 1.001566 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818248 -2.562400 -0.889778 15 6 0 0.488382 -1.411228 0.896980 16 6 0 -3.943182 -0.800844 0.488938 17 6 0 -3.470799 -0.251704 -1.767521 18 6 0 2.657455 -0.985960 1.075779 19 6 0 -5.286568 -0.982336 0.210826 20 6 0 -4.810213 -0.423481 -2.099748 21 6 0 -3.199300 2.529219 1.301089 22 6 0 2.415496 -1.303171 2.383781 23 6 0 -5.696053 -0.785862 -1.098655 24 6 0 3.952197 -0.574303 0.499652 25 6 0 -2.796619 3.644125 -0.421148 26 6 0 5.150546 -0.725481 1.208350 27 6 0 3.987700 -0.017291 -0.784474 28 6 0 6.355415 -0.321137 0.656536 29 6 0 5.187304 0.388543 -1.347608 30 6 0 6.376837 0.239159 -0.626069 31 6 0 7.622645 0.657805 -1.202994 32 1 0 -1.531807 -1.999883 1.058743 33 1 0 -0.308660 1.079697 1.102056 34 1 0 -1.729328 0.428584 1.951064 35 1 0 -0.158115 -2.178119 -1.668078 36 1 0 -1.813809 -2.713989 -1.313568 37 1 0 -0.436517 -3.528270 -0.550789 38 1 0 -1.009717 1.181089 -1.368019 39 1 0 -2.757246 0.025068 -2.533752 40 1 0 -5.983813 -1.264706 0.989139 41 1 0 -5.164365 -0.280463 -3.113278 42 1 0 -3.607966 2.119660 2.213436 43 1 0 3.100206 -1.310065 3.218786 44 1 0 -2.865140 4.390464 -1.199284 45 1 0 5.151556 -1.173552 2.195760 46 1 0 3.060970 0.095163 -1.334464 47 1 0 7.278859 -0.442905 1.211007 48 1 0 5.206623 0.821535 -2.341267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601446 4.266525 6.292171 0.000000 5 N 5.072898 3.500415 6.084413 2.958008 0.000000 6 N 2.560173 5.326097 8.704854 3.095126 4.807521 7 N 5.961432 4.637744 6.400916 2.826080 1.353370 8 N 7.157586 4.704242 5.976125 4.774216 2.188291 9 N 9.348761 12.810259 15.745755 9.483613 11.050048 10 C 3.851406 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111415 6.371602 2.391991 3.829814 12 C 3.662629 2.938384 6.369665 2.406745 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921325 4.123548 6.400155 2.821511 5.019270 15 C 1.745436 4.152765 7.837683 3.015299 4.310456 16 C 5.233185 1.352592 3.588132 3.734143 3.366614 17 C 6.249748 3.613817 3.610372 2.745668 3.616518 18 C 2.534641 6.245930 9.961518 4.363346 5.652082 19 C 6.540927 2.333366 2.343623 4.864353 4.393295 20 C 7.397922 4.108290 2.353728 4.133502 4.589537 21 C 5.940789 3.567629 5.813815 4.190036 1.340725 22 C 1.715843 6.005106 10.144843 5.112150 5.864792 23 C 7.495837 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620075 11.114149 5.148124 6.601208 25 C 7.097651 5.180867 6.301232 4.034388 2.089026 26 C 4.706722 8.722485 12.421285 6.529902 7.783249 27 C 4.968617 8.017632 11.037097 4.833409 6.602518 28 C 6.080643 9.990002 13.519648 7.444843 8.787902 29 C 6.287033 9.378337 12.253753 6.004722 7.757308 30 C 6.760106 10.285319 13.444601 7.220342 8.777197 31 C 8.191298 11.677950 14.705105 8.448447 10.014917 32 H 2.775943 2.365758 6.077559 3.304109 4.076248 33 H 3.336544 3.903170 7.419748 2.567141 2.075234 34 H 3.342406 2.315226 6.388813 3.352288 2.059572 35 H 4.387239 4.972912 6.948341 2.531351 5.200820 36 H 4.788424 3.935571 5.469956 3.112599 5.151750 37 H 3.828426 4.638657 7.093516 3.848329 5.928572 38 H 5.213341 4.583509 6.352669 0.972432 2.489901 39 H 6.456330 4.491545 4.493568 2.327629 3.852555 40 H 6.947511 2.570584 2.608060 5.835946 5.082165 41 H 8.350636 5.191191 2.597330 4.752526 5.396522 42 H 5.819449 3.141927 5.825347 4.845634 2.128205 43 H 2.452851 6.813753 11.103349 6.151745 6.680137 44 H 8.044359 6.183168 6.756139 4.635476 3.129852 45 H 4.440704 8.713805 12.665941 7.041140 8.076656 46 H 4.896772 7.383330 10.108334 3.878902 5.884780 47 H 6.781881 10.856902 14.516532 8.491935 9.724619 48 H 7.107955 9.841441 12.363963 6.144574 8.018157 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611965 10.690404 12.759236 0.000000 10 C 3.201989 2.981203 4.423800 10.330256 0.000000 11 C 2.490947 4.471820 5.864105 10.044600 1.558469 12 C 3.546760 2.429836 3.603241 10.345040 1.548969 13 C 4.651254 3.361890 4.202514 11.777024 1.536031 14 C 3.033960 5.406783 6.925934 10.125847 2.553598 15 C 1.297101 4.929669 6.486099 8.868928 2.546650 16 C 5.508877 4.202358 4.384146 12.882478 2.574553 17 C 5.474631 3.648185 4.514155 12.164908 2.548105 18 C 1.379164 6.025082 7.798723 6.864970 4.409807 19 C 6.841746 5.097185 4.855247 14.181164 3.864371 20 C 6.814172 4.638005 4.972116 13.521391 3.842375 21 C 6.045363 2.199915 1.323249 12.291825 3.533645 22 C 2.313953 6.501242 7.981573 7.766927 4.790917 23 C 7.380049 5.253965 5.111426 14.447258 4.328620 24 C 2.457777 6.734995 8.664405 5.389479 5.513617 25 C 6.438984 1.321936 1.355270 11.794996 4.084959 26 C 3.735789 7.970159 9.815311 4.831764 6.816746 27 C 2.840064 6.456652 8.560165 4.832805 5.542946 28 C 4.873357 8.815530 10.740583 3.509202 7.909236 29 C 4.222725 7.469144 9.602500 3.510193 6.836713 30 C 5.068972 8.593181 10.644528 2.595228 7.918912 31 C 6.470232 9.723446 11.790452 1.159907 9.240190 32 H 3.327751 4.961736 5.978086 10.939364 2.141034 33 H 2.958314 2.719628 4.199311 9.358127 2.164170 34 H 3.984499 3.304807 3.917193 10.987740 2.197616 35 H 2.806588 5.333240 7.109620 9.343484 2.828949 36 H 4.067800 5.511713 6.830676 11.088593 2.770944 37 H 3.275205 6.411639 7.883528 10.193941 3.500334 38 H 3.767298 1.994494 4.084698 9.645662 1.934833 39 H 5.244921 3.546442 4.833584 11.460800 2.712247 40 H 7.577531 5.918607 5.380263 15.024186 4.726070 41 H 7.553715 5.223286 5.576237 13.927961 4.711129 42 H 6.370322 3.227705 2.152409 12.887500 3.924269 43 H 3.356420 7.349194 8.728597 7.731823 5.807141 44 H 7.161174 2.101088 2.150113 11.994391 4.924054 45 H 4.090998 8.427707 10.126018 5.633784 7.124794 46 H 2.470217 5.641846 7.812091 5.650901 4.739352 47 H 5.836342 9.796676 11.662146 3.491277 8.897576 48 H 4.855119 7.553151 9.741101 3.492708 7.149257 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843065 4.491974 17 C 3.564828 3.640089 1.394835 3.625710 4.911127 18 C 3.672512 4.406975 5.888882 4.292911 2.217589 19 C 4.448664 4.387793 2.448884 4.865575 5.831364 20 C 4.742552 4.799641 2.438428 4.687728 6.166938 21 C 4.829146 2.528576 3.455759 6.032734 5.411970 22 C 3.915522 4.547901 6.180641 4.770633 2.436396 23 C 5.075026 5.074523 2.792690 5.195450 6.528466 24 C 4.940211 5.517381 7.019200 5.351653 3.585573 25 C 5.612377 3.474717 4.082217 6.531042 6.171328 26 C 6.159808 6.697129 8.324844 6.588088 4.722603 27 C 5.223602 5.702548 7.005815 5.439283 4.124994 28 C 7.353196 7.809792 9.421982 7.673056 5.972286 29 C 6.584907 6.972303 8.273939 6.707035 5.509739 30 C 7.536857 7.930525 9.400823 7.725769 6.302171 31 C 8.917547 9.253843 10.702388 9.039718 7.719359 32 H 1.093467 2.822021 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182337 2.623364 34 H 2.745628 1.089025 2.864093 4.224503 3.068263 35 H 2.166967 4.188976 3.543379 1.090504 2.754197 36 H 2.171127 4.245855 2.706119 1.092575 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778767 3.754281 39 H 3.750659 3.881726 2.129997 3.627307 4.936291 40 H 5.162447 5.067569 3.424270 5.647779 6.474509 41 H 5.623025 5.708148 3.422477 5.388870 7.022417 42 H 4.986641 2.864443 3.751599 6.271694 5.565994 43 H 4.950511 5.418661 7.180141 5.814027 3.496090 44 H 6.467816 4.457815 4.880298 7.254507 7.021401 45 H 6.338993 6.915972 8.606231 6.862070 4.846496 46 H 4.579266 5.054910 6.143989 4.723210 3.723811 47 H 8.289087 8.736018 10.413644 8.629524 6.866356 48 H 7.051653 7.371517 8.509390 7.060942 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795512 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507459 4.150134 6.834385 4.228047 4.783218 22 C 6.653988 7.279242 1.367493 8.009149 8.549080 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768205 1.475717 9.252281 9.141087 25 C 4.679809 4.176688 7.309268 5.291822 4.839181 26 C 9.122452 9.132790 2.510165 10.487821 10.500069 27 C 8.070590 7.526655 2.483629 9.377312 8.904954 28 C 10.311126 10.121035 3.780564 11.669260 11.501254 29 C 9.389000 8.691892 3.763270 10.677548 10.058601 30 C 10.432049 9.925713 4.269778 11.757018 11.303137 31 C 11.779587 11.144972 5.705075 13.089567 12.511967 32 H 2.752654 3.847542 4.310249 3.981532 4.817577 33 H 4.137886 4.472831 3.614618 5.461304 5.724952 34 H 2.924117 4.162137 4.691580 4.203937 5.160131 35 H 4.569064 3.833384 4.108215 5.591173 4.990703 36 H 3.382807 3.002421 5.356049 4.169228 3.852654 37 H 4.562520 4.628518 4.322236 5.530356 5.582849 38 H 3.997695 2.875660 4.910845 5.046248 4.189731 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408168 4.635753 7.084817 4.055926 5.149420 43 H 7.571043 8.316338 2.212137 8.915896 9.573273 44 H 5.564346 4.715872 8.036225 6.059596 5.269555 45 H 9.261017 9.534275 2.740455 10.626899 10.874321 46 H 7.292858 6.555293 2.672250 8.557472 7.925288 47 H 11.250943 11.156313 4.655166 12.616708 12.534239 48 H 9.713965 8.762344 4.630497 10.948708 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793986 8.842635 0.000000 24 C 7.836967 2.538236 9.782028 0.000000 25 C 2.090758 7.714241 5.337650 8.011837 0.000000 26 C 8.962232 3.032468 11.089393 1.400410 9.214454 27 C 7.904887 3.763397 9.719284 1.400180 7.717834 28 C 9.991624 4.412565 12.187475 2.421604 10.032171 29 C 9.051697 4.946523 10.949368 2.421763 8.671803 30 C 10.032981 5.208666 12.125538 2.794253 9.787139 31 C 11.264418 6.620030 13.397119 4.229573 10.866944 32 H 4.832393 4.221651 4.844497 5.693783 5.970314 33 H 3.239834 3.839519 6.111255 4.610153 3.884120 34 H 2.644986 4.512847 5.148842 5.949126 4.135965 35 H 6.342223 4.879198 5.738587 4.915887 6.512685 36 H 6.020568 5.792048 4.340010 6.411930 6.495224 37 H 6.910542 4.657977 5.956818 5.393529 7.551830 38 H 3.706192 5.655054 5.089518 5.584818 3.186868 39 H 4.601325 7.259726 3.369525 7.387653 4.190730 40 H 4.716428 8.514394 2.161245 9.971988 6.020277 41 H 5.589492 9.419017 2.144021 9.810775 5.315653 42 H 1.080335 6.930143 4.875665 8.206738 3.150129 43 H 7.622430 1.079864 9.812709 2.942944 8.518548 44 H 3.134926 8.552249 5.900724 8.602987 1.080376 45 H 9.178657 2.745574 11.343461 2.162023 9.655658 46 H 7.215383 4.024590 8.804389 2.146265 6.909460 47 H 10.891898 5.076195 13.183342 3.404404 10.994681 48 H 9.318931 5.884798 11.090363 3.404816 8.700906 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390384 33 H 5.750904 4.818826 6.824275 6.056746 6.956205 34 H 7.015423 6.353454 8.221980 7.663070 8.508078 35 H 6.210143 4.757911 7.160886 5.938347 7.045183 36 H 7.669190 6.419472 8.737464 7.657835 8.733865 37 H 6.493495 5.652900 7.607475 6.899544 7.785947 38 H 6.944172 5.172119 7.784644 6.247529 7.483241 39 H 8.780651 6.968218 9.661180 8.040829 9.333625 40 H 11.149564 10.204549 12.379722 11.532020 12.556121 41 H 11.192493 9.447374 12.120994 10.522462 11.817595 42 H 9.263723 8.440862 10.375471 9.645443 10.549661 43 H 2.930441 4.299418 4.259048 5.300302 5.283873 44 H 9.809222 8.158541 10.519597 8.993288 10.147712 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270239 3.313876 0.000000 34 H 9.872184 2.594745 1.778499 0.000000 35 H 8.294516 3.058488 4.278980 4.728826 0.000000 36 H 10.021371 2.493457 4.742653 4.532187 1.775994 37 H 9.104872 2.475120 4.897101 4.856678 1.774472 38 H 8.649783 4.034890 2.569636 3.478565 3.478440 39 H 10.483960 4.302109 4.508538 4.618768 3.515524 40 H 13.915359 4.512836 6.141363 4.679014 6.467912 41 H 12.962915 5.792895 6.572438 6.160340 5.545470 42 H 11.829440 4.755459 3.633471 2.541232 6.740811 43 H 6.623980 5.157245 4.670318 5.287193 5.937306 44 H 11.132224 6.907460 4.774195 5.187606 7.119975 45 H 4.583850 6.829567 6.007269 7.069178 6.643117 46 H 4.598122 5.586614 4.273212 5.818317 3.954949 47 H 2.675286 8.948475 7.739550 9.080451 8.161414 48 H 2.675750 8.057724 6.507032 8.166146 6.183165 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143462 4.684456 2.397744 0.000000 40 H 4.979138 6.186080 6.023267 4.948233 0.000000 41 H 4.515222 6.282288 4.737422 2.494678 4.297680 42 H 6.246833 7.042595 4.523122 5.258026 4.312481 43 H 6.830869 5.624814 6.643500 8.317693 9.353758 44 H 7.182730 8.308135 3.710951 4.566085 6.818817 45 H 7.950134 6.656936 7.497076 9.292693 11.200924 46 H 5.626299 5.096649 4.213177 5.940947 9.436974 47 H 9.706075 8.494141 8.831151 10.722202 13.289960 48 H 7.927330 7.346540 6.302331 8.005912 11.860433 41 42 43 44 45 41 H 0.000000 42 H 6.046226 0.000000 43 H 10.462229 7.600876 0.000000 44 H 5.546834 4.165933 9.359526 0.000000 45 H 11.636225 9.358140 2.296357 10.332088 0.000000 46 H 8.423860 7.820543 4.765321 7.320292 4.294493 47 H 13.174204 11.229183 4.716384 11.492245 2.455402 48 H 10.457906 10.006370 6.316241 8.899143 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690231048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268950267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000489 -0.000003194 -0.000002089 2 9 0.000000343 -0.000002090 -0.000000342 3 9 -0.000000262 0.000001777 0.000000314 4 8 -0.000000232 0.000001556 0.000000616 5 7 0.000000111 -0.000000817 0.000002755 6 7 0.000000021 -0.000000337 -0.000001407 7 7 -0.000000017 0.000000517 0.000003692 8 7 0.000000313 -0.000000692 0.000005175 9 7 -0.000000333 0.000001798 -0.000000335 10 6 -0.000000041 0.000000127 0.000000087 11 6 0.000000010 -0.000000328 -0.000001655 12 6 0.000000246 -0.000001229 0.000001333 13 6 -0.000000066 0.000000635 0.000000179 14 6 -0.000000219 0.000001064 -0.000002787 15 6 0.000000190 -0.000001096 -0.000001687 16 6 0.000000083 -0.000000518 -0.000000117 17 6 -0.000000318 0.000002152 0.000000486 18 6 0.000000226 -0.000001438 -0.000001593 19 6 -0.000000006 -0.000000184 -0.000000081 20 6 -0.000000428 0.000002564 0.000000545 21 6 0.000000243 -0.000001480 0.000003840 22 6 0.000000421 -0.000002866 -0.000001919 23 6 -0.000000216 0.000001390 0.000000249 24 6 0.000000100 -0.000000719 -0.000001347 25 6 0.000000011 0.000000406 0.000004948 26 6 0.000000193 -0.000001565 -0.000001786 27 6 -0.000000157 0.000000827 -0.000000629 28 6 0.000000104 -0.000000918 -0.000001528 29 6 -0.000000248 0.000001481 -0.000000408 30 6 -0.000000118 0.000000589 -0.000000797 31 6 -0.000000129 0.000001288 -0.000000611 32 1 0.000000162 -0.000001292 -0.000001978 33 1 0.000000243 -0.000001328 0.000001462 34 1 0.000000362 -0.000002347 0.000000979 35 1 -0.000000356 0.000001973 -0.000002460 36 1 -0.000000298 0.000001568 -0.000002793 37 1 -0.000000152 0.000000635 -0.000004039 38 1 -0.000000231 0.000001632 0.000001705 39 1 -0.000000502 0.000003031 0.000000651 40 1 0.000000179 -0.000001092 -0.000000255 41 1 -0.000000585 0.000003786 0.000000775 42 1 0.000000456 -0.000002617 0.000003355 43 1 0.000000597 -0.000003922 -0.000002050 44 1 -0.000000150 0.000001461 0.000005914 45 1 0.000000408 -0.000002766 -0.000002274 46 1 -0.000000260 0.000001511 -0.000000368 47 1 0.000000238 -0.000001619 -0.000001824 48 1 -0.000000424 0.000002685 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 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= -9.55D-12 DEPred=-3.37D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00221 0.00299 0.00369 0.00458 0.00607 Eigenvalues --- 0.00821 0.00992 0.01178 0.01492 0.01518 Eigenvalues --- 0.01730 0.01864 0.01946 0.02081 0.02103 Eigenvalues --- 0.02151 0.02166 0.02173 0.02195 0.02205 Eigenvalues --- 0.02211 0.02216 0.02225 0.02250 0.02262 Eigenvalues --- 0.02275 0.02284 0.02299 0.02327 0.02474 Eigenvalues --- 0.02518 0.02740 0.02973 0.03817 0.03937 Eigenvalues --- 0.04958 0.05202 0.05348 0.05537 0.05617 Eigenvalues --- 0.05689 0.05949 0.06506 0.06583 0.06881 Eigenvalues --- 0.07789 0.08236 0.08348 0.09331 0.12329 Eigenvalues --- 0.14496 0.15018 0.15209 0.15943 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16031 0.16098 0.16173 0.16364 0.17134 Eigenvalues --- 0.17570 0.19402 0.20793 0.21969 0.22007 Eigenvalues --- 0.22773 0.23028 0.23212 0.23843 0.24073 Eigenvalues --- 0.24391 0.24732 0.24852 0.25012 0.25181 Eigenvalues --- 0.25480 0.25890 0.26278 0.26820 0.27364 Eigenvalues --- 0.28613 0.29191 0.29725 0.30821 0.32013 Eigenvalues --- 0.32587 0.32817 0.33208 0.34509 0.34541 Eigenvalues --- 0.34575 0.34703 0.34748 0.34888 0.35093 Eigenvalues --- 0.35476 0.35488 0.35531 0.35638 0.35664 Eigenvalues --- 0.35693 0.35724 0.35999 0.36059 0.36224 Eigenvalues --- 0.36287 0.40404 0.41606 0.42113 0.42699 Eigenvalues --- 0.43058 0.43499 0.44254 0.45936 0.46168 Eigenvalues --- 0.46621 0.46795 0.47488 0.47792 0.47809 Eigenvalues --- 0.48099 0.49117 0.49489 0.50263 0.51955 Eigenvalues --- 0.52464 0.53524 0.54833 0.56377 0.61171 Eigenvalues --- 0.64135 0.65293 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.72896917D-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= 2.21365908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000018 0.000004 NO Predicted change in Energy=-6.460132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705528 2.595686 2 9 0 -3.549863 -0.990135 1.769166 3 9 0 -6.992505 -0.954781 -1.395897 4 8 0 -0.814895 0.233607 -1.268208 5 7 0 -2.115221 2.018406 0.699901 6 7 0 1.554681 -1.054361 0.250362 7 7 0 -1.846383 2.725115 -0.422550 8 7 0 -3.654811 3.571697 0.625265 9 7 0 8.629486 0.996597 -1.668682 10 6 0 -1.513365 -0.223576 -0.136423 11 6 0 -0.879280 -1.582874 0.286743 12 6 0 -1.363352 0.816525 1.001554 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818250 -2.562407 -0.889781 15 6 0 0.488379 -1.411236 0.896976 16 6 0 -3.943182 -0.800834 0.488944 17 6 0 -3.470803 -0.251718 -1.767522 18 6 0 2.657452 -0.985966 1.075778 19 6 0 -5.286569 -0.982324 0.210838 20 6 0 -4.810219 -0.423493 -2.099744 21 6 0 -3.199274 2.529232 1.301091 22 6 0 2.415492 -1.303183 2.383779 23 6 0 -5.696057 -0.785861 -1.098644 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796614 3.644122 -0.421162 26 6 0 5.150544 -0.725498 1.208346 27 6 0 3.987693 -0.017269 -0.784461 28 6 0 6.355413 -0.321148 0.656536 29 6 0 5.187297 0.388573 -1.347592 30 6 0 6.376832 0.239172 -0.626059 31 6 0 7.622640 0.657824 -1.202981 32 1 0 -1.531811 -1.999886 1.058738 33 1 0 -0.308649 1.079693 1.102036 34 1 0 -1.729314 0.428588 1.951055 35 1 0 -0.158116 -2.178128 -1.668081 36 1 0 -1.813811 -2.713995 -1.313572 37 1 0 -0.436522 -3.528277 -0.550791 38 1 0 -1.009723 1.181077 -1.368037 39 1 0 -2.757252 0.025044 -2.533758 40 1 0 -5.983813 -1.264685 0.989155 41 1 0 -5.164373 -0.280484 -3.113274 42 1 0 -3.607929 2.119683 2.213448 43 1 0 3.100202 -1.310078 3.218784 44 1 0 -2.865142 4.390456 -1.199302 45 1 0 5.151556 -1.173588 2.195748 46 1 0 3.060963 0.095197 -1.334446 47 1 0 7.278858 -0.442929 1.211002 48 1 0 5.206615 0.821582 -2.341243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601453 4.266524 6.292172 0.000000 5 N 5.072904 3.500406 6.084415 2.958008 0.000000 6 N 2.560173 5.326093 8.704853 3.095127 4.807512 7 N 5.961443 4.637731 6.400907 2.826078 1.353369 8 N 7.157589 4.704236 5.976144 4.774223 2.188291 9 N 9.348760 12.810247 15.745757 9.483611 11.050023 10 C 3.851409 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111419 6.371601 2.391991 3.829813 12 C 3.662635 2.938380 6.369666 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419436 2.855168 14 C 3.921322 4.123560 6.400159 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015303 4.310454 16 C 5.233182 1.352592 3.588132 3.734143 3.366609 17 C 6.249747 3.613817 3.610372 2.745669 3.616524 18 C 2.534640 6.245923 9.961516 4.363350 5.652075 19 C 6.540922 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108290 2.353728 4.133503 4.589542 21 C 5.940789 3.567625 5.813836 4.190042 1.340725 22 C 1.715843 6.005099 10.144838 5.112156 5.864791 23 C 7.495832 3.587787 1.340772 4.989369 4.890917 24 C 3.982048 7.620067 11.114148 5.148125 6.601194 25 C 7.097659 5.180855 6.301231 4.034391 2.089026 26 C 4.706722 8.722479 12.421284 6.529906 7.783243 27 C 4.968615 8.017620 11.037098 4.833406 6.602490 28 C 6.080643 9.989994 13.519648 7.444845 8.787892 29 C 6.287032 9.378325 12.253755 6.004718 7.757278 30 C 6.760105 10.285308 13.444602 7.220341 8.777176 31 C 8.191297 11.677938 14.705107 8.448445 10.014893 32 H 2.775943 2.365764 6.077553 3.304108 4.076249 33 H 3.336555 3.903167 7.419749 2.567139 2.075235 34 H 3.342406 2.315223 6.388816 3.352288 2.059572 35 H 4.387236 4.972921 6.948347 2.531348 5.200818 36 H 4.788421 3.935587 5.469962 3.112595 5.151752 37 H 3.828419 4.638670 7.093518 3.848327 5.928571 38 H 5.213353 4.583504 6.352664 0.972432 2.489902 39 H 6.456330 4.491545 4.493567 2.327631 3.852564 40 H 6.947505 2.570585 2.608060 5.835946 5.082160 41 H 8.350632 5.191191 2.597330 4.752527 5.396529 42 H 5.819443 3.141930 5.825380 4.845642 2.128205 43 H 2.452851 6.813744 11.103343 6.151751 6.680136 44 H 8.044369 6.183155 6.756133 4.635477 3.129852 45 H 4.440705 8.713800 12.665938 7.041145 8.076660 46 H 4.896770 7.383317 10.108335 3.878894 5.884741 47 H 6.781882 10.856895 14.516532 8.491938 9.724614 48 H 7.107954 9.841427 12.363966 6.144567 8.018119 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611965 10.690390 12.759203 0.000000 10 C 3.201986 2.981199 4.423806 10.330250 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546749 2.429837 3.603241 10.345018 1.548969 13 C 4.651252 3.361882 4.202524 11.777021 1.536031 14 C 3.033963 5.406778 6.925942 10.125854 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508874 4.202345 4.384150 12.882472 2.574553 17 C 5.474631 3.648181 4.514177 12.164910 2.548105 18 C 1.379164 6.025084 7.798712 6.864970 4.409805 19 C 6.841744 5.097173 4.855254 14.181160 3.864371 20 C 6.814173 4.637999 4.972141 13.521396 3.842375 21 C 6.045351 2.199915 1.323248 12.291789 3.533651 22 C 2.313953 6.501250 7.981567 7.766926 4.790918 23 C 7.380049 5.253956 5.111444 14.447259 4.328620 24 C 2.457777 6.734992 8.664388 5.389479 5.513613 25 C 6.438980 1.321936 1.355270 11.794975 4.084959 26 C 3.735788 7.970166 9.815301 4.831764 6.816745 27 C 2.840065 6.456632 8.560133 4.832805 5.542938 28 C 4.873356 8.815531 10.740568 3.509202 7.909233 29 C 4.222726 7.469122 9.602464 3.510193 6.836704 30 C 5.068972 8.593171 10.644500 2.595228 7.918906 31 C 6.470232 9.723433 11.790421 1.159907 9.240184 32 H 3.327751 4.961734 5.978090 10.939364 2.141034 33 H 2.958300 2.719633 4.199308 9.358100 2.164170 34 H 3.984485 3.304807 3.917192 10.987714 2.197616 35 H 2.806591 5.333234 7.109627 9.343491 2.828949 36 H 4.067802 5.511706 6.830688 11.088600 2.770945 37 H 3.275209 6.411635 7.883535 10.193952 3.500334 38 H 3.767302 1.994492 4.084704 9.645660 1.934832 39 H 5.244922 3.546444 4.833610 11.460806 2.712247 40 H 7.577529 5.918593 5.380265 15.024180 4.726070 41 H 7.553716 5.223283 5.576267 13.927969 4.711129 42 H 6.370307 3.227705 2.152409 12.887458 3.924278 43 H 3.356420 7.349204 8.728588 7.731821 5.807142 44 H 7.161173 2.101088 2.150113 11.994376 4.924053 45 H 4.090996 8.427723 10.126018 5.633784 7.124796 46 H 2.470219 5.641813 7.812050 5.650901 4.739340 47 H 5.836341 9.796683 11.662136 3.491276 8.897575 48 H 4.855121 7.553118 9.741055 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640093 1.394835 3.625707 4.911126 18 C 3.672512 4.406966 5.888880 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831361 20 C 4.742548 4.799644 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455772 6.032742 5.411967 22 C 3.915522 4.547898 6.180639 4.770633 2.436396 23 C 5.075024 5.074525 2.792690 5.195454 6.528464 24 C 4.940211 5.517367 7.019198 5.351656 3.585572 25 C 5.612378 3.474717 4.082216 6.531043 6.171329 26 C 6.159807 6.697122 8.324843 6.588086 4.722602 27 C 5.223603 5.702522 7.005811 5.439294 4.124994 28 C 7.353195 7.809781 9.421981 7.673056 5.972285 29 C 6.584908 6.972276 8.273934 6.707046 5.509739 30 C 7.536857 7.930505 9.400820 7.725775 6.302171 31 C 8.917547 9.253822 10.702385 9.039724 7.719359 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068256 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423409 2.714978 3.778764 3.754288 39 H 3.750655 3.881730 2.129998 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623020 5.708152 3.422477 5.388866 7.022415 42 H 4.986647 2.864443 3.751618 6.271706 5.565988 43 H 4.950511 5.418659 7.180140 5.814026 3.496090 44 H 6.467816 4.457815 4.880294 7.254506 7.021403 45 H 6.338990 6.915973 8.606231 6.862062 4.846494 46 H 4.579268 5.054876 6.143983 4.723228 3.723812 47 H 8.289086 8.736011 10.413643 8.629521 6.866355 48 H 7.051655 7.371484 8.509384 7.060958 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150156 6.834371 4.228058 4.783242 22 C 6.653983 7.279242 1.367493 8.009143 8.549078 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768206 1.475717 9.252277 9.141088 25 C 4.679801 4.176695 7.309266 5.291815 4.839188 26 C 9.122449 9.132792 2.510165 10.487818 10.500070 27 C 8.070584 7.526656 2.483628 9.377308 8.904957 28 C 10.311122 10.121037 3.780564 11.669256 11.501256 29 C 9.388993 8.691893 3.763270 10.677544 10.058604 30 C 10.432043 9.925715 4.269778 11.757013 11.303140 31 C 11.779581 11.144974 5.705075 13.089563 12.511971 32 H 2.752653 3.847535 4.310249 3.981529 4.817569 33 H 4.137885 4.472833 3.614608 5.461304 5.724954 34 H 2.924117 4.162141 4.691565 4.203938 5.160135 35 H 4.569072 3.833385 4.108216 5.591182 4.990705 36 H 3.382820 3.002416 5.356050 4.169240 3.852652 37 H 4.562528 4.628514 4.322238 5.530363 5.582846 38 H 3.997690 2.875657 4.910853 5.046242 4.189727 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408185 4.635781 7.084797 4.055950 5.149453 43 H 7.571037 8.316338 2.212137 8.915890 9.573271 44 H 5.564336 4.715875 8.036227 6.059585 5.269557 45 H 9.261014 9.534277 2.740454 10.626895 10.874321 46 H 7.292850 6.555293 2.672249 8.557467 7.925290 47 H 11.250939 11.156315 4.655166 12.616704 12.534241 48 H 9.713957 8.762346 4.630497 10.948703 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883693 0.000000 23 C 4.794006 8.842631 0.000000 24 C 7.836946 2.538235 9.782027 0.000000 25 C 2.090758 7.714245 5.337650 8.011830 0.000000 26 C 8.962217 3.032469 11.089392 1.400410 9.214456 27 C 7.904853 3.763395 9.719284 1.400180 7.717810 28 C 9.991605 4.412566 12.187475 2.421603 10.032168 29 C 9.051659 4.946521 10.949369 2.421763 8.671776 30 C 10.032950 5.208665 12.125538 2.794252 9.787122 31 C 11.264385 6.620029 13.397119 4.229573 10.866925 32 H 4.832399 4.221651 4.844491 5.693783 5.970314 33 H 3.239830 3.839520 6.111256 4.610135 3.884121 34 H 2.644985 4.512837 5.148845 5.949107 4.135965 35 H 6.342229 4.879197 5.738594 4.915890 6.512686 36 H 6.020582 5.792047 4.340015 6.411933 6.495225 37 H 6.910549 4.657975 5.956820 5.393534 7.551831 38 H 3.706197 5.655066 5.089513 5.584823 3.186870 39 H 4.601348 7.259728 3.369525 7.387657 4.190744 40 H 4.716435 8.514387 2.161245 9.971983 6.020267 41 H 5.589520 9.419016 2.144021 9.810778 5.315664 42 H 1.080335 6.930125 4.875697 8.206711 3.150129 43 H 7.622417 1.079864 9.812704 2.942943 8.518552 44 H 3.134926 8.552256 5.900718 8.602985 1.080376 45 H 9.178652 2.745577 11.343459 2.162023 9.655669 46 H 7.215341 4.024587 8.804389 2.146265 6.909425 47 H 10.891883 5.076196 13.183341 3.404404 10.994683 48 H 9.318886 5.884796 11.090364 3.404816 8.700868 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750896 4.818792 6.824262 6.056711 6.956180 34 H 7.015410 6.353425 8.221964 7.663040 8.508054 35 H 6.210140 4.757924 7.160886 5.938359 7.045189 36 H 7.669187 6.419482 8.737463 7.657846 8.733870 37 H 6.493492 5.652916 7.607476 6.899561 7.785956 38 H 6.944182 5.172114 7.784652 6.247523 7.483242 39 H 8.780655 6.968222 9.661185 8.040834 9.333630 40 H 11.149559 10.204543 12.379716 11.532014 12.556115 41 H 11.192496 9.447379 12.120998 10.522469 11.817601 42 H 9.263700 8.440824 10.375443 9.645400 10.549624 43 H 2.930443 4.299415 4.259049 5.300299 5.283872 44 H 9.809229 8.158522 10.519599 8.993266 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270213 3.313881 0.000000 34 H 9.872159 2.594749 1.778499 0.000000 35 H 8.294523 3.058488 4.278973 4.728824 0.000000 36 H 10.021377 2.493457 4.742652 4.532191 1.775994 37 H 9.104882 2.475120 4.897099 4.856678 1.774472 38 H 8.649782 4.034890 2.569638 3.478566 3.478437 39 H 10.483966 4.302101 4.508541 4.618772 3.515519 40 H 13.915353 4.512835 6.141362 4.679015 6.467923 41 H 12.962922 5.792886 6.572441 6.160344 5.545471 42 H 11.829399 4.755467 3.633464 2.541230 6.740820 43 H 6.623979 5.157245 4.670320 5.287184 5.937306 44 H 11.132211 6.907458 4.774197 5.187606 7.119975 45 H 4.583851 6.829565 6.007272 7.069173 6.643109 46 H 4.598123 5.586616 4.273167 5.818283 3.954970 47 H 2.675286 8.948474 7.739542 9.080439 8.161410 48 H 2.675750 8.057725 6.506991 8.166111 6.183183 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143449 4.684447 2.397744 0.000000 40 H 4.979153 6.186091 6.023261 4.948233 0.000000 41 H 4.515215 6.282281 4.737418 2.494678 4.297680 42 H 6.246853 7.042605 4.523128 5.258053 4.312500 43 H 6.830868 5.624812 6.643512 8.317696 9.353749 44 H 7.182728 8.308134 3.710952 4.566096 6.818802 45 H 7.950127 6.656924 7.497091 9.292696 11.200919 46 H 5.626315 5.096673 4.213163 5.940951 9.436968 47 H 9.706072 8.494137 8.831161 10.722207 13.289956 48 H 7.927344 7.346563 6.302319 8.005917 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046262 0.000000 43 H 10.462228 7.600854 0.000000 44 H 5.546840 4.165933 9.359535 0.000000 45 H 11.636225 9.358126 2.296364 10.332105 0.000000 46 H 8.423866 7.820499 4.765317 7.320261 4.294493 47 H 13.174207 11.229159 4.716387 11.492254 2.455403 48 H 10.457914 10.006321 6.316237 8.899109 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692729108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271448485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2866 1257. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000437 -0.000003070 -0.000002105 2 9 0.000000294 -0.000002066 -0.000000455 3 9 -0.000000421 0.000001764 0.000000258 4 8 -0.000000328 0.000001498 0.000000446 5 7 -0.000000014 -0.000000761 0.000003168 6 7 -0.000000117 -0.000000449 -0.000001424 7 7 0.000000041 0.000000369 0.000003946 8 7 0.000000012 -0.000000743 0.000005014 9 7 -0.000000347 0.000001773 -0.000000352 10 6 -0.000000074 0.000000129 0.000000278 11 6 0.000000058 -0.000000347 -0.000001548 12 6 0.000000159 -0.000001084 0.000001285 13 6 -0.000000216 0.000000505 0.000000172 14 6 -0.000000223 0.000001060 -0.000002799 15 6 0.000000216 -0.000001129 -0.000001757 16 6 0.000000248 -0.000000505 -0.000000229 17 6 -0.000000237 0.000002166 0.000000617 18 6 0.000000179 -0.000001267 -0.000001558 19 6 0.000000017 -0.000000193 -0.000000062 20 6 -0.000000393 0.000002590 0.000000450 21 6 0.000000665 -0.000001797 0.000003603 22 6 0.000000472 -0.000003014 -0.000001849 23 6 -0.000000105 0.000001366 0.000000428 24 6 0.000000117 -0.000000695 -0.000001352 25 6 -0.000000012 0.000000774 0.000004946 26 6 0.000000279 -0.000001555 -0.000001718 27 6 -0.000000140 0.000000855 -0.000000744 28 6 0.000000108 -0.000000912 -0.000001500 29 6 -0.000000215 0.000001443 -0.000000419 30 6 -0.000000158 0.000000587 -0.000000837 31 6 -0.000000121 0.000001312 -0.000000586 32 1 0.000000227 -0.000001275 -0.000002017 33 1 0.000000210 -0.000001351 0.000001470 34 1 0.000000414 -0.000002300 0.000000882 35 1 -0.000000369 0.000001951 -0.000002457 36 1 -0.000000300 0.000001572 -0.000002796 37 1 -0.000000166 0.000000626 -0.000004041 38 1 -0.000000168 0.000001628 0.000001699 39 1 -0.000000463 0.000003088 0.000000673 40 1 0.000000186 -0.000001118 -0.000000252 41 1 -0.000000622 0.000003809 0.000000738 42 1 0.000000443 -0.000002577 0.000003280 43 1 0.000000630 -0.000003948 -0.000002051 44 1 -0.000000144 0.000001490 0.000005896 45 1 0.000000388 -0.000002733 -0.000002250 46 1 -0.000000246 0.000001485 -0.000000373 47 1 0.000000224 -0.000001594 -0.000001800 48 1 -0.000000429 0.000002642 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005896 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000067 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= 2.91D-11 DEPred=-6.46D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00219 0.00298 0.00306 0.00528 0.00621 Eigenvalues --- 0.00831 0.00985 0.01201 0.01486 0.01533 Eigenvalues --- 0.01724 0.01858 0.01949 0.02086 0.02104 Eigenvalues --- 0.02151 0.02166 0.02183 0.02195 0.02206 Eigenvalues --- 0.02209 0.02215 0.02224 0.02249 0.02263 Eigenvalues --- 0.02275 0.02284 0.02308 0.02326 0.02486 Eigenvalues --- 0.02521 0.02744 0.02990 0.03800 0.03926 Eigenvalues --- 0.04953 0.05240 0.05337 0.05560 0.05617 Eigenvalues --- 0.05688 0.05934 0.06502 0.06571 0.06943 Eigenvalues --- 0.07774 0.08287 0.08393 0.09322 0.12373 Eigenvalues --- 0.14411 0.15102 0.15333 0.15917 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16031 0.16092 0.16174 0.16395 0.17115 Eigenvalues --- 0.17617 0.19514 0.20508 0.21969 0.22047 Eigenvalues --- 0.22788 0.22986 0.23239 0.23885 0.24051 Eigenvalues --- 0.24386 0.24720 0.24853 0.25001 0.25177 Eigenvalues --- 0.25370 0.25893 0.26259 0.26775 0.27458 Eigenvalues --- 0.28585 0.29317 0.29731 0.30607 0.31991 Eigenvalues --- 0.32528 0.32734 0.33603 0.34488 0.34526 Eigenvalues --- 0.34549 0.34681 0.34730 0.34901 0.35072 Eigenvalues --- 0.35471 0.35489 0.35528 0.35638 0.35678 Eigenvalues --- 0.35700 0.35734 0.35992 0.36066 0.36217 Eigenvalues --- 0.36355 0.40471 0.41562 0.42108 0.42707 Eigenvalues --- 0.42913 0.43485 0.44107 0.45839 0.46400 Eigenvalues --- 0.46701 0.46863 0.47392 0.47788 0.47836 Eigenvalues --- 0.48245 0.49161 0.49458 0.50194 0.51909 Eigenvalues --- 0.52473 0.53536 0.54972 0.56374 0.61220 Eigenvalues --- 0.64144 0.65506 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.03584745D-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= 2.18839574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00001 0.00001 3.12245 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35832 -0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 0.00000 0.00000 -0.00002 -0.00002 3.03712 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00002 -0.00002 -1.02877 D11 1.05701 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0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 -0.00001 -0.00001 -0.91782 D31 1.25300 -0.00000 0.00000 -0.00001 -0.00001 1.25298 D32 -2.98441 -0.00000 0.00000 -0.00001 -0.00001 -2.98442 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98851 D34 -0.81769 -0.00000 0.00000 -0.00002 -0.00002 -0.81770 D35 1.22809 -0.00000 0.00000 -0.00001 -0.00001 1.22808 D36 1.17814 -0.00000 0.00000 -0.00001 -0.00001 1.17813 D37 -2.93424 -0.00000 0.00000 -0.00002 -0.00002 -2.93425 D38 -0.88846 -0.00000 0.00000 -0.00001 -0.00001 -0.88847 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 -0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95948 -0.00000 0.00000 0.00000 0.00000 -2.95948 D42 -2.99692 0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20510 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0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00001 -0.00001 -3.12322 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13047 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 -0.00008 -0.00008 -2.92719 D90 0.21615 -0.00000 0.00000 -0.00008 -0.00008 0.21607 D91 0.22934 -0.00000 0.00000 -0.00008 -0.00008 0.22926 D92 -2.91059 -0.00000 0.00000 -0.00009 -0.00009 -2.91067 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13045 D102 0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00001 -0.00001 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13256 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.737593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705488 2.595694 2 9 0 -3.549877 -0.990181 1.769145 3 9 0 -6.992486 -0.954783 -1.395953 4 8 0 -0.814888 0.233649 -1.268173 5 7 0 -2.115250 2.018406 0.699952 6 7 0 1.554689 -1.054352 0.250363 7 7 0 -1.846389 2.725147 -0.422474 8 7 0 -3.654882 3.571655 0.625291 9 7 0 8.629504 0.996511 -1.668736 10 6 0 -1.513366 -0.223557 -0.136403 11 6 0 -0.879274 -1.582857 0.286749 12 6 0 -1.363376 0.816526 1.001593 13 6 0 -2.998595 -0.432818 -0.467605 14 6 0 -0.818239 -2.562378 -0.889784 15 6 0 0.488385 -1.411216 0.896981 16 6 0 -3.943184 -0.800855 0.488923 17 6 0 -3.470787 -0.251678 -1.767524 18 6 0 2.657460 -0.985949 1.075778 19 6 0 -5.286567 -0.982350 0.210799 20 6 0 -4.810198 -0.423458 -2.099764 21 6 0 -3.199342 2.529187 1.301110 22 6 0 2.415499 -1.303150 2.383783 23 6 0 -5.696043 -0.785859 -1.098682 24 6 0 3.952204 -0.574304 0.499647 25 6 0 -2.796645 3.644128 -0.421100 26 6 0 5.150545 -0.725409 1.208375 27 6 0 3.987717 -0.017377 -0.784517 28 6 0 6.355415 -0.321080 0.656553 29 6 0 5.187323 0.388441 -1.347660 30 6 0 6.376847 0.239128 -0.626091 31 6 0 7.622656 0.657758 -1.203025 32 1 0 -1.531802 -1.999879 1.058740 33 1 0 -0.308676 1.079702 1.102092 34 1 0 -1.729343 0.428569 1.951084 35 1 0 -0.158105 -2.178091 -1.668080 36 1 0 -1.813799 -2.713965 -1.313578 37 1 0 -0.436508 -3.528250 -0.550801 38 1 0 -1.009715 1.181121 -1.367985 39 1 0 -2.757231 0.025110 -2.533745 40 1 0 -5.983816 -1.264737 0.989102 41 1 0 -5.164343 -0.280426 -3.113294 42 1 0 -3.608019 2.119607 2.213442 43 1 0 3.100207 -1.310043 3.218788 44 1 0 -2.865162 4.390478 -1.199226 45 1 0 5.151548 -1.173409 2.195817 46 1 0 3.060995 0.095021 -1.334529 47 1 0 7.278852 -0.442792 1.211048 48 1 0 5.206650 0.821364 -2.341348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447313 0.000000 3 F 8.752913 4.676607 0.000000 4 O 4.601432 4.266524 6.292171 0.000000 5 N 5.072879 3.500418 6.084414 2.958009 0.000000 6 N 2.560173 5.326107 8.704853 3.095124 4.807539 7 N 5.961409 4.637751 6.400926 2.826086 1.353370 8 N 7.157572 4.704230 5.976091 4.774207 2.188292 9 N 9.348763 12.810281 15.745746 9.483615 11.050100 10 C 3.851397 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111412 6.371603 2.391991 3.829813 12 C 3.662612 2.938387 6.369666 2.406745 1.449420 13 C 5.013793 2.370152 4.133453 2.419435 2.855169 14 C 3.921332 4.123537 6.400147 2.821517 5.019271 15 C 1.745436 4.152771 7.837685 3.015293 4.310458 16 C 5.233191 1.352591 3.588132 3.734143 3.366616 17 C 6.249747 3.613817 3.610372 2.745668 3.616518 18 C 2.534641 6.245943 9.961519 4.363338 5.652093 19 C 6.540935 2.333366 2.343623 4.864352 4.393297 20 C 7.397924 4.108289 2.353728 4.133502 4.589537 21 C 5.940776 3.567616 5.813788 4.190028 1.340725 22 C 1.715843 6.005118 10.144848 5.112136 5.864786 23 C 7.495843 3.587787 1.340772 4.989369 4.890916 24 C 3.982049 7.620092 11.114148 5.148120 6.601232 25 C 7.097630 5.180865 6.301222 4.034385 2.089026 26 C 4.706721 8.722494 12.421285 6.529890 7.783238 27 C 4.968620 8.017659 11.037094 4.833420 6.602596 28 C 6.080644 9.990013 13.519646 7.444833 8.787904 29 C 6.287036 9.378365 12.253747 6.004732 7.757389 30 C 6.760108 10.285339 13.444596 7.220342 8.777240 31 C 8.191300 11.677971 14.705097 8.448447 10.014965 32 H 2.775947 2.365753 6.077565 3.304109 4.076242 33 H 3.336519 3.903173 7.419748 2.567141 2.075233 34 H 3.342392 2.315232 6.388817 3.352289 2.059572 35 H 4.387243 4.972903 6.948330 2.531359 5.200826 36 H 4.788431 3.935553 5.469945 3.112606 5.151749 37 H 3.828439 4.638643 7.093508 3.848334 5.928571 38 H 5.213323 4.583510 6.352670 0.972431 2.489904 39 H 6.456325 4.491544 4.493567 2.327629 3.852554 40 H 6.947523 2.570585 2.608059 5.835946 5.082168 41 H 8.350637 5.191191 2.597330 4.752526 5.396521 42 H 5.819440 3.141904 5.825308 4.845623 2.128204 43 H 2.452849 6.813765 11.103355 6.151730 6.680128 44 H 8.044337 6.183168 6.756132 4.635473 3.129852 45 H 4.440702 8.713806 12.665945 7.041122 8.076612 46 H 4.896777 7.383366 10.108330 3.878929 5.884899 47 H 6.781881 10.856909 14.516530 8.491921 9.724601 48 H 7.107959 9.841474 12.363955 6.144594 8.018269 6 7 8 9 10 6 N 0.000000 7 N 5.128806 0.000000 8 N 6.977116 2.255002 0.000000 9 N 7.611964 10.690449 12.759313 0.000000 10 C 3.201995 2.981208 4.423789 10.330268 0.000000 11 C 2.490947 4.471823 5.864094 10.044597 1.558469 12 C 3.546778 2.429836 3.603240 10.345081 1.548970 13 C 4.651256 3.361898 4.202492 11.777029 1.536031 14 C 3.033952 5.406791 6.925919 10.125824 2.553599 15 C 1.297101 4.929668 6.486099 8.868927 2.546650 16 C 5.508882 4.202366 4.384125 12.882489 2.574553 17 C 5.474628 3.648194 4.514126 12.164899 2.548105 18 C 1.379164 6.025085 7.798740 6.864971 4.409809 19 C 6.841749 5.097195 4.855220 14.181170 3.864370 20 C 6.814169 4.638014 4.972082 13.521379 3.842375 21 C 6.045382 2.199915 1.323248 12.291896 3.533633 22 C 2.313953 6.501226 7.981575 7.766931 4.790912 23 C 7.380049 5.253975 5.111394 14.447253 4.328620 24 C 2.457777 6.735010 8.664439 5.389479 5.513623 25 C 6.438998 1.321936 1.355270 11.795057 4.084954 26 C 3.735795 7.970137 9.815308 4.831763 6.816743 27 C 2.840056 6.456726 8.560259 4.832805 5.542966 28 C 4.873361 8.815520 10.740596 3.509202 7.909236 29 C 4.222719 7.469221 9.602602 3.510193 6.836733 30 C 5.068971 8.593215 10.644589 2.595227 7.918922 31 C 6.470231 9.723486 11.790522 1.159907 9.240200 32 H 3.327750 4.961736 5.978071 10.939362 2.141033 33 H 2.958337 2.719623 4.199317 9.358177 2.164170 34 H 3.984517 3.304807 3.917195 10.987783 2.197617 35 H 2.806577 5.333253 7.109612 9.343457 2.828952 36 H 4.067793 5.511722 6.830653 11.088569 2.770944 37 H 3.275195 6.411646 7.883513 10.193912 3.500335 38 H 3.767301 1.994501 4.084693 9.645677 1.934833 39 H 5.244916 3.546449 4.833557 11.460785 2.712247 40 H 7.577536 5.918617 5.380240 15.024197 4.726070 41 H 7.553710 5.223294 5.576201 13.927941 4.711130 42 H 6.370342 3.227704 2.152409 12.887577 3.924254 43 H 3.356420 7.349175 8.728599 7.731831 5.807135 44 H 7.161185 2.101088 2.150114 11.994449 4.924050 45 H 4.091010 8.427651 10.125976 5.633783 7.124784 46 H 2.470202 5.641970 7.812226 5.650901 4.739386 47 H 5.836348 9.796644 11.662136 3.491277 8.897571 48 H 4.855110 7.553266 9.741242 3.492709 7.149284 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910432 3.076884 0.000000 15 C 1.507426 2.898758 3.870193 2.494989 0.000000 16 C 3.168588 3.087744 1.393788 3.843056 4.491977 17 C 3.564830 3.640090 1.394835 3.625709 4.911126 18 C 3.672512 4.406987 5.888883 4.292906 2.217590 19 C 4.448663 4.387795 2.448883 4.865565 5.831367 20 C 4.742554 4.799642 2.438428 4.687725 6.166938 21 C 4.829136 2.528575 3.455739 6.032720 5.411971 22 C 3.915522 4.547897 6.180640 4.770635 2.436396 23 C 5.075026 5.074525 2.792690 5.195443 6.528468 24 C 4.940210 5.517404 7.019203 5.351643 3.585573 25 C 5.612373 3.474716 4.082210 6.531039 6.171326 26 C 6.159815 6.697125 8.324842 6.588103 4.722608 27 C 5.223594 5.702612 7.005825 5.439240 4.124990 28 C 7.353201 7.809797 9.421981 7.673063 5.972289 29 C 6.584899 6.972367 8.273948 6.706993 5.509736 30 C 7.536855 7.930560 9.400827 7.725751 6.302171 31 C 8.917544 9.253881 10.702392 9.039697 7.719359 32 H 1.093467 2.822015 2.633798 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182341 2.623366 34 H 2.745626 1.089025 2.864096 4.224501 3.068267 35 H 2.166967 4.188982 3.543375 1.090504 2.754195 36 H 2.171127 4.245853 2.706113 1.092574 3.447286 37 H 2.163813 4.705964 4.019069 1.092491 2.726415 38 H 3.224086 2.423408 2.714982 3.778773 3.754276 39 H 3.750662 3.881725 2.129997 3.627311 4.936288 40 H 5.162446 5.067572 3.424270 5.647767 6.474514 41 H 5.623027 5.708148 3.422477 5.388869 7.022416 42 H 4.986626 2.864441 3.751571 6.271672 5.565996 43 H 4.950510 5.418655 7.180141 5.814029 3.496089 44 H 6.467813 4.457814 4.880293 7.254506 7.021397 45 H 6.339006 6.915941 8.606226 6.862108 4.846505 46 H 4.579250 5.055007 6.144006 4.723137 3.723803 47 H 8.289094 8.736008 10.413640 8.629544 6.866361 48 H 7.051641 7.371602 8.509403 7.060881 6.142736 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629265 6.795507 0.000000 19 C 1.383824 2.782930 7.990980 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507439 4.150110 6.834405 4.228023 4.783190 22 C 6.653995 7.279237 1.367494 8.009156 8.549079 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898645 7.768200 1.475717 9.252287 9.141082 25 C 4.679804 4.176677 7.309276 5.291815 4.839169 26 C 9.122456 9.132784 2.510166 10.487825 10.500064 27 C 8.070606 7.526651 2.483629 9.377322 8.904947 28 C 10.311132 10.121028 3.780565 11.669264 11.501247 29 C 9.389016 8.691887 3.763271 10.677557 10.058591 30 C 10.432059 9.925706 4.269779 11.757023 11.303128 31 C 11.779597 11.144963 5.705076 13.089572 12.511956 32 H 2.752655 3.847548 4.310251 3.981535 4.817585 33 H 4.137888 4.472830 3.614632 5.461305 5.724951 34 H 2.924122 4.162140 4.691595 4.203941 5.160134 35 H 4.569056 3.833382 4.108207 5.591163 4.990697 36 H 3.382793 3.002421 5.356045 4.169212 3.852651 37 H 4.562509 4.628518 4.322232 5.530344 5.582847 38 H 3.997697 2.875660 4.910839 5.046249 4.189731 39 H 3.350407 1.082991 6.585573 3.865881 2.145746 40 H 2.151637 3.865306 8.646206 1.082430 3.409724 41 H 3.839016 2.163344 8.900937 3.399592 1.083107 42 H 3.408137 4.635722 7.084842 4.055889 5.149384 43 H 7.571050 8.316334 2.212138 8.915905 9.573272 44 H 5.564343 4.715863 8.036229 6.059592 5.269546 45 H 9.261017 9.534270 2.740457 10.626901 10.874319 46 H 7.292880 6.555292 2.672250 8.557485 7.925281 47 H 11.250945 11.156305 4.655167 12.616709 12.534232 48 H 9.713985 8.762340 4.630497 10.948718 10.096791 21 22 23 24 25 21 C 0.000000 22 C 6.883708 0.000000 23 C 4.793960 8.842639 0.000000 24 C 7.837003 2.538237 9.782028 0.000000 25 C 2.090758 7.714232 5.337641 8.011860 0.000000 26 C 8.962232 3.032465 11.089393 1.400410 9.214438 27 C 7.904977 3.763403 9.719284 1.400180 7.717919 28 C 9.991640 4.412564 12.187474 2.421604 10.032170 29 C 9.051792 4.946529 10.949366 2.421763 8.671895 30 C 10.033039 5.208670 12.125535 2.794253 9.787185 31 C 11.264484 6.620033 13.397114 4.229573 10.866999 32 H 4.832377 4.221654 4.844504 5.693784 5.970307 33 H 3.239841 3.839511 6.111256 4.610181 3.884120 34 H 2.644988 4.512848 5.148846 5.949151 4.135966 35 H 6.342215 4.879196 5.738579 4.915874 6.512687 36 H 6.020546 5.792050 4.339999 6.411920 6.495218 37 H 6.910527 4.657983 5.956810 5.393518 7.551826 38 H 3.706187 5.655038 5.089519 5.584819 3.186866 39 H 4.601302 7.259717 3.369524 7.387643 4.190718 40 H 4.716408 8.514406 2.161245 9.971999 6.020273 41 H 5.589465 9.419014 2.144021 9.810766 5.315640 42 H 1.080335 6.930155 4.875627 8.206779 3.150129 43 H 7.622435 1.079864 9.812713 2.942948 8.518537 44 H 3.134926 8.552236 5.900717 8.603006 1.080376 45 H 9.178621 2.745565 11.343463 2.162024 9.655605 46 H 7.215510 4.024599 8.804390 2.146265 6.909592 47 H 10.891892 5.076192 13.183339 3.404405 10.994656 48 H 9.319059 5.884807 11.090361 3.404817 8.701039 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804441 6.147601 8.073928 7.526053 8.390383 33 H 5.750896 4.818908 6.824281 6.056825 6.956248 34 H 7.015422 6.353516 8.221989 7.663132 8.508116 35 H 6.210156 4.757858 7.160891 5.938296 7.045160 36 H 7.669203 6.419430 8.737470 7.657793 8.733846 37 H 6.493518 5.652842 7.607488 6.899488 7.785924 38 H 6.944154 5.172152 7.784632 6.247562 7.483251 39 H 8.780640 6.968208 9.661168 8.040817 9.333612 40 H 11.149571 10.204563 12.379730 11.532034 12.556132 41 H 11.192485 9.447359 12.120983 10.522444 11.817579 42 H 9.263731 8.440952 10.375495 9.645539 10.549725 43 H 2.930434 4.299432 4.259046 5.300316 5.283881 44 H 9.809200 8.158623 10.519589 8.993379 10.147755 45 H 1.084319 3.401955 2.131923 3.872581 3.385230 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797077 0.000000 33 H 8.270286 3.313870 0.000000 34 H 9.872225 2.594737 1.778499 0.000000 35 H 8.294490 3.058489 4.278988 4.728829 0.000000 36 H 10.021349 2.493458 4.742654 4.532182 1.775994 37 H 9.104845 2.475119 4.897103 4.856673 1.774472 38 H 8.649795 4.034889 2.569635 3.478566 3.478448 39 H 10.483946 4.302116 4.508536 4.618769 3.515526 40 H 13.915369 4.512838 6.141366 4.679021 6.467901 41 H 12.962896 5.792903 6.572437 6.160342 5.545466 42 H 11.829511 4.755436 3.633479 2.541233 6.740796 43 H 6.623988 5.157247 4.670308 5.287193 5.937305 44 H 11.132276 6.907454 4.774194 5.187607 7.119978 45 H 4.583849 6.829580 6.007228 7.069151 6.643155 46 H 4.598122 5.586603 4.273336 5.818406 3.954858 47 H 2.675286 8.948483 7.739537 9.080446 8.161432 48 H 2.675749 8.057714 6.507137 8.166227 6.183091 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977588 4.813993 0.000000 39 H 3.143470 4.684462 2.397743 0.000000 40 H 4.979121 6.186066 6.023269 4.948233 0.000000 41 H 4.515222 6.282288 4.737421 2.494678 4.297680 42 H 6.246801 7.042571 4.523115 5.257999 4.312447 43 H 6.830871 5.624821 6.643482 8.317683 9.353771 44 H 7.182727 8.308133 3.710949 4.566075 6.818815 45 H 7.950171 6.656993 7.497043 9.292684 11.200930 46 H 5.626230 5.096553 4.213242 5.940939 9.436992 47 H 9.706094 8.494171 8.831129 10.722190 13.289966 48 H 7.927268 7.346458 6.302384 8.005900 11.860449 41 42 43 44 45 41 H 0.000000 42 H 6.046190 0.000000 43 H 10.462226 7.600890 0.000000 44 H 5.546822 4.165933 9.359510 0.000000 45 H 11.636223 9.358113 2.296331 10.332028 0.000000 46 H 8.423844 7.820665 4.765338 7.320423 4.294493 47 H 13.174194 11.229187 4.716377 11.492212 2.455401 48 H 10.457884 10.006495 6.316258 8.899279 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627582 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688920033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267638825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000394 -0.000003119 -0.000002141 2 9 0.000000336 -0.000002103 -0.000000136 3 9 -0.000000476 0.000001766 0.000000231 4 8 -0.000000243 0.000001591 0.000000675 5 7 -0.000000415 -0.000000775 0.000002706 6 7 -0.000000165 -0.000000525 -0.000001179 7 7 0.000000007 0.000000515 0.000003432 8 7 0.000000722 -0.000000787 0.000005087 9 7 -0.000000708 0.000001685 -0.000000200 10 6 -0.000000021 0.000000037 0.000000261 11 6 0.000000091 -0.000000275 -0.000001809 12 6 0.000000485 -0.000001433 0.000001118 13 6 -0.000000093 0.000000644 0.000000229 14 6 -0.000000267 0.000001169 -0.000002745 15 6 0.000000371 -0.000000988 -0.000001753 16 6 0.000000458 -0.000000428 -0.000000123 17 6 -0.000000366 0.000002274 0.000000360 18 6 0.000000360 -0.000001279 -0.000001471 19 6 -0.000000593 -0.000000189 -0.000000515 20 6 -0.000000431 0.000002515 0.000000529 21 6 0.000000300 -0.000001418 0.000003910 22 6 0.000000442 -0.000002934 -0.000001986 23 6 0.000000215 0.000001372 0.000000660 24 6 0.000000170 -0.000000806 -0.000001397 25 6 -0.000000065 0.000000372 0.000005085 26 6 0.000000118 -0.000001472 -0.000002002 27 6 -0.000000171 0.000000831 -0.000000490 28 6 -0.000000135 -0.000000898 -0.000001774 29 6 -0.000000144 0.000001417 -0.000000237 30 6 -0.000000234 0.000000547 -0.000000682 31 6 0.000000451 0.000001457 -0.000000839 32 1 0.000000175 -0.000001410 -0.000001867 33 1 0.000000309 -0.000001264 0.000001486 34 1 0.000000260 -0.000002315 0.000000965 35 1 -0.000000386 0.000001951 -0.000002429 36 1 -0.000000356 0.000001526 -0.000002843 37 1 -0.000000103 0.000000606 -0.000004107 38 1 -0.000000174 0.000001683 0.000001753 39 1 -0.000000553 0.000003010 0.000000634 40 1 0.000000288 -0.000001090 -0.000000214 41 1 -0.000000560 0.000003790 0.000000820 42 1 0.000000328 -0.000002601 0.000003383 43 1 0.000000621 -0.000003898 -0.000002080 44 1 -0.000000207 0.000001456 0.000005960 45 1 0.000000411 -0.000002841 -0.000002153 46 1 -0.000000303 0.000001530 -0.000000409 47 1 0.000000274 -0.000001623 -0.000001792 48 1 -0.000000415 0.000002726 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001634 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 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= 2.73D-12 DEPred=-5.74D-11 R=-4.76D-02 Trust test=-4.76D-02 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00227 0.00306 0.00350 0.00459 0.00610 Eigenvalues --- 0.00824 0.00996 0.01177 0.01487 0.01530 Eigenvalues --- 0.01725 0.01860 0.01947 0.02086 0.02104 Eigenvalues --- 0.02151 0.02166 0.02179 0.02195 0.02206 Eigenvalues --- 0.02211 0.02216 0.02224 0.02250 0.02263 Eigenvalues --- 0.02274 0.02284 0.02303 0.02327 0.02477 Eigenvalues --- 0.02517 0.02744 0.02974 0.03807 0.03923 Eigenvalues --- 0.04960 0.05217 0.05326 0.05551 0.05617 Eigenvalues --- 0.05692 0.05951 0.06503 0.06580 0.06933 Eigenvalues --- 0.07797 0.08252 0.08347 0.09329 0.12337 Eigenvalues --- 0.14549 0.14968 0.15323 0.15936 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16031 0.16105 0.16177 0.16363 0.17149 Eigenvalues --- 0.17581 0.19492 0.20567 0.21977 0.22124 Eigenvalues --- 0.22799 0.23172 0.23221 0.23885 0.24047 Eigenvalues --- 0.24371 0.24735 0.24852 0.25004 0.25176 Eigenvalues --- 0.25426 0.25898 0.26261 0.26781 0.27520 Eigenvalues --- 0.28603 0.29276 0.29792 0.30769 0.31994 Eigenvalues --- 0.32583 0.32839 0.33438 0.34510 0.34518 Eigenvalues --- 0.34550 0.34670 0.34706 0.34896 0.35090 Eigenvalues --- 0.35473 0.35489 0.35536 0.35644 0.35685 Eigenvalues --- 0.35706 0.35749 0.35996 0.36061 0.36231 Eigenvalues --- 0.36295 0.40463 0.41539 0.42102 0.42722 Eigenvalues --- 0.42964 0.43487 0.44426 0.45900 0.46357 Eigenvalues --- 0.46607 0.46802 0.47447 0.47789 0.47835 Eigenvalues --- 0.48071 0.49367 0.49438 0.50227 0.51976 Eigenvalues --- 0.52479 0.53542 0.54882 0.56381 0.61196 Eigenvalues --- 0.64101 0.65285 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.46324735D-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: 0.55455 0.44545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 -0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 0.00000 2.07758 A66 2.00296 0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.777691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705502 2.595690 2 9 0 -3.549870 -0.990173 1.769153 3 9 0 -6.992496 -0.954783 -1.395927 4 8 0 -0.814893 0.233630 -1.268188 5 7 0 -2.115241 2.018405 0.699927 6 7 0 1.554686 -1.054357 0.250362 7 7 0 -1.846387 2.725130 -0.422510 8 7 0 -3.654843 3.571682 0.625282 9 7 0 8.629498 0.996547 -1.668713 10 6 0 -1.513367 -0.223567 -0.136412 11 6 0 -0.879276 -1.582865 0.286745 12 6 0 -1.363370 0.816524 1.001576 13 6 0 -2.998599 -0.432826 -0.467605 14 6 0 -0.818243 -2.562390 -0.889785 15 6 0 0.488383 -1.411224 0.896978 16 6 0 -3.943183 -0.800853 0.488932 17 6 0 -3.470797 -0.251693 -1.767522 18 6 0 2.657456 -0.985955 1.075778 19 6 0 -5.286568 -0.982346 0.210816 20 6 0 -4.810210 -0.423470 -2.099753 21 6 0 -3.199311 2.529213 1.301102 22 6 0 2.415495 -1.303161 2.383782 23 6 0 -5.696051 -0.785862 -1.098664 24 6 0 3.952200 -0.574304 0.499650 25 6 0 -2.796626 3.644129 -0.421127 26 6 0 5.150544 -0.725444 1.208364 27 6 0 3.987709 -0.017334 -0.784494 28 6 0 6.355414 -0.321106 0.656548 29 6 0 5.187314 0.388494 -1.347632 30 6 0 6.376841 0.239146 -0.626077 31 6 0 7.622651 0.657786 -1.203005 32 1 0 -1.531805 -1.999885 1.058738 33 1 0 -0.308669 1.079697 1.102071 34 1 0 -1.729338 0.428575 1.951070 35 1 0 -0.158112 -2.178104 -1.668084 36 1 0 -1.813804 -2.713981 -1.313576 37 1 0 -0.436510 -3.528261 -0.550801 38 1 0 -1.009717 1.181102 -1.368005 39 1 0 -2.757244 0.025087 -2.533749 40 1 0 -5.983813 -1.264725 0.989125 41 1 0 -5.164361 -0.280445 -3.113282 42 1 0 -3.607979 2.119648 2.213446 43 1 0 3.100204 -1.310054 3.218787 44 1 0 -2.865145 4.390473 -1.199258 45 1 0 5.151550 -1.173480 2.195790 46 1 0 3.060983 0.095092 -1.334497 47 1 0 7.278853 -0.442845 1.211032 48 1 0 5.206637 0.821452 -2.341305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601440 4.266525 6.292171 0.000000 5 N 5.072888 3.500420 6.084412 2.958007 0.000000 6 N 2.560173 5.326100 8.704855 3.095127 4.807529 7 N 5.961421 4.637749 6.400918 2.826079 1.353370 8 N 7.157577 4.704252 5.976128 4.774216 2.188291 9 N 9.348763 12.810268 15.745755 9.483617 11.050071 10 C 3.851401 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111412 6.371603 2.391991 3.829814 12 C 3.662621 2.938386 6.369663 2.406745 1.449420 13 C 5.013792 2.370152 4.133453 2.419435 2.855168 14 C 3.921329 4.123542 6.400154 2.821512 5.019270 15 C 1.745436 4.152765 7.837684 3.015297 4.310457 16 C 5.233184 1.352592 3.588132 3.734143 3.366616 17 C 6.249747 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245933 9.961520 4.363345 5.652087 19 C 6.540928 2.333366 2.343623 4.864353 4.393296 20 C 7.397922 4.108289 2.353728 4.133502 4.589534 21 C 5.940781 3.567637 5.813815 4.190036 1.340725 22 C 1.715843 6.005107 10.144844 5.112145 5.864788 23 C 7.495837 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620081 11.114150 5.148124 6.601218 25 C 7.097640 5.180875 6.301235 4.034387 2.089026 26 C 4.706722 8.722486 12.421286 6.529898 7.783241 27 C 4.968618 8.017644 11.037099 4.833418 6.602555 28 C 6.080643 9.990004 13.519649 7.444840 8.787900 29 C 6.287035 9.378350 12.253754 6.004730 7.757346 30 C 6.760107 10.285327 13.444602 7.220345 8.777216 31 C 8.191299 11.677958 14.705105 8.448450 10.014938 32 H 2.775944 2.365755 6.077562 3.304109 4.076248 33 H 3.336531 3.903171 7.419747 2.567142 2.075234 34 H 3.342400 2.315227 6.388810 3.352288 2.059572 35 H 4.387243 4.972906 6.948337 2.531352 5.200819 36 H 4.788427 3.935562 5.469955 3.112602 5.151750 37 H 3.828433 4.638652 7.093517 3.848330 5.928572 38 H 5.213331 4.583511 6.352672 0.972432 2.489900 39 H 6.456328 4.491545 4.493567 2.327630 3.852551 40 H 6.947512 2.570584 2.608060 5.835946 5.082167 41 H 8.350636 5.191191 2.597329 4.752527 5.396518 42 H 5.819444 3.141936 5.825346 4.845634 2.128205 43 H 2.452850 6.813754 11.103350 6.151739 6.680132 44 H 8.044347 6.183176 6.756144 4.635475 3.129852 45 H 4.440703 8.713801 12.665943 7.041133 8.076632 46 H 4.896774 7.383347 10.108336 3.878918 5.884837 47 H 6.781881 10.856901 14.516533 8.491931 9.724608 48 H 7.107957 9.841457 12.363964 6.144587 8.018210 6 7 8 9 10 6 N 0.000000 7 N 5.128799 0.000000 8 N 6.977105 2.255001 0.000000 9 N 7.611965 10.690425 12.759262 0.000000 10 C 3.201993 2.981203 4.423801 10.330263 0.000000 11 C 2.490947 4.471820 5.864106 10.044599 1.558469 12 C 3.546769 2.429836 3.603241 10.345059 1.548969 13 C 4.651256 3.361891 4.202516 11.777028 1.536031 14 C 3.033957 5.406783 6.925935 10.125837 2.553598 15 C 1.297101 4.929668 6.486100 8.868928 2.546650 16 C 5.508879 4.202361 4.384153 12.882483 2.574552 17 C 5.474633 3.648184 4.514154 12.164908 2.548105 18 C 1.379164 6.025083 7.798726 6.864971 4.409808 19 C 6.841748 5.097189 4.855253 14.181168 3.864371 20 C 6.814174 4.638004 4.972116 13.521390 3.842375 21 C 6.045371 2.199915 1.323249 12.291850 3.533646 22 C 2.313953 6.501234 7.981568 7.766930 4.790914 23 C 7.380051 5.253967 5.111430 14.447259 4.328620 24 C 2.457777 6.735002 8.664414 5.389479 5.513620 25 C 6.438989 1.321936 1.355270 11.795018 4.084959 26 C 3.735792 7.970148 9.815300 4.831764 6.816745 27 C 2.840060 6.456687 8.560204 4.832805 5.542957 28 C 4.873359 8.815524 10.740578 3.509203 7.909236 29 C 4.222722 7.469181 9.602542 3.510193 6.836724 30 C 5.068972 8.593197 10.644547 2.595228 7.918918 31 C 6.470232 9.723465 11.790475 1.159907 9.240196 32 H 3.327750 4.961736 5.978088 10.939363 2.141034 33 H 2.958325 2.719628 4.199310 9.358150 2.164171 34 H 3.984509 3.304806 3.917193 10.987761 2.197616 35 H 2.806585 5.333239 7.109620 9.343474 2.828948 36 H 4.067798 5.511714 6.830677 11.088584 2.770945 37 H 3.275199 6.411639 7.883530 10.193925 3.500334 38 H 3.767300 1.994493 4.084698 9.645670 1.934833 39 H 5.244923 3.546439 4.833580 11.460799 2.712247 40 H 7.577533 5.918611 5.380272 15.024191 4.726070 41 H 7.553716 5.223283 5.576234 13.927958 4.711130 42 H 6.370332 3.227705 2.152409 12.887527 3.924270 43 H 3.356420 7.349185 8.728589 7.731828 5.807138 44 H 7.161179 2.101089 2.150113 11.994412 4.924055 45 H 4.091004 8.427679 10.125987 5.633784 7.124789 46 H 2.470210 5.641906 7.812153 5.650901 4.739370 47 H 5.836345 9.796659 11.662129 3.491278 8.897574 48 H 4.855115 7.553206 9.741162 3.492708 7.149271 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898757 3.870193 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843062 4.491974 17 C 3.564830 3.640088 1.394835 3.625711 4.911128 18 C 3.672513 4.406981 5.888883 4.292910 2.217589 19 C 4.448664 4.387792 2.448884 4.865572 5.831365 20 C 4.742554 4.799639 2.438428 4.687729 6.166939 21 C 4.829147 2.528576 3.455761 6.032735 5.411972 22 C 3.915522 4.547898 6.180640 4.770636 2.436396 23 C 5.075027 5.074522 2.792690 5.195449 6.528467 24 C 4.940211 5.517391 7.019202 5.351649 3.585573 25 C 5.612378 3.474717 4.082220 6.531043 6.171327 26 C 6.159812 6.697126 8.324844 6.588097 4.722605 27 C 5.223599 5.702579 7.005822 5.439262 4.124992 28 C 7.353199 7.809793 9.421983 7.673061 5.972288 29 C 6.584904 6.972334 8.273946 6.707016 5.509738 30 C 7.536857 7.930541 9.400827 7.725762 6.302171 31 C 8.917547 9.253861 10.702392 9.039709 7.719359 32 H 1.093467 2.822020 2.633796 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182338 2.623364 34 H 2.745628 1.089025 2.864092 4.224503 3.068266 35 H 2.166967 4.188977 3.543376 1.090504 2.754197 36 H 2.171127 4.245854 2.706118 1.092575 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224086 2.423406 2.714984 3.778769 3.754278 39 H 3.750662 3.881724 2.129998 3.627311 4.936291 40 H 5.162446 5.067569 3.424270 5.647774 6.474510 41 H 5.623027 5.708145 3.422477 5.388873 7.022418 42 H 4.986643 2.864443 3.751600 6.271695 5.565998 43 H 4.950510 5.418657 7.180140 5.814030 3.496090 44 H 6.467817 4.457815 4.880301 7.254509 7.021399 45 H 6.339000 6.915956 8.606229 6.862090 4.846501 46 H 4.579259 5.054958 6.144000 4.723175 3.723807 47 H 8.289091 8.736012 10.413642 8.629535 6.866358 48 H 7.051648 7.371558 8.509399 7.060913 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795512 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150132 6.834391 4.228051 4.783216 22 C 6.653989 7.279241 1.367493 8.009150 8.549080 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898640 7.768206 1.475717 9.252284 9.141087 25 C 4.679815 4.176687 7.309269 5.291828 4.839181 26 C 9.122453 9.132790 2.510166 10.487822 10.500069 27 C 8.070598 7.526657 2.483629 9.377318 8.904955 28 C 10.311128 10.121035 3.780565 11.669262 11.501254 29 C 9.389009 8.691894 3.763270 10.677554 10.058601 30 C 10.432054 9.925714 4.269779 11.757022 11.303137 31 C 11.779592 11.144973 5.705076 13.089571 12.511967 32 H 2.752654 3.847546 4.310250 3.981533 4.817581 33 H 4.137886 4.472831 3.614624 5.461304 5.724951 34 H 2.924116 4.162135 4.691588 4.203935 5.160128 35 H 4.569059 3.833383 4.108214 5.591168 4.990701 36 H 3.382802 3.002425 5.356048 4.169223 3.852657 37 H 4.562517 4.628521 4.322234 5.530354 5.582852 38 H 3.997697 2.875662 4.910842 5.046250 4.189733 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646199 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408172 4.635751 7.084825 4.055928 5.149417 43 H 7.571043 8.316337 2.212138 8.915897 9.573273 44 H 5.564352 4.715872 8.036224 6.059603 5.269557 45 H 9.261015 9.534275 2.740456 10.626899 10.874322 46 H 7.292870 6.555297 2.672250 8.557481 7.925289 47 H 11.250942 11.156312 4.655166 12.616708 12.534238 48 H 9.713976 8.762347 4.630497 10.948716 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793987 8.842636 0.000000 24 C 7.836979 2.538236 9.782030 0.000000 25 C 2.090758 7.714234 5.337654 8.011844 0.000000 26 C 8.962224 3.032467 11.089394 1.400410 9.214441 27 C 7.904926 3.763400 9.719287 1.400180 7.717871 28 C 9.991623 4.412565 12.187476 2.421604 10.032164 29 C 9.051737 4.946526 10.949371 2.421763 8.671843 30 C 10.033001 5.208668 12.125540 2.794253 9.787155 31 C 11.264442 6.620032 13.397120 4.229573 10.866964 32 H 4.832395 4.221652 4.844500 5.693783 5.970316 33 H 3.239833 3.839514 6.111254 4.610166 3.884118 34 H 2.644986 4.512848 5.148839 5.949139 4.135965 35 H 6.342223 4.879201 5.738584 4.915884 6.512685 36 H 6.020569 5.792049 4.340008 6.411927 6.495227 37 H 6.910543 4.657980 5.956818 5.393522 7.551831 38 H 3.706191 5.655046 5.089521 5.584819 3.186867 39 H 4.601321 7.259724 3.369524 7.387653 4.190727 40 H 4.716434 8.514395 2.161245 9.971992 6.020285 41 H 5.589489 9.419017 2.144021 9.810775 5.315651 42 H 1.080335 6.930144 4.875664 8.206752 3.150129 43 H 7.622425 1.079864 9.812709 2.942946 8.518539 44 H 3.134926 8.552240 5.900728 8.602993 1.080376 45 H 9.178631 2.745570 11.343462 2.162023 9.655626 46 H 7.215442 4.024594 8.804393 2.146265 6.909522 47 H 10.891885 5.076193 13.183342 3.404404 10.994662 48 H 9.318988 5.884802 11.090367 3.404816 8.700966 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804438 6.147604 8.073925 7.526056 8.390384 33 H 5.750899 4.818865 6.824276 6.056784 6.956225 34 H 7.015422 6.353485 8.221984 7.663101 8.508097 35 H 6.210154 4.757887 7.160892 5.938324 7.045176 36 H 7.669198 6.419453 8.737469 7.657817 8.733859 37 H 6.493506 5.652869 7.607481 6.899514 7.785935 38 H 6.944163 5.172136 7.784638 6.247546 7.483247 39 H 8.780650 6.968219 9.661179 8.040829 9.333625 40 H 11.149565 10.204556 12.379724 11.532027 12.556126 41 H 11.192493 9.447373 12.120993 10.522460 11.817593 42 H 9.263718 8.440901 10.375472 9.645483 10.549684 43 H 2.930438 4.299425 4.259047 5.300309 5.283877 44 H 9.809206 8.158578 10.519587 8.993328 10.147727 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270261 3.313874 0.000000 34 H 9.872205 2.594744 1.778499 0.000000 35 H 8.294507 3.058488 4.278983 4.728827 0.000000 36 H 10.021363 2.493457 4.742654 4.532185 1.775994 37 H 9.104857 2.475120 4.897102 4.856678 1.774472 38 H 8.649790 4.034890 2.569635 3.478564 3.478440 39 H 10.483960 4.302113 4.508537 4.618766 3.515525 40 H 13.915364 4.512836 6.141362 4.679013 6.467907 41 H 12.962913 5.792900 6.572437 6.160337 5.545469 42 H 11.829465 4.755461 3.633470 2.541232 6.740811 43 H 6.623984 5.157245 4.670311 5.287193 5.937310 44 H 11.132243 6.907461 4.774194 5.187606 7.119975 45 H 4.583850 6.829573 6.007247 7.069165 6.643140 46 H 4.598122 5.586609 4.273273 5.818362 3.954905 47 H 2.675287 8.948478 7.739541 9.080448 8.161427 48 H 2.675749 8.057719 6.507083 8.166186 6.183131 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813989 0.000000 39 H 3.143469 4.684461 2.397745 0.000000 40 H 4.979131 6.186077 6.023269 4.948233 0.000000 41 H 4.515226 6.282292 4.737423 2.494678 4.297680 42 H 6.246832 7.042596 4.523121 5.258022 4.312485 43 H 6.830871 5.624818 6.643491 8.317690 9.353759 44 H 7.182733 8.308136 3.710950 4.566082 6.818826 45 H 7.950154 6.656964 7.497060 9.292693 11.200923 46 H 5.626267 5.096599 4.213210 5.940949 9.436984 47 H 9.706087 8.494155 8.831140 10.722201 13.289961 48 H 7.927302 7.346497 6.302358 8.005913 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046222 0.000000 43 H 10.462228 7.600874 0.000000 44 H 5.546833 4.165933 9.359515 0.000000 45 H 11.636227 9.358118 2.296344 10.332053 0.000000 46 H 8.423858 7.820600 4.765330 7.320354 4.294493 47 H 13.174204 11.229173 4.716381 11.492222 2.455401 48 H 10.457903 10.006425 6.316249 8.899205 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686479346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265198742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000510 -0.000003118 -0.000002085 2 9 0.000000310 -0.000002066 -0.000000399 3 9 -0.000000270 0.000001764 0.000000324 4 8 -0.000000196 0.000001532 0.000000605 5 7 0.000000080 -0.000000701 0.000002848 6 7 0.000000068 -0.000000356 -0.000001524 7 7 -0.000000080 0.000000459 0.000004064 8 7 -0.000000026 -0.000000639 0.000005160 9 7 -0.000000242 0.000001815 -0.000000384 10 6 -0.000000156 0.000000177 0.000000120 11 6 0.000000006 -0.000000374 -0.000001672 12 6 0.000000165 -0.000001069 0.000001408 13 6 -0.000000174 0.000000564 0.000000072 14 6 -0.000000221 0.000001067 -0.000002803 15 6 0.000000088 -0.000001136 -0.000001600 16 6 0.000000168 -0.000000507 -0.000000190 17 6 -0.000000191 0.000002131 0.000000682 18 6 0.000000228 -0.000001403 -0.000001535 19 6 0.000000141 -0.000000205 0.000000099 20 6 -0.000000367 0.000002585 0.000000486 21 6 0.000000600 -0.000001820 0.000003745 22 6 0.000000396 -0.000002910 -0.000001910 23 6 -0.000000354 0.000001391 0.000000160 24 6 0.000000086 -0.000000680 -0.000001338 25 6 0.000000172 0.000000515 0.000004721 26 6 0.000000268 -0.000001576 -0.000001731 27 6 -0.000000128 0.000000852 -0.000000702 28 6 0.000000126 -0.000000869 -0.000001581 29 6 -0.000000167 0.000001451 -0.000000401 30 6 -0.000000047 0.000000621 -0.000000859 31 6 -0.000000410 0.000001199 -0.000000477 32 1 0.000000194 -0.000001269 -0.000001993 33 1 0.000000243 -0.000001375 0.000001459 34 1 0.000000415 -0.000002318 0.000000924 35 1 -0.000000353 0.000001963 -0.000002473 36 1 -0.000000273 0.000001574 -0.000002784 37 1 -0.000000156 0.000000633 -0.000004032 38 1 -0.000000246 0.000001574 0.000001684 39 1 -0.000000523 0.000003052 0.000000661 40 1 0.000000140 -0.000001110 -0.000000256 41 1 -0.000000608 0.000003791 0.000000753 42 1 0.000000451 -0.000002588 0.000003292 43 1 0.000000598 -0.000003927 -0.000002067 44 1 -0.000000177 0.000001506 0.000005898 45 1 0.000000395 -0.000002728 -0.000002266 46 1 -0.000000261 0.000001477 -0.000000385 47 1 0.000000209 -0.000001584 -0.000001804 48 1 -0.000000432 0.000002631 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000055 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -1.96D-11 DEPred=-3.78D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00297 0.00311 0.00544 0.00610 Eigenvalues --- 0.00833 0.00987 0.01228 0.01481 0.01540 Eigenvalues --- 0.01729 0.01861 0.01948 0.02082 0.02104 Eigenvalues --- 0.02152 0.02166 0.02181 0.02195 0.02206 Eigenvalues --- 0.02211 0.02215 0.02224 0.02249 0.02264 Eigenvalues --- 0.02274 0.02284 0.02307 0.02328 0.02487 Eigenvalues --- 0.02520 0.02743 0.02965 0.03761 0.03918 Eigenvalues --- 0.04959 0.05269 0.05323 0.05548 0.05618 Eigenvalues --- 0.05698 0.05958 0.06488 0.06563 0.06970 Eigenvalues --- 0.07796 0.08302 0.08417 0.09320 0.12361 Eigenvalues --- 0.14437 0.15237 0.15473 0.15949 0.15982 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16030 0.16107 0.16180 0.16412 0.17156 Eigenvalues --- 0.17671 0.19647 0.20791 0.21972 0.22114 Eigenvalues --- 0.22816 0.23006 0.23256 0.23962 0.24080 Eigenvalues --- 0.24365 0.24725 0.24851 0.25013 0.25205 Eigenvalues --- 0.25450 0.25887 0.26349 0.26780 0.27482 Eigenvalues --- 0.28612 0.29253 0.29802 0.30976 0.32007 Eigenvalues --- 0.32577 0.32886 0.33695 0.34517 0.34533 Eigenvalues --- 0.34566 0.34689 0.34770 0.34913 0.35062 Eigenvalues --- 0.35479 0.35491 0.35530 0.35641 0.35685 Eigenvalues --- 0.35714 0.35786 0.35995 0.36063 0.36223 Eigenvalues --- 0.36366 0.40411 0.41546 0.42100 0.42738 Eigenvalues --- 0.42908 0.43478 0.44199 0.45859 0.46542 Eigenvalues --- 0.46777 0.46925 0.47441 0.47791 0.47920 Eigenvalues --- 0.48550 0.49250 0.49436 0.50220 0.51960 Eigenvalues --- 0.52453 0.53525 0.55123 0.56429 0.61446 Eigenvalues --- 0.64276 0.65406 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.49359183D-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: 0.56261 0.43739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.750616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705495 2.595689 2 9 0 -3.549871 -0.990177 1.769149 3 9 0 -6.992493 -0.954785 -1.395935 4 8 0 -0.814892 0.233641 -1.268183 5 7 0 -2.115248 2.018404 0.699938 6 7 0 1.554688 -1.054355 0.250360 7 7 0 -1.846395 2.725135 -0.422496 8 7 0 -3.654857 3.571675 0.625296 9 7 0 8.629504 0.996528 -1.668720 10 6 0 -1.513367 -0.223563 -0.136410 11 6 0 -0.879275 -1.582861 0.286743 12 6 0 -1.363373 0.816525 1.001582 13 6 0 -2.998598 -0.432822 -0.467606 14 6 0 -0.818240 -2.562382 -0.889791 15 6 0 0.488384 -1.411220 0.896976 16 6 0 -3.943183 -0.800854 0.488928 17 6 0 -3.470794 -0.251687 -1.767523 18 6 0 2.657458 -0.985952 1.075777 19 6 0 -5.286567 -0.982348 0.210810 20 6 0 -4.810207 -0.423466 -2.099757 21 6 0 -3.199320 2.529205 1.301114 22 6 0 2.415495 -1.303155 2.383781 23 6 0 -5.696049 -0.785862 -1.098670 24 6 0 3.952202 -0.574304 0.499649 25 6 0 -2.796639 3.644129 -0.421112 26 6 0 5.150543 -0.725421 1.208373 27 6 0 3.987715 -0.017362 -0.784508 28 6 0 6.355414 -0.321089 0.656555 29 6 0 5.187322 0.388461 -1.347646 30 6 0 6.376846 0.239136 -0.626081 31 6 0 7.622656 0.657770 -1.203011 32 1 0 -1.531803 -1.999884 1.058733 33 1 0 -0.308673 1.079700 1.102078 34 1 0 -1.729340 0.428572 1.951075 35 1 0 -0.158109 -2.178093 -1.668088 36 1 0 -1.813800 -2.713972 -1.313583 37 1 0 -0.436505 -3.528253 -0.550810 38 1 0 -1.009719 1.181112 -1.367997 39 1 0 -2.757241 0.025096 -2.533749 40 1 0 -5.983813 -1.264731 0.989117 41 1 0 -5.164356 -0.280439 -3.113286 42 1 0 -3.607988 2.119635 2.213455 43 1 0 3.100202 -1.310048 3.218788 44 1 0 -2.865160 4.390476 -1.199240 45 1 0 5.151547 -1.173435 2.195810 46 1 0 3.060993 0.095046 -1.334518 47 1 0 7.278851 -0.442809 1.211048 48 1 0 5.206649 0.821397 -2.341329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601436 4.266524 6.292172 0.000000 5 N 5.072882 3.500417 6.084411 2.958007 0.000000 6 N 2.560173 5.326103 8.704855 3.095128 4.807536 7 N 5.961415 4.637745 6.400915 2.826080 1.353370 8 N 7.157570 4.704244 5.976122 4.774216 2.188291 9 N 9.348763 12.810274 15.745755 9.483620 11.050088 10 C 3.851398 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111413 6.371603 2.391991 3.829814 12 C 3.662614 2.938385 6.369664 2.406744 1.449420 13 C 5.013790 2.370152 4.133453 2.419436 2.855167 14 C 3.921332 4.123543 6.400152 2.821513 5.019270 15 C 1.745436 4.152767 7.837684 3.015296 4.310458 16 C 5.233184 1.352592 3.588132 3.734143 3.366614 17 C 6.249745 3.613817 3.610372 2.745669 3.616516 18 C 2.534641 6.245936 9.961520 4.363344 5.652091 19 C 6.540928 2.333366 2.343623 4.864353 4.393294 20 C 7.397920 4.108289 2.353728 4.133503 4.589535 21 C 5.940773 3.567631 5.813813 4.190036 1.340725 22 C 1.715843 6.005108 10.144844 5.112141 5.864786 23 C 7.495837 3.587786 1.340772 4.989369 4.890914 24 C 3.982049 7.620084 11.114151 5.148125 6.601227 25 C 7.097633 5.180868 6.301229 4.034387 2.089026 26 C 4.706722 8.722487 12.421286 6.529897 7.783238 27 C 4.968619 8.017652 11.037100 4.833424 6.602581 28 C 6.080644 9.990006 13.519649 7.444839 8.787902 29 C 6.287036 9.378358 12.253755 6.004736 7.757373 30 C 6.760108 10.285332 13.444603 7.220348 8.777230 31 C 8.191300 11.677964 14.705106 8.448453 10.014954 32 H 2.775945 2.365756 6.077562 3.304109 4.076246 33 H 3.336525 3.903171 7.419747 2.567141 2.075234 34 H 3.342393 2.315228 6.388813 3.352288 2.059572 35 H 4.387245 4.972907 6.948335 2.531353 5.200820 36 H 4.788430 3.935562 5.469952 3.112603 5.151750 37 H 3.828438 4.638652 7.093515 3.848330 5.928571 38 H 5.213327 4.583509 6.352670 0.972431 2.489901 39 H 6.456326 4.491545 4.493567 2.327631 3.852553 40 H 6.947513 2.570584 2.608060 5.835946 5.082165 41 H 8.350634 5.191191 2.597330 4.752527 5.396519 42 H 5.819436 3.141928 5.825344 4.845634 2.128205 43 H 2.452850 6.813754 11.103350 6.151735 6.680128 44 H 8.044341 6.183169 6.756136 4.635475 3.129852 45 H 4.440703 8.713799 12.665944 7.041129 8.076618 46 H 4.896776 7.383359 10.108338 3.878929 5.884877 47 H 6.781881 10.856901 14.516533 8.491928 9.724602 48 H 7.107959 9.841467 12.363965 6.144595 8.018248 6 7 8 9 10 6 N 0.000000 7 N 5.128806 0.000000 8 N 6.977112 2.255001 0.000000 9 N 7.611964 10.690445 12.759287 0.000000 10 C 3.201995 2.981203 4.423799 10.330267 0.000000 11 C 2.490947 4.471820 5.864104 10.044598 1.558469 12 C 3.546774 2.429836 3.603241 10.345071 1.548969 13 C 4.651257 3.361890 4.202512 11.777031 1.536031 14 C 3.033954 5.406783 6.925932 10.125830 2.553598 15 C 1.297101 4.929669 6.486100 8.868928 2.546650 16 C 5.508881 4.202358 4.384145 12.882487 2.574552 17 C 5.474633 3.648183 4.514151 12.164909 2.548105 18 C 1.379164 6.025088 7.798731 6.864971 4.409809 19 C 6.841749 5.097185 4.855245 14.181171 3.864370 20 C 6.814173 4.638003 4.972112 13.521390 3.842375 21 C 6.045377 2.199915 1.323249 12.291871 3.533644 22 C 2.313953 6.501232 7.981567 7.766931 4.790913 23 C 7.380051 5.253964 5.111423 14.447260 4.328620 24 C 2.457777 6.735011 8.664426 5.389479 5.513623 25 C 6.438996 1.321936 1.355270 11.795043 4.084958 26 C 3.735794 7.970145 9.815298 4.831764 6.816744 27 C 2.840058 6.456717 8.560236 4.832805 5.542965 28 C 4.873361 8.815526 10.740582 3.509203 7.909237 29 C 4.222720 7.469212 9.602576 3.510193 6.836731 30 C 5.068972 8.593214 10.644567 2.595227 7.918922 31 C 6.470231 9.723483 11.790498 1.159907 9.240200 32 H 3.327750 4.961735 5.978084 10.939362 2.141034 33 H 2.958332 2.719627 4.199310 9.358164 2.164170 34 H 3.984513 3.304806 3.917193 10.987772 2.197616 35 H 2.806582 5.333240 7.109619 9.343466 2.828949 36 H 4.067795 5.511714 6.830673 11.088577 2.770945 37 H 3.275194 6.411640 7.883527 10.193914 3.500334 38 H 3.767304 1.994494 4.084698 9.645679 1.934833 39 H 5.244923 3.546440 4.833580 11.460799 2.712248 40 H 7.577534 5.918607 5.380262 15.024195 4.726070 41 H 7.553715 5.223283 5.576232 13.927957 4.711130 42 H 6.370336 3.227705 2.152409 12.887547 3.924268 43 H 3.356420 7.349182 8.728587 7.731830 5.807136 44 H 7.161186 2.101088 2.150113 11.994440 4.924053 45 H 4.091008 8.427666 10.125972 5.633783 7.124786 46 H 2.470205 5.641951 7.812199 5.650900 4.739382 47 H 5.836347 9.796655 11.662124 3.491278 8.897573 48 H 4.855112 7.553249 9.741210 3.492708 7.149281 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898757 3.870193 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843061 4.491975 17 C 3.564829 3.640089 1.394835 3.625709 4.911127 18 C 3.672513 4.406984 5.888884 4.292909 2.217590 19 C 4.448664 4.387792 2.448884 4.865571 5.831365 20 C 4.742553 4.799640 2.438428 4.687726 6.166939 21 C 4.829145 2.528576 3.455758 6.032733 5.411972 22 C 3.915522 4.547896 6.180639 4.770637 2.436396 23 C 5.075026 5.074523 2.792690 5.195447 6.528467 24 C 4.940211 5.517398 7.019204 5.351646 3.585573 25 C 5.612377 3.474717 4.082215 6.531042 6.171328 26 C 6.159814 6.697123 8.324844 6.588102 4.722607 27 C 5.223596 5.702598 7.005827 5.439248 4.124991 28 C 7.353200 7.809794 9.421983 7.673063 5.972289 29 C 6.584901 6.972353 8.273951 6.707002 5.509737 30 C 7.536856 7.930551 9.400829 7.725756 6.302171 31 C 8.917546 9.253872 10.702395 9.039702 7.719359 32 H 1.093467 2.822019 2.633796 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182339 2.623366 34 H 2.745628 1.089025 2.864094 4.224503 3.068266 35 H 2.166967 4.188978 3.543375 1.090504 2.754197 36 H 2.171127 4.245854 2.706117 1.092574 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778769 3.754278 39 H 3.750661 3.881726 2.129998 3.627308 4.936290 40 H 5.162447 5.067569 3.424270 5.647774 6.474511 41 H 5.623026 5.708147 3.422477 5.388870 7.022417 42 H 4.986640 2.864443 3.751598 6.271692 5.565997 43 H 4.950510 5.418654 7.180139 5.814031 3.496089 44 H 6.467816 4.457814 4.880297 7.254507 7.021400 45 H 6.339004 6.915945 8.606227 6.862103 4.846504 46 H 4.579254 5.054988 6.144007 4.723151 3.723804 47 H 8.289093 8.736007 10.413642 8.629542 6.866360 48 H 7.051644 7.371585 8.509405 7.060893 6.142737 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795511 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507459 4.150131 6.834395 4.228046 4.783215 22 C 6.653989 7.279239 1.367493 8.009151 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898642 7.768206 1.475717 9.252286 9.141087 25 C 4.679809 4.176685 7.309275 5.291821 4.839178 26 C 9.122453 9.132789 2.510166 10.487823 10.500069 27 C 8.070604 7.526659 2.483629 9.377323 8.904956 28 C 10.311129 10.121035 3.780565 11.669263 11.501253 29 C 9.389014 8.691896 3.763270 10.677558 10.058602 30 C 10.432057 9.925714 4.269779 11.757024 11.303137 31 C 11.779596 11.144973 5.705076 13.089573 12.511967 32 H 2.752655 3.847545 4.310250 3.981534 4.817581 33 H 4.137886 4.472831 3.614629 5.461304 5.724951 34 H 2.924117 4.162137 4.691590 4.203937 5.160131 35 H 4.569059 3.833381 4.108213 5.591167 4.990698 36 H 3.382801 3.002422 5.356047 4.169221 3.852654 37 H 4.562517 4.628519 4.322232 5.530353 5.582849 38 H 3.997696 2.875661 4.910844 5.046249 4.189732 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646201 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408167 4.635750 7.084829 4.055924 5.149417 43 H 7.571043 8.316335 2.212138 8.915897 9.573271 44 H 5.564346 4.715868 8.036230 6.059595 5.269551 45 H 9.261014 9.534274 2.740456 10.626898 10.874322 46 H 7.292878 6.555300 2.672250 8.557487 7.925290 47 H 11.250942 11.156311 4.655166 12.616708 12.534238 48 H 9.713984 8.762350 4.630497 10.948721 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793984 8.842636 0.000000 24 C 7.836988 2.538237 9.782031 0.000000 25 C 2.090758 7.714233 5.337648 8.011856 0.000000 26 C 8.962221 3.032466 11.089394 1.400410 9.214439 27 C 7.904954 3.763402 9.719289 1.400180 7.717904 28 C 9.991625 4.412564 12.187477 2.421604 10.032168 29 C 9.051766 4.946528 10.949373 2.421763 8.671878 30 C 10.033018 5.208669 12.125541 2.794253 9.787176 31 C 11.264461 6.620033 13.397121 4.229573 10.866987 32 H 4.832391 4.221652 4.844500 5.693783 5.970313 33 H 3.239834 3.839512 6.111255 4.610174 3.884119 34 H 2.644986 4.512845 5.148842 5.949144 4.135965 35 H 6.342222 4.879201 5.738582 4.915880 6.512685 36 H 6.020565 5.792050 4.340006 6.411924 6.495224 37 H 6.910540 4.657982 5.956816 5.393518 7.551829 38 H 3.706192 5.655044 5.089519 5.584823 3.186868 39 H 4.601322 7.259722 3.369524 7.387653 4.190727 40 H 4.716428 8.514397 2.161245 9.971994 6.020277 41 H 5.589489 9.419015 2.144021 9.810774 5.315649 42 H 1.080335 6.930141 4.875662 8.206760 3.150129 43 H 7.622422 1.079864 9.812708 2.942947 8.518537 44 H 3.134926 8.552239 5.900721 8.603005 1.080376 45 H 9.178616 2.745567 11.343462 2.162024 9.655612 46 H 7.215483 4.024597 8.804396 2.146265 6.909569 47 H 10.891880 5.076192 13.183342 3.404405 10.994657 48 H 9.319029 5.884805 11.090369 3.404817 8.701015 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804440 6.147602 8.073927 7.526054 8.390384 33 H 5.750895 4.818890 6.824276 6.056807 6.956237 34 H 7.015418 6.353502 8.221984 7.663118 8.508106 35 H 6.210159 4.757870 7.160895 5.938308 7.045169 36 H 7.669203 6.419440 8.737471 7.657804 8.733853 37 H 6.493512 5.652849 7.607484 6.899495 7.785926 38 H 6.944162 5.172152 7.784639 6.247561 7.483254 39 H 8.780649 6.968220 9.661178 8.040830 9.333625 40 H 11.149566 10.204561 12.379725 11.532032 12.556129 41 H 11.192492 9.447371 12.120992 10.522459 11.817592 42 H 9.263714 8.440927 10.375474 9.645511 10.549699 43 H 2.930435 4.299429 4.259047 5.300313 5.283879 44 H 9.809205 8.158611 10.519592 8.993365 10.147749 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270274 3.313874 0.000000 34 H 9.872214 2.594743 1.778499 0.000000 35 H 8.294499 3.058488 4.278984 4.728827 0.000000 36 H 10.021356 2.493457 4.742654 4.532185 1.775994 37 H 9.104847 2.475120 4.897102 4.856677 1.774472 38 H 8.649798 4.034889 2.569635 3.478565 3.478441 39 H 10.483959 4.302113 4.508538 4.618768 3.515522 40 H 13.915367 4.512837 6.141363 4.679015 6.467906 41 H 12.962911 5.792899 6.572437 6.160339 5.545466 42 H 11.829483 4.755456 3.633471 2.541232 6.740810 43 H 6.623987 5.157246 4.670309 5.287189 5.937310 44 H 11.132268 6.907459 4.774194 5.187606 7.119974 45 H 4.583850 6.829577 6.007234 7.069152 6.643154 46 H 4.598122 5.586605 4.273311 5.818388 3.954876 47 H 2.675287 8.948480 7.739536 9.080442 8.161434 48 H 2.675749 8.057716 6.507115 8.166209 6.183107 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813989 0.000000 39 H 3.143467 4.684459 2.397745 0.000000 40 H 4.979130 6.186076 6.023268 4.948233 0.000000 41 H 4.515223 6.282289 4.737422 2.494678 4.297680 42 H 6.246829 7.042593 4.523122 5.258024 4.312480 43 H 6.830872 5.624821 6.643488 8.317688 9.353760 44 H 7.182730 8.308134 3.710951 4.566081 6.818817 45 H 7.950167 6.656983 7.497053 9.292692 11.200923 46 H 5.626245 5.096566 4.213236 5.940950 9.436991 47 H 9.706093 8.494164 8.831137 10.722200 13.289961 48 H 7.927282 7.346469 6.302380 8.005914 11.860449 41 42 43 44 45 41 H 0.000000 42 H 6.046223 0.000000 43 H 10.462226 7.600871 0.000000 44 H 5.546829 4.165933 9.359513 0.000000 45 H 11.636227 9.358102 2.296336 10.332040 0.000000 46 H 8.423857 7.820638 4.765335 7.320403 4.294493 47 H 13.174203 11.229167 4.716378 11.492219 2.455400 48 H 10.457901 10.006463 6.316255 8.899258 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686085636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264804932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000438 -0.000003125 -0.000002065 2 9 0.000000330 -0.000002064 -0.000000320 3 9 -0.000000261 0.000001786 0.000000322 4 8 -0.000000223 0.000001437 0.000000549 5 7 0.000000237 -0.000000910 0.000002949 6 7 0.000000045 -0.000000364 -0.000001392 7 7 -0.000000141 0.000000553 0.000003528 8 7 0.000000413 -0.000000739 0.000005051 9 7 -0.000000424 0.000001797 -0.000000302 10 6 0.000000032 0.000000162 0.000000131 11 6 0.000000063 -0.000000384 -0.000001659 12 6 0.000000293 -0.000001319 0.000001328 13 6 -0.000000011 0.000000596 0.000000182 14 6 -0.000000217 0.000001078 -0.000002799 15 6 0.000000167 -0.000001106 -0.000001687 16 6 0.000000037 -0.000000557 -0.000000031 17 6 -0.000000410 0.000002157 0.000000361 18 6 0.000000210 -0.000001350 -0.000001600 19 6 -0.000000082 -0.000000162 -0.000000157 20 6 -0.000000438 0.000002545 0.000000572 21 6 0.000000101 -0.000001324 0.000003749 22 6 0.000000460 -0.000002931 -0.000001962 23 6 -0.000000150 0.000001391 0.000000295 24 6 0.000000122 -0.000000721 -0.000001330 25 6 -0.000000067 0.000000534 0.000005116 26 6 0.000000156 -0.000001649 -0.000001845 27 6 -0.000000164 0.000000899 -0.000000575 28 6 0.000000086 -0.000001049 -0.000001474 29 6 -0.000000365 0.000001575 -0.000000406 30 6 -0.000000202 0.000000581 -0.000000765 31 6 0.000000123 0.000001349 -0.000000718 32 1 0.000000181 -0.000001302 -0.000001960 33 1 0.000000281 -0.000001341 0.000001465 34 1 0.000000346 -0.000002328 0.000000985 35 1 -0.000000359 0.000001963 -0.000002460 36 1 -0.000000309 0.000001564 -0.000002796 37 1 -0.000000156 0.000000634 -0.000004036 38 1 -0.000000271 0.000001661 0.000001711 39 1 -0.000000443 0.000003056 0.000000665 40 1 0.000000196 -0.000001086 -0.000000248 41 1 -0.000000579 0.000003784 0.000000784 42 1 0.000000478 -0.000002622 0.000003368 43 1 0.000000614 -0.000003930 -0.000002060 44 1 -0.000000148 0.000001440 0.000005926 45 1 0.000000421 -0.000002857 -0.000002308 46 1 -0.000000260 0.000001587 -0.000000343 47 1 0.000000273 -0.000001690 -0.000001850 48 1 -0.000000424 0.000002783 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005926 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000127 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= 1.50D-11 DEPred=-1.75D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00309 0.00395 0.00507 0.00629 Eigenvalues --- 0.00846 0.01041 0.01137 0.01500 0.01544 Eigenvalues --- 0.01721 0.01866 0.01952 0.02089 0.02104 Eigenvalues --- 0.02151 0.02166 0.02184 0.02195 0.02206 Eigenvalues --- 0.02212 0.02215 0.02225 0.02250 0.02264 Eigenvalues --- 0.02275 0.02285 0.02312 0.02339 0.02477 Eigenvalues --- 0.02518 0.02752 0.02971 0.03886 0.03964 Eigenvalues --- 0.04958 0.05204 0.05383 0.05549 0.05617 Eigenvalues --- 0.05694 0.05997 0.06524 0.06599 0.06952 Eigenvalues --- 0.07782 0.08248 0.08346 0.09327 0.12319 Eigenvalues --- 0.14205 0.14907 0.15375 0.15952 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16041 0.16092 0.16179 0.16359 0.17126 Eigenvalues --- 0.17551 0.19501 0.20799 0.21928 0.22128 Eigenvalues --- 0.22765 0.23104 0.23383 0.23779 0.24092 Eigenvalues --- 0.24392 0.24726 0.24857 0.25009 0.25185 Eigenvalues --- 0.25549 0.25914 0.26245 0.26777 0.27538 Eigenvalues --- 0.28614 0.29330 0.29804 0.30672 0.32004 Eigenvalues --- 0.32560 0.32747 0.33485 0.34322 0.34517 Eigenvalues --- 0.34543 0.34665 0.34703 0.34895 0.35119 Eigenvalues --- 0.35468 0.35489 0.35539 0.35645 0.35654 Eigenvalues --- 0.35709 0.35773 0.35988 0.36060 0.36189 Eigenvalues --- 0.36346 0.40440 0.41490 0.42135 0.42669 Eigenvalues --- 0.43076 0.43506 0.44462 0.45919 0.46055 Eigenvalues --- 0.46581 0.46820 0.47435 0.47767 0.47810 Eigenvalues --- 0.48068 0.49377 0.49625 0.50318 0.51904 Eigenvalues --- 0.52462 0.53525 0.54818 0.56382 0.61097 Eigenvalues --- 0.64070 0.65317 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.55513242D-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: 0.16579 0.83421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 0.00000 0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 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-0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.144561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705492 2.595693 2 9 0 -3.549873 -0.990175 1.769151 3 9 0 -6.992492 -0.954787 -1.395937 4 8 0 -0.814891 0.233639 -1.268181 5 7 0 -2.115248 2.018406 0.699936 6 7 0 1.554688 -1.054355 0.250362 7 7 0 -1.846390 2.725137 -0.422497 8 7 0 -3.654860 3.571672 0.625284 9 7 0 8.629502 0.996530 -1.668722 10 6 0 -1.513367 -0.223563 -0.136408 11 6 0 -0.879275 -1.582861 0.286747 12 6 0 -1.363374 0.816526 1.001583 13 6 0 -2.998598 -0.432823 -0.467605 14 6 0 -0.818241 -2.562384 -0.889785 15 6 0 0.488384 -1.411219 0.896979 16 6 0 -3.943183 -0.800853 0.488929 17 6 0 -3.470792 -0.251689 -1.767523 18 6 0 2.657458 -0.985952 1.075778 19 6 0 -5.286567 -0.982349 0.210810 20 6 0 -4.810205 -0.423468 -2.099757 21 6 0 -3.199326 2.529203 1.301104 22 6 0 2.415497 -1.303154 2.383783 23 6 0 -5.696048 -0.785863 -1.098671 24 6 0 3.952202 -0.574304 0.499649 25 6 0 -2.796636 3.644129 -0.421118 26 6 0 5.150546 -0.725438 1.208365 27 6 0 3.987713 -0.017345 -0.784500 28 6 0 6.355416 -0.321104 0.656547 29 6 0 5.187318 0.388478 -1.347640 30 6 0 6.376845 0.239137 -0.626082 31 6 0 7.622655 0.657772 -1.203012 32 1 0 -1.531803 -1.999882 1.058739 33 1 0 -0.308674 1.079701 1.102080 34 1 0 -1.729342 0.428575 1.951076 35 1 0 -0.158111 -2.178095 -1.668084 36 1 0 -1.813802 -2.713975 -1.313575 37 1 0 -0.436505 -3.528254 -0.550803 38 1 0 -1.009717 1.181111 -1.367997 39 1 0 -2.757239 0.025094 -2.533748 40 1 0 -5.983814 -1.264730 0.989117 41 1 0 -5.164353 -0.280442 -3.113287 42 1 0 -3.607998 2.119633 2.213443 43 1 0 3.100205 -1.310045 3.218788 44 1 0 -2.865155 4.390475 -1.199247 45 1 0 5.151551 -1.173465 2.195796 46 1 0 3.060988 0.095075 -1.334505 47 1 0 7.278855 -0.442838 1.211034 48 1 0 5.206643 0.821427 -2.341317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601435 4.266524 6.292171 0.000000 5 N 5.072884 3.500418 6.084412 2.958007 0.000000 6 N 2.560173 5.326104 8.704855 3.095126 4.807536 7 N 5.961415 4.637748 6.400920 2.826081 1.353369 8 N 7.157574 4.704243 5.976115 4.774212 2.188291 9 N 9.348763 12.810275 15.745753 9.483618 11.050087 10 C 3.851398 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111413 6.371603 2.391990 3.829814 12 C 3.662616 2.938385 6.369664 2.406745 1.449420 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921332 4.123541 6.400151 2.821513 5.019270 15 C 1.745436 4.152768 7.837685 3.015295 4.310458 16 C 5.233186 1.352592 3.588132 3.734143 3.366615 17 C 6.249746 3.613817 3.610372 2.745668 3.616515 18 C 2.534641 6.245938 9.961520 4.363343 5.652092 19 C 6.540930 2.333366 2.343624 4.864353 4.393295 20 C 7.397921 4.108289 2.353728 4.133502 4.589534 21 C 5.940778 3.567628 5.813805 4.190032 1.340725 22 C 1.715843 6.005112 10.144846 5.112141 5.864788 23 C 7.495839 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620086 11.114150 5.148124 6.601228 25 C 7.097635 5.180870 6.301230 4.034386 2.089026 26 C 4.706722 8.722491 12.421286 6.529897 7.783247 27 C 4.968619 8.017651 11.037098 4.833420 6.602572 28 C 6.080643 9.990010 13.519648 7.444839 8.787909 29 C 6.287035 9.378357 12.253753 6.004732 7.757364 30 C 6.760107 10.285333 13.444601 7.220346 8.777230 31 C 8.191299 11.677965 14.705104 8.448451 10.014953 32 H 2.775945 2.365756 6.077564 3.304109 4.076246 33 H 3.336525 3.903171 7.419747 2.567141 2.075234 34 H 3.342397 2.315228 6.388813 3.352288 2.059572 35 H 4.387245 4.972905 6.948331 2.531352 5.200819 36 H 4.788429 3.935560 5.469951 3.112605 5.151750 37 H 3.828437 4.638652 7.093514 3.848330 5.928571 38 H 5.213326 4.583510 6.352672 0.972431 2.489901 39 H 6.456326 4.491545 4.493567 2.327630 3.852552 40 H 6.947516 2.570584 2.608060 5.835946 5.082166 41 H 8.350635 5.191191 2.597330 4.752527 5.396518 42 H 5.819442 3.141922 5.825330 4.845630 2.128205 43 H 2.452850 6.813758 11.103352 6.151735 6.680131 44 H 8.044342 6.183172 6.756140 4.635474 3.129852 45 H 4.440703 8.713805 12.665944 7.041130 8.076633 46 H 4.896775 7.383354 10.108335 3.878922 5.884859 47 H 6.781881 10.856906 14.516533 8.491929 9.724613 48 H 7.107958 9.841464 12.363962 6.144590 8.018233 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977112 2.255001 0.000000 9 N 7.611965 10.690439 12.759287 0.000000 10 C 3.201995 2.981204 4.423797 10.330267 0.000000 11 C 2.490947 4.471821 5.864102 10.044598 1.558469 12 C 3.546775 2.429836 3.603240 10.345071 1.548969 13 C 4.651257 3.361893 4.202507 11.777030 1.536031 14 C 3.033954 5.406785 6.925929 10.125831 2.553598 15 C 1.297101 4.929668 6.486101 8.868928 2.546650 16 C 5.508881 4.202362 4.384142 12.882487 2.574552 17 C 5.474631 3.648187 4.514144 12.164906 2.548105 18 C 1.379164 6.025086 7.798734 6.864971 4.409809 19 C 6.841749 5.097190 4.855241 14.181171 3.864370 20 C 6.814172 4.638008 4.972104 13.521387 3.842374 21 C 6.045378 2.199915 1.323249 12.291872 3.533641 22 C 2.313953 6.501232 7.981572 7.766930 4.790913 23 C 7.380051 5.253969 5.111417 14.447258 4.328620 24 C 2.457777 6.735008 8.664428 5.389479 5.513623 25 C 6.438995 1.321936 1.355270 11.795038 4.084957 26 C 3.735793 7.970150 9.815310 4.831764 6.816746 27 C 2.840059 6.456703 8.560225 4.832805 5.542962 28 C 4.873360 8.815529 10.740593 3.509202 7.909238 29 C 4.222722 7.469198 9.602566 3.510193 6.836729 30 C 5.068972 8.593209 10.644568 2.595227 7.918921 31 C 6.470232 9.723478 11.790498 1.159907 9.240200 32 H 3.327750 4.961737 5.978083 10.939362 2.141034 33 H 2.958333 2.719626 4.199312 9.358165 2.164171 34 H 3.984515 3.304806 3.917194 10.987773 2.197616 35 H 2.806583 5.333241 7.109615 9.343468 2.828948 36 H 4.067796 5.511717 6.830669 11.088578 2.770945 37 H 3.275194 6.411641 7.883524 10.193915 3.500334 38 H 3.767301 1.994495 4.084696 9.645675 1.934834 39 H 5.244920 3.546443 4.833573 11.460795 2.712247 40 H 7.577535 5.918612 5.380259 15.024194 4.726070 41 H 7.553714 5.223287 5.576223 13.927953 4.711129 42 H 6.370339 3.227705 2.152409 12.887552 3.924264 43 H 3.356420 7.349181 8.728593 7.731828 5.807137 44 H 7.161183 2.101089 2.150114 11.994432 4.924053 45 H 4.091005 8.427677 10.125992 5.633783 7.124789 46 H 2.470209 5.641927 7.812178 5.650900 4.739376 47 H 5.836345 9.796662 11.662141 3.491277 8.897575 48 H 4.855114 7.553228 9.741191 3.492708 7.149277 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076885 0.000000 15 C 1.507427 2.898758 3.870193 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843060 4.491976 17 C 3.564829 3.640088 1.394835 3.625709 4.911126 18 C 3.672513 4.406986 5.888884 4.292908 2.217590 19 C 4.448664 4.387793 2.448884 4.865569 5.831366 20 C 4.742553 4.799640 2.438428 4.687725 6.166938 21 C 4.829143 2.528576 3.455752 6.032729 5.411973 22 C 3.915522 4.547899 6.180640 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195446 6.528468 24 C 4.940211 5.517399 7.019203 5.351646 3.585573 25 C 5.612376 3.474717 4.082216 6.531041 6.171327 26 C 6.159812 6.697131 8.324845 6.588097 4.722606 27 C 5.223598 5.702592 7.005824 5.439255 4.124992 28 C 7.353199 7.809800 9.421984 7.673059 5.972288 29 C 6.584903 6.972348 8.273948 6.707008 5.509737 30 C 7.536857 7.930552 9.400828 7.725757 6.302171 31 C 8.917546 9.253872 10.702394 9.039703 7.719359 32 H 1.093467 2.822019 2.633797 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182340 2.623366 34 H 2.745628 1.089025 2.864093 4.224503 3.068268 35 H 2.166967 4.188978 3.543373 1.090504 2.754198 36 H 2.171127 4.245855 2.706116 1.092574 3.447286 37 H 2.163814 4.705965 4.019071 1.092491 2.726414 38 H 3.224086 2.423407 2.714983 3.778770 3.754277 39 H 3.750661 3.881725 2.129998 3.627309 4.936289 40 H 5.162446 5.067569 3.424270 5.647772 6.474512 41 H 5.623026 5.708146 3.422477 5.388869 7.022416 42 H 4.986637 2.864443 3.751589 6.271686 5.565999 43 H 4.950510 5.418657 7.180140 5.814030 3.496089 44 H 6.467816 4.457814 4.880299 7.254507 7.021399 45 H 6.339001 6.915957 8.606229 6.862093 4.846501 46 H 4.579257 5.054975 6.144003 4.723164 3.723806 47 H 8.289091 8.736016 10.413643 8.629535 6.866359 48 H 7.051646 7.371575 8.509402 7.060903 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629263 6.795510 0.000000 19 C 1.383825 2.782930 7.990978 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507453 4.150124 6.834399 4.228039 4.783206 22 C 6.653991 7.279239 1.367493 8.009153 8.549079 23 C 2.365001 2.384212 8.634195 1.386009 1.384998 24 C 7.898643 7.768204 1.475717 9.252286 9.141085 25 C 4.679810 4.176684 7.309274 5.291823 4.839177 26 C 9.122455 9.132788 2.510166 10.487824 10.500067 27 C 8.070602 7.526656 2.483629 9.377321 8.904953 28 C 10.311131 10.121033 3.780565 11.669264 11.501252 29 C 9.389012 8.691893 3.763270 10.677557 10.058599 30 C 10.432057 9.925712 4.269779 11.757024 11.303135 31 C 11.779596 11.144971 5.705076 13.089573 12.511964 32 H 2.752655 3.847547 4.310250 3.981535 4.817582 33 H 4.137886 4.472830 3.614631 5.461304 5.724951 34 H 2.924117 4.162137 4.691593 4.203937 5.160130 35 H 4.569056 3.833378 4.108213 5.591164 4.990695 36 H 3.382798 3.002423 5.356047 4.169219 3.852653 37 H 4.562516 4.628519 4.322230 5.530352 5.582849 38 H 3.997697 2.875662 4.910842 5.046250 4.189733 39 H 3.350407 1.082991 6.585578 3.865882 2.145746 40 H 2.151637 3.865306 8.646203 1.082430 3.409725 41 H 3.839015 2.163343 8.900941 3.399592 1.083106 42 H 3.408158 4.635740 7.084835 4.055912 5.149404 43 H 7.571046 8.316335 2.212138 8.915900 9.573272 44 H 5.564349 4.715869 8.036228 6.059599 5.269553 45 H 9.261017 9.534274 2.740456 10.626901 10.874321 46 H 7.292874 6.555296 2.672250 8.557483 7.925287 47 H 11.250945 11.156310 4.655166 12.616710 12.534236 48 H 9.713980 8.762346 4.630497 10.948718 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.793976 8.842637 0.000000 24 C 7.836992 2.538237 9.782030 0.000000 25 C 2.090758 7.714234 5.337649 8.011854 0.000000 26 C 8.962234 3.032467 11.089394 1.400410 9.214447 27 C 7.904946 3.763401 9.719287 1.400180 7.717890 28 C 9.991637 4.412565 12.187476 2.421604 10.032173 29 C 9.051759 4.946527 10.949371 2.421763 8.671864 30 C 10.033020 5.208668 12.125539 2.794253 9.787172 31 C 11.264463 6.620032 13.397119 4.229573 10.866983 32 H 4.832389 4.221652 4.844502 5.693783 5.970313 33 H 3.239836 3.839514 6.111254 4.610176 3.884119 34 H 2.644987 4.512849 5.148841 5.949147 4.135965 35 H 6.342218 4.879201 5.738579 4.915881 6.512682 36 H 6.020560 5.792050 4.340004 6.411924 6.495224 37 H 6.910537 4.657980 5.956816 5.393517 7.551829 38 H 3.706190 5.655042 5.089521 5.584820 3.186867 39 H 4.601315 7.259721 3.369524 7.387650 4.190724 40 H 4.716422 8.514399 2.161245 9.971995 6.020279 41 H 5.589480 9.419015 2.144021 9.810772 5.315648 42 H 1.080335 6.930150 4.875649 8.206767 3.150129 43 H 7.622429 1.079864 9.812710 2.942946 8.518538 44 H 3.134926 8.552239 5.900724 8.603001 1.080376 45 H 9.178636 2.745569 11.343463 2.162023 9.655627 46 H 7.215465 4.024595 8.804393 2.146265 6.909545 47 H 10.891896 5.076193 13.183342 3.404404 10.994668 48 H 9.319015 5.884803 11.090366 3.404817 8.700993 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804438 6.147604 8.073926 7.526055 8.390384 33 H 5.750904 4.818883 6.824284 6.056801 6.956238 34 H 7.015427 6.353498 8.221991 7.663114 8.508108 35 H 6.210154 4.757879 7.160891 5.938316 7.045171 36 H 7.669198 6.419447 8.737467 7.657810 8.733854 37 H 6.493504 5.652858 7.607477 6.899502 7.785926 38 H 6.944163 5.172143 7.784639 6.247553 7.483251 39 H 8.780647 6.968216 9.661176 8.040826 9.333621 40 H 11.149568 10.204559 12.379727 11.532031 12.556129 41 H 11.192490 9.447368 12.120990 10.522455 11.817589 42 H 9.263730 8.440922 10.375488 9.645507 10.549704 43 H 2.930437 4.299426 4.259047 5.300310 5.283878 44 H 9.809211 8.158596 10.519595 8.993349 10.147743 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270275 3.313873 0.000000 34 H 9.872216 2.594743 1.778499 0.000000 35 H 8.294501 3.058488 4.278985 4.728828 0.000000 36 H 10.021358 2.493457 4.742655 4.532185 1.775994 37 H 9.104848 2.475121 4.897103 4.856678 1.774471 38 H 8.649794 4.034890 2.569634 3.478565 3.478441 39 H 10.483956 4.302114 4.508537 4.618767 3.515520 40 H 13.915367 4.512837 6.141363 4.679015 6.467903 41 H 12.962907 5.792900 6.572437 6.160338 5.545463 42 H 11.829488 4.755453 3.633474 2.541233 6.740804 43 H 6.623985 5.157246 4.670310 5.287194 5.937310 44 H 11.132261 6.907459 4.774194 5.187606 7.119973 45 H 4.583850 6.829574 6.007248 7.069166 6.643144 46 H 4.598122 5.586608 4.273295 5.818378 3.954893 47 H 2.675287 8.948479 7.739547 9.080453 8.161427 48 H 2.675749 8.057718 6.507104 8.166202 6.183119 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977588 4.813989 0.000000 39 H 3.143469 4.684459 2.397746 0.000000 40 H 4.979127 6.186076 6.023269 4.948233 0.000000 41 H 4.515224 6.282289 4.737423 2.494678 4.297680 42 H 6.246820 7.042588 4.523119 5.258014 4.312469 43 H 6.830871 5.624819 6.643486 8.317687 9.353764 44 H 7.182731 8.308134 3.710950 4.566080 6.818821 45 H 7.950157 6.656967 7.497057 9.292690 11.200927 46 H 5.626258 5.096583 4.213221 5.940946 9.436987 47 H 9.706086 8.494153 8.831139 10.722198 13.289964 48 H 7.927293 7.346482 6.302369 8.005910 11.860446 41 42 43 44 45 41 H 0.000000 42 H 6.046210 0.000000 43 H 10.462226 7.600882 0.000000 44 H 5.546830 4.165933 9.359513 0.000000 45 H 11.636225 9.358125 2.296342 10.332053 0.000000 46 H 8.423854 7.820623 4.765331 7.320377 4.294493 47 H 13.174200 11.229187 4.716380 11.492228 2.455401 48 H 10.457897 10.006452 6.316251 8.899233 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687092163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265811320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3085 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000003149 -0.000002085 2 9 0.000000335 -0.000002086 -0.000000335 3 9 -0.000000232 0.000001777 0.000000325 4 8 -0.000000181 0.000001493 0.000000569 5 7 0.000000260 -0.000000922 0.000002784 6 7 0.000000038 -0.000000390 -0.000001379 7 7 -0.000000086 0.000000511 0.000003462 8 7 0.000000409 -0.000000696 0.000005065 9 7 -0.000000348 0.000001795 -0.000000334 10 6 0.000000044 0.000000151 0.000000135 11 6 0.000000062 -0.000000363 -0.000001643 12 6 0.000000286 -0.000001312 0.000001317 13 6 -0.000000002 0.000000639 0.000000174 14 6 -0.000000208 0.000001040 -0.000002819 15 6 0.000000196 -0.000001079 -0.000001675 16 6 -0.000000018 -0.000000574 0.000000036 17 6 -0.000000439 0.000002180 0.000000333 18 6 0.000000165 -0.000001348 -0.000001631 19 6 -0.000000057 -0.000000171 -0.000000164 20 6 -0.000000474 0.000002541 0.000000589 21 6 0.000000108 -0.000001269 0.000003816 22 6 0.000000471 -0.000002907 -0.000001921 23 6 -0.000000146 0.000001404 0.000000265 24 6 0.000000104 -0.000000712 -0.000001324 25 6 -0.000000098 0.000000442 0.000005202 26 6 0.000000216 -0.000001516 -0.000001779 27 6 -0.000000152 0.000000812 -0.000000692 28 6 0.000000064 -0.000000898 -0.000001485 29 6 -0.000000240 0.000001423 -0.000000389 30 6 -0.000000099 0.000000612 -0.000000847 31 6 -0.000000143 0.000001279 -0.000000599 32 1 0.000000172 -0.000001291 -0.000001970 33 1 0.000000257 -0.000001327 0.000001460 34 1 0.000000351 -0.000002349 0.000000990 35 1 -0.000000353 0.000001973 -0.000002456 36 1 -0.000000308 0.000001566 -0.000002794 37 1 -0.000000164 0.000000642 -0.000004033 38 1 -0.000000274 0.000001660 0.000001735 39 1 -0.000000460 0.000003047 0.000000660 40 1 0.000000198 -0.000001097 -0.000000257 41 1 -0.000000580 0.000003786 0.000000786 42 1 0.000000461 -0.000002609 0.000003395 43 1 0.000000618 -0.000003927 -0.000002053 44 1 -0.000000141 0.000001421 0.000005932 45 1 0.000000398 -0.000002741 -0.000002249 46 1 -0.000000245 0.000001472 -0.000000379 47 1 0.000000238 -0.000001581 -0.000001802 48 1 -0.000000424 0.000002651 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000078 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= -3.87D-11 DEPred=-3.14D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00295 0.00347 0.00550 0.00607 Eigenvalues --- 0.00845 0.00979 0.01203 0.01474 0.01549 Eigenvalues --- 0.01740 0.01873 0.01948 0.02081 0.02103 Eigenvalues --- 0.02150 0.02166 0.02170 0.02196 0.02206 Eigenvalues --- 0.02212 0.02215 0.02227 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02310 0.02336 0.02484 Eigenvalues --- 0.02522 0.02750 0.03000 0.03769 0.03928 Eigenvalues --- 0.04970 0.05160 0.05287 0.05533 0.05617 Eigenvalues --- 0.05692 0.06004 0.06492 0.06568 0.07052 Eigenvalues --- 0.07805 0.08237 0.08445 0.09311 0.12269 Eigenvalues --- 0.14286 0.14962 0.15429 0.15915 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16031 0.16095 0.16177 0.16373 0.17172 Eigenvalues --- 0.17799 0.19433 0.20809 0.21932 0.22038 Eigenvalues --- 0.22794 0.22896 0.23269 0.23985 0.24147 Eigenvalues --- 0.24394 0.24733 0.24857 0.25020 0.25223 Eigenvalues --- 0.25308 0.25884 0.26310 0.26826 0.27383 Eigenvalues --- 0.28567 0.29204 0.29819 0.30827 0.32003 Eigenvalues --- 0.32496 0.32697 0.33268 0.34513 0.34542 Eigenvalues --- 0.34580 0.34698 0.34798 0.34912 0.35041 Eigenvalues --- 0.35483 0.35491 0.35526 0.35641 0.35673 Eigenvalues --- 0.35700 0.35767 0.36022 0.36071 0.36234 Eigenvalues --- 0.36283 0.40418 0.41496 0.42095 0.42713 Eigenvalues --- 0.42846 0.43512 0.44138 0.45892 0.46452 Eigenvalues --- 0.46671 0.46789 0.47547 0.47790 0.47861 Eigenvalues --- 0.48100 0.49133 0.49398 0.50266 0.52036 Eigenvalues --- 0.52427 0.53496 0.54966 0.56445 0.61331 Eigenvalues --- 0.64372 0.65355 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.17315876D-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: 0.80513 0.19487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 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3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.190599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705514 2.595681 2 9 0 -3.549865 -0.990155 1.769156 3 9 0 -6.992502 -0.954780 -1.395913 4 8 0 -0.814897 0.233626 -1.268201 5 7 0 -2.115233 2.018402 0.699924 6 7 0 1.554685 -1.054361 0.250356 7 7 0 -1.846401 2.725121 -0.422523 8 7 0 -3.654824 3.571693 0.625310 9 7 0 8.629498 0.996559 -1.668695 10 6 0 -1.513367 -0.223570 -0.136422 11 6 0 -0.879277 -1.582870 0.286733 12 6 0 -1.363359 0.816521 1.001565 13 6 0 -2.998600 -0.432825 -0.467608 14 6 0 -0.818243 -2.562391 -0.889801 15 6 0 0.488380 -1.411231 0.896968 16 6 0 -3.943183 -0.800842 0.488935 17 6 0 -3.470802 -0.251702 -1.767525 18 6 0 2.657453 -0.985960 1.075775 19 6 0 -5.286569 -0.982334 0.210824 20 6 0 -4.810217 -0.423478 -2.099750 21 6 0 -3.199283 2.529222 1.301124 22 6 0 2.415489 -1.303170 2.383777 23 6 0 -5.696055 -0.785859 -1.098656 24 6 0 3.952197 -0.574305 0.499652 25 6 0 -2.796632 3.644127 -0.421121 26 6 0 5.150538 -0.725427 1.208376 27 6 0 3.987710 -0.017350 -0.784499 28 6 0 6.355408 -0.321087 0.656563 29 6 0 5.187316 0.388481 -1.347632 30 6 0 6.376840 0.239152 -0.626068 31 6 0 7.622650 0.657795 -1.202992 32 1 0 -1.531808 -1.999891 1.058723 33 1 0 -0.308657 1.079693 1.102050 34 1 0 -1.729319 0.428573 1.951063 35 1 0 -0.158109 -2.178103 -1.668097 36 1 0 -1.813802 -2.713979 -1.313594 37 1 0 -0.436511 -3.528263 -0.550818 38 1 0 -1.009730 1.181096 -1.368022 39 1 0 -2.757251 0.025070 -2.533757 40 1 0 -5.983813 -1.264705 0.989138 41 1 0 -5.164369 -0.280460 -3.113279 42 1 0 -3.607933 2.119665 2.213479 43 1 0 3.100194 -1.310065 3.218785 44 1 0 -2.865165 4.390468 -1.199254 45 1 0 5.151541 -1.173451 2.195808 46 1 0 3.060988 0.095062 -1.334508 47 1 0 7.278845 -0.442811 1.211055 48 1 0 5.206643 0.821428 -2.341311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601445 4.266524 6.292172 0.000000 5 N 5.072885 3.500406 6.084414 2.958009 0.000000 6 N 2.560173 5.326097 8.704856 3.095132 4.807524 7 N 5.961428 4.637728 6.400899 2.826078 1.353369 8 N 7.157568 4.704238 5.976151 4.774228 2.188291 9 N 9.348763 12.810259 15.745761 9.483620 11.050057 10 C 3.851401 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111419 6.371601 2.391991 3.829814 12 C 3.662618 2.938381 6.369667 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855168 14 C 3.921329 4.123559 6.400159 2.821509 5.019271 15 C 1.745436 4.152764 7.837681 3.015302 4.310454 16 C 5.233177 1.352592 3.588132 3.734143 3.366609 17 C 6.249742 3.613817 3.610372 2.745669 3.616523 18 C 2.534641 6.245926 9.961518 4.363350 5.652079 19 C 6.540919 2.333366 2.343623 4.864353 4.393291 20 C 7.397915 4.108290 2.353728 4.133503 4.589541 21 C 5.940767 3.567629 5.813844 4.190047 1.340725 22 C 1.715843 6.005097 10.144837 5.112150 5.864781 23 C 7.495829 3.587787 1.340772 4.989369 4.890916 24 C 3.982048 7.620073 11.114151 5.148129 6.601208 25 C 7.097641 5.180853 6.301229 4.034394 2.089026 26 C 4.706722 8.722475 12.421285 6.529902 7.783223 27 C 4.968619 8.017640 11.037104 4.833424 6.602554 28 C 6.080643 9.989993 13.519650 7.444843 8.787881 29 C 6.287035 9.378345 12.253760 6.004735 7.757342 30 C 6.760107 10.285318 13.444606 7.220349 8.777203 31 C 8.191299 11.677949 14.705111 8.448453 10.014925 32 H 2.775944 2.365764 6.077554 3.304108 4.076248 33 H 3.336537 3.903169 7.419749 2.567137 2.075234 34 H 3.342387 2.315225 6.388819 3.352287 2.059572 35 H 4.387243 4.972921 6.948347 2.531349 5.200819 36 H 4.788427 3.935586 5.469962 3.112596 5.151752 37 H 3.828433 4.638669 7.093519 3.848327 5.928572 38 H 5.213343 4.583504 6.352661 0.972432 2.489904 39 H 6.456326 4.491545 4.493567 2.327631 3.852564 40 H 6.947502 2.570585 2.608059 5.835946 5.082159 41 H 8.350629 5.191191 2.597330 4.752527 5.396528 42 H 5.819420 3.141938 5.825395 4.845646 2.128205 43 H 2.452850 6.813741 11.103341 6.151745 6.680123 44 H 8.044352 6.183152 6.756127 4.635481 3.129851 45 H 4.440703 8.713788 12.665940 7.041136 8.076609 46 H 4.896775 7.383347 10.108343 3.878927 5.884846 47 H 6.781881 10.856888 14.516533 8.491933 9.724584 48 H 7.107958 9.841454 12.363973 6.144593 8.018212 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611965 10.690432 12.759245 0.000000 10 C 3.201992 2.981198 4.423810 10.330260 0.000000 11 C 2.490947 4.471817 5.864112 10.044599 1.558469 12 C 3.546759 2.429837 3.603241 10.345042 1.548969 13 C 4.651256 3.361877 4.202530 11.777029 1.536031 14 C 3.033957 5.406777 6.925947 10.125839 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508878 4.202340 4.384154 12.882481 2.574553 17 C 5.474634 3.648175 4.514185 12.164916 2.548105 18 C 1.379164 6.025091 7.798715 6.864971 4.409807 19 C 6.841747 5.097166 4.855260 14.181168 3.864370 20 C 6.814175 4.637992 4.972150 13.521399 3.842375 21 C 6.045362 2.199915 1.323249 12.291824 3.533655 22 C 2.313953 6.501243 7.981553 7.766930 4.790913 23 C 7.380052 5.253948 5.111452 14.447264 4.328620 24 C 2.457777 6.735010 8.664402 5.389479 5.513619 25 C 6.438993 1.321936 1.355270 11.795021 4.084961 26 C 3.735794 7.970148 9.815274 4.831764 6.816741 27 C 2.840058 6.456704 8.560205 4.832805 5.542957 28 C 4.873360 8.815525 10.740552 3.509202 7.909232 29 C 4.222721 7.469196 9.602540 3.510193 6.836723 30 C 5.068972 8.593205 10.644532 2.595227 7.918916 31 C 6.470232 9.723472 11.790458 1.159907 9.240194 32 H 3.327750 4.961732 5.978092 10.939363 2.141034 33 H 2.958312 2.719634 4.199307 9.358128 2.164170 34 H 3.984492 3.304807 3.917192 10.987736 2.197616 35 H 2.806585 5.333235 7.109633 9.343475 2.828949 36 H 4.067798 5.511704 6.830694 11.088585 2.770945 37 H 3.275200 6.411635 7.883539 10.193929 3.500335 38 H 3.767312 1.994493 4.084709 9.645681 1.934832 39 H 5.244926 3.546439 4.833618 11.460810 2.712247 40 H 7.577532 5.918587 5.380270 15.024189 4.726070 41 H 7.553718 5.223275 5.576276 13.927971 4.711129 42 H 6.370315 3.227705 2.152409 12.887488 3.924282 43 H 3.356420 7.349194 8.728571 7.731829 5.807136 44 H 7.161187 2.101088 2.150113 11.994427 4.924055 45 H 4.091007 8.427675 10.125953 5.633783 7.124785 46 H 2.470206 5.641931 7.812168 5.650901 4.739373 47 H 5.836347 9.796657 11.662095 3.491277 8.897569 48 H 4.855113 7.553226 9.741170 3.492709 7.149272 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087741 1.393788 3.843074 4.491973 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672513 4.406969 5.888882 4.292911 2.217590 19 C 4.448665 4.387793 2.448884 4.865583 5.831362 20 C 4.742549 4.799644 2.438428 4.687727 6.166937 21 C 4.829153 2.528576 3.455779 6.032747 5.411966 22 C 3.915522 4.547889 6.180636 4.770636 2.436396 23 C 5.075025 5.074525 2.792690 5.195454 6.528465 24 C 4.940211 5.517377 7.019202 5.351650 3.585573 25 C 5.612379 3.474718 4.082216 6.531046 6.171330 26 C 6.159814 6.697106 8.324842 6.588104 4.722607 27 C 5.223596 5.702570 7.005824 5.439256 4.124991 28 C 7.353200 7.809773 9.421981 7.673067 5.972288 29 C 6.584902 6.972324 8.273948 6.707011 5.509737 30 C 7.536857 7.930525 9.400827 7.725763 6.302171 31 C 8.917546 9.253844 10.702392 9.039710 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864097 4.224504 3.068255 35 H 2.166967 4.188974 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423409 2.714976 3.778764 3.754288 39 H 3.750655 3.881730 2.129998 3.627300 4.936290 40 H 5.162449 5.067568 3.424270 5.647788 6.474508 41 H 5.623021 5.708151 3.422477 5.388867 7.022415 42 H 4.986649 2.864442 3.751628 6.271711 5.565987 43 H 4.950510 5.418648 7.180135 5.814030 3.496089 44 H 6.467818 4.457816 4.880293 7.254509 7.021405 45 H 6.339003 6.915933 8.606225 6.862103 4.846503 46 H 4.579254 5.054957 6.144004 4.723162 3.723804 47 H 8.289093 8.735988 10.413639 8.629545 6.866360 48 H 7.051644 7.371552 8.509403 7.060904 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795513 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507473 4.150165 6.834373 4.228066 4.783251 22 C 6.653981 7.279238 1.367493 8.009142 8.549076 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768209 1.475717 9.252281 9.141090 25 C 4.679800 4.176696 7.309272 5.291813 4.839187 26 C 9.122447 9.132792 2.510166 10.487817 10.500071 27 C 8.070598 7.526663 2.483629 9.377319 8.904962 28 C 10.311122 10.121038 3.780565 11.669257 11.501258 29 C 9.389008 8.691901 3.763270 10.677555 10.058609 30 C 10.432051 9.925719 4.269779 11.757020 11.303144 31 C 11.779589 11.144979 5.705076 13.089570 12.511974 32 H 2.752654 3.847536 4.310250 3.981530 4.817571 33 H 4.137886 4.472832 3.614612 5.461304 5.724953 34 H 2.924119 4.162143 4.691567 4.203941 5.160137 35 H 4.569071 3.833385 4.108215 5.591181 4.990705 36 H 3.382819 3.002417 5.356049 4.169239 3.852653 37 H 4.562528 4.628515 4.322236 5.530363 5.582847 38 H 3.997689 2.875654 4.910856 5.046240 4.189724 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646194 1.082430 3.409724 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408197 4.635793 7.084796 4.055964 5.149467 43 H 7.571034 8.316334 2.212138 8.915887 9.573268 44 H 5.564333 4.715874 8.036234 6.059581 5.269554 45 H 9.261007 9.534276 2.740456 10.626892 10.874323 46 H 7.292873 6.555305 2.672250 8.557484 7.925297 47 H 11.250935 11.156315 4.655166 12.616702 12.534242 48 H 9.713978 8.762356 4.630497 10.948719 10.096813 21 22 23 24 25 21 C 0.000000 22 C 6.883679 0.000000 23 C 4.794015 8.842630 0.000000 24 C 7.836958 2.538237 9.782030 0.000000 25 C 2.090758 7.714235 5.337648 8.011847 0.000000 26 C 8.962190 3.032466 11.089393 1.400410 9.214433 27 C 7.904918 3.763401 9.719291 1.400180 7.717886 28 C 9.991589 4.412564 12.187477 2.421604 10.032157 29 C 9.051725 4.946527 10.949376 2.421763 8.671856 30 C 10.032977 5.208669 12.125543 2.794253 9.787158 31 C 11.264417 6.620032 13.397124 4.229573 10.866966 32 H 4.832401 4.221652 4.844493 5.693783 5.970315 33 H 3.239828 3.839510 6.111256 4.610149 3.884121 34 H 2.644984 4.512827 5.148847 5.949116 4.135964 35 H 6.342234 4.879201 5.738593 4.915885 6.512689 36 H 6.020587 5.792050 4.340015 6.411928 6.495228 37 H 6.910552 4.657981 5.956821 5.393525 7.551833 38 H 3.706202 5.655060 5.089511 5.584833 3.186874 39 H 4.601356 7.259725 3.369524 7.387659 4.190746 40 H 4.716442 8.514386 2.161245 9.971988 6.020264 41 H 5.589529 9.419014 2.144021 9.810780 5.315664 42 H 1.080335 6.930109 4.875712 8.206719 3.150129 43 H 7.622399 1.079864 9.812701 2.942947 8.518539 44 H 3.134926 8.552247 5.900713 8.603004 1.080376 45 H 9.178590 2.745568 11.343459 2.162024 9.655612 46 H 7.215448 4.024596 8.804400 2.146265 6.909548 47 H 10.891844 5.076192 13.183341 3.404405 10.994649 48 H 9.318985 5.884804 11.090374 3.404817 8.700987 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804440 6.147603 8.073927 7.526054 8.390384 33 H 5.750876 4.818853 6.824252 6.056768 6.956204 34 H 7.015392 6.353469 8.221954 7.663083 8.508072 35 H 6.210160 4.757880 7.160898 5.938319 7.045176 36 H 7.669205 6.419447 8.737475 7.657812 8.733859 37 H 6.493517 5.652862 7.607491 6.899509 7.785938 38 H 6.944174 5.172154 7.784649 6.247562 7.483259 39 H 8.780656 6.968228 9.661186 8.040840 9.333634 40 H 11.149558 10.204556 12.379717 11.532027 12.556122 41 H 11.192498 9.447381 12.121000 10.522470 11.817603 42 H 9.263670 8.440882 10.375424 9.645461 10.549647 43 H 2.930436 4.299428 4.259047 5.300312 5.283879 44 H 9.809208 8.158601 10.519590 8.993351 10.147740 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270239 3.313881 0.000000 34 H 9.872180 2.594748 1.778499 0.000000 35 H 8.294508 3.058488 4.278973 4.728824 0.000000 36 H 10.021364 2.493457 4.742652 4.532192 1.775994 37 H 9.104860 2.475120 4.897099 4.856678 1.774472 38 H 8.649801 4.034889 2.569639 3.478567 3.478437 39 H 10.483970 4.302102 4.508540 4.618773 3.515520 40 H 13.915361 4.512836 6.141363 4.679018 6.467922 41 H 12.962924 5.792887 6.572439 6.160346 5.545471 42 H 11.829426 4.755470 3.633461 2.541229 6.740825 43 H 6.623986 5.157245 4.670308 5.287172 5.937310 44 H 11.132256 6.907458 4.774198 5.187606 7.119978 45 H 4.583850 6.829577 6.007223 7.069131 6.643152 46 H 4.598122 5.586605 4.273268 5.818354 3.954889 47 H 2.675286 8.948481 7.739515 9.080415 8.161436 48 H 2.675750 8.057716 6.507071 8.166173 6.183120 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143451 4.684449 2.397741 0.000000 40 H 4.979152 6.186091 6.023259 4.948233 0.000000 41 H 4.515217 6.282283 4.737415 2.494677 4.297680 42 H 6.246860 7.042610 4.523132 5.258064 4.312514 43 H 6.830871 5.624820 6.643505 8.317691 9.353746 44 H 7.182730 8.308136 3.710955 4.566096 6.818798 45 H 7.950166 6.656983 7.497068 9.292697 11.200914 46 H 5.626254 5.096583 4.213233 5.940959 9.436987 47 H 9.706096 8.494170 8.831148 10.722208 13.289953 48 H 7.927292 7.346486 6.302376 8.005925 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046276 0.000000 43 H 10.462225 7.600833 0.000000 44 H 5.546837 4.165933 9.359523 0.000000 45 H 11.636230 9.358061 2.296338 10.332048 0.000000 46 H 8.423867 7.820597 4.765333 7.320389 4.294493 47 H 13.174210 11.229117 4.716379 11.492220 2.455401 48 H 10.457915 10.006412 6.316253 8.899237 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627584 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687437389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266157029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2392 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000415 -0.000003061 -0.000002127 2 9 0.000000305 -0.000002085 -0.000000434 3 9 -0.000000435 0.000001749 0.000000251 4 8 -0.000000277 0.000001494 0.000000420 5 7 0.000000047 -0.000000766 0.000003160 6 7 0.000000037 -0.000000443 -0.000001395 7 7 0.000000237 0.000000730 0.000003967 8 7 0.000000086 -0.000000891 0.000004884 9 7 -0.000000516 0.000001717 -0.000000317 10 6 -0.000000094 0.000000156 0.000000276 11 6 0.000000097 -0.000000385 -0.000001552 12 6 0.000000184 -0.000001117 0.000001220 13 6 -0.000000171 0.000000519 0.000000114 14 6 -0.000000243 0.000001056 -0.000002827 15 6 0.000000108 -0.000001110 -0.000001656 16 6 0.000000258 -0.000000506 -0.000000102 17 6 -0.000000324 0.000002199 0.000000509 18 6 0.000000235 -0.000001316 -0.000001539 19 6 -0.000000088 -0.000000210 -0.000000132 20 6 -0.000000406 0.000002574 0.000000496 21 6 0.000000363 -0.000001798 0.000003602 22 6 0.000000501 -0.000002927 -0.000001926 23 6 -0.000000020 0.000001383 0.000000419 24 6 0.000000131 -0.000000715 -0.000001328 25 6 -0.000000026 0.000000602 0.000004998 26 6 0.000000183 -0.000001577 -0.000001817 27 6 -0.000000175 0.000000887 -0.000000623 28 6 0.000000045 -0.000001084 -0.000001300 29 6 -0.000000452 0.000001499 -0.000000486 30 6 -0.000000323 0.000000528 -0.000000771 31 6 0.000000414 0.000001480 -0.000000787 32 1 0.000000230 -0.000001302 -0.000001978 33 1 0.000000242 -0.000001342 0.000001477 34 1 0.000000356 -0.000002313 0.000000922 35 1 -0.000000371 0.000001951 -0.000002452 36 1 -0.000000314 0.000001577 -0.000002796 37 1 -0.000000169 0.000000626 -0.000004036 38 1 -0.000000156 0.000001671 0.000001704 39 1 -0.000000450 0.000003088 0.000000710 40 1 0.000000202 -0.000001131 -0.000000231 41 1 -0.000000619 0.000003810 0.000000762 42 1 0.000000390 -0.000002613 0.000003313 43 1 0.000000624 -0.000003934 -0.000002079 44 1 -0.000000129 0.000001491 0.000005910 45 1 0.000000413 -0.000002792 -0.000002279 46 1 -0.000000224 0.000001551 -0.000000364 47 1 0.000000285 -0.000001647 -0.000001830 48 1 -0.000000406 0.000002725 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001631 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 0.000000144 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= 6.18D-11 DEPred=-2.19D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00235 0.00310 0.00536 0.00686 Eigenvalues --- 0.00833 0.01014 0.01202 0.01486 0.01540 Eigenvalues --- 0.01695 0.01847 0.01963 0.02095 0.02105 Eigenvalues --- 0.02151 0.02166 0.02186 0.02194 0.02205 Eigenvalues --- 0.02211 0.02216 0.02221 0.02250 0.02262 Eigenvalues --- 0.02273 0.02284 0.02302 0.02327 0.02482 Eigenvalues --- 0.02518 0.02746 0.03037 0.03859 0.03901 Eigenvalues --- 0.04953 0.05252 0.05379 0.05571 0.05617 Eigenvalues --- 0.05695 0.05945 0.06516 0.06586 0.06873 Eigenvalues --- 0.07790 0.08287 0.08310 0.09324 0.12379 Eigenvalues --- 0.14458 0.14661 0.15357 0.15923 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16030 0.16093 0.16177 0.16376 0.17098 Eigenvalues --- 0.17582 0.19526 0.20630 0.21951 0.22169 Eigenvalues --- 0.22792 0.23107 0.23253 0.23790 0.24051 Eigenvalues --- 0.24373 0.24706 0.24850 0.25008 0.25263 Eigenvalues --- 0.25535 0.25899 0.26308 0.26834 0.27702 Eigenvalues --- 0.28572 0.29389 0.29896 0.30661 0.31993 Eigenvalues --- 0.32545 0.32868 0.33667 0.34477 0.34522 Eigenvalues --- 0.34548 0.34667 0.34728 0.34880 0.35084 Eigenvalues --- 0.35470 0.35489 0.35536 0.35644 0.35666 Eigenvalues --- 0.35684 0.35737 0.35994 0.36061 0.36216 Eigenvalues --- 0.36374 0.40726 0.41500 0.42168 0.42714 Eigenvalues --- 0.42892 0.43495 0.44272 0.45878 0.46428 Eigenvalues --- 0.46652 0.46797 0.47394 0.47787 0.47897 Eigenvalues --- 0.48123 0.49296 0.49429 0.50228 0.51853 Eigenvalues --- 0.52458 0.53512 0.54954 0.56381 0.61221 Eigenvalues --- 0.63939 0.65638 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.96366704D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29324 0.58800 0.11876 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45116 -0.00000 0.00000 -0.00000 0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 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-3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.593255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705494 2.595690 2 9 0 -3.549871 -0.990177 1.769151 3 9 0 -6.992494 -0.954785 -1.395932 4 8 0 -0.814893 0.233636 -1.268185 5 7 0 -2.115245 2.018404 0.699934 6 7 0 1.554688 -1.054357 0.250360 7 7 0 -1.846393 2.725132 -0.422502 8 7 0 -3.654850 3.571680 0.625292 9 7 0 8.629502 0.996534 -1.668717 10 6 0 -1.513367 -0.223565 -0.136411 11 6 0 -0.879275 -1.582863 0.286744 12 6 0 -1.363372 0.816524 1.001579 13 6 0 -2.998599 -0.432825 -0.467606 14 6 0 -0.818241 -2.562386 -0.889789 15 6 0 0.488384 -1.411221 0.896977 16 6 0 -3.943184 -0.800854 0.488929 17 6 0 -3.470795 -0.251690 -1.767523 18 6 0 2.657457 -0.985952 1.075778 19 6 0 -5.286568 -0.982349 0.210812 20 6 0 -4.810208 -0.423468 -2.099756 21 6 0 -3.199315 2.529209 1.301110 22 6 0 2.415495 -1.303154 2.383782 23 6 0 -5.696050 -0.785862 -1.098668 24 6 0 3.952201 -0.574304 0.499649 25 6 0 -2.796633 3.644130 -0.421117 26 6 0 5.150543 -0.725432 1.208369 27 6 0 3.987713 -0.017349 -0.784502 28 6 0 6.355414 -0.321098 0.656552 29 6 0 5.187319 0.388475 -1.347640 30 6 0 6.376844 0.239139 -0.626080 31 6 0 7.622655 0.657775 -1.203009 32 1 0 -1.531803 -1.999885 1.058735 33 1 0 -0.308672 1.079698 1.102075 34 1 0 -1.729340 0.428573 1.951073 35 1 0 -0.158110 -2.178097 -1.668087 36 1 0 -1.813801 -2.713976 -1.313580 37 1 0 -0.436506 -3.528257 -0.550807 38 1 0 -1.009720 1.181108 -1.368001 39 1 0 -2.757242 0.025093 -2.533749 40 1 0 -5.983814 -1.264730 0.989120 41 1 0 -5.164358 -0.280441 -3.113284 42 1 0 -3.607983 2.119642 2.213453 43 1 0 3.100202 -1.310044 3.218788 44 1 0 -2.865154 4.390475 -1.199247 45 1 0 5.151548 -1.173455 2.195801 46 1 0 3.060989 0.095067 -1.334509 47 1 0 7.278852 -0.442827 1.211041 48 1 0 5.206644 0.821421 -2.341319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601436 4.266525 6.292172 0.000000 5 N 5.072882 3.500419 6.084412 2.958007 0.000000 6 N 2.560173 5.326102 8.704856 3.095128 4.807534 7 N 5.961414 4.637747 6.400915 2.826080 1.353370 8 N 7.157570 4.704250 5.976128 4.774217 2.188291 9 N 9.348763 12.810273 15.745756 9.483619 11.050083 10 C 3.851398 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111413 6.371604 2.391991 3.829814 12 C 3.662614 2.938386 6.369664 2.406744 1.449420 13 C 5.013790 2.370152 4.133453 2.419436 2.855168 14 C 3.921332 4.123543 6.400154 2.821512 5.019270 15 C 1.745436 4.152766 7.837685 3.015296 4.310457 16 C 5.233183 1.352592 3.588132 3.734143 3.366615 17 C 6.249745 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245935 9.961520 4.363344 5.652089 19 C 6.540927 2.333366 2.343623 4.864353 4.393295 20 C 7.397920 4.108289 2.353728 4.133502 4.589534 21 C 5.940773 3.567636 5.813816 4.190036 1.340725 22 C 1.715843 6.005108 10.144844 5.112142 5.864785 23 C 7.495837 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620083 11.114151 5.148125 6.601224 25 C 7.097633 5.180872 6.301232 4.034388 2.089026 26 C 4.706722 8.722487 12.421286 6.529898 7.783240 27 C 4.968619 8.017650 11.037100 4.833422 6.602571 28 C 6.080643 9.990006 13.519649 7.444840 8.787902 29 C 6.287035 9.378355 12.253755 6.004734 7.757362 30 C 6.760107 10.285331 13.444603 7.220347 8.777225 31 C 8.191300 11.677963 14.705106 8.448453 10.014949 32 H 2.775945 2.365756 6.077563 3.304109 4.076247 33 H 3.336523 3.903171 7.419747 2.567141 2.075234 34 H 3.342393 2.315228 6.388812 3.352288 2.059572 35 H 4.387246 4.972907 6.948336 2.531352 5.200820 36 H 4.788430 3.935563 5.469954 3.112603 5.151750 37 H 3.828439 4.638653 7.093517 3.848330 5.928572 38 H 5.213327 4.583510 6.352670 0.972432 2.489901 39 H 6.456326 4.491545 4.493567 2.327631 3.852552 40 H 6.947512 2.570584 2.608060 5.835946 5.082167 41 H 8.350635 5.191191 2.597330 4.752527 5.396518 42 H 5.819436 3.141935 5.825349 4.845635 2.128205 43 H 2.452850 6.813754 11.103350 6.151735 6.680126 44 H 8.044341 6.183173 6.756140 4.635476 3.129852 45 H 4.440703 8.713800 12.665944 7.041131 8.076625 46 H 4.896775 7.383355 10.108338 3.878925 5.884861 47 H 6.781881 10.856902 14.516533 8.491930 9.724606 48 H 7.107958 9.841464 12.363966 6.144593 8.018233 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977110 2.255001 0.000000 9 N 7.611965 10.690439 12.759277 0.000000 10 C 3.201995 2.981203 4.423801 10.330266 0.000000 11 C 2.490947 4.471820 5.864106 10.044598 1.558469 12 C 3.546773 2.429836 3.603241 10.345068 1.548969 13 C 4.651257 3.361890 4.202516 11.777031 1.536031 14 C 3.033955 5.406783 6.925935 10.125832 2.553598 15 C 1.297101 4.929668 6.486100 8.868928 2.546650 16 C 5.508881 4.202359 4.384151 12.882487 2.574552 17 C 5.474633 3.648182 4.514155 12.164910 2.548105 18 C 1.379164 6.025086 7.798728 6.864971 4.409809 19 C 6.841749 5.097186 4.855252 14.181171 3.864371 20 C 6.814174 4.638002 4.972116 13.521391 3.842375 21 C 6.045375 2.199915 1.323249 12.291863 3.533646 22 C 2.313953 6.501231 7.981564 7.766930 4.790913 23 C 7.380052 5.253964 5.111429 14.447260 4.328620 24 C 2.457777 6.735008 8.664421 5.389480 5.513622 25 C 6.438995 1.321936 1.355270 11.795035 4.084959 26 C 3.735793 7.970148 9.815299 4.831764 6.816745 27 C 2.840059 6.456705 8.560222 4.832805 5.542962 28 C 4.873360 8.815527 10.740581 3.509203 7.909237 29 C 4.222721 7.469200 9.602562 3.510193 6.836729 30 C 5.068972 8.593209 10.644559 2.595228 7.918921 31 C 6.470232 9.723478 11.790489 1.159907 9.240200 32 H 3.327750 4.961736 5.978088 10.939362 2.141034 33 H 2.958330 2.719628 4.199310 9.358160 2.164170 34 H 3.984512 3.304806 3.917193 10.987769 2.197616 35 H 2.806583 5.333239 7.109621 9.343468 2.828949 36 H 4.067796 5.511713 6.830678 11.088579 2.770945 37 H 3.275195 6.411639 7.883530 10.193917 3.500334 38 H 3.767304 1.994493 4.084699 9.645677 1.934833 39 H 5.244923 3.546438 4.833582 11.460800 2.712247 40 H 7.577534 5.918609 5.380270 15.024194 4.726070 41 H 7.553716 5.223282 5.576235 13.927958 4.711130 42 H 6.370335 3.227705 2.152409 12.887539 3.924270 43 H 3.356420 7.349180 8.728584 7.731829 5.807136 44 H 7.161184 2.101088 2.150113 11.994431 4.924055 45 H 4.091006 8.427673 10.125979 5.633784 7.124788 46 H 2.470208 5.641932 7.812179 5.650901 4.739378 47 H 5.836346 9.796659 11.662127 3.491278 8.897574 48 H 4.855114 7.553232 9.741190 3.492708 7.149278 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898757 3.870193 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843062 4.491975 17 C 3.564830 3.640088 1.394835 3.625711 4.911127 18 C 3.672513 4.406982 5.888884 4.292909 2.217590 19 C 4.448665 4.387792 2.448884 4.865572 5.831365 20 C 4.742554 4.799639 2.438428 4.687728 6.166939 21 C 4.829148 2.528576 3.455761 6.032735 5.411972 22 C 3.915522 4.547895 6.180638 4.770637 2.436396 23 C 5.075027 5.074522 2.792690 5.195449 6.528468 24 C 4.940211 5.517395 7.019203 5.351647 3.585573 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159813 6.697125 8.324844 6.588099 4.722606 27 C 5.223597 5.702591 7.005825 5.439254 4.124991 28 C 7.353199 7.809795 9.421983 7.673061 5.972288 29 C 6.584903 6.972346 8.273949 6.707007 5.509737 30 C 7.536857 7.930548 9.400829 7.725758 6.302171 31 C 8.917546 9.253869 10.702395 9.039704 7.719359 32 H 1.093467 2.822020 2.633797 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182338 2.623364 34 H 2.745629 1.089025 2.864093 4.224503 3.068266 35 H 2.166967 4.188977 3.543376 1.090504 2.754197 36 H 2.171127 4.245855 2.706118 1.092575 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778769 3.754278 39 H 3.750662 3.881724 2.129998 3.627310 4.936291 40 H 5.162447 5.067569 3.424270 5.647774 6.474511 41 H 5.623027 5.708146 3.422477 5.388872 7.022417 42 H 4.986643 2.864443 3.751601 6.271695 5.565997 43 H 4.950510 5.418653 7.180138 5.814031 3.496089 44 H 6.467817 4.457815 4.880300 7.254508 7.021400 45 H 6.339001 6.915950 8.606228 6.862096 4.846502 46 H 4.579256 5.054975 6.144005 4.723161 3.723806 47 H 8.289092 8.736010 10.413642 8.629538 6.866359 48 H 7.051646 7.371574 8.509403 7.060901 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795512 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150134 6.834392 4.228051 4.783217 22 C 6.653988 7.279239 1.367493 8.009150 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898642 7.768206 1.475717 9.252285 9.141087 25 C 4.679813 4.176687 7.309272 5.291825 4.839180 26 C 9.122453 9.132790 2.510166 10.487823 10.500069 27 C 8.070602 7.526659 2.483629 9.377321 8.904956 28 C 10.311129 10.121035 3.780565 11.669263 11.501254 29 C 9.389013 8.691896 3.763270 10.677557 10.058602 30 C 10.432057 9.925715 4.269779 11.757024 11.303138 31 C 11.779595 11.144974 5.705076 13.089573 12.511967 32 H 2.752655 3.847546 4.310250 3.981534 4.817582 33 H 4.137886 4.472830 3.614626 5.461304 5.724951 34 H 2.924117 4.162136 4.691589 4.203936 5.160129 35 H 4.569059 3.833382 4.108213 5.591168 4.990700 36 H 3.382801 3.002424 5.356048 4.169222 3.852656 37 H 4.562517 4.628520 4.322233 5.530354 5.582851 38 H 3.997696 2.875660 4.910844 5.046249 4.189731 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646201 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408173 4.635753 7.084826 4.055930 5.149420 43 H 7.571043 8.316335 2.212138 8.915897 9.573271 44 H 5.564350 4.715870 8.036227 6.059599 5.269554 45 H 9.261014 9.534275 2.740456 10.626898 10.874322 46 H 7.292876 6.555299 2.672250 8.557485 7.925290 47 H 11.250943 11.156312 4.655166 12.616708 12.534238 48 H 9.713981 8.762350 4.630497 10.948720 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793988 8.842636 0.000000 24 C 7.836984 2.538237 9.782031 0.000000 25 C 2.090758 7.714231 5.337651 8.011851 0.000000 26 C 8.962222 3.032466 11.089394 1.400410 9.214441 27 C 7.904942 3.763401 9.719289 1.400180 7.717890 28 C 9.991625 4.412564 12.187477 2.421604 10.032167 29 C 9.051754 4.946527 10.949373 2.421763 8.671864 30 C 10.033011 5.208668 12.125541 2.794253 9.787168 31 C 11.264454 6.620032 13.397122 4.229574 10.866979 32 H 4.832395 4.221652 4.844501 5.693783 5.970315 33 H 3.239833 3.839510 6.111254 4.610171 3.884119 34 H 2.644986 4.512845 5.148840 5.949143 4.135965 35 H 6.342223 4.879202 5.738583 4.915881 6.512685 36 H 6.020569 5.792051 4.340008 6.411925 6.495226 37 H 6.910543 4.657983 5.956818 5.393519 7.551831 38 H 3.706192 5.655044 5.089519 5.584823 3.186868 39 H 4.601323 7.259722 3.369524 7.387653 4.190727 40 H 4.716433 8.514396 2.161245 9.971994 6.020282 41 H 5.589491 9.419015 2.144021 9.810774 5.315650 42 H 1.080335 6.930139 4.875667 8.206756 3.150129 43 H 7.622419 1.079864 9.812708 2.942946 8.518534 44 H 3.134926 8.552237 5.900725 8.603000 1.080376 45 H 9.178623 2.745568 11.343462 2.162023 9.655619 46 H 7.215466 4.024596 8.804396 2.146265 6.909549 47 H 10.891882 5.076192 13.183342 3.404405 10.994661 48 H 9.319012 5.884803 11.090369 3.404817 8.700995 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804438 6.147603 8.073926 7.526055 8.390384 33 H 5.750898 4.818880 6.824277 6.056798 6.956233 34 H 7.015421 6.353496 8.221985 7.663112 8.508103 35 H 6.210156 4.757877 7.160893 5.938315 7.045171 36 H 7.669200 6.419446 8.737469 7.657809 8.733855 37 H 6.493508 5.652857 7.607481 6.899502 7.785928 38 H 6.944164 5.172146 7.784641 6.247557 7.483253 39 H 8.780650 6.968220 9.661179 8.040830 9.333625 40 H 11.149566 10.204559 12.379725 11.532031 12.556128 41 H 11.192493 9.447372 12.120993 10.522460 11.817593 42 H 9.263716 8.440916 10.375473 9.645499 10.549693 43 H 2.930437 4.299427 4.259047 5.300311 5.283878 44 H 9.809206 8.158598 10.519591 8.993350 10.147741 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270270 3.313874 0.000000 34 H 9.872212 2.594744 1.778499 0.000000 35 H 8.294502 3.058488 4.278983 4.728827 0.000000 36 H 10.021359 2.493457 4.742654 4.532185 1.775994 37 H 9.104850 2.475120 4.897102 4.856678 1.774472 38 H 8.649797 4.034890 2.569636 3.478564 3.478441 39 H 10.483960 4.302113 4.508537 4.618767 3.515524 40 H 13.915367 4.512837 6.141363 4.679014 6.467907 41 H 12.962912 5.792900 6.572437 6.160338 5.545468 42 H 11.829476 4.755461 3.633470 2.541232 6.740812 43 H 6.623985 5.157246 4.670306 5.287189 5.937311 44 H 11.132259 6.907461 4.774194 5.187606 7.119975 45 H 4.583850 6.829575 6.007240 7.069159 6.643147 46 H 4.598122 5.586607 4.273295 5.818378 3.954889 47 H 2.675287 8.948479 7.739540 9.080447 8.161430 48 H 2.675750 8.057717 6.507102 8.166201 6.183117 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813989 0.000000 39 H 3.143468 4.684461 2.397744 0.000000 40 H 4.979131 6.186077 6.023268 4.948233 0.000000 41 H 4.515226 6.282291 4.737421 2.494678 4.297680 42 H 6.246833 7.042596 4.523122 5.258025 4.312487 43 H 6.830872 5.624822 6.643488 8.317688 9.353760 44 H 7.182732 8.308136 3.710951 4.566082 6.818822 45 H 7.950160 6.656973 7.497057 9.292692 11.200924 46 H 5.626254 5.096580 4.213226 5.940950 9.436989 47 H 9.706089 8.494159 8.831140 10.722201 13.289962 48 H 7.927290 7.346480 6.302373 8.005914 11.860447 41 42 43 44 45 41 H 0.000000 42 H 6.046225 0.000000 43 H 10.462226 7.600868 0.000000 44 H 5.546831 4.165933 9.359510 0.000000 45 H 11.636227 9.358108 2.296341 10.332047 0.000000 46 H 8.423858 7.820622 4.765332 7.320382 4.294493 47 H 13.174203 11.229170 4.716379 11.492222 2.455401 48 H 10.457902 10.006447 6.316252 8.899237 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685556410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264275807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000459 -0.000003151 -0.000002069 2 9 0.000000336 -0.000002071 -0.000000360 3 9 -0.000000258 0.000001770 0.000000319 4 8 -0.000000222 0.000001476 0.000000585 5 7 0.000000170 -0.000000849 0.000002901 6 7 0.000000037 -0.000000363 -0.000001425 7 7 -0.000000079 0.000000558 0.000003564 8 7 0.000000337 -0.000000766 0.000005144 9 7 -0.000000337 0.000001800 -0.000000331 10 6 0.000000001 0.000000172 0.000000090 11 6 0.000000047 -0.000000369 -0.000001649 12 6 0.000000275 -0.000001296 0.000001336 13 6 -0.000000026 0.000000613 0.000000173 14 6 -0.000000215 0.000001067 -0.000002801 15 6 0.000000178 -0.000001093 -0.000001668 16 6 0.000000054 -0.000000552 -0.000000023 17 6 -0.000000381 0.000002153 0.000000396 18 6 0.000000191 -0.000001376 -0.000001615 19 6 -0.000000021 -0.000000172 -0.000000093 20 6 -0.000000419 0.000002553 0.000000556 21 6 0.000000126 -0.000001375 0.000003804 22 6 0.000000440 -0.000002916 -0.000001919 23 6 -0.000000207 0.000001404 0.000000244 24 6 0.000000116 -0.000000706 -0.000001321 25 6 0.000000017 0.000000456 0.000005029 26 6 0.000000201 -0.000001586 -0.000001792 27 6 -0.000000137 0.000000854 -0.000000645 28 6 0.000000100 -0.000000935 -0.000001519 29 6 -0.000000244 0.000001490 -0.000000415 30 6 -0.000000143 0.000000596 -0.000000811 31 6 -0.000000147 0.000001279 -0.000000611 32 1 0.000000159 -0.000001280 -0.000001968 33 1 0.000000265 -0.000001328 0.000001465 34 1 0.000000355 -0.000002333 0.000000981 35 1 -0.000000356 0.000001968 -0.000002466 36 1 -0.000000302 0.000001571 -0.000002792 37 1 -0.000000160 0.000000639 -0.000004034 38 1 -0.000000257 0.000001643 0.000001719 39 1 -0.000000475 0.000003036 0.000000668 40 1 0.000000180 -0.000001090 -0.000000247 41 1 -0.000000580 0.000003780 0.000000779 42 1 0.000000497 -0.000002609 0.000003341 43 1 0.000000606 -0.000003930 -0.000002052 44 1 -0.000000152 0.000001450 0.000005910 45 1 0.000000411 -0.000002771 -0.000002278 46 1 -0.000000256 0.000001515 -0.000000376 47 1 0.000000243 -0.000001618 -0.000001819 48 1 -0.000000425 0.000002688 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001625 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 0.000000035 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= -1.36D-11 DEPred=-5.59D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00247 0.00300 0.00353 0.00459 0.00610 Eigenvalues --- 0.00824 0.00992 0.01166 0.01490 0.01524 Eigenvalues --- 0.01731 0.01864 0.01959 0.02081 0.02103 Eigenvalues --- 0.02150 0.02166 0.02168 0.02195 0.02206 Eigenvalues --- 0.02211 0.02215 0.02224 0.02250 0.02262 Eigenvalues --- 0.02275 0.02285 0.02302 0.02332 0.02477 Eigenvalues --- 0.02518 0.02751 0.02997 0.03843 0.03914 Eigenvalues --- 0.04962 0.05237 0.05320 0.05540 0.05616 Eigenvalues --- 0.05694 0.05971 0.06498 0.06571 0.06886 Eigenvalues --- 0.07804 0.08231 0.08345 0.09323 0.12275 Eigenvalues --- 0.14522 0.14835 0.15244 0.15939 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16031 0.16113 0.16175 0.16363 0.17133 Eigenvalues --- 0.17640 0.19495 0.20683 0.21982 0.22040 Eigenvalues --- 0.22799 0.23063 0.23200 0.23908 0.24063 Eigenvalues --- 0.24351 0.24720 0.24854 0.25019 0.25220 Eigenvalues --- 0.25580 0.25881 0.26380 0.26919 0.27435 Eigenvalues --- 0.28635 0.29270 0.29757 0.30907 0.32006 Eigenvalues --- 0.32502 0.32984 0.33077 0.34513 0.34540 Eigenvalues --- 0.34548 0.34696 0.34710 0.34886 0.35081 Eigenvalues --- 0.35473 0.35488 0.35548 0.35644 0.35659 Eigenvalues --- 0.35692 0.35732 0.36003 0.36062 0.36235 Eigenvalues --- 0.36278 0.40394 0.41474 0.42078 0.42714 Eigenvalues --- 0.43081 0.43507 0.44398 0.45998 0.46316 Eigenvalues --- 0.46562 0.46782 0.47532 0.47791 0.47836 Eigenvalues --- 0.48135 0.49209 0.49346 0.50293 0.52059 Eigenvalues --- 0.52480 0.53522 0.54891 0.56419 0.61158 Eigenvalues --- 0.64082 0.65189 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.98797388D-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: 0.87449 0.12551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 -0.00000 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1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09109 0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 -0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 -0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 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2.07731 0.00000 -0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D3 -0.00540 0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 -0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 -0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 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0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91781 D31 1.25299 0.00000 0.00000 0.00000 0.00000 1.25299 D32 -2.98442 0.00000 0.00000 0.00000 0.00000 -2.98441 D33 -2.98850 0.00000 0.00000 0.00000 0.00000 -2.98850 D34 -0.81770 0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22808 0.00000 0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93425 0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88847 0.00000 0.00000 0.00000 0.00000 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95948 D42 -2.99693 -0.00000 0.00000 0.00000 0.00000 -2.99692 D43 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0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 0.00000 0.00000 0.00404 D89 -2.92716 0.00000 -0.00000 0.00004 0.00004 -2.92713 D90 0.21610 0.00000 -0.00000 0.00004 0.00004 0.21613 D91 0.22928 0.00000 -0.00000 0.00004 0.00004 0.22932 D92 -2.91065 0.00000 -0.00000 0.00004 0.00004 -2.91061 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02448 0.00000 -0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 -0.00000 0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12328 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000027 0.000004 NO Predicted change in Energy=-1.228197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705503 2.595690 2 9 0 -3.549869 -0.990153 1.769159 3 9 0 -6.992498 -0.954790 -1.395918 4 8 0 -0.814894 0.233623 -1.268195 5 7 0 -2.115237 2.018406 0.699918 6 7 0 1.554685 -1.054358 0.250362 7 7 0 -1.846392 2.725125 -0.422526 8 7 0 -3.654834 3.571689 0.625280 9 7 0 8.629497 0.996557 -1.668702 10 6 0 -1.513366 -0.223569 -0.136416 11 6 0 -0.879277 -1.582867 0.286745 12 6 0 -1.363364 0.816526 1.001568 13 6 0 -2.998599 -0.432827 -0.467605 14 6 0 -0.818244 -2.562394 -0.889784 15 6 0 0.488381 -1.411225 0.896978 16 6 0 -3.943183 -0.800844 0.488936 17 6 0 -3.470798 -0.251707 -1.767524 18 6 0 2.657455 -0.985957 1.075779 19 6 0 -5.286569 -0.982338 0.210823 20 6 0 -4.810212 -0.423486 -2.099752 21 6 0 -3.199298 2.529221 1.301102 22 6 0 2.415493 -1.303162 2.383782 23 6 0 -5.696052 -0.785866 -1.098659 24 6 0 3.952198 -0.574303 0.499652 25 6 0 -2.796628 3.644127 -0.421138 26 6 0 5.150545 -0.725474 1.208354 27 6 0 3.987703 -0.017302 -0.784479 28 6 0 6.355416 -0.321134 0.656540 29 6 0 5.187308 0.388529 -1.347614 30 6 0 6.376839 0.239152 -0.626071 31 6 0 7.622649 0.657794 -1.202997 32 1 0 -1.531807 -1.999884 1.058737 33 1 0 -0.308662 1.079698 1.102057 34 1 0 -1.729329 0.428582 1.951065 35 1 0 -0.158112 -2.178109 -1.668083 36 1 0 -1.813804 -2.713985 -1.313575 37 1 0 -0.436510 -3.528264 -0.550798 38 1 0 -1.009724 1.181094 -1.368019 39 1 0 -2.757246 0.025065 -2.533754 40 1 0 -5.983814 -1.264709 0.989135 41 1 0 -5.164363 -0.280470 -3.113282 42 1 0 -3.607959 2.119662 2.213452 43 1 0 3.100202 -1.310052 3.218788 44 1 0 -2.865153 4.390467 -1.199273 45 1 0 5.151554 -1.173536 2.195768 46 1 0 3.060975 0.095146 -1.334472 47 1 0 7.278858 -0.442896 1.211014 48 1 0 5.206629 0.821512 -2.341276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601443 4.266524 6.292172 0.000000 5 N 5.072890 3.500410 6.084414 2.958008 0.000000 6 N 2.560173 5.326100 8.704854 3.095128 4.807526 7 N 5.961427 4.637737 6.400912 2.826080 1.353369 8 N 7.157576 4.704240 5.976140 4.774221 2.188291 9 N 9.348761 12.810263 15.745757 9.483617 11.050060 10 C 3.851402 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111418 6.371601 2.391990 3.829814 12 C 3.662622 2.938382 6.369666 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419436 2.855168 14 C 3.921328 4.123553 6.400154 2.821510 5.019270 15 C 1.745436 4.152766 7.837682 3.015299 4.310456 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249745 3.613817 3.610372 2.745669 3.616521 18 C 2.534641 6.245931 9.961518 4.363347 5.652084 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397918 4.108290 2.353728 4.133503 4.589540 21 C 5.940778 3.567628 5.813829 4.190040 1.340725 22 C 1.715843 6.005105 10.144841 5.112147 5.864787 23 C 7.495834 3.587787 1.340772 4.989370 4.890917 24 C 3.982048 7.620078 11.114149 5.148125 6.601213 25 C 7.097643 5.180861 6.301234 4.034391 2.089026 26 C 4.706722 8.722486 12.421285 6.529903 7.783250 27 C 4.968617 8.017636 11.037099 4.833413 6.602531 28 C 6.080643 9.990003 13.519648 7.444844 8.787905 29 C 6.287033 9.378342 12.253755 6.004726 7.757322 30 C 6.760106 10.285322 13.444602 7.220345 8.777206 31 C 8.191298 11.677953 14.705107 8.448450 10.014928 32 H 2.775944 2.365762 6.077557 3.304108 4.076248 33 H 3.336536 3.903169 7.419749 2.567140 2.075234 34 H 3.342397 2.315225 6.388815 3.352288 2.059572 35 H 4.387243 4.972915 6.948339 2.531349 5.200818 36 H 4.788426 3.935577 5.469956 3.112600 5.151752 37 H 3.828431 4.638665 7.093516 3.848328 5.928572 38 H 5.213339 4.583506 6.352665 0.972432 2.489902 39 H 6.456327 4.491545 4.493567 2.327631 3.852560 40 H 6.947509 2.570585 2.608060 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752527 5.396526 42 H 5.819436 3.141929 5.825368 4.845639 2.128205 43 H 2.452851 6.813751 11.103346 6.151741 6.680130 44 H 8.044353 6.183162 6.756139 4.635479 3.129852 45 H 4.440704 8.713804 12.665940 7.041139 8.076652 46 H 4.896772 7.383336 10.108336 3.878908 5.884797 47 H 6.781882 10.856903 14.516533 8.491936 9.724620 48 H 7.107955 9.841446 12.363966 6.144580 8.018176 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611965 10.690423 12.759249 0.000000 10 C 3.201991 2.981201 4.423804 10.330260 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546763 2.429837 3.603241 10.345048 1.548969 13 C 4.651255 3.361886 4.202522 11.777028 1.536031 14 C 3.033957 5.406781 6.925939 10.125840 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508879 4.202351 4.384151 12.882481 2.574553 17 C 5.474631 3.648183 4.514170 12.164911 2.548105 18 C 1.379164 6.025088 7.798722 6.864970 4.409807 19 C 6.841747 5.097179 4.855254 14.181167 3.864371 20 C 6.814172 4.638003 4.972134 13.521394 3.842375 21 C 6.045366 2.199915 1.323248 12.291834 3.533649 22 C 2.313953 6.501240 7.981564 7.766928 4.790914 23 C 7.380050 5.253961 5.111441 14.447260 4.328620 24 C 2.457777 6.735005 8.664408 5.389479 5.513619 25 C 6.438990 1.321936 1.355270 11.795014 4.084960 26 C 3.735790 7.970165 9.815309 4.831764 6.816747 27 C 2.840063 6.456670 8.560178 4.832805 5.542950 28 C 4.873357 8.815539 10.740584 3.509202 7.909237 29 C 4.222724 7.469164 9.602515 3.510193 6.836717 30 C 5.068972 8.593197 10.644536 2.595228 7.918915 31 C 6.470232 9.723463 11.790463 1.159907 9.240194 32 H 3.327750 4.961735 5.978089 10.939363 2.141034 33 H 2.958318 2.719631 4.199309 9.358136 2.164170 34 H 3.984501 3.304807 3.917192 10.987746 2.197616 35 H 2.806586 5.333236 7.109624 9.343478 2.828948 36 H 4.067798 5.511711 6.830685 11.088587 2.770946 37 H 3.275198 6.411637 7.883533 10.193929 3.500334 38 H 3.767306 1.994494 4.084702 9.645675 1.934833 39 H 5.244922 3.546444 4.833602 11.460803 2.712247 40 H 7.577532 5.918599 5.380267 15.024189 4.726070 41 H 7.553714 5.223285 5.576258 13.927963 4.711129 42 H 6.370323 3.227705 2.152409 12.887505 3.924274 43 H 3.356420 7.349191 8.728584 7.731824 5.807138 44 H 7.161182 2.101089 2.150113 11.994414 4.924055 45 H 4.090999 8.427709 10.126009 5.633784 7.124794 46 H 2.470215 5.641869 7.812110 5.650901 4.739358 47 H 5.836342 9.796683 11.662143 3.491277 8.897577 48 H 4.855118 7.553175 9.741122 3.492709 7.149262 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898754 3.870192 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843068 4.491974 17 C 3.564826 3.640091 1.394835 3.625706 4.911125 18 C 3.672512 4.406976 5.888882 4.292909 2.217589 19 C 4.448665 4.387793 2.448884 4.865577 5.831364 20 C 4.742550 4.799643 2.438428 4.687724 6.166937 21 C 4.829149 2.528576 3.455768 6.032739 5.411969 22 C 3.915522 4.547896 6.180638 4.770635 2.436396 23 C 5.075025 5.074525 2.792690 5.195450 6.528465 24 C 4.940211 5.517384 7.019201 5.351649 3.585573 25 C 5.612379 3.474718 4.082218 6.531044 6.171329 26 C 6.159809 6.697129 8.324845 6.588088 4.722603 27 C 5.223601 5.702556 7.005818 5.439275 4.124993 28 C 7.353196 7.809793 9.421983 7.673054 5.972286 29 C 6.584906 6.972312 8.273942 6.707027 5.509739 30 C 7.536857 7.930531 9.400825 7.725764 6.302171 31 C 8.917547 9.253850 10.702391 9.039711 7.719359 32 H 1.093468 2.822022 2.633794 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182336 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068261 35 H 2.166967 4.188975 3.543378 1.090504 2.754197 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423409 2.714978 3.778766 3.754284 39 H 3.750657 3.881729 2.129998 3.627301 4.936289 40 H 5.162448 5.067568 3.424270 5.647782 6.474509 41 H 5.623022 5.708150 3.422477 5.388865 7.022414 42 H 4.986644 2.864443 3.751611 6.271701 5.565992 43 H 4.950511 5.418655 7.180138 5.814029 3.496090 44 H 6.467818 4.457816 4.880298 7.254509 7.021402 45 H 6.338994 6.915968 8.606230 6.862072 4.846497 46 H 4.579264 5.054923 6.143993 4.723198 3.723810 47 H 8.289087 8.736018 10.413644 8.629523 6.866356 48 H 7.051652 7.371529 8.509394 7.060931 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795511 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150148 6.834384 4.228055 4.783234 22 C 6.653986 7.279239 1.367493 8.009147 8.549077 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898638 7.768206 1.475717 9.252282 9.141087 25 C 4.679807 4.176695 7.309272 5.291820 4.839188 26 C 9.122453 9.132790 2.510165 10.487821 10.500069 27 C 8.070594 7.526657 2.483628 9.377315 8.904956 28 C 10.311128 10.121036 3.780564 11.669261 11.501255 29 C 9.389004 8.691894 3.763270 10.677551 10.058603 30 C 10.432051 9.925715 4.269778 11.757020 11.303138 31 C 11.779590 11.144974 5.705076 13.089569 12.511969 32 H 2.752655 3.847540 4.310250 3.981532 4.817575 33 H 4.137886 4.472832 3.614619 5.461304 5.724953 34 H 2.924117 4.162140 4.691579 4.203938 5.160133 35 H 4.569065 3.833380 4.108214 5.591174 4.990699 36 H 3.382811 3.002418 5.356048 4.169231 3.852651 37 H 4.562524 4.628515 4.322232 5.530359 5.582846 38 H 3.997692 2.875657 4.910851 5.046244 4.189727 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409724 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408179 4.635770 7.084813 4.055941 5.149441 43 H 7.571041 8.316335 2.212137 8.915894 9.573270 44 H 5.564342 4.715876 8.036230 6.059592 5.269560 45 H 9.261016 9.534275 2.740455 10.626898 10.874320 46 H 7.292863 6.555295 2.672250 8.557476 7.925289 47 H 11.250943 11.156314 4.655166 12.616708 12.534239 48 H 9.713970 8.762348 4.630497 10.948712 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836969 2.538236 9.782029 0.000000 25 C 2.090758 7.714237 5.337653 8.011845 0.000000 26 C 8.962228 3.032468 11.089393 1.400410 9.214457 27 C 7.904898 3.763397 9.719286 1.400180 7.717851 28 C 9.991623 4.412565 12.187476 2.421604 10.032177 29 C 9.051708 4.946523 10.949371 2.421763 8.671823 30 C 10.032987 5.208667 12.125540 2.794253 9.787153 31 C 11.264426 6.620030 13.397121 4.229573 10.866960 32 H 4.832397 4.221652 4.844496 5.693783 5.970315 33 H 3.239832 3.839514 6.111256 4.610157 3.884120 34 H 2.644985 4.512841 5.148844 5.949128 4.135965 35 H 6.342226 4.879200 5.738586 4.915884 6.512685 36 H 6.020576 5.792049 4.340010 6.411927 6.495228 37 H 6.910546 4.657978 5.956818 5.393522 7.551832 38 H 3.706196 5.655055 5.089514 5.584826 3.186870 39 H 4.601340 7.259723 3.369524 7.387654 4.190741 40 H 4.716434 8.514392 2.161245 9.971990 6.020273 41 H 5.589510 9.419014 2.144021 9.810775 5.315663 42 H 1.080335 6.930131 4.875685 8.206737 3.150129 43 H 7.622417 1.079864 9.812706 2.942944 8.518542 44 H 3.134926 8.552246 5.900724 8.602997 1.080376 45 H 9.178648 2.745574 11.343461 2.162023 9.655655 46 H 7.215399 4.024590 8.804392 2.146265 6.909483 47 H 10.891894 5.076195 13.183342 3.404404 10.994685 48 H 9.318949 5.884799 11.090367 3.404817 8.700932 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804435 6.147607 8.073924 7.526058 8.390384 33 H 5.750904 4.818836 6.824277 6.056756 6.956211 34 H 7.015421 6.353461 8.221980 7.663077 8.508083 35 H 6.210144 4.757902 7.160885 5.938337 7.045178 36 H 7.669189 6.419465 8.737462 7.657828 8.733861 37 H 6.493491 5.652886 7.607470 6.899530 7.785937 38 H 6.944179 5.172132 7.784652 6.247542 7.483252 39 H 8.780652 6.968220 9.661181 8.040832 9.333627 40 H 11.149564 10.204552 12.379723 11.532023 12.556123 41 H 11.192493 9.447375 12.120994 10.522463 11.817596 42 H 9.263715 8.440869 10.375466 9.645451 10.549663 43 H 2.930441 4.299419 4.259049 5.300303 5.283874 44 H 9.809227 8.158561 10.519606 8.993311 10.147729 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270247 3.313878 0.000000 34 H 9.872190 2.594746 1.778499 0.000000 35 H 8.294510 3.058489 4.278978 4.728826 0.000000 36 H 10.021366 2.493457 4.742654 4.532189 1.775994 37 H 9.104860 2.475121 4.897100 4.856678 1.774472 38 H 8.649795 4.034890 2.569638 3.478566 3.478437 39 H 10.483963 4.302106 4.508540 4.618771 3.515517 40 H 13.915362 4.512836 6.141363 4.679015 6.467914 41 H 12.962916 5.792891 6.572439 6.160343 5.545464 42 H 11.829444 4.755463 3.633466 2.541230 6.740815 43 H 6.623981 5.157246 4.670312 5.287186 5.937309 44 H 11.132244 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829568 6.007265 7.069173 6.643122 46 H 4.598123 5.586613 4.273227 5.818328 3.954935 47 H 2.675286 8.948475 7.739550 9.080450 8.161415 48 H 2.675750 8.057723 6.507046 8.166156 6.183152 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813987 0.000000 39 H 3.143457 4.684451 2.397743 0.000000 40 H 4.979142 6.186086 6.023262 4.948233 0.000000 41 H 4.515217 6.282283 4.737418 2.494678 4.297680 42 H 6.246844 7.042601 4.523125 5.258043 4.312494 43 H 6.830870 5.624817 6.643500 8.317690 9.353755 44 H 7.182732 8.308136 3.710953 4.566094 6.818811 45 H 7.950137 6.656938 7.497080 9.292693 11.200923 46 H 5.626289 5.096630 4.213193 5.940949 9.436978 47 H 9.706075 8.494137 8.831157 10.722204 13.289961 48 H 7.927320 7.346522 6.302347 8.005915 11.860438 41 42 43 44 45 41 H 0.000000 42 H 6.046248 0.000000 43 H 10.462226 7.600859 0.000000 44 H 5.546841 4.165933 9.359521 0.000000 45 H 11.636224 9.358126 2.296356 10.332087 0.000000 46 H 8.423861 7.820556 4.765322 7.320318 4.294493 47 H 13.174204 11.229174 4.716385 11.492251 2.455402 48 H 10.457908 10.006383 6.316242 8.899173 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687922715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266642121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2284 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2599 192. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000450 -0.000003096 -0.000002175 2 9 0.000000290 -0.000002068 -0.000000474 3 9 -0.000000469 0.000001759 0.000000250 4 8 -0.000000315 0.000001599 0.000000436 5 7 -0.000000028 -0.000000743 0.000002997 6 7 -0.000000164 -0.000000429 -0.000001437 7 7 0.000000143 0.000000246 0.000003971 8 7 -0.000000053 -0.000000622 0.000005042 9 7 -0.000000234 0.000001826 -0.000000410 10 6 -0.000000146 0.000000095 0.000000373 11 6 0.000000054 -0.000000303 -0.000001526 12 6 0.000000104 -0.000001034 0.000001218 13 6 -0.000000263 0.000000523 0.000000115 14 6 -0.000000222 0.000001026 -0.000002821 15 6 0.000000237 -0.000001148 -0.000001720 16 6 0.000000288 -0.000000491 -0.000000246 17 6 -0.000000202 0.000002165 0.000000698 18 6 0.000000122 -0.000001321 -0.000001555 19 6 0.000000013 -0.000000190 -0.000000054 20 6 -0.000000414 0.000002587 0.000000445 21 6 0.000000817 -0.000001821 0.000003610 22 6 0.000000488 -0.000002989 -0.000001768 23 6 -0.000000040 0.000001375 0.000000431 24 6 0.000000120 -0.000000699 -0.000001352 25 6 -0.000000065 0.000000632 0.000005028 26 6 0.000000407 -0.000001524 -0.000001682 27 6 -0.000000150 0.000000872 -0.000000849 28 6 0.000000112 -0.000000801 -0.000001655 29 6 0.000000012 0.000001403 -0.000000329 30 6 0.000000015 0.000000650 -0.000000923 31 6 -0.000000581 0.000001139 -0.000000367 32 1 0.000000250 -0.000001283 -0.000002032 33 1 0.000000169 -0.000001344 0.000001464 34 1 0.000000426 -0.000002302 0.000000875 35 1 -0.000000370 0.000001947 -0.000002445 36 1 -0.000000291 0.000001577 -0.000002785 37 1 -0.000000171 0.000000626 -0.000004036 38 1 -0.000000140 0.000001633 0.000001692 39 1 -0.000000481 0.000003066 0.000000676 40 1 0.000000185 -0.000001121 -0.000000246 41 1 -0.000000632 0.000003809 0.000000732 42 1 0.000000413 -0.000002545 0.000003323 43 1 0.000000632 -0.000003936 -0.000002054 44 1 -0.000000143 0.000001484 0.000005885 45 1 0.000000369 -0.000002710 -0.000002230 46 1 -0.000000259 0.000001450 -0.000000384 47 1 0.000000172 -0.000001569 -0.000001792 48 1 -0.000000458 0.000002599 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000096 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= -3.27D-11 DEPred=-1.23D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00297 0.00318 0.00588 0.00641 Eigenvalues --- 0.00837 0.00982 0.01241 0.01476 0.01564 Eigenvalues --- 0.01739 0.01864 0.01956 0.02084 0.02103 Eigenvalues --- 0.02152 0.02166 0.02185 0.02196 0.02206 Eigenvalues --- 0.02209 0.02215 0.02225 0.02249 0.02264 Eigenvalues --- 0.02273 0.02285 0.02314 0.02330 0.02485 Eigenvalues --- 0.02521 0.02747 0.03028 0.03731 0.03929 Eigenvalues --- 0.04962 0.05281 0.05287 0.05543 0.05618 Eigenvalues --- 0.05692 0.05938 0.06480 0.06550 0.06901 Eigenvalues --- 0.07804 0.08307 0.08519 0.09312 0.12346 Eigenvalues --- 0.14354 0.15196 0.15448 0.15925 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16032 0.16088 0.16174 0.16453 0.17129 Eigenvalues --- 0.17810 0.19661 0.20343 0.21961 0.22028 Eigenvalues --- 0.22809 0.22953 0.23292 0.23992 0.24041 Eigenvalues --- 0.24387 0.24697 0.24852 0.25007 0.25175 Eigenvalues --- 0.25471 0.25876 0.26354 0.26841 0.27444 Eigenvalues --- 0.28623 0.29387 0.29778 0.30848 0.32013 Eigenvalues --- 0.32551 0.32831 0.33374 0.34514 0.34517 Eigenvalues --- 0.34558 0.34683 0.34757 0.34910 0.35061 Eigenvalues --- 0.35470 0.35488 0.35534 0.35641 0.35664 Eigenvalues --- 0.35713 0.35782 0.36006 0.36082 0.36236 Eigenvalues --- 0.36306 0.40284 0.41589 0.42117 0.42736 Eigenvalues --- 0.42860 0.43503 0.44174 0.45884 0.46533 Eigenvalues --- 0.46766 0.46990 0.47398 0.47795 0.47868 Eigenvalues --- 0.48620 0.49235 0.49333 0.50215 0.51927 Eigenvalues --- 0.52467 0.53528 0.55195 0.56433 0.61188 Eigenvalues --- 0.64434 0.65370 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.09868496D-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: 0.25303 0.74697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 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3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-4.352150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761002 -1.705504 2.595686 2 9 0 -3.549869 -0.990163 1.769154 3 9 0 -6.992499 -0.954781 -1.395921 4 8 0 -0.814895 0.233629 -1.268194 5 7 0 -2.115239 2.018403 0.699927 6 7 0 1.554686 -1.054360 0.250358 7 7 0 -1.846397 2.725124 -0.422516 8 7 0 -3.654833 3.571689 0.625300 9 7 0 8.629499 0.996551 -1.668704 10 6 0 -1.513367 -0.223569 -0.136417 11 6 0 -0.879276 -1.582868 0.286739 12 6 0 -1.363365 0.816522 1.001571 13 6 0 -2.998600 -0.432826 -0.467607 14 6 0 -0.818242 -2.562390 -0.889794 15 6 0 0.488382 -1.411227 0.896973 16 6 0 -3.943183 -0.800847 0.488933 17 6 0 -3.470799 -0.251699 -1.767524 18 6 0 2.657455 -0.985957 1.075776 19 6 0 -5.286569 -0.982339 0.210819 20 6 0 -4.810213 -0.423475 -2.099753 21 6 0 -3.199296 2.529218 1.301117 22 6 0 2.415492 -1.303162 2.383780 23 6 0 -5.696053 -0.785860 -1.098661 24 6 0 3.952199 -0.574304 0.499651 25 6 0 -2.796631 3.644128 -0.421122 26 6 0 5.150541 -0.725435 1.208370 27 6 0 3.987710 -0.017343 -0.784498 28 6 0 6.355411 -0.321097 0.656556 29 6 0 5.187316 0.388485 -1.347633 30 6 0 6.376842 0.239148 -0.626073 31 6 0 7.622652 0.657788 -1.202998 32 1 0 -1.531806 -1.999889 1.058729 33 1 0 -0.308664 1.079694 1.102061 34 1 0 -1.729330 0.428573 1.951067 35 1 0 -0.158110 -2.178103 -1.668091 36 1 0 -1.813803 -2.713980 -1.313586 37 1 0 -0.436509 -3.528262 -0.550812 38 1 0 -1.009725 1.181099 -1.368013 39 1 0 -2.757246 0.025077 -2.533754 40 1 0 -5.983814 -1.264713 0.989131 41 1 0 -5.164364 -0.280454 -3.113282 42 1 0 -3.607954 2.119658 2.213467 43 1 0 3.100198 -1.310054 3.218787 44 1 0 -2.865158 4.390470 -1.199254 45 1 0 5.151545 -1.173464 2.195799 46 1 0 3.060987 0.095075 -1.334504 47 1 0 7.278849 -0.442827 1.211044 48 1 0 5.206642 0.821437 -2.341309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601440 4.266525 6.292171 0.000000 5 N 5.072883 3.500411 6.084412 2.958008 0.000000 6 N 2.560173 5.326100 8.704856 3.095130 4.807528 7 N 5.961421 4.637736 6.400905 2.826078 1.353369 8 N 7.157568 4.704244 5.976143 4.774224 2.188291 9 N 9.348762 12.810265 15.745759 9.483619 11.050067 10 C 3.851399 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111417 6.371603 2.391991 3.829814 12 C 3.662616 2.938382 6.369665 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855167 14 C 3.921331 4.123553 6.400157 2.821510 5.019270 15 C 1.745436 4.152766 7.837683 3.015299 4.310456 16 C 5.233180 1.352592 3.588132 3.734143 3.366611 17 C 6.249743 3.613817 3.610372 2.745669 3.616520 18 C 2.534641 6.245931 9.961519 4.363347 5.652083 19 C 6.540923 2.333366 2.343623 4.864353 4.393292 20 C 7.397917 4.108290 2.353728 4.133502 4.589538 21 C 5.940770 3.567633 5.813833 4.190043 1.340725 22 C 1.715843 6.005103 10.144841 5.112146 5.864782 23 C 7.495833 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620078 11.114151 5.148127 6.601215 25 C 7.097637 5.180862 6.301231 4.034392 2.089026 26 C 4.706722 8.722482 12.421286 6.529900 7.783233 27 C 4.968619 8.017644 11.037102 4.833422 6.602557 28 C 6.080643 9.990000 13.519650 7.444842 8.787892 29 C 6.287035 9.378349 12.253758 6.004734 7.757347 30 C 6.760107 10.285324 13.444605 7.220348 8.777212 31 C 8.191299 11.677956 14.705109 8.448453 10.014934 32 H 2.775944 2.365762 6.077559 3.304109 4.076248 33 H 3.336530 3.903169 7.419748 2.567140 2.075234 34 H 3.342390 2.315225 6.388814 3.352288 2.059571 35 H 4.387244 4.972915 6.948342 2.531350 5.200819 36 H 4.788429 3.935576 5.469959 3.112599 5.151751 37 H 3.828437 4.638663 7.093519 3.848328 5.928572 38 H 5.213335 4.583507 6.352665 0.972432 2.489902 39 H 6.456325 4.491545 4.493567 2.327631 3.852559 40 H 6.947508 2.570584 2.608060 5.835946 5.082161 41 H 8.350631 5.191191 2.597330 4.752527 5.396523 42 H 5.819427 3.141938 5.825376 4.845642 2.128205 43 H 2.452850 6.813748 11.103345 6.151740 6.680124 44 H 8.044346 6.183162 6.756133 4.635479 3.129851 45 H 4.440703 8.713795 12.665942 7.041134 8.076620 46 H 4.896775 7.383349 10.108340 3.878924 5.884846 47 H 6.781881 10.856896 14.516533 8.491932 9.724597 48 H 7.107958 9.841457 12.363970 6.144591 8.018216 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977105 2.255001 0.000000 9 N 7.611965 10.690432 12.759255 0.000000 10 C 3.201993 2.981200 4.423807 10.330263 0.000000 11 C 2.490947 4.471818 5.864110 10.044599 1.558469 12 C 3.546765 2.429837 3.603241 10.345053 1.548969 13 C 4.651257 3.361882 4.202526 11.777030 1.536031 14 C 3.033956 5.406779 6.925943 10.125837 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508880 4.202348 4.384154 12.882483 2.574552 17 C 5.474633 3.648178 4.514174 12.164912 2.548105 18 C 1.379164 6.025088 7.798720 6.864971 4.409808 19 C 6.841749 5.097174 4.855258 14.181169 3.864371 20 C 6.814175 4.637996 4.972138 13.521395 3.842375 21 C 6.045368 2.199915 1.323248 12.291839 3.533652 22 C 2.313953 6.501237 7.981557 7.766929 4.790913 23 C 7.380052 5.253954 5.111444 14.447262 4.328620 24 C 2.457777 6.735008 8.664409 5.389479 5.513620 25 C 6.438993 1.321936 1.355270 11.795023 4.084961 26 C 3.735793 7.970150 9.815287 4.831764 6.816743 27 C 2.840059 6.456699 8.560207 4.832805 5.542959 28 C 4.873360 8.815527 10.740565 3.509203 7.909235 29 C 4.222722 7.469193 9.602544 3.510193 6.836725 30 C 5.068972 8.593205 10.644541 2.595228 7.918918 31 C 6.470232 9.723472 11.790469 1.159907 9.240196 32 H 3.327750 4.961734 5.978092 10.939363 2.141034 33 H 2.958321 2.719632 4.199307 9.358141 2.164170 34 H 3.984503 3.304806 3.917192 10.987751 2.197616 35 H 2.806585 5.333236 7.109628 9.343474 2.828949 36 H 4.067797 5.511707 6.830688 11.088584 2.770945 37 H 3.275198 6.411636 7.883536 10.193926 3.500334 38 H 3.767308 1.994492 4.084705 9.645678 1.934833 39 H 5.244924 3.546438 4.833605 11.460805 2.712247 40 H 7.577534 5.918595 5.380270 15.024191 4.726070 41 H 7.553717 5.223277 5.576261 13.927965 4.711129 42 H 6.370325 3.227705 2.152409 12.887508 3.924278 43 H 3.356420 7.349187 8.728575 7.731827 5.807136 44 H 7.161185 2.101088 2.150113 11.994424 4.924055 45 H 4.091005 8.427678 10.125969 5.633784 7.124787 46 H 2.470209 5.641923 7.812164 5.650901 4.739373 47 H 5.836346 9.796660 11.662111 3.491277 8.897572 48 H 4.855114 7.553221 9.741170 3.492708 7.149273 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087741 1.393788 3.843069 4.491974 17 C 3.564827 3.640090 1.394835 3.625708 4.911126 18 C 3.672513 4.406975 5.888882 4.292910 2.217589 19 C 4.448666 4.387792 2.448884 4.865578 5.831364 20 C 4.742551 4.799642 2.438428 4.687727 6.166938 21 C 4.829152 2.528576 3.455773 6.032743 5.411969 22 C 3.915522 4.547892 6.180637 4.770637 2.436396 23 C 5.075026 5.074523 2.792690 5.195452 6.528466 24 C 4.940211 5.517386 7.019202 5.351649 3.585573 25 C 5.612379 3.474717 4.082218 6.531045 6.171329 26 C 6.159813 6.697117 8.324843 6.588101 4.722606 27 C 5.223598 5.702577 7.005824 5.439259 4.124992 28 C 7.353199 7.809784 9.421982 7.673064 5.972288 29 C 6.584903 6.972331 8.273948 6.707013 5.509737 30 C 7.536857 7.930535 9.400827 7.725762 6.302171 31 C 8.917547 9.253855 10.702393 9.039709 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182337 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068261 35 H 2.166967 4.188975 3.543379 1.090504 2.754197 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778766 3.754283 39 H 3.750658 3.881728 2.129998 3.627303 4.936290 40 H 5.162449 5.067567 3.424270 5.647783 6.474510 41 H 5.623024 5.708149 3.422477 5.388869 7.022416 42 H 4.986648 2.864443 3.751619 6.271706 5.565993 43 H 4.950510 5.418650 7.180137 5.814031 3.496089 44 H 6.467818 4.457815 4.880297 7.254509 7.021402 45 H 6.339001 6.915944 8.606227 6.862096 4.846501 46 H 4.579257 5.054960 6.144003 4.723167 3.723806 47 H 8.289092 8.736001 10.413641 8.629540 6.866359 48 H 7.051647 7.371558 8.509402 7.060907 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795512 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507470 4.150153 6.834381 4.228060 4.783238 22 C 6.653985 7.279238 1.367493 8.009146 8.549077 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898639 7.768207 1.475717 9.252283 9.141089 25 C 4.679806 4.176693 7.309271 5.291818 4.839185 26 C 9.122450 9.132791 2.510166 10.487820 10.500070 27 C 8.070600 7.526661 2.483629 9.377320 8.904959 28 C 10.311126 10.121037 3.780565 11.669260 11.501256 29 C 9.389010 8.691898 3.763270 10.677556 10.058606 30 C 10.432054 9.925717 4.269779 11.757022 11.303141 31 C 11.779592 11.144976 5.705076 13.089571 12.511971 32 H 2.752655 3.847541 4.310250 3.981533 4.817576 33 H 4.137885 4.472832 3.614619 5.461303 5.724952 34 H 2.924117 4.162139 4.691578 4.203937 5.160132 35 H 4.569066 3.833383 4.108215 5.591176 4.990702 36 H 3.382811 3.002420 5.356049 4.169232 3.852654 37 H 4.562524 4.628517 4.322235 5.530360 5.582849 38 H 3.997692 2.875657 4.910850 5.046244 4.189727 39 H 3.350407 1.082991 6.585582 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408188 4.635778 7.084810 4.055951 5.149449 43 H 7.571038 8.316334 2.212138 8.915892 9.573269 44 H 5.564341 4.715873 8.036230 6.059589 5.269555 45 H 9.261011 9.534275 2.740456 10.626895 10.874322 46 H 7.292873 6.555301 2.672250 8.557484 7.925294 47 H 11.250939 11.156313 4.655166 12.616705 12.534240 48 H 9.713979 8.762353 4.630497 10.948719 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883686 0.000000 23 C 4.794004 8.842633 0.000000 24 C 7.836969 2.538236 9.782030 0.000000 25 C 2.090758 7.714232 5.337650 8.011847 0.000000 26 C 8.962207 3.032466 11.089393 1.400410 9.214438 27 C 7.904924 3.763401 9.719290 1.400180 7.717882 28 C 9.991606 4.412564 12.187477 2.421604 10.032162 29 C 9.051733 4.946526 10.949374 2.421763 8.671854 30 C 10.032990 5.208668 12.125542 2.794253 9.787160 31 C 11.264431 6.620032 13.397123 4.229573 10.866969 32 H 4.832400 4.221652 4.844497 5.693783 5.970316 33 H 3.239830 3.839509 6.111255 4.610159 3.884120 34 H 2.644985 4.512836 5.148843 5.949129 4.135964 35 H 6.342230 4.879202 5.738589 4.915884 6.512687 36 H 6.020580 5.792051 4.340012 6.411927 6.495227 37 H 6.910549 4.657983 5.956820 5.393523 7.551832 38 H 3.706198 5.655052 5.089514 5.584827 3.186871 39 H 4.601344 7.259723 3.369524 7.387655 4.190739 40 H 4.716438 8.514391 2.161245 9.971991 6.020272 41 H 5.589514 9.419014 2.144021 9.810777 5.315659 42 H 1.080335 6.930122 4.875694 8.206735 3.150129 43 H 7.622407 1.079864 9.812705 2.942946 8.518535 44 H 3.134926 8.552242 5.900719 8.603001 1.080376 45 H 9.178609 2.745569 11.343461 2.162023 9.655619 46 H 7.215448 4.024595 8.804397 2.146265 6.909539 47 H 10.891864 5.076192 13.183342 3.404404 10.994656 48 H 9.318990 5.884803 11.090371 3.404816 8.700982 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804438 6.147604 8.073926 7.526055 8.390384 33 H 5.750888 4.818862 6.824265 6.056779 6.956217 34 H 7.015408 6.353479 8.221971 7.663094 8.508087 35 H 6.210157 4.757883 7.160895 5.938321 7.045175 36 H 7.669201 6.419450 8.737471 7.657814 8.733859 37 H 6.493511 5.652864 7.607485 6.899510 7.785935 38 H 6.944170 5.172148 7.784645 6.247557 7.483255 39 H 8.780652 6.968223 9.661182 8.040835 9.333629 40 H 11.149562 10.204557 12.379721 11.532028 12.556125 41 H 11.192495 9.447377 12.120996 10.522465 11.817598 42 H 9.263693 8.440893 10.375447 9.645474 10.549665 43 H 2.930437 4.299426 4.259046 5.300310 5.283877 44 H 9.809208 8.158594 10.519591 8.993344 10.147737 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270252 3.313878 0.000000 34 H 9.872194 2.594746 1.778499 0.000000 35 H 8.294507 3.058488 4.278978 4.728826 0.000000 36 H 10.021363 2.493457 4.742653 4.532188 1.775994 37 H 9.104858 2.475120 4.897101 4.856678 1.774472 38 H 8.649798 4.034890 2.569638 3.478566 3.478438 39 H 10.483965 4.302107 4.508539 4.618770 3.515520 40 H 13.915364 4.512838 6.141362 4.679014 6.467916 41 H 12.962918 5.792893 6.572438 6.160341 5.545469 42 H 11.829446 4.755468 3.633464 2.541230 6.740821 43 H 6.623984 5.157245 4.670307 5.287181 5.937311 44 H 11.132254 6.907460 4.774196 5.187606 7.119977 45 H 4.583850 6.829574 6.007235 7.069148 6.643146 46 H 4.598122 5.586607 4.273275 5.818361 3.954896 47 H 2.675287 8.948479 7.739529 9.080433 8.161432 48 H 2.675749 8.057718 6.507081 8.166183 6.183124 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813987 0.000000 39 H 3.143458 4.684453 2.397743 0.000000 40 H 4.979144 6.186086 6.023263 4.948233 0.000000 41 H 4.515220 6.282286 4.737418 2.494678 4.297680 42 H 6.246850 7.042606 4.523128 5.258049 4.312503 43 H 6.830872 5.624822 6.643496 8.317689 9.353753 44 H 7.182731 8.308136 3.710953 4.566092 6.818808 45 H 7.950160 6.656974 7.497065 9.292694 11.200920 46 H 5.626259 5.096589 4.213225 5.940954 9.436987 47 H 9.706091 8.494162 8.831145 10.722204 13.289957 48 H 7.927296 7.346490 6.302371 8.005919 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462225 7.600848 0.000000 44 H 5.546836 4.165933 9.359515 0.000000 45 H 11.636228 9.358087 2.296341 10.332051 0.000000 46 H 8.423863 7.820601 4.765331 7.320376 4.294493 47 H 13.174206 11.229143 4.716379 11.492223 2.455401 48 H 10.457909 10.006421 6.316251 8.899227 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627584 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686648488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265368048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1627 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 2.15D-15 for 1605 720. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000474 -0.000003145 -0.000002064 2 9 0.000000333 -0.000002075 -0.000000396 3 9 -0.000000283 0.000001772 0.000000312 4 8 -0.000000240 0.000001497 0.000000509 5 7 0.000000275 -0.000000822 0.000002991 6 7 0.000000147 -0.000000351 -0.000001471 7 7 -0.000000075 0.000000648 0.000003678 8 7 0.000000232 -0.000000702 0.000005048 9 7 -0.000000251 0.000001820 -0.000000382 10 6 -0.000000002 0.000000193 0.000000110 11 6 0.000000059 -0.000000394 -0.000001618 12 6 0.000000204 -0.000001257 0.000001333 13 6 -0.000000050 0.000000581 0.000000196 14 6 -0.000000219 0.000001064 -0.000002782 15 6 0.000000048 -0.000001133 -0.000001629 16 6 0.000000086 -0.000000550 -0.000000028 17 6 -0.000000400 0.000002147 0.000000378 18 6 0.000000272 -0.000001354 -0.000001529 19 6 -0.000000037 -0.000000182 -0.000000093 20 6 -0.000000390 0.000002567 0.000000542 21 6 0.000000154 -0.000001515 0.000003758 22 6 0.000000439 -0.000002895 -0.000002008 23 6 -0.000000193 0.000001387 0.000000275 24 6 0.000000043 -0.000000710 -0.000001348 25 6 0.000000032 0.000000464 0.000004969 26 6 0.000000164 -0.000001578 -0.000001777 27 6 -0.000000130 0.000000819 -0.000000605 28 6 0.000000160 -0.000000938 -0.000001543 29 6 -0.000000261 0.000001512 -0.000000420 30 6 -0.000000067 0.000000602 -0.000000828 31 6 -0.000000297 0.000001242 -0.000000529 32 1 0.000000169 -0.000001280 -0.000001978 33 1 0.000000260 -0.000001340 0.000001451 34 1 0.000000382 -0.000002336 0.000000974 35 1 -0.000000354 0.000001968 -0.000002471 36 1 -0.000000309 0.000001575 -0.000002793 37 1 -0.000000165 0.000000634 -0.000004023 38 1 -0.000000231 0.000001619 0.000001733 39 1 -0.000000464 0.000003058 0.000000684 40 1 0.000000182 -0.000001098 -0.000000246 41 1 -0.000000590 0.000003784 0.000000777 42 1 0.000000480 -0.000002630 0.000003363 43 1 0.000000592 -0.000003939 -0.000002063 44 1 -0.000000144 0.000001454 0.000005923 45 1 0.000000415 -0.000002789 -0.000002292 46 1 -0.000000246 0.000001545 -0.000000360 47 1 0.000000228 -0.000001646 -0.000001833 48 1 -0.000000432 0.000002703 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 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= 3.27D-11 DEPred=-4.35D-11 R=-7.52D-01 Trust test=-7.52D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00309 0.00351 0.00445 0.00614 Eigenvalues --- 0.00821 0.01010 0.01161 0.01486 0.01542 Eigenvalues --- 0.01721 0.01865 0.01952 0.02089 0.02103 Eigenvalues --- 0.02150 0.02166 0.02178 0.02195 0.02206 Eigenvalues --- 0.02211 0.02216 0.02224 0.02250 0.02263 Eigenvalues --- 0.02274 0.02285 0.02303 0.02334 0.02476 Eigenvalues --- 0.02517 0.02750 0.03008 0.03854 0.03917 Eigenvalues --- 0.04961 0.05213 0.05327 0.05551 0.05616 Eigenvalues --- 0.05691 0.05996 0.06483 0.06562 0.06854 Eigenvalues --- 0.07795 0.08229 0.08349 0.09325 0.12297 Eigenvalues --- 0.14518 0.14736 0.15316 0.15925 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16034 0.16089 0.16174 0.16361 0.17120 Eigenvalues --- 0.17636 0.19457 0.20656 0.21955 0.22195 Eigenvalues --- 0.22783 0.23179 0.23337 0.23923 0.24034 Eigenvalues --- 0.24375 0.24713 0.24851 0.25016 0.25202 Eigenvalues --- 0.25498 0.25889 0.26290 0.26826 0.27622 Eigenvalues --- 0.28630 0.29427 0.29881 0.30557 0.32009 Eigenvalues --- 0.32588 0.32684 0.33221 0.34504 0.34528 Eigenvalues --- 0.34547 0.34664 0.34703 0.34901 0.35110 Eigenvalues --- 0.35478 0.35490 0.35537 0.35647 0.35672 Eigenvalues --- 0.35690 0.35747 0.36000 0.36062 0.36176 Eigenvalues --- 0.36349 0.40451 0.41409 0.42132 0.42701 Eigenvalues --- 0.42902 0.43499 0.44466 0.45915 0.46373 Eigenvalues --- 0.46556 0.46818 0.47444 0.47785 0.47838 Eigenvalues --- 0.48077 0.49279 0.49615 0.50340 0.51868 Eigenvalues --- 0.52466 0.53530 0.54857 0.56460 0.61229 Eigenvalues --- 0.63908 0.65149 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.49861573D-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: 0.68315 0.31685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.386159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705496 2.595691 2 9 0 -3.549870 -0.990168 1.769154 3 9 0 -6.992496 -0.954785 -1.395927 4 8 0 -0.814893 0.233631 -1.268189 5 7 0 -2.115242 2.018405 0.699928 6 7 0 1.554687 -1.054358 0.250360 7 7 0 -1.846392 2.725129 -0.422511 8 7 0 -3.654844 3.571682 0.625286 9 7 0 8.629500 0.996544 -1.668711 10 6 0 -1.513367 -0.223567 -0.136413 11 6 0 -0.879276 -1.582865 0.286744 12 6 0 -1.363369 0.816524 1.001575 13 6 0 -2.998599 -0.432826 -0.467605 14 6 0 -0.818242 -2.562390 -0.889787 15 6 0 0.488383 -1.411223 0.896977 16 6 0 -3.943183 -0.800851 0.488932 17 6 0 -3.470796 -0.251696 -1.767523 18 6 0 2.657456 -0.985954 1.075778 19 6 0 -5.286568 -0.982344 0.210816 20 6 0 -4.810210 -0.423474 -2.099754 21 6 0 -3.199309 2.529213 1.301106 22 6 0 2.415494 -1.303156 2.383782 23 6 0 -5.696051 -0.785863 -1.098664 24 6 0 3.952200 -0.574304 0.499650 25 6 0 -2.796631 3.644128 -0.421126 26 6 0 5.150544 -0.725449 1.208363 27 6 0 3.987709 -0.017331 -0.784493 28 6 0 6.355415 -0.321112 0.656547 29 6 0 5.187315 0.388496 -1.347630 30 6 0 6.376843 0.239145 -0.626076 31 6 0 7.622653 0.657783 -1.203004 32 1 0 -1.531804 -1.999885 1.058736 33 1 0 -0.308668 1.079698 1.102068 34 1 0 -1.729336 0.428576 1.951070 35 1 0 -0.158111 -2.178103 -1.668086 36 1 0 -1.813803 -2.713980 -1.313577 37 1 0 -0.436508 -3.528260 -0.550803 38 1 0 -1.009720 1.181102 -1.368007 39 1 0 -2.757243 0.025083 -2.533751 40 1 0 -5.983814 -1.264721 0.989126 41 1 0 -5.164360 -0.280451 -3.113283 42 1 0 -3.607975 2.119649 2.213451 43 1 0 3.100202 -1.310045 3.218788 44 1 0 -2.865153 4.390471 -1.199257 45 1 0 5.151550 -1.173488 2.195788 46 1 0 3.060984 0.095098 -1.334494 47 1 0 7.278854 -0.442854 1.211030 48 1 0 5.206639 0.821457 -2.341302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601438 4.266524 6.292171 0.000000 5 N 5.072884 3.500416 6.084412 2.958007 0.000000 6 N 2.560173 5.326102 8.704856 3.095128 4.807531 7 N 5.961417 4.637744 6.400914 2.826080 1.353370 8 N 7.157571 4.704246 5.976130 4.774218 2.188291 9 N 9.348762 12.810269 15.745756 9.483618 11.050073 10 C 3.851399 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111415 6.371603 2.391991 3.829814 12 C 3.662616 2.938384 6.369664 2.406744 1.449420 13 C 5.013790 2.370152 4.133453 2.419435 2.855168 14 C 3.921331 4.123546 6.400154 2.821512 5.019270 15 C 1.745436 4.152766 7.837684 3.015297 4.310457 16 C 5.233183 1.352592 3.588132 3.734143 3.366614 17 C 6.249745 3.613817 3.610372 2.745669 3.616517 18 C 2.534641 6.245934 9.961520 4.363345 5.652087 19 C 6.540926 2.333366 2.343623 4.864353 4.393294 20 C 7.397919 4.108289 2.353728 4.133502 4.589536 21 C 5.940774 3.567633 5.813819 4.190037 1.340725 22 C 1.715843 6.005107 10.144843 5.112143 5.864785 23 C 7.495836 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620082 11.114151 5.148125 6.601220 25 C 7.097636 5.180868 6.301232 4.034389 2.089026 26 C 4.706722 8.722487 12.421286 6.529900 7.783244 27 C 4.968618 8.017645 11.037100 4.833419 6.602555 28 C 6.080643 9.990005 13.519649 7.444842 8.787903 29 C 6.287034 9.378351 12.253756 6.004731 7.757347 30 C 6.760106 10.285328 13.444603 7.220347 8.777218 31 C 8.191299 11.677959 14.705107 8.448452 10.014940 32 H 2.775944 2.365758 6.077562 3.304109 4.076248 33 H 3.336527 3.903170 7.419747 2.567141 2.075234 34 H 3.342394 2.315226 6.388813 3.352288 2.059572 35 H 4.387245 4.972910 6.948337 2.531351 5.200819 36 H 4.788429 3.935567 5.469955 3.112602 5.151751 37 H 3.828437 4.638657 7.093517 3.848329 5.928572 38 H 5.213330 4.583509 6.352669 0.972432 2.489901 39 H 6.456326 4.491545 4.493567 2.327630 3.852554 40 H 6.947511 2.570584 2.608060 5.835946 5.082165 41 H 8.350634 5.191191 2.597330 4.752527 5.396520 42 H 5.819435 3.141933 5.825353 4.845636 2.128205 43 H 2.452850 6.813753 11.103349 6.151737 6.680126 44 H 8.044344 6.183169 6.756138 4.635476 3.129852 45 H 4.440703 8.713802 12.665943 7.041134 8.076636 46 H 4.896774 7.383348 10.108337 3.878919 5.884836 47 H 6.781881 10.856903 14.516533 8.491932 9.724611 48 H 7.107957 9.841458 12.363966 6.144588 8.018211 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977108 2.255001 0.000000 9 N 7.611965 10.690431 12.759266 0.000000 10 C 3.201994 2.981202 4.423802 10.330264 0.000000 11 C 2.490947 4.471820 5.864107 10.044599 1.558469 12 C 3.546770 2.429836 3.603241 10.345060 1.548969 13 C 4.651257 3.361889 4.202518 11.777030 1.536031 14 C 3.033956 5.406782 6.925936 10.125836 2.553598 15 C 1.297101 4.929669 6.486100 8.868928 2.546650 16 C 5.508880 4.202356 4.384150 12.882485 2.574552 17 C 5.474633 3.648183 4.514159 12.164910 2.548105 18 C 1.379164 6.025086 7.798726 6.864970 4.409808 19 C 6.841749 5.097184 4.855251 14.181170 3.864371 20 C 6.814174 4.638002 4.972121 13.521392 3.842375 21 C 6.045372 2.199915 1.323249 12.291851 3.533647 22 C 2.313953 6.501233 7.981564 7.766929 4.790913 23 C 7.380051 5.253963 5.111431 14.447260 4.328620 24 C 2.457777 6.735006 8.664416 5.389479 5.513621 25 C 6.438993 1.321936 1.355270 11.795026 4.084959 26 C 3.735792 7.970154 9.815303 4.831764 6.816746 27 C 2.840061 6.456690 8.560205 4.832805 5.542958 28 C 4.873359 8.815531 10.740582 3.509202 7.909237 29 C 4.222723 7.469185 9.602544 3.510192 6.836725 30 C 5.068972 8.593203 10.644550 2.595227 7.918919 31 C 6.470232 9.723471 11.790478 1.159907 9.240197 32 H 3.327750 4.961736 5.978088 10.939363 2.141034 33 H 2.958326 2.719629 4.199310 9.358150 2.164170 34 H 3.984509 3.304806 3.917193 10.987760 2.197616 35 H 2.806584 5.333238 7.109622 9.343473 2.828949 36 H 4.067797 5.511712 6.830679 11.088583 2.770945 37 H 3.275197 6.411639 7.883530 10.193923 3.500334 38 H 3.767304 1.994493 4.084700 9.645675 1.934833 39 H 5.244922 3.546440 4.833588 11.460801 2.712247 40 H 7.577534 5.918605 5.380267 15.024192 4.726070 41 H 7.553716 5.223282 5.576241 13.927960 4.711129 42 H 6.370332 3.227705 2.152409 12.887526 3.924271 43 H 3.356420 7.349182 8.728583 7.731826 5.807136 44 H 7.161183 2.101089 2.150113 11.994422 4.924054 45 H 4.091003 8.427686 10.125991 5.633784 7.124790 46 H 2.470212 5.641907 7.812152 5.650900 4.739371 47 H 5.836344 9.796667 11.662134 3.491277 8.897575 48 H 4.855116 7.553209 9.741163 3.492708 7.149272 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898756 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843064 4.491975 17 C 3.564829 3.640089 1.394835 3.625709 4.911127 18 C 3.672513 4.406980 5.888883 4.292910 2.217589 19 C 4.448665 4.387792 2.448884 4.865574 5.831365 20 C 4.742552 4.799640 2.438428 4.687727 6.166938 21 C 4.829148 2.528576 3.455763 6.032736 5.411971 22 C 3.915522 4.547895 6.180638 4.770637 2.436396 23 C 5.075026 5.074523 2.792690 5.195449 6.528467 24 C 4.940211 5.517391 7.019203 5.351648 3.585573 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159811 6.697127 8.324844 6.588095 4.722605 27 C 5.223599 5.702578 7.005823 5.439263 4.124993 28 C 7.353198 7.809794 9.421984 7.673059 5.972287 29 C 6.584904 6.972333 8.273947 6.707016 5.509738 30 C 7.536857 7.930542 9.400828 7.725761 6.302171 31 C 8.917547 9.253861 10.702393 9.039708 7.719359 32 H 1.093467 2.822021 2.633796 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182338 2.623364 34 H 2.745628 1.089025 2.864093 4.224504 3.068265 35 H 2.166967 4.188977 3.543376 1.090504 2.754198 36 H 2.171127 4.245855 2.706118 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778768 3.754280 39 H 3.750660 3.881726 2.129998 3.627307 4.936290 40 H 5.162448 5.067568 3.424270 5.647777 6.474510 41 H 5.623026 5.708147 3.422477 5.388870 7.022416 42 H 4.986643 2.864443 3.751604 6.271697 5.565996 43 H 4.950510 5.418653 7.180138 5.814031 3.496090 44 H 6.467817 4.457815 4.880299 7.254508 7.021400 45 H 6.338998 6.915958 8.606229 6.862087 4.846500 46 H 4.579260 5.054955 6.144001 4.723177 3.723808 47 H 8.289090 8.736014 10.413643 8.629533 6.866358 48 H 7.051649 7.371557 8.509400 7.060914 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795511 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507463 4.150138 6.834389 4.228051 4.783222 22 C 6.653988 7.279239 1.367493 8.009149 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898640 7.768206 1.475717 9.252284 9.141087 25 C 4.679810 4.176689 7.309271 5.291823 4.839182 26 C 9.122453 9.132790 2.510165 10.487822 10.500069 27 C 8.070599 7.526658 2.483629 9.377319 8.904956 28 C 10.311129 10.121036 3.780564 11.669262 11.501254 29 C 9.389010 8.691895 3.763270 10.677556 10.058603 30 C 10.432055 9.925715 4.269778 11.757023 11.303138 31 C 11.779593 11.144974 5.705076 13.089572 12.511968 32 H 2.752655 3.847544 4.310250 3.981534 4.817580 33 H 4.137886 4.472831 3.614624 5.461304 5.724951 34 H 2.924116 4.162137 4.691586 4.203936 5.160130 35 H 4.569061 3.833381 4.108214 5.591170 4.990699 36 H 3.382804 3.002422 5.356048 4.169225 3.852654 37 H 4.562520 4.628519 4.322233 5.530356 5.582850 38 H 3.997695 2.875660 4.910845 5.046248 4.189730 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646200 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408174 4.635758 7.084822 4.055933 5.149426 43 H 7.571042 8.316334 2.212138 8.915896 9.573271 44 H 5.564347 4.715872 8.036227 6.059596 5.269555 45 H 9.261015 9.534275 2.740455 10.626899 10.874321 46 H 7.292871 6.555298 2.672250 8.557482 7.925290 47 H 11.250943 11.156312 4.655166 12.616708 12.534239 48 H 9.713977 8.762349 4.630497 10.948717 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.793990 8.842635 0.000000 24 C 7.836979 2.538236 9.782030 0.000000 25 C 2.090758 7.714232 5.337651 8.011848 0.000000 26 C 8.962225 3.032467 11.089394 1.400410 9.214447 27 C 7.904925 3.763399 9.719288 1.400180 7.717874 28 C 9.991625 4.412565 12.187477 2.421604 10.032171 29 C 9.051737 4.946525 10.949372 2.421763 8.671847 30 C 10.033002 5.208667 12.125541 2.794253 9.787162 31 C 11.264443 6.620031 13.397121 4.229573 10.866971 32 H 4.832395 4.221652 4.844500 5.693783 5.970315 33 H 3.239833 3.839511 6.111255 4.610166 3.884119 34 H 2.644986 4.512843 5.148841 5.949138 4.135965 35 H 6.342224 4.879202 5.738584 4.915883 6.512685 36 H 6.020571 5.792050 4.340008 6.411926 6.495226 37 H 6.910544 4.657982 5.956818 5.393521 7.551831 38 H 3.706193 5.655047 5.089518 5.584823 3.186868 39 H 4.601328 7.259722 3.369524 7.387653 4.190731 40 H 4.716432 8.514395 2.161245 9.971993 6.020278 41 H 5.589496 9.419015 2.144021 9.810775 5.315653 42 H 1.080335 6.930136 4.875672 8.206750 3.150129 43 H 7.622417 1.079864 9.812707 2.942945 8.518535 44 H 3.134926 8.552239 5.900724 8.602998 1.080376 45 H 9.178633 2.745571 11.343462 2.162023 9.655633 46 H 7.215440 4.024593 8.804395 2.146265 6.909523 47 H 10.891887 5.076193 13.183342 3.404404 10.994670 48 H 9.318988 5.884801 11.090368 3.404816 8.700970 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804437 6.147605 8.073925 7.526057 8.390384 33 H 5.750900 4.818863 6.824277 6.056782 6.956225 34 H 7.015422 6.353483 8.221984 7.663099 8.508096 35 H 6.210152 4.757888 7.160891 5.938325 7.045175 36 H 7.669196 6.419454 8.737467 7.657818 8.733858 37 H 6.493502 5.652870 7.607477 6.899514 7.785933 38 H 6.944168 5.172140 7.784644 6.247550 7.483252 39 H 8.780650 6.968220 9.661180 8.040831 9.333626 40 H 11.149566 10.204557 12.379724 11.532028 12.556127 41 H 11.192493 9.447373 12.120993 10.522461 11.817594 42 H 9.263717 8.440899 10.375471 9.645481 10.549682 43 H 2.930438 4.299423 4.259047 5.300307 5.283876 44 H 9.809214 8.158582 10.519596 8.993334 10.147735 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270261 3.313875 0.000000 34 H 9.872204 2.594745 1.778499 0.000000 35 H 8.294506 3.058488 4.278982 4.728827 0.000000 36 H 10.021362 2.493457 4.742654 4.532186 1.775994 37 H 9.104855 2.475120 4.897101 4.856678 1.774472 38 H 8.649795 4.034890 2.569636 3.478565 3.478440 39 H 10.483961 4.302111 4.508538 4.618768 3.515521 40 H 13.915365 4.512837 6.141362 4.679014 6.467909 41 H 12.962914 5.792898 6.572437 6.160339 5.545467 42 H 11.829464 4.755462 3.633469 2.541231 6.740813 43 H 6.623983 5.157246 4.670307 5.287187 5.937311 44 H 11.132252 6.907461 4.774195 5.187606 7.119975 45 H 4.583850 6.829572 6.007250 7.069165 6.643137 46 H 4.598122 5.586610 4.273269 5.818359 3.954908 47 H 2.675286 8.948477 7.739544 9.080448 8.161425 48 H 2.675749 8.057720 6.507081 8.166184 6.183132 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813989 0.000000 39 H 3.143464 4.684457 2.397744 0.000000 40 H 4.979135 6.186080 6.023266 4.948233 0.000000 41 H 4.515223 6.282289 4.737421 2.494678 4.297680 42 H 6.246836 7.042598 4.523123 5.258030 4.312487 43 H 6.830872 5.624821 6.643490 8.317688 9.353758 44 H 7.182732 8.308135 3.710951 4.566085 6.818817 45 H 7.950151 6.656960 7.497065 9.292692 11.200924 46 H 5.626269 5.096602 4.213212 5.940950 9.436985 47 H 9.706084 8.494151 8.831146 10.722202 13.289961 48 H 7.927303 7.346498 6.302362 8.005915 11.860444 41 42 43 44 45 41 H 0.000000 42 H 6.046232 0.000000 43 H 10.462226 7.600864 0.000000 44 H 5.546833 4.165933 9.359512 0.000000 45 H 11.636226 9.358117 2.296347 10.332062 0.000000 46 H 8.423859 7.820597 4.765328 7.320356 4.294493 47 H 13.174203 11.229173 4.716381 11.492232 2.455401 48 H 10.457905 10.006423 6.316247 8.899211 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687034955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265754321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000461 -0.000003168 -0.000002072 2 9 0.000000328 -0.000002072 -0.000000373 3 9 -0.000000276 0.000001771 0.000000314 4 8 -0.000000207 0.000001493 0.000000570 5 7 0.000000137 -0.000000853 0.000002897 6 7 0.000000011 -0.000000347 -0.000001416 7 7 -0.000000087 0.000000382 0.000003583 8 7 0.000000310 -0.000000683 0.000005140 9 7 -0.000000406 0.000001780 -0.000000298 10 6 -0.000000022 0.000000156 0.000000138 11 6 0.000000027 -0.000000347 -0.000001625 12 6 0.000000233 -0.000001231 0.000001331 13 6 -0.000000092 0.000000603 0.000000162 14 6 -0.000000210 0.000001053 -0.000002805 15 6 0.000000212 -0.000001092 -0.000001695 16 6 0.000000080 -0.000000532 -0.000000085 17 6 -0.000000334 0.000002142 0.000000473 18 6 0.000000164 -0.000001359 -0.000001624 19 6 0.000000018 -0.000000167 -0.000000059 20 6 -0.000000411 0.000002557 0.000000530 21 6 0.000000314 -0.000001430 0.000003781 22 6 0.000000450 -0.000002937 -0.000001901 23 6 -0.000000212 0.000001402 0.000000265 24 6 0.000000110 -0.000000701 -0.000001338 25 6 -0.000000060 0.000000537 0.000005061 26 6 0.000000206 -0.000001554 -0.000001755 27 6 -0.000000167 0.000000805 -0.000000672 28 6 0.000000072 -0.000000969 -0.000001346 29 6 -0.000000372 0.000001461 -0.000000481 30 6 -0.000000218 0.000000575 -0.000000784 31 6 0.000000143 0.000001376 -0.000000744 32 1 0.000000169 -0.000001270 -0.000001982 33 1 0.000000248 -0.000001337 0.000001463 34 1 0.000000382 -0.000002327 0.000000952 35 1 -0.000000354 0.000001969 -0.000002464 36 1 -0.000000295 0.000001573 -0.000002790 37 1 -0.000000163 0.000000638 -0.000004031 38 1 -0.000000255 0.000001631 0.000001716 39 1 -0.000000484 0.000003029 0.000000658 40 1 0.000000174 -0.000001089 -0.000000253 41 1 -0.000000594 0.000003779 0.000000764 42 1 0.000000490 -0.000002583 0.000003348 43 1 0.000000603 -0.000003938 -0.000002052 44 1 -0.000000148 0.000001442 0.000005904 45 1 0.000000408 -0.000002724 -0.000002278 46 1 -0.000000236 0.000001475 -0.000000378 47 1 0.000000259 -0.000001577 -0.000001804 48 1 -0.000000409 0.000002660 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000071 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= -2.59D-11 DEPred=-8.39D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00300 0.00359 0.00517 0.00633 Eigenvalues --- 0.00833 0.00981 0.01213 0.01482 0.01551 Eigenvalues --- 0.01738 0.01875 0.01955 0.02088 0.02103 Eigenvalues --- 0.02151 0.02166 0.02182 0.02197 0.02206 Eigenvalues --- 0.02211 0.02215 0.02226 0.02250 0.02264 Eigenvalues --- 0.02275 0.02285 0.02305 0.02339 0.02487 Eigenvalues --- 0.02525 0.02755 0.03055 0.03788 0.03930 Eigenvalues --- 0.04974 0.05198 0.05282 0.05541 0.05617 Eigenvalues --- 0.05690 0.05980 0.06488 0.06537 0.06901 Eigenvalues --- 0.07793 0.08271 0.08421 0.09309 0.12274 Eigenvalues --- 0.14368 0.15154 0.15344 0.15908 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16029 0.16091 0.16171 0.16391 0.17144 Eigenvalues --- 0.17905 0.19504 0.20779 0.21963 0.22051 Eigenvalues --- 0.22776 0.23003 0.23252 0.24007 0.24112 Eigenvalues --- 0.24384 0.24714 0.24855 0.25025 0.25224 Eigenvalues --- 0.25416 0.25883 0.26315 0.26890 0.27490 Eigenvalues --- 0.28660 0.29377 0.29815 0.30704 0.32072 Eigenvalues --- 0.32529 0.32662 0.33313 0.34515 0.34532 Eigenvalues --- 0.34560 0.34700 0.34723 0.34906 0.35054 Eigenvalues --- 0.35474 0.35488 0.35538 0.35641 0.35652 Eigenvalues --- 0.35704 0.35739 0.36013 0.36071 0.36233 Eigenvalues --- 0.36287 0.40503 0.41523 0.42127 0.42745 Eigenvalues --- 0.42954 0.43525 0.44239 0.45925 0.46389 Eigenvalues --- 0.46650 0.46790 0.47461 0.47795 0.47831 Eigenvalues --- 0.48157 0.49192 0.49317 0.50268 0.51964 Eigenvalues --- 0.52434 0.53529 0.54951 0.56431 0.61260 Eigenvalues --- 0.64253 0.65334 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.05164098D-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: 0.50967 0.49033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 0.00000 2.25094 A60 2.06835 0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 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0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00001 0.00001 -0.91781 D31 1.25299 0.00000 0.00000 0.00001 0.00001 1.25300 D32 -2.98441 -0.00000 0.00000 0.00001 0.00001 -2.98441 D33 -2.98850 0.00000 0.00000 0.00001 0.00001 -2.98849 D34 -0.81770 0.00000 0.00000 0.00001 0.00001 -0.81769 D35 1.22808 0.00000 0.00000 0.00001 0.00001 1.22809 D36 1.17814 0.00000 0.00000 0.00001 0.00001 1.17814 D37 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D38 -0.88847 -0.00000 0.00000 0.00001 0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95948 D42 -2.99692 -0.00000 0.00000 0.00000 0.00000 -2.99692 D43 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0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93034 -0.00000 0.00000 0.00001 0.00001 1.93035 D64 -1.22094 0.00000 0.00000 0.00001 0.00001 -1.22094 D65 -2.17153 -0.00000 0.00000 0.00001 0.00001 -2.17153 D66 0.96037 0.00000 0.00000 0.00001 0.00001 0.96038 D67 -0.10450 -0.00000 0.00000 0.00001 0.00001 -0.10449 D68 3.02741 0.00000 0.00000 0.00001 0.00001 3.02741 D69 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 -0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 -0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92715 -0.00000 -0.00001 0.00001 -0.00000 -2.92715 D90 0.21611 -0.00000 -0.00001 0.00001 -0.00000 0.21611 D91 0.22930 -0.00000 -0.00001 0.00001 0.00000 0.22930 D92 -2.91063 -0.00000 -0.00001 0.00001 0.00000 -2.91063 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 -0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11877 -0.00000 -0.00000 0.00000 0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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=-1.795738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705514 2.595682 2 9 0 -3.549866 -0.990144 1.769160 3 9 0 -6.992503 -0.954780 -1.395908 4 8 0 -0.814897 0.233620 -1.268204 5 7 0 -2.115230 2.018403 0.699917 6 7 0 1.554684 -1.054362 0.250357 7 7 0 -1.846399 2.725118 -0.422532 8 7 0 -3.654820 3.571694 0.625301 9 7 0 8.629496 0.996570 -1.668689 10 6 0 -1.513366 -0.223572 -0.136423 11 6 0 -0.879278 -1.582871 0.286735 12 6 0 -1.363357 0.816522 1.001561 13 6 0 -2.998600 -0.432827 -0.467607 14 6 0 -0.818245 -2.562396 -0.889796 15 6 0 0.488380 -1.411232 0.896970 16 6 0 -3.943183 -0.800838 0.488938 17 6 0 -3.470802 -0.251710 -1.767525 18 6 0 2.657453 -0.985962 1.075776 19 6 0 -5.286570 -0.982328 0.210829 20 6 0 -4.810217 -0.423486 -2.099749 21 6 0 -3.199279 2.529226 1.301118 22 6 0 2.415489 -1.303171 2.383778 23 6 0 -5.696056 -0.785860 -1.098653 24 6 0 3.952196 -0.574305 0.499653 25 6 0 -2.796630 3.644125 -0.421132 26 6 0 5.150540 -0.725451 1.208366 27 6 0 3.987706 -0.017324 -0.784487 28 6 0 6.355410 -0.321107 0.656555 29 6 0 5.187312 0.388510 -1.347620 30 6 0 6.376838 0.239157 -0.626064 31 6 0 7.622648 0.657803 -1.202987 32 1 0 -1.531809 -1.999890 1.058726 33 1 0 -0.308655 1.079693 1.102044 34 1 0 -1.729316 0.428577 1.951060 35 1 0 -0.158111 -2.178111 -1.668093 36 1 0 -1.813805 -2.713984 -1.313589 37 1 0 -0.436514 -3.528267 -0.550812 38 1 0 -1.009730 1.181089 -1.368028 39 1 0 -2.757251 0.025058 -2.533759 40 1 0 -5.983814 -1.264694 0.989144 41 1 0 -5.164370 -0.280472 -3.113279 42 1 0 -3.607927 2.119672 2.213475 43 1 0 3.100196 -1.310063 3.218785 44 1 0 -2.865163 4.390463 -1.199267 45 1 0 5.151545 -1.173496 2.195789 46 1 0 3.060981 0.095105 -1.334490 47 1 0 7.278849 -0.442850 1.211039 48 1 0 5.206636 0.821476 -2.341289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601446 4.266524 6.292171 0.000000 5 N 5.072887 3.500402 6.084413 2.958009 0.000000 6 N 2.560173 5.326098 8.704856 3.095131 4.807522 7 N 5.961430 4.637724 6.400897 2.826078 1.353369 8 N 7.157569 4.704232 5.976151 4.774229 2.188291 9 N 9.348762 12.810257 15.745762 9.483619 11.050049 10 C 3.851401 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391991 3.829814 12 C 3.662620 2.938379 6.369667 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855168 14 C 3.921329 4.123563 6.400160 2.821508 5.019270 15 C 1.745436 4.152765 7.837681 3.015302 4.310454 16 C 5.233178 1.352592 3.588132 3.734143 3.366606 17 C 6.249742 3.613817 3.610372 2.745669 3.616525 18 C 2.534641 6.245926 9.961518 4.363350 5.652077 19 C 6.540919 2.333366 2.343623 4.864353 4.393289 20 C 7.397914 4.108290 2.353728 4.133502 4.589543 21 C 5.940769 3.567624 5.813845 4.190047 1.340725 22 C 1.715843 6.005098 10.144837 5.112151 5.864781 23 C 7.495829 3.587787 1.340772 4.989369 4.890915 24 C 3.982048 7.620072 11.114151 5.148129 6.601205 25 C 7.097643 5.180848 6.301227 4.034395 2.089026 26 C 4.706721 8.722477 12.421285 6.529904 7.783230 27 C 4.968618 8.017635 11.037103 4.833420 6.602536 28 C 6.080643 9.989994 13.519650 7.444845 8.787886 29 C 6.287034 9.378340 12.253760 6.004731 7.757324 30 C 6.760106 10.285316 13.444606 7.220348 8.777196 31 C 8.191298 11.677947 14.705111 8.448452 10.014917 32 H 2.775944 2.365768 6.077554 3.304108 4.076249 33 H 3.336539 3.903168 7.419749 2.567138 2.075235 34 H 3.342388 2.315223 6.388819 3.352287 2.059571 35 H 4.387242 4.972924 6.948348 2.531348 5.200819 36 H 4.788427 3.935590 5.469962 3.112594 5.151752 37 H 3.828432 4.638674 7.093519 3.848327 5.928572 38 H 5.213345 4.583502 6.352660 0.972432 2.489905 39 H 6.456325 4.491545 4.493567 2.327631 3.852567 40 H 6.947503 2.570585 2.608060 5.835946 5.082156 41 H 8.350628 5.191191 2.597330 4.752527 5.396531 42 H 5.819421 3.141933 5.825397 4.845647 2.128205 43 H 2.452850 6.813742 11.103341 6.151745 6.680124 44 H 8.044355 6.183147 6.756125 4.635482 3.129851 45 H 4.440703 8.713792 12.665939 7.041139 8.076625 46 H 4.896774 7.383339 10.108342 3.878919 5.884816 47 H 6.781881 10.856891 14.516533 8.491936 9.724594 48 H 7.107957 9.841447 12.363973 6.144587 8.018186 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611965 10.690424 12.759234 0.000000 10 C 3.201991 2.981198 4.423810 10.330258 0.000000 11 C 2.490947 4.471818 5.864112 10.044600 1.558469 12 C 3.546757 2.429837 3.603241 10.345035 1.548969 13 C 4.651256 3.361876 4.202530 11.777028 1.536031 14 C 3.033959 5.406777 6.925947 10.125844 2.553598 15 C 1.297101 4.929673 6.486098 8.868928 2.546650 16 C 5.508878 4.202337 4.384152 12.882479 2.574553 17 C 5.474633 3.648176 4.514188 12.164915 2.548105 18 C 1.379164 6.025091 7.798714 6.864970 4.409806 19 C 6.841747 5.097163 4.855257 14.181167 3.864371 20 C 6.814175 4.637993 4.972153 13.521400 3.842375 21 C 6.045359 2.199915 1.323248 12.291814 3.533655 22 C 2.313953 6.501244 7.981554 7.766928 4.790913 23 C 7.380051 5.253947 5.111452 14.447264 4.328620 24 C 2.457777 6.735007 8.664398 5.389479 5.513617 25 C 6.438992 1.321936 1.355270 11.795011 4.084961 26 C 3.735792 7.970157 9.815283 4.831764 6.816743 27 C 2.840061 6.456685 8.560184 4.832805 5.542952 28 C 4.873359 8.815531 10.740558 3.509202 7.909233 29 C 4.222723 7.469178 9.602519 3.510193 6.836719 30 C 5.068972 8.593199 10.644524 2.595228 7.918914 31 C 6.470232 9.723465 11.790449 1.159907 9.240192 32 H 3.327750 4.961733 5.978092 10.939364 2.141034 33 H 2.958310 2.719635 4.199307 9.358120 2.164170 34 H 3.984490 3.304807 3.917191 10.987729 2.197616 35 H 2.806586 5.333234 7.109633 9.343480 2.828949 36 H 4.067799 5.511703 6.830694 11.088590 2.770945 37 H 3.275202 6.411635 7.883539 10.193936 3.500334 38 H 3.767311 1.994493 4.084710 9.645678 1.934832 39 H 5.244924 3.546442 4.833624 11.460810 2.712247 40 H 7.577533 5.918583 5.380265 15.024187 4.726070 41 H 7.553717 5.223277 5.576281 13.927972 4.711129 42 H 6.370313 3.227705 2.152409 12.887477 3.924283 43 H 3.356420 7.349196 8.728571 7.731825 5.807137 44 H 7.161186 2.101088 2.150113 11.994417 4.924055 45 H 4.091003 8.427693 10.125973 5.633783 7.124788 46 H 2.470211 5.641898 7.812134 5.650901 4.739364 47 H 5.836345 9.796669 11.662108 3.491277 8.897572 48 H 4.855116 7.553197 9.741137 3.492709 7.149265 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168592 3.087740 1.393788 3.843076 4.491973 17 C 3.564824 3.640093 1.394835 3.625705 4.911125 18 C 3.672513 4.406968 5.888881 4.292911 2.217589 19 C 4.448666 4.387792 2.448884 4.865585 5.831363 20 C 4.742548 4.799645 2.438428 4.687725 6.166936 21 C 4.829153 2.528576 3.455780 6.032747 5.411966 22 C 3.915522 4.547889 6.180636 4.770636 2.436396 23 C 5.075025 5.074525 2.792690 5.195454 6.528465 24 C 4.940211 5.517374 7.019201 5.351652 3.585573 25 C 5.612380 3.474718 4.082216 6.531045 6.171331 26 C 6.159811 6.697111 8.324842 6.588098 4.722605 27 C 5.223599 5.702556 7.005821 5.439268 4.124992 28 C 7.353198 7.809775 9.421981 7.673063 5.972287 29 C 6.584904 6.972310 8.273945 6.707022 5.509738 30 C 7.536857 7.930519 9.400826 7.725767 6.302171 31 C 8.917547 9.253838 10.702391 9.039715 7.719360 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864097 4.224504 3.068254 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423410 2.714975 3.778763 3.754289 39 H 3.750653 3.881732 2.129998 3.627295 4.936289 40 H 5.162451 5.067567 3.424270 5.647791 6.474508 41 H 5.623020 5.708152 3.422477 5.388864 7.022414 42 H 4.986650 2.864442 3.751630 6.271712 5.565986 43 H 4.950510 5.418648 7.180135 5.814030 3.496089 44 H 6.467818 4.457816 4.880293 7.254509 7.021405 45 H 6.338998 6.915945 8.606227 6.862089 4.846499 46 H 4.579259 5.054933 6.143999 4.723183 3.723807 47 H 8.289091 8.735996 10.413641 8.629537 6.866358 48 H 7.051649 7.371532 8.509399 7.060921 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507471 4.150168 6.834371 4.228064 4.783254 22 C 6.653982 7.279238 1.367493 8.009142 8.549076 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768208 1.475717 9.252281 9.141090 25 C 4.679797 4.176698 7.309271 5.291809 4.839189 26 C 9.122448 9.132792 2.510165 10.487818 10.500071 27 C 8.070595 7.526662 2.483629 9.377317 8.904961 28 C 10.311123 10.121038 3.780564 11.669258 11.501258 29 C 9.389005 8.691900 3.763270 10.677553 10.058609 30 C 10.432050 9.925719 4.269778 11.757019 11.303144 31 C 11.779588 11.144979 5.705076 13.089569 12.511975 32 H 2.752655 3.847535 4.310249 3.981531 4.817570 33 H 4.137885 4.472833 3.614611 5.461304 5.724954 34 H 2.924118 4.162143 4.691565 4.203940 5.160137 35 H 4.569074 3.833384 4.108215 5.591183 4.990704 36 H 3.382822 3.002414 5.356049 4.169242 3.852651 37 H 4.562530 4.628512 4.322237 5.530365 5.582845 38 H 3.997687 2.875654 4.910857 5.046239 4.189723 39 H 3.350408 1.082991 6.585583 3.865882 2.145746 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408196 4.635797 7.084794 4.055963 5.149471 43 H 7.571034 8.316334 2.212138 8.915887 9.573268 44 H 5.564330 4.715876 8.036233 6.059577 5.269555 45 H 9.261009 9.534275 2.740455 10.626893 10.874321 46 H 7.292868 6.555302 2.672250 8.557481 7.925296 47 H 11.250937 11.156315 4.655166 12.616703 12.534242 48 H 9.713973 8.762355 4.630497 10.948716 10.096813 21 22 23 24 25 21 C 0.000000 22 C 6.883679 0.000000 23 C 4.794015 8.842630 0.000000 24 C 7.836954 2.538236 9.782030 0.000000 25 C 2.090758 7.714236 5.337647 8.011844 0.000000 26 C 8.962198 3.032467 11.089392 1.400410 9.214443 27 C 7.904898 3.763399 9.719290 1.400180 7.717866 28 C 9.991593 4.412564 12.187477 2.421604 10.032164 29 C 9.051706 4.946525 10.949375 2.421763 8.671836 30 C 10.032969 5.208667 12.125542 2.794253 9.787151 31 C 11.264407 6.620031 13.397124 4.229573 10.866958 32 H 4.832401 4.221651 4.844493 5.693783 5.970315 33 H 3.239828 3.839510 6.111256 4.610145 3.884121 34 H 2.644984 4.512827 5.148847 5.949113 4.135964 35 H 6.342234 4.879201 5.738594 4.915886 6.512690 36 H 6.020588 5.792050 4.340016 6.411929 6.495227 37 H 6.910553 4.657982 5.956821 5.393528 7.551833 38 H 3.706203 5.655062 5.089509 5.584832 3.186875 39 H 4.601361 7.259724 3.369524 7.387658 4.190751 40 H 4.716438 8.514386 2.161245 9.971987 6.020259 41 H 5.589533 9.419013 2.144021 9.810779 5.315667 42 H 1.080335 6.930108 4.875713 8.206715 3.150129 43 H 7.622399 1.079864 9.812701 2.942945 8.518540 44 H 3.134926 8.552249 5.900712 8.603002 1.080376 45 H 9.178608 2.745571 11.343459 2.162023 9.655632 46 H 7.215416 4.024593 8.804398 2.146265 6.909513 47 H 10.891855 5.076193 13.183341 3.404404 10.994663 48 H 9.318956 5.884801 11.090373 3.404816 8.700955 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804437 6.147605 8.073925 7.526057 8.390384 33 H 5.750883 4.818834 6.824255 6.056751 6.956197 34 H 7.015397 6.353455 8.221957 7.663070 8.508066 35 H 6.210154 4.757894 7.160894 5.938332 7.045180 36 H 7.669199 6.419458 8.737471 7.657823 8.733863 37 H 6.493509 5.652880 7.607486 6.899526 7.785944 38 H 6.944179 5.172145 7.784653 6.247553 7.483257 39 H 8.780655 6.968227 9.661186 8.040839 9.333634 40 H 11.149559 10.204553 12.379718 11.532024 12.556121 41 H 11.192497 9.447381 12.121000 10.522471 11.817603 42 H 9.263677 8.440863 10.375427 9.645442 10.549638 43 H 2.930438 4.299423 4.259047 5.300307 5.283875 44 H 9.809219 8.158581 10.519598 8.993330 10.147734 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270231 3.313882 0.000000 34 H 9.872173 2.594749 1.778499 0.000000 35 H 8.294513 3.058489 4.278973 4.728824 0.000000 36 H 10.021368 2.493458 4.742652 4.532192 1.775994 37 H 9.104868 2.475120 4.897099 4.856678 1.774472 38 H 8.649799 4.034889 2.569640 3.478567 3.478436 39 H 10.483970 4.302100 4.508541 4.618774 3.515516 40 H 13.915360 4.512838 6.141362 4.679017 6.467925 41 H 12.962925 5.792886 6.572440 6.160347 5.545469 42 H 11.829417 4.755471 3.633460 2.541228 6.740826 43 H 6.623982 5.157245 4.670309 5.287172 5.937310 44 H 11.132249 6.907458 4.774198 5.187605 7.119978 45 H 4.583850 6.829572 6.007239 7.069143 6.643138 46 H 4.598122 5.586609 4.273237 5.818332 3.954915 47 H 2.675286 8.948478 7.739523 9.080422 8.161428 48 H 2.675750 8.057720 6.507046 8.166154 6.183140 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143446 4.684444 2.397742 0.000000 40 H 4.979156 6.186094 6.023257 4.948233 0.000000 41 H 4.515213 6.282279 4.737415 2.494678 4.297680 42 H 6.246862 7.042610 4.523133 5.258069 4.312511 43 H 6.830872 5.624820 6.643507 8.317691 9.353747 44 H 7.182729 8.308136 3.710956 4.566101 6.818792 45 H 7.950153 6.656964 7.497078 9.292696 11.200916 46 H 5.626273 5.096612 4.213214 5.940957 9.436983 47 H 9.706088 8.494159 8.831155 10.722208 13.289954 48 H 7.927309 7.346511 6.302362 8.005924 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046281 0.000000 43 H 10.462224 7.600832 0.000000 44 H 5.546840 4.165933 9.359524 0.000000 45 H 11.636228 9.358078 2.296346 10.332069 0.000000 46 H 8.423868 7.820567 4.765328 7.320354 4.294493 47 H 13.174209 11.229127 4.716380 11.492235 2.455401 48 H 10.457917 10.006384 6.316247 8.899204 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627584 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688901358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267620928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2816 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003083 -0.000002102 2 9 0.000000324 -0.000002113 -0.000000418 3 9 -0.000000373 0.000001761 0.000000266 4 8 -0.000000318 0.000001549 0.000000456 5 7 0.000000095 -0.000000757 0.000003078 6 7 -0.000000034 -0.000000441 -0.000001444 7 7 0.000000188 0.000000703 0.000003897 8 7 0.000000052 -0.000000852 0.000004941 9 7 -0.000000247 0.000001789 -0.000000423 10 6 -0.000000047 0.000000156 0.000000212 11 6 0.000000081 -0.000000366 -0.000001567 12 6 0.000000183 -0.000001157 0.000001248 13 6 -0.000000126 0.000000544 0.000000204 14 6 -0.000000224 0.000001052 -0.000002793 15 6 0.000000149 -0.000001119 -0.000001704 16 6 0.000000218 -0.000000520 -0.000000128 17 6 -0.000000369 0.000002203 0.000000459 18 6 0.000000228 -0.000001310 -0.000001512 19 6 -0.000000084 -0.000000227 -0.000000140 20 6 -0.000000387 0.000002599 0.000000508 21 6 0.000000303 -0.000001739 0.000003657 22 6 0.000000451 -0.000002944 -0.000001891 23 6 -0.000000091 0.000001361 0.000000394 24 6 0.000000090 -0.000000718 -0.000001343 25 6 0.000000063 0.000000577 0.000004985 26 6 0.000000273 -0.000001544 -0.000001755 27 6 -0.000000138 0.000000866 -0.000000695 28 6 0.000000122 -0.000000882 -0.000001677 29 6 -0.000000057 0.000001466 -0.000000340 30 6 -0.000000003 0.000000615 -0.000000894 31 6 -0.000000486 0.000001202 -0.000000403 32 1 0.000000196 -0.000001297 -0.000001978 33 1 0.000000222 -0.000001340 0.000001455 34 1 0.000000379 -0.000002333 0.000000947 35 1 -0.000000370 0.000001959 -0.000002450 36 1 -0.000000313 0.000001573 -0.000002794 37 1 -0.000000166 0.000000629 -0.000004029 38 1 -0.000000150 0.000001646 0.000001717 39 1 -0.000000459 0.000003105 0.000000704 40 1 0.000000204 -0.000001135 -0.000000246 41 1 -0.000000614 0.000003818 0.000000777 42 1 0.000000407 -0.000002637 0.000003311 43 1 0.000000612 -0.000003936 -0.000002061 44 1 -0.000000126 0.000001492 0.000005913 45 1 0.000000393 -0.000002757 -0.000002256 46 1 -0.000000269 0.000001519 -0.000000368 47 1 0.000000199 -0.000001626 -0.000001822 48 1 -0.000000446 0.000002653 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000120 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= 2.73D-12 DEPred=-1.80D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00261 0.00307 0.00547 0.00723 Eigenvalues --- 0.00844 0.00990 0.01233 0.01479 0.01541 Eigenvalues --- 0.01720 0.01855 0.01974 0.02096 0.02105 Eigenvalues --- 0.02151 0.02166 0.02185 0.02195 0.02205 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02262 Eigenvalues --- 0.02274 0.02285 0.02310 0.02334 0.02482 Eigenvalues --- 0.02521 0.02753 0.03066 0.03828 0.03907 Eigenvalues --- 0.04953 0.05266 0.05352 0.05569 0.05617 Eigenvalues --- 0.05692 0.05954 0.06494 0.06563 0.06903 Eigenvalues --- 0.07787 0.08294 0.08380 0.09323 0.12394 Eigenvalues --- 0.14446 0.14738 0.15325 0.15916 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16029 0.16092 0.16176 0.16385 0.17093 Eigenvalues --- 0.17643 0.19524 0.20584 0.21953 0.22102 Eigenvalues --- 0.22805 0.23030 0.23219 0.23855 0.24039 Eigenvalues --- 0.24373 0.24693 0.24852 0.25015 0.25283 Eigenvalues --- 0.25544 0.25890 0.26347 0.26859 0.27707 Eigenvalues --- 0.28587 0.29469 0.29866 0.30773 0.32012 Eigenvalues --- 0.32556 0.32901 0.33764 0.34520 0.34540 Eigenvalues --- 0.34586 0.34686 0.34805 0.34895 0.35058 Eigenvalues --- 0.35481 0.35490 0.35536 0.35644 0.35680 Eigenvalues --- 0.35695 0.35765 0.36000 0.36065 0.36243 Eigenvalues --- 0.36389 0.40337 0.41488 0.42116 0.42695 Eigenvalues --- 0.42844 0.43502 0.44244 0.45890 0.46565 Eigenvalues --- 0.46680 0.46803 0.47434 0.47794 0.47915 Eigenvalues --- 0.48120 0.49264 0.49467 0.50322 0.51901 Eigenvalues --- 0.52466 0.53526 0.54914 0.56417 0.61283 Eigenvalues --- 0.64022 0.65572 1.28418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.23042150D-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: 0.31942 0.68058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.508779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705496 2.595685 2 9 0 -3.549872 -0.990177 1.769147 3 9 0 -6.992494 -0.954776 -1.395937 4 8 0 -0.814893 0.233643 -1.268184 5 7 0 -2.115247 2.018401 0.699945 6 7 0 1.554689 -1.054358 0.250357 7 7 0 -1.846403 2.725133 -0.422491 8 7 0 -3.654854 3.571674 0.625317 9 7 0 8.629505 0.996526 -1.668719 10 6 0 -1.513367 -0.223563 -0.136412 11 6 0 -0.879274 -1.582863 0.286736 12 6 0 -1.363371 0.816520 1.001583 13 6 0 -2.998598 -0.432821 -0.467608 14 6 0 -0.818238 -2.562380 -0.889801 15 6 0 0.488384 -1.411223 0.896971 16 6 0 -3.943184 -0.800852 0.488926 17 6 0 -3.470794 -0.251684 -1.767525 18 6 0 2.657457 -0.985953 1.075775 19 6 0 -5.286568 -0.982345 0.210808 20 6 0 -4.810207 -0.423461 -2.099759 21 6 0 -3.199314 2.529203 1.301130 22 6 0 2.415493 -1.303155 2.383779 23 6 0 -5.696049 -0.785856 -1.098672 24 6 0 3.952202 -0.574305 0.499648 25 6 0 -2.796645 3.644128 -0.421097 26 6 0 5.150539 -0.725391 1.208387 27 6 0 3.987721 -0.017395 -0.784523 28 6 0 6.355410 -0.321059 0.656569 29 6 0 5.187328 0.388426 -1.347661 30 6 0 6.376847 0.239134 -0.626082 31 6 0 7.622658 0.657768 -1.203011 32 1 0 -1.531803 -1.999889 1.058725 33 1 0 -0.308671 1.079695 1.102077 34 1 0 -1.729336 0.428564 1.951075 35 1 0 -0.158105 -2.178088 -1.668096 36 1 0 -1.813798 -2.713967 -1.313596 37 1 0 -0.436506 -3.528253 -0.550823 38 1 0 -1.009724 1.181114 -1.367998 39 1 0 -2.757241 0.025099 -2.533750 40 1 0 -5.983815 -1.264727 0.989115 41 1 0 -5.164356 -0.280431 -3.113288 42 1 0 -3.607975 2.119634 2.213475 43 1 0 3.100198 -1.310048 3.218787 44 1 0 -2.865172 4.390475 -1.199224 45 1 0 5.151539 -1.173377 2.195835 46 1 0 3.061002 0.094988 -1.334544 47 1 0 7.278843 -0.442754 1.211074 48 1 0 5.206658 0.821337 -2.341355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601434 4.266525 6.292171 0.000000 5 N 5.072874 3.500412 6.084410 2.958009 0.000000 6 N 2.560173 5.326104 8.704857 3.095130 4.807537 7 N 5.961411 4.637738 6.400905 2.826080 1.353370 8 N 7.157560 4.704238 5.976125 4.774221 2.188291 9 N 9.348764 12.810275 15.745757 9.483621 11.050091 10 C 3.851395 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111417 6.371604 2.391991 3.829814 12 C 3.662607 2.938384 6.369664 2.406744 1.449420 13 C 5.013788 2.370152 4.133453 2.419436 2.855167 14 C 3.921335 4.123549 6.400156 2.821512 5.019271 15 C 1.745436 4.152768 7.837685 3.015297 4.310456 16 C 5.233182 1.352591 3.588132 3.734143 3.366611 17 C 6.249742 3.613817 3.610372 2.745669 3.616518 18 C 2.534641 6.245936 9.961520 4.363344 5.652088 19 C 6.540926 2.333366 2.343623 4.864353 4.393291 20 C 7.397918 4.108290 2.353728 4.133502 4.589536 21 C 5.940762 3.567628 5.813820 4.190040 1.340725 22 C 1.715843 6.005107 10.144843 5.112140 5.864779 23 C 7.495835 3.587787 1.340772 4.989369 4.890912 24 C 3.982049 7.620085 11.114152 5.148126 6.601226 25 C 7.097627 5.180860 6.301221 4.034390 2.089026 26 C 4.706721 8.722483 12.421287 6.529894 7.783222 27 C 4.968621 8.017658 11.037102 4.833430 6.602600 28 C 6.080643 9.990003 13.519649 7.444838 8.787888 29 C 6.287037 9.378364 12.253758 6.004742 7.757390 30 C 6.760108 10.285333 13.444604 7.220349 8.777232 31 C 8.191301 11.677965 14.705107 8.448454 10.014957 32 H 2.775945 2.365761 6.077563 3.304109 4.076247 33 H 3.336518 3.903171 7.419747 2.567139 2.075234 34 H 3.342383 2.315227 6.388815 3.352288 2.059571 35 H 4.387246 4.972913 6.948341 2.531353 5.200822 36 H 4.788433 3.935570 5.469957 3.112600 5.151749 37 H 3.828444 4.638657 7.093517 3.848331 5.928572 38 H 5.213327 4.583507 6.352665 0.972432 2.489903 39 H 6.456323 4.491545 4.493567 2.327630 3.852557 40 H 6.947512 2.570585 2.608059 5.835946 5.082161 41 H 8.350632 5.191191 2.597330 4.752527 5.396521 42 H 5.819422 3.141931 5.825360 4.845639 2.128205 43 H 2.452849 6.813752 11.103348 6.151734 6.680120 44 H 8.044336 6.183160 6.756123 4.635477 3.129851 45 H 4.440702 8.713792 12.665944 7.041125 8.076590 46 H 4.896778 7.383369 10.108341 3.878942 5.884914 47 H 6.781880 10.856896 14.516533 8.491925 9.724580 48 H 7.107960 9.841476 12.363968 6.144604 8.018277 6 7 8 9 10 6 N 0.000000 7 N 5.128811 0.000000 8 N 6.977113 2.255002 0.000000 9 N 7.611964 10.690455 12.759290 0.000000 10 C 3.201996 2.981201 4.423802 10.330268 0.000000 11 C 2.490947 4.471819 5.864106 10.044597 1.558469 12 C 3.546773 2.429837 3.603241 10.345071 1.548969 13 C 4.651259 3.361884 4.202516 11.777033 1.536031 14 C 3.033953 5.406782 6.925936 10.125827 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508883 4.202349 4.384145 12.882489 2.574553 17 C 5.474634 3.648178 4.514160 12.164910 2.548105 18 C 1.379164 6.025090 7.798728 6.864971 4.409808 19 C 6.841751 5.097175 4.855244 14.181173 3.864370 20 C 6.814175 4.637996 4.972120 13.521392 3.842375 21 C 6.045377 2.199915 1.323248 12.291870 3.533648 22 C 2.313952 6.501231 7.981557 7.766932 4.790910 23 C 7.380053 5.253955 5.111427 14.447261 4.328620 24 C 2.457777 6.735017 8.664424 5.389480 5.513623 25 C 6.439001 1.321936 1.355270 11.795053 4.084958 26 C 3.735797 7.970136 9.815278 4.831764 6.816741 27 C 2.840055 6.456743 8.560259 4.832805 5.542970 28 C 4.873362 8.815519 10.740565 3.509203 7.909234 29 C 4.222718 7.469237 9.602598 3.510192 6.836736 30 C 5.068972 8.593223 10.644569 2.595227 7.918923 31 C 6.470232 9.723493 11.790501 1.159907 9.240202 32 H 3.327750 4.961734 5.978086 10.939362 2.141034 33 H 2.958331 2.719631 4.199310 9.358163 2.164170 34 H 3.984510 3.304807 3.917192 10.987770 2.197616 35 H 2.806580 5.333241 7.109625 9.343461 2.828950 36 H 4.067794 5.511709 6.830678 11.088573 2.770944 37 H 3.275195 6.411639 7.883530 10.193913 3.500334 38 H 3.767309 1.994494 4.084703 9.645685 1.934833 39 H 5.244923 3.546438 4.833592 11.460800 2.712247 40 H 7.577537 5.918597 5.380258 15.024196 4.726070 41 H 7.553716 5.223276 5.576243 13.927958 4.711130 42 H 6.370334 3.227705 2.152409 12.887541 3.924274 43 H 3.356420 7.349180 8.728576 7.731833 5.807133 44 H 7.161191 2.101088 2.150113 11.994453 4.924053 45 H 4.091012 8.427645 10.125937 5.633783 7.124780 46 H 2.470200 5.641996 7.812242 5.650900 4.739393 47 H 5.836349 9.796639 11.662096 3.491278 8.897568 48 H 4.855109 7.553287 9.741248 3.492708 7.149289 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870193 2.494991 0.000000 16 C 3.168591 3.087741 1.393788 3.843066 4.491976 17 C 3.564829 3.640090 1.394835 3.625709 4.911126 18 C 3.672513 4.406980 5.888884 4.292909 2.217590 19 C 4.448666 4.387792 2.448883 4.865576 5.831366 20 C 4.742553 4.799641 2.438428 4.687728 6.166939 21 C 4.829148 2.528576 3.455764 6.032737 5.411970 22 C 3.915522 4.547890 6.180637 4.770639 2.436396 23 C 5.075027 5.074523 2.792690 5.195451 6.528468 24 C 4.940211 5.517396 7.019204 5.351645 3.585573 25 C 5.612377 3.474717 4.082213 6.531043 6.171329 26 C 6.159817 6.697110 8.324842 6.588112 4.722609 27 C 5.223593 5.702611 7.005831 5.439234 4.124989 28 C 7.353202 7.809782 9.421982 7.673070 5.972290 29 C 6.584899 6.972364 8.273955 6.706990 5.509735 30 C 7.536856 7.930551 9.400830 7.725754 6.302172 31 C 8.917545 9.253872 10.702396 9.039700 7.719360 32 H 1.093467 2.822020 2.633796 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182338 2.623364 34 H 2.745628 1.089025 2.864095 4.224503 3.068263 35 H 2.166967 4.188978 3.543379 1.090504 2.754196 36 H 2.171127 4.245854 2.706118 1.092574 3.447287 37 H 2.163814 4.705964 4.019072 1.092491 2.726416 38 H 3.224086 2.423408 2.714979 3.778768 3.754281 39 H 3.750659 3.881727 2.129997 3.627306 4.936289 40 H 5.162450 5.067568 3.424270 5.647780 6.474512 41 H 5.623026 5.708148 3.422477 5.388870 7.022417 42 H 4.986643 2.864443 3.751609 6.271699 5.565994 43 H 4.950510 5.418647 7.180136 5.814033 3.496089 44 H 6.467816 4.457815 4.880293 7.254507 7.021401 45 H 6.339009 6.915922 8.606224 6.862122 4.846507 46 H 4.579248 5.055015 6.144015 4.723124 3.723802 47 H 8.289096 8.735990 10.413639 8.629554 6.866362 48 H 7.051639 7.371604 8.509411 7.060873 6.142735 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795511 0.000000 19 C 1.383825 2.782930 7.990978 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507461 4.150142 6.834389 4.228049 4.783225 22 C 6.653987 7.279237 1.367494 8.009149 8.549077 23 C 2.365001 2.384211 8.634196 1.386009 1.384998 24 C 7.898643 7.768206 1.475717 9.252286 9.141088 25 C 4.679802 4.176685 7.309275 5.291812 4.839176 26 C 9.122451 9.132789 2.510166 10.487821 10.500069 27 C 8.070609 7.526661 2.483629 9.377326 8.904958 28 C 10.311127 10.121034 3.780565 11.669261 11.501254 29 C 9.389019 8.691899 3.763271 10.677562 10.058604 30 C 10.432059 9.925716 4.269779 11.757026 11.303138 31 C 11.779598 11.144974 5.705077 13.089575 12.511968 32 H 2.752657 3.847544 4.310250 3.981536 4.817581 33 H 4.137886 4.472831 3.614625 5.461303 5.724951 34 H 2.924118 4.162139 4.691584 4.203938 5.160133 35 H 4.569065 3.833384 4.108211 5.591174 4.990703 36 H 3.382806 3.002420 5.356047 4.169227 3.852654 37 H 4.562520 4.628518 4.322235 5.530356 5.582849 38 H 3.997693 2.875657 4.910848 5.046244 4.189727 39 H 3.350408 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646202 1.082430 3.409725 41 H 3.839016 2.163344 8.900942 3.399592 1.083106 42 H 3.408177 4.635766 7.084820 4.055937 5.149434 43 H 7.571041 8.316332 2.212139 8.915895 9.573269 44 H 5.564337 4.715866 8.036233 6.059583 5.269545 45 H 9.261009 9.534273 2.740457 10.626895 10.874322 46 H 7.292887 6.555304 2.672250 8.557493 7.925294 47 H 11.250939 11.156310 4.655167 12.616705 12.534238 48 H 9.713990 8.762354 4.630497 10.948727 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883687 0.000000 23 C 4.793991 8.842634 0.000000 24 C 7.836984 2.538237 9.782031 0.000000 25 C 2.090758 7.714228 5.337641 8.011859 0.000000 26 C 8.962199 3.032464 11.089394 1.400410 9.214425 27 C 7.904972 3.763405 9.719292 1.400180 7.717930 28 C 9.991606 4.412563 12.187476 2.421604 10.032157 29 C 9.051783 4.946530 10.949376 2.421763 8.671905 30 C 10.033017 5.208670 12.125542 2.794254 9.787183 31 C 11.264460 6.620034 13.397123 4.229574 10.866996 32 H 4.832394 4.221652 4.844501 5.693783 5.970313 33 H 3.239832 3.839505 6.111254 4.610171 3.884120 34 H 2.644985 4.512836 5.148844 5.949140 4.135964 35 H 6.342227 4.879201 5.738588 4.915877 6.512688 36 H 6.020571 5.792052 4.340010 6.411923 6.495223 37 H 6.910544 4.657987 5.956818 5.393519 7.551830 38 H 3.706196 5.655045 5.089514 5.584828 3.186871 39 H 4.601334 7.259719 3.369524 7.387653 4.190731 40 H 4.716429 8.514396 2.161245 9.971996 6.020267 41 H 5.589501 9.419013 2.144021 9.810775 5.315648 42 H 1.080335 6.930126 4.875679 8.206752 3.150129 43 H 7.622408 1.079864 9.812706 2.942948 8.518531 44 H 3.134926 8.552237 5.900710 8.603011 1.080376 45 H 9.178580 2.745562 11.343462 2.162024 9.655584 46 H 7.215521 4.024601 8.804401 2.146265 6.909617 47 H 10.891850 5.076190 13.183341 3.404405 10.994637 48 H 9.319060 5.884808 11.090373 3.404817 8.701058 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804442 6.147600 8.073929 7.526052 8.390384 33 H 5.750879 4.818905 6.824263 6.056820 6.956236 34 H 7.015403 6.353512 8.221970 7.663127 8.508104 35 H 6.210167 4.757853 7.160901 5.938293 7.045165 36 H 7.669212 6.419426 8.737477 7.657790 8.733850 37 H 6.493529 5.652833 7.607497 6.899480 7.785926 38 H 6.944160 5.172168 7.784638 6.247577 7.483261 39 H 8.780649 6.968221 9.661178 8.040832 9.333625 40 H 11.149565 10.204565 12.379724 11.532036 12.556131 41 H 11.192493 9.447372 12.120993 10.522460 11.817593 42 H 9.263688 8.440940 10.375450 9.645523 10.549693 43 H 2.930431 4.299434 4.259045 5.300318 5.283882 44 H 9.809194 8.158642 10.519584 8.993396 10.147760 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147791 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270274 3.313876 0.000000 34 H 9.872213 2.594744 1.778499 0.000000 35 H 8.294495 3.058488 4.278982 4.728827 0.000000 36 H 10.021353 2.493458 4.742653 4.532186 1.775994 37 H 9.104847 2.475119 4.897102 4.856677 1.774472 38 H 8.649805 4.034890 2.569637 3.478566 3.478442 39 H 10.483960 4.302110 4.508537 4.618770 3.515523 40 H 13.915369 4.512840 6.141363 4.679016 6.467913 41 H 12.962912 5.792898 6.572437 6.160342 5.545470 42 H 11.829477 4.755461 3.633467 2.541230 6.740817 43 H 6.623989 5.157246 4.670302 5.287180 5.937310 44 H 11.132281 6.907458 4.774196 5.187605 7.119978 45 H 4.583849 6.829582 6.007206 7.069127 6.643171 46 H 4.598122 5.586600 4.273344 5.818411 3.954843 47 H 2.675287 8.948483 7.739515 9.080423 8.161445 48 H 2.675749 8.057712 6.507137 8.166226 6.183083 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813989 0.000000 39 H 3.143461 4.684455 2.397742 0.000000 40 H 4.979138 6.186081 6.023263 4.948233 0.000000 41 H 4.515222 6.282288 4.737417 2.494678 4.297680 42 H 6.246839 7.042598 4.523126 5.258039 4.312490 43 H 6.830874 5.624826 6.643489 8.317685 9.353758 44 H 7.182727 8.308135 3.710953 4.566083 6.818803 45 H 7.950184 6.657012 7.497046 9.292691 11.200921 46 H 5.626219 5.096534 4.213265 5.940953 9.436998 47 H 9.706105 8.494185 8.831132 10.722199 13.289959 48 H 7.927261 7.346444 6.302402 8.005916 11.860455 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462224 7.600852 0.000000 44 H 5.546824 4.165933 9.359510 0.000000 45 H 11.636229 9.358061 2.296324 10.332015 0.000000 46 H 8.423858 7.820670 4.765342 7.320454 4.294493 47 H 13.174204 11.229133 4.716374 11.492200 2.455400 48 H 10.457902 10.006488 6.316261 8.899306 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627582 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685853469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264572860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2831 1660. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000492 -0.000003146 -0.000002027 2 9 0.000000348 -0.000002090 -0.000000292 3 9 -0.000000329 0.000001767 0.000000280 4 8 -0.000000280 0.000001502 0.000000594 5 7 0.000000067 -0.000000822 0.000002914 6 7 -0.000000029 -0.000000415 -0.000001428 7 7 -0.000000156 0.000000524 0.000003791 8 7 0.000000361 -0.000000651 0.000005083 9 7 -0.000000361 0.000001770 -0.000000318 10 6 -0.000000010 0.000000184 0.000000101 11 6 0.000000062 -0.000000380 -0.000001672 12 6 0.000000294 -0.000001269 0.000001322 13 6 -0.000000067 0.000000552 0.000000353 14 6 -0.000000238 0.000001130 -0.000002715 15 6 0.000000171 -0.000001070 -0.000001761 16 6 0.000000236 -0.000000484 -0.000000233 17 6 -0.000000383 0.000002159 0.000000375 18 6 0.000000364 -0.000001360 -0.000001481 19 6 -0.000000186 -0.000000193 -0.000000202 20 6 -0.000000353 0.000002577 0.000000507 21 6 0.000000280 -0.000001556 0.000003755 22 6 0.000000381 -0.000002892 -0.000002009 23 6 -0.000000136 0.000001362 0.000000448 24 6 0.000000068 -0.000000715 -0.000001368 25 6 0.000000031 0.000000534 0.000004853 26 6 0.000000126 -0.000001583 -0.000001833 27 6 -0.000000120 0.000000823 -0.000000521 28 6 0.000000141 -0.000000896 -0.000001675 29 6 -0.000000238 0.000001518 -0.000000421 30 6 -0.000000153 0.000000532 -0.000000693 31 6 -0.000000100 0.000001329 -0.000000656 32 1 0.000000144 -0.000001298 -0.000001956 33 1 0.000000262 -0.000001325 0.000001466 34 1 0.000000367 -0.000002326 0.000000969 35 1 -0.000000359 0.000001962 -0.000002477 36 1 -0.000000317 0.000001555 -0.000002809 37 1 -0.000000138 0.000000624 -0.000004051 38 1 -0.000000210 0.000001620 0.000001721 39 1 -0.000000508 0.000003045 0.000000656 40 1 0.000000208 -0.000001086 -0.000000238 41 1 -0.000000577 0.000003782 0.000000784 42 1 0.000000462 -0.000002653 0.000003344 43 1 0.000000601 -0.000003919 -0.000002056 44 1 -0.000000175 0.000001472 0.000005928 45 1 0.000000419 -0.000002812 -0.000002265 46 1 -0.000000274 0.000001554 -0.000000380 47 1 0.000000234 -0.000001647 -0.000001830 48 1 -0.000000423 0.000002712 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001627 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 0.000000061 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 5.23D-11 DEPred=-4.51D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00254 0.00302 0.00352 0.00454 0.00611 Eigenvalues --- 0.00824 0.01002 0.01156 0.01487 0.01530 Eigenvalues --- 0.01727 0.01863 0.01963 0.02083 0.02103 Eigenvalues --- 0.02149 0.02166 0.02168 0.02195 0.02206 Eigenvalues --- 0.02211 0.02216 0.02223 0.02250 0.02262 Eigenvalues --- 0.02275 0.02285 0.02305 0.02334 0.02476 Eigenvalues --- 0.02517 0.02750 0.03002 0.03856 0.03909 Eigenvalues --- 0.04961 0.05238 0.05311 0.05538 0.05616 Eigenvalues --- 0.05693 0.05977 0.06489 0.06570 0.06872 Eigenvalues --- 0.07833 0.08196 0.08332 0.09337 0.12288 Eigenvalues --- 0.14465 0.14791 0.15239 0.15945 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16031 0.16111 0.16175 0.16374 0.17115 Eigenvalues --- 0.17614 0.19487 0.20628 0.21969 0.22084 Eigenvalues --- 0.22806 0.23165 0.23223 0.23891 0.24060 Eigenvalues --- 0.24367 0.24705 0.24853 0.25022 0.25237 Eigenvalues --- 0.25605 0.25882 0.26379 0.26944 0.27502 Eigenvalues --- 0.28637 0.29393 0.29791 0.30958 0.32006 Eigenvalues --- 0.32545 0.33055 0.33259 0.34488 0.34516 Eigenvalues --- 0.34543 0.34684 0.34703 0.34890 0.35112 Eigenvalues --- 0.35479 0.35488 0.35547 0.35645 0.35668 Eigenvalues --- 0.35689 0.35730 0.36004 0.36062 0.36252 Eigenvalues --- 0.36321 0.40421 0.41425 0.42124 0.42698 Eigenvalues --- 0.43027 0.43507 0.44433 0.46052 0.46347 Eigenvalues --- 0.46536 0.46790 0.47528 0.47798 0.47844 Eigenvalues --- 0.48196 0.49282 0.49399 0.50343 0.52025 Eigenvalues --- 0.52511 0.53548 0.54885 0.56445 0.61089 Eigenvalues --- 0.63975 0.65204 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.83689003D-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: 0.60712 0.39288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.338396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705476 2.595701 2 9 0 -3.549876 -0.990182 1.769149 3 9 0 -6.992487 -0.954800 -1.395947 4 8 0 -0.814890 0.233640 -1.268175 5 7 0 -2.115251 2.018409 0.699936 6 7 0 1.554688 -1.054353 0.250365 7 7 0 -1.846385 2.725142 -0.422494 8 7 0 -3.654865 3.571674 0.625271 9 7 0 8.629503 0.996518 -1.668731 10 6 0 -1.513368 -0.223561 -0.136404 11 6 0 -0.879274 -1.582858 0.286756 12 6 0 -1.363379 0.816529 1.001587 13 6 0 -2.998597 -0.432825 -0.467604 14 6 0 -0.818240 -2.562385 -0.889773 15 6 0 0.488385 -1.411213 0.896986 16 6 0 -3.943184 -0.800860 0.488927 17 6 0 -3.470790 -0.251689 -1.767523 18 6 0 2.657459 -0.985946 1.075781 19 6 0 -5.286567 -0.982359 0.210804 20 6 0 -4.810201 -0.423472 -2.099761 21 6 0 -3.199336 2.529204 1.301094 22 6 0 2.415499 -1.303138 2.383787 23 6 0 -5.696045 -0.785872 -1.098678 24 6 0 3.952203 -0.574302 0.499649 25 6 0 -2.796631 3.644132 -0.421124 26 6 0 5.150550 -0.725464 1.208352 27 6 0 3.987708 -0.017317 -0.784490 28 6 0 6.355421 -0.321134 0.656531 29 6 0 5.187314 0.388503 -1.347631 30 6 0 6.376845 0.239133 -0.626087 31 6 0 7.622655 0.657764 -1.203020 32 1 0 -1.531802 -1.999877 1.058749 33 1 0 -0.308680 1.079704 1.102088 34 1 0 -1.729352 0.428578 1.951079 35 1 0 -0.158112 -2.178098 -1.668074 36 1 0 -1.813801 -2.713979 -1.313562 37 1 0 -0.436503 -3.528253 -0.550788 38 1 0 -1.009714 1.181112 -1.367991 39 1 0 -2.757235 0.025098 -2.533745 40 1 0 -5.983815 -1.264745 0.989109 41 1 0 -5.164347 -0.280445 -3.113291 42 1 0 -3.608016 2.119632 2.213429 43 1 0 3.100208 -1.310023 3.218792 44 1 0 -2.865143 4.390480 -1.199252 45 1 0 5.151559 -1.173514 2.195772 46 1 0 3.060980 0.095125 -1.334484 47 1 0 7.278863 -0.442891 1.211006 48 1 0 5.206635 0.821473 -2.341300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752912 4.676607 0.000000 4 O 4.601431 4.266525 6.292172 0.000000 5 N 5.072880 3.500427 6.084417 2.958006 0.000000 6 N 2.560173 5.326106 8.704853 3.095124 4.807539 7 N 5.961407 4.637760 6.400934 2.826082 1.353370 8 N 7.157573 4.704255 5.976120 4.774209 2.188291 9 N 9.348762 12.810280 15.745749 9.483616 11.050094 10 C 3.851397 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111409 6.371602 2.391991 3.829814 12 C 3.662613 2.938388 6.369665 2.406745 1.449420 13 C 5.013793 2.370152 4.133453 2.419435 2.855169 14 C 3.921333 4.123533 6.400145 2.821516 5.019271 15 C 1.745436 4.152769 7.837685 3.015292 4.310458 16 C 5.233189 1.352592 3.588132 3.734143 3.366621 17 C 6.249747 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245942 9.961519 4.363339 5.652094 19 C 6.540934 2.333366 2.343623 4.864353 4.393302 20 C 7.397924 4.108289 2.353728 4.133502 4.589535 21 C 5.940779 3.567637 5.813804 4.190029 1.340725 22 C 1.715843 6.005116 10.144847 5.112135 5.864787 23 C 7.495842 3.587787 1.340772 4.989370 4.890918 24 C 3.982048 7.620090 11.114148 5.148120 6.601231 25 C 7.097630 5.180883 6.301243 4.034384 2.089026 26 C 4.706722 8.722499 12.421285 6.529896 7.783264 27 C 4.968617 8.017650 11.037094 4.833413 6.602561 28 C 6.080644 9.990018 13.519647 7.444839 8.787925 29 C 6.287033 9.378357 12.253748 6.004727 7.757356 30 C 6.760106 10.285338 13.444597 7.220343 8.777235 31 C 8.191298 11.677969 14.705100 8.448449 10.014959 32 H 2.775946 2.365750 6.077565 3.304109 4.076246 33 H 3.336516 3.903172 7.419748 2.567143 2.075234 34 H 3.342398 2.315230 6.388811 3.352288 2.059572 35 H 4.387247 4.972898 6.948323 2.531354 5.200820 36 H 4.788430 3.935548 5.469944 3.112610 5.151751 37 H 3.828439 4.638643 7.093510 3.848332 5.928572 38 H 5.213320 4.583513 6.352675 0.972431 2.489899 39 H 6.456326 4.491545 4.493567 2.327630 3.852548 40 H 6.947520 2.570585 2.608060 5.835947 5.082175 41 H 8.350637 5.191191 2.597330 4.752527 5.396518 42 H 5.819446 3.141928 5.825322 4.845626 2.128204 43 H 2.452850 6.813764 11.103355 6.151728 6.680128 44 H 8.044335 6.183186 6.756158 4.635473 3.129852 45 H 4.440704 8.713816 12.665944 7.041130 8.076659 46 H 4.896772 7.383349 10.108329 3.878911 5.884832 47 H 6.781882 10.856917 14.516532 8.491930 9.724638 48 H 7.107956 9.841462 12.363956 6.144583 8.018216 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977114 2.255001 0.000000 9 N 7.611964 10.690438 12.759294 0.000000 10 C 3.201995 2.981207 4.423796 10.330268 0.000000 11 C 2.490947 4.471823 5.864102 10.044598 1.558469 12 C 3.546780 2.429836 3.603241 10.345080 1.548969 13 C 4.651256 3.361901 4.202508 11.777030 1.536031 14 C 3.033952 5.406789 6.925927 10.125829 2.553598 15 C 1.297101 4.929666 6.486101 8.868927 2.546649 16 C 5.508882 4.202374 4.384150 12.882489 2.574553 17 C 5.474630 3.648193 4.514139 12.164903 2.548105 18 C 1.379164 6.025081 7.798737 6.864970 4.409809 19 C 6.841749 5.097204 4.855250 14.181171 3.864371 20 C 6.814170 4.638017 4.972101 13.521383 3.842375 21 C 6.045383 2.199915 1.323249 12.291884 3.533639 22 C 2.313953 6.501223 7.981572 7.766928 4.790912 23 C 7.380049 5.253982 5.111421 14.447255 4.328620 24 C 2.457777 6.735005 8.664431 5.389479 5.513623 25 C 6.438994 1.321936 1.355270 11.795038 4.084958 26 C 3.735790 7.970159 9.815331 4.831764 6.816750 27 C 2.840062 6.456683 8.560211 4.832805 5.542958 28 C 4.873358 8.815538 10.740613 3.509202 7.909242 29 C 4.222724 7.469181 9.602554 3.510193 6.836726 30 C 5.068971 8.593206 10.644573 2.595227 7.918922 31 C 6.470231 9.723476 11.790504 1.159907 9.240201 32 H 3.327750 4.961738 5.978083 10.939362 2.141034 33 H 2.958339 2.719624 4.199313 9.358176 2.164171 34 H 3.984524 3.304807 3.917195 10.987787 2.197616 35 H 2.806581 5.333244 7.109612 9.343466 2.828948 36 H 4.067794 5.511724 6.830668 11.088577 2.770946 37 H 3.275190 6.411644 7.883523 10.193910 3.500335 38 H 3.767298 1.994495 4.084691 9.645673 1.934833 39 H 5.244919 3.546444 4.833562 11.460790 2.712247 40 H 7.577535 5.918627 5.380272 15.024196 4.726070 41 H 7.553711 5.223295 5.576217 13.927946 4.711129 42 H 6.370346 3.227705 2.152410 12.887568 3.924260 43 H 3.356420 7.349170 8.728592 7.731825 5.807135 44 H 7.161180 2.101089 2.150114 11.994427 4.924055 45 H 4.091000 8.427695 10.126025 5.633784 7.124795 46 H 2.470215 5.641891 7.812145 5.650901 4.739368 47 H 5.836343 9.796678 11.662171 3.491277 8.897581 48 H 4.855117 7.553202 9.741167 3.492709 7.149273 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910432 3.076883 0.000000 15 C 1.507426 2.898759 3.870193 2.494990 0.000000 16 C 3.168586 3.087744 1.393788 3.843053 4.491976 17 C 3.564831 3.640087 1.394835 3.625710 4.911127 18 C 3.672513 4.406990 5.888884 4.292907 2.217589 19 C 4.448662 4.387794 2.448884 4.865562 5.831366 20 C 4.742554 4.799639 2.438428 4.687725 6.166938 21 C 4.829143 2.528576 3.455749 6.032727 5.411975 22 C 3.915522 4.547899 6.180640 4.770636 2.436396 23 C 5.075026 5.074524 2.792690 5.195441 6.528468 24 C 4.940210 5.517405 7.019203 5.351644 3.585573 25 C 5.612377 3.474717 4.082221 6.531042 6.171325 26 C 6.159809 6.697147 8.324847 6.588085 4.722604 27 C 5.223601 5.702588 7.005821 5.439264 4.124993 28 C 7.353197 7.809816 9.421986 7.673049 5.972286 29 C 6.584905 6.972346 8.273945 6.707015 5.509738 30 C 7.536856 7.930560 9.400828 7.725755 6.302171 31 C 8.917546 9.253881 10.702393 9.039701 7.719359 32 H 1.093467 2.822016 2.633798 2.149959 2.110414 33 H 2.842460 1.091674 3.462272 4.182340 2.623365 34 H 2.745629 1.089025 2.864092 4.224503 3.068273 35 H 2.166967 4.188979 3.543369 1.090504 2.754198 36 H 2.171127 4.245854 2.706114 1.092574 3.447286 37 H 2.163814 4.705964 4.019070 1.092491 2.726413 38 H 3.224086 2.423406 2.714985 3.778772 3.754273 39 H 3.750665 3.881723 2.129998 3.627315 4.936290 40 H 5.162444 5.067571 3.424270 5.647763 6.474512 41 H 5.623028 5.708145 3.422477 5.388870 7.022416 42 H 4.986635 2.864442 3.751581 6.271681 5.566002 43 H 4.950511 5.418656 7.180140 5.814031 3.496090 44 H 6.467817 4.457815 4.880306 7.254510 7.021396 45 H 6.338995 6.915979 8.606232 6.862074 4.846497 46 H 4.579263 5.054958 6.143996 4.723185 3.723809 47 H 8.289088 8.736038 10.413646 8.629520 6.866357 48 H 7.051651 7.371567 8.509397 7.060917 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629265 6.795509 0.000000 19 C 1.383825 2.782930 7.990979 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507457 4.150116 6.834405 4.228043 4.783199 22 C 6.653994 7.279238 1.367493 8.009156 8.549079 23 C 2.365001 2.384212 8.634195 1.386009 1.384998 24 C 7.898644 7.768202 1.475717 9.252287 9.141083 25 C 4.679822 4.176686 7.309271 5.291837 4.839183 26 C 9.122460 9.132787 2.510165 10.487827 10.500065 27 C 8.070600 7.526651 2.483628 9.377318 8.904948 28 C 10.311135 10.121031 3.780564 11.669267 11.501249 29 C 9.389011 8.691888 3.763270 10.677554 10.058593 30 C 10.432059 9.925708 4.269778 11.757024 11.303130 31 C 11.779597 11.144967 5.705075 13.089573 12.511959 32 H 2.752654 3.847551 4.310250 3.981534 4.817586 33 H 4.137887 4.472830 3.614634 5.461305 5.724951 34 H 2.924117 4.162135 4.691603 4.203937 5.160128 35 H 4.569049 3.833376 4.108212 5.591156 4.990691 36 H 3.382789 3.002426 5.356046 4.169208 3.852654 37 H 4.562510 4.628521 4.322228 5.530345 5.582850 38 H 3.997700 2.875663 4.910836 5.046253 4.189735 39 H 3.350407 1.082991 6.585575 3.865882 2.145746 40 H 2.151637 3.865306 8.646205 1.082430 3.409725 41 H 3.839015 2.163343 8.900938 3.399592 1.083106 42 H 3.408155 4.635728 7.084845 4.055908 5.149391 43 H 7.571049 8.316334 2.212137 8.915904 9.573272 44 H 5.564362 4.715874 8.036222 6.059616 5.269563 45 H 9.261023 9.534273 2.740455 10.626905 10.874319 46 H 7.292869 6.555289 2.672250 8.557478 7.925281 47 H 11.250951 11.156309 4.655166 12.616714 12.534234 48 H 9.713977 8.762340 4.630497 10.948714 10.096793 21 22 23 24 25 21 C 0.000000 22 C 6.883708 0.000000 23 C 4.793974 8.842639 0.000000 24 C 7.837000 2.538236 9.782029 0.000000 25 C 2.090758 7.714228 5.337661 8.011852 0.000000 26 C 8.962258 3.032468 11.089394 1.400410 9.214459 27 C 7.904937 3.763397 9.719283 1.400180 7.717870 28 C 9.991660 4.412566 12.187476 2.421604 10.032185 29 C 9.051753 4.946524 10.949366 2.421763 8.671846 30 C 10.033030 5.208667 12.125537 2.794253 9.787170 31 C 11.264474 6.620030 13.397117 4.229573 10.866981 32 H 4.832388 4.221653 4.844503 5.693783 5.970315 33 H 3.239838 3.839510 6.111256 4.610183 3.884118 34 H 2.644988 4.512856 5.148840 5.949158 4.135966 35 H 6.342215 4.879202 5.738571 4.915879 6.512683 36 H 6.020557 5.792050 4.339998 6.411923 6.495228 37 H 6.910536 4.657980 5.956812 5.393513 7.551830 38 H 3.706186 5.655035 5.089524 5.584816 3.186864 39 H 4.601304 7.259719 3.369524 7.387646 4.190720 40 H 4.716429 8.514404 2.161245 9.971997 6.020296 41 H 5.589471 9.419014 2.144021 9.810767 5.315651 42 H 1.080335 6.930159 4.875640 8.206779 3.150129 43 H 7.622433 1.079864 9.812713 2.942945 8.518530 44 H 3.134926 8.552230 5.900741 8.602995 1.080376 45 H 9.178671 2.745574 11.343463 2.162023 9.655650 46 H 7.215439 4.024590 8.804387 2.146265 6.909507 47 H 10.891929 5.076195 13.183342 3.404404 10.994690 48 H 9.318998 5.884799 11.090360 3.404817 8.700963 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147606 8.073924 7.526058 8.390384 33 H 5.750923 4.818877 6.824303 6.056800 6.956248 34 H 7.015448 6.353498 8.222012 7.663117 8.508120 35 H 6.210142 4.757890 7.160881 5.938325 7.045169 36 H 7.669187 6.419456 8.737458 7.657818 8.733853 37 H 6.493486 5.652869 7.607461 6.899511 7.785922 38 H 6.944165 5.172130 7.784641 6.247543 7.483248 39 H 8.780644 6.968210 9.661172 8.040820 9.333616 40 H 11.149573 10.204558 12.379732 11.532029 12.556131 41 H 11.192486 9.447362 12.120984 10.522448 11.817582 42 H 9.263759 8.440917 10.375517 9.645505 10.549719 43 H 2.930441 4.299420 4.259049 5.300305 5.283875 44 H 9.809219 8.158571 10.519603 8.993325 10.147736 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270286 3.313868 0.000000 34 H 9.872229 2.594740 1.778499 0.000000 35 H 8.294499 3.058489 4.278988 4.728829 0.000000 36 H 10.021356 2.493456 4.742656 4.532182 1.775994 37 H 9.104843 2.475121 4.897102 4.856677 1.774472 38 H 8.649792 4.034889 2.569635 3.478564 3.478443 39 H 10.483950 4.302119 4.508537 4.618765 3.515523 40 H 13.915369 4.512836 6.141365 4.679015 6.467894 41 H 12.962900 5.792905 6.572437 6.160336 5.545460 42 H 11.829503 4.755450 3.633476 2.541233 6.740800 43 H 6.623982 5.157247 4.670304 5.287200 5.937311 44 H 11.132255 6.907462 4.774192 5.187607 7.119974 45 H 4.583850 6.829569 6.007274 7.069194 6.643124 46 H 4.598122 5.586613 4.273275 5.818367 3.954918 47 H 2.675286 8.948475 7.739571 9.080480 8.161412 48 H 2.675749 8.057722 6.507096 8.166198 6.183136 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977594 4.813991 0.000000 39 H 3.143479 4.684466 2.397745 0.000000 40 H 4.979115 6.186067 6.023273 4.948233 0.000000 41 H 4.515226 6.282292 4.737425 2.494677 4.297680 42 H 6.246812 7.042584 4.523114 5.258000 4.312469 43 H 6.830872 5.624820 6.643477 8.317684 9.353770 44 H 7.182738 8.308136 3.710948 4.566079 6.818841 45 H 7.950138 6.656938 7.497062 9.292687 11.200933 46 H 5.626277 5.096610 4.213198 5.940939 9.436982 47 H 9.706072 8.494131 8.831145 10.722194 13.289970 48 H 7.927307 7.346499 6.302354 8.005902 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046195 0.000000 43 H 10.462226 7.600891 0.000000 44 H 5.546838 4.165934 9.359501 0.000000 45 H 11.636220 9.358165 2.296355 10.332072 0.000000 46 H 8.423847 7.820602 4.765323 7.320334 4.294493 47 H 13.174195 11.229226 4.716385 11.492245 2.455402 48 H 10.457889 10.006440 6.316244 8.899196 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2684977438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2263696624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2821 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000376 -0.000003101 -0.000002209 2 9 0.000000279 -0.000002059 -0.000000382 3 9 -0.000000376 0.000001763 0.000000291 4 8 -0.000000219 0.000001523 0.000000573 5 7 -0.000000125 -0.000000783 0.000002703 6 7 0.000000013 -0.000000367 -0.000001313 7 7 0.000000128 0.000000319 0.000003528 8 7 0.000000202 -0.000000806 0.000005115 9 7 -0.000000497 0.000001773 -0.000000274 10 6 -0.000000066 0.000000024 0.000000299 11 6 0.000000011 -0.000000240 -0.000001685 12 6 0.000000307 -0.000001199 0.000001254 13 6 -0.000000166 0.000000662 -0.000000099 14 6 -0.000000222 0.000001008 -0.000002889 15 6 0.000000262 -0.000001123 -0.000001567 16 6 0.000000188 -0.000000545 0.000000061 17 6 -0.000000220 0.000002208 0.000000642 18 6 0.000000094 -0.000001328 -0.000001641 19 6 -0.000000059 -0.000000161 -0.000000126 20 6 -0.000000503 0.000002523 0.000000538 21 6 0.000000540 -0.000001410 0.000003800 22 6 0.000000536 -0.000002998 -0.000001844 23 6 -0.000000033 0.000001431 0.000000280 24 6 0.000000154 -0.000000735 -0.000001337 25 6 -0.000000038 0.000000425 0.000005307 26 6 0.000000287 -0.000001557 -0.000001827 27 6 -0.000000211 0.000000904 -0.000000751 28 6 -0.000000078 -0.000000995 -0.000001406 29 6 -0.000000235 0.000001418 -0.000000306 30 6 -0.000000125 0.000000661 -0.000000900 31 6 0.000000119 0.000001323 -0.000000705 32 1 0.000000218 -0.000001300 -0.000001970 33 1 0.000000235 -0.000001308 0.000001490 34 1 0.000000335 -0.000002321 0.000000928 35 1 -0.000000362 0.000001967 -0.000002433 36 1 -0.000000298 0.000001570 -0.000002784 37 1 -0.000000154 0.000000633 -0.000004055 38 1 -0.000000222 0.000001688 0.000001709 39 1 -0.000000495 0.000003007 0.000000642 40 1 0.000000196 -0.000001105 -0.000000240 41 1 -0.000000603 0.000003794 0.000000764 42 1 0.000000379 -0.000002514 0.000003334 43 1 0.000000620 -0.000003926 -0.000002065 44 1 -0.000000167 0.000001442 0.000005902 45 1 0.000000399 -0.000002751 -0.000002235 46 1 -0.000000243 0.000001478 -0.000000375 47 1 0.000000271 -0.000001597 -0.000001791 48 1 -0.000000433 0.000002686 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000060 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= -5.14D-11 DEPred=-3.34D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00220 0.00303 0.00344 0.00495 0.00608 Eigenvalues --- 0.00833 0.00987 0.01202 0.01488 0.01539 Eigenvalues --- 0.01740 0.01869 0.01961 0.02088 0.02104 Eigenvalues --- 0.02151 0.02166 0.02184 0.02196 0.02207 Eigenvalues --- 0.02210 0.02215 0.02225 0.02250 0.02263 Eigenvalues --- 0.02275 0.02285 0.02306 0.02336 0.02487 Eigenvalues --- 0.02526 0.02753 0.03041 0.03825 0.03925 Eigenvalues --- 0.04960 0.05233 0.05338 0.05546 0.05617 Eigenvalues --- 0.05692 0.05972 0.06504 0.06561 0.06936 Eigenvalues --- 0.07810 0.08273 0.08410 0.09320 0.12306 Eigenvalues --- 0.14485 0.14979 0.15317 0.15924 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16030 0.16091 0.16173 0.16401 0.17132 Eigenvalues --- 0.17720 0.19597 0.20846 0.21962 0.22074 Eigenvalues --- 0.22785 0.23075 0.23225 0.23922 0.24065 Eigenvalues --- 0.24359 0.24705 0.24856 0.25020 0.25204 Eigenvalues --- 0.25517 0.25881 0.26339 0.26890 0.27559 Eigenvalues --- 0.28694 0.29489 0.29857 0.30735 0.32048 Eigenvalues --- 0.32630 0.32802 0.33363 0.34516 0.34542 Eigenvalues --- 0.34577 0.34697 0.34772 0.34918 0.35075 Eigenvalues --- 0.35472 0.35488 0.35538 0.35641 0.35661 Eigenvalues --- 0.35691 0.35731 0.36004 0.36064 0.36234 Eigenvalues --- 0.36306 0.40431 0.41572 0.42123 0.42725 Eigenvalues --- 0.42949 0.43507 0.44262 0.45930 0.46457 Eigenvalues --- 0.46598 0.46777 0.47419 0.47801 0.47838 Eigenvalues --- 0.48144 0.49296 0.49376 0.50273 0.51881 Eigenvalues --- 0.52452 0.53533 0.54937 0.56459 0.61220 Eigenvalues --- 0.64322 0.65408 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.48114790D-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= 2.19533694D-03 Quartic linear search produced a step of -0.12750. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 -0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 -0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12245 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 0.00000 -0.00000 -0.00001 -0.00001 -2.84102 D6 -0.75540 0.00000 -0.00000 -0.00001 -0.00001 -0.75540 D7 1.35834 -0.00000 -0.00000 -0.00001 -0.00001 1.35833 D8 3.03713 0.00000 0.00000 0.00001 0.00001 3.03714 D9 0.01016 -0.00000 -0.00000 -0.00000 -0.00000 0.01016 D10 -1.02877 0.00000 0.00000 0.00001 0.00001 -1.02876 D11 1.05699 0.00000 0.00000 0.00001 0.00001 1.05701 D12 3.12068 0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97173 0.00000 0.00000 0.00002 0.00003 1.97175 D14 -2.22570 0.00000 0.00000 0.00002 0.00003 -2.22567 D15 -0.16201 0.00000 0.00000 0.00003 0.00003 -0.16198 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02862 -0.00000 -0.00000 -0.00001 -0.00001 -3.02863 D19 0.11915 -0.00000 -0.00000 -0.00001 -0.00001 0.11914 D20 -0.00626 -0.00000 -0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 -0.00000 0.00000 0.00196 D23 -3.12646 0.00000 -0.00000 0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 -0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91782 -0.00000 0.00000 0.00001 0.00001 -0.91781 D31 1.25298 0.00000 0.00000 0.00001 0.00001 1.25299 D32 -2.98442 -0.00000 0.00000 0.00001 0.00001 -2.98441 D33 -2.98851 0.00000 0.00000 0.00001 0.00001 -2.98850 D34 -0.81770 0.00000 0.00000 0.00001 0.00001 -0.81769 D35 1.22808 0.00000 0.00000 0.00001 0.00001 1.22809 D36 1.17813 0.00000 0.00000 0.00001 0.00001 1.17814 D37 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D38 -0.88847 0.00000 0.00000 0.00001 0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23164 D40 -0.85245 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95949 D42 -2.99693 -0.00000 0.00000 0.00000 0.00000 -2.99693 D43 1.20217 -0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20509 0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06857 0.00000 0.00000 0.00001 0.00001 -3.06857 D49 0.06724 0.00000 0.00000 0.00001 0.00001 0.06724 D50 1.15201 0.00000 0.00000 0.00001 0.00001 1.15202 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99536 D52 -0.96663 -0.00000 0.00000 0.00000 0.00001 -0.96663 D53 2.16917 -0.00000 0.00000 0.00000 0.00001 2.16918 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98369 -0.00000 0.00000 -0.00000 -0.00000 -0.98369 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02124 -0.00000 0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93034 0.00000 -0.00000 0.00001 0.00001 1.93034 D64 -1.22095 0.00000 -0.00000 0.00001 0.00001 -1.22094 D65 -2.17154 -0.00000 -0.00000 0.00001 0.00001 -2.17153 D66 0.96036 0.00000 -0.00000 0.00001 0.00001 0.96037 D67 -0.10450 0.00000 -0.00000 0.00001 0.00001 -0.10449 D68 3.02740 0.00000 -0.00000 0.00001 0.00001 3.02741 D69 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 -0.00000 -0.00000 -0.00000 3.13146 D71 -3.13987 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92713 -0.00000 -0.00001 0.00002 0.00001 -2.92712 D90 0.21613 -0.00000 -0.00001 0.00002 0.00001 0.21614 D91 0.22932 -0.00000 -0.00001 0.00003 0.00002 0.22933 D92 -2.91061 -0.00000 -0.00001 0.00003 0.00002 -2.91059 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 -0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 -0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11877 -0.00000 -0.00000 0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.094355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705497 2.595692 2 9 0 -3.549868 -0.990160 1.769158 3 9 0 -6.992499 -0.954788 -1.395917 4 8 0 -0.814894 0.233621 -1.268195 5 7 0 -2.115236 2.018405 0.699915 6 7 0 1.554685 -1.054360 0.250361 7 7 0 -1.846389 2.725123 -0.422528 8 7 0 -3.654831 3.571690 0.625275 9 7 0 8.629496 0.996559 -1.668701 10 6 0 -1.513367 -0.223571 -0.136416 11 6 0 -0.879277 -1.582868 0.286746 12 6 0 -1.363365 0.816525 1.001567 13 6 0 -2.998599 -0.432829 -0.467605 14 6 0 -0.818244 -2.562397 -0.889782 15 6 0 0.488382 -1.411226 0.896978 16 6 0 -3.943183 -0.800848 0.488936 17 6 0 -3.470799 -0.251705 -1.767522 18 6 0 2.657455 -0.985956 1.075779 19 6 0 -5.286568 -0.982341 0.210823 20 6 0 -4.810213 -0.423483 -2.099750 21 6 0 -3.199297 2.529222 1.301098 22 6 0 2.415493 -1.303156 2.383783 23 6 0 -5.696053 -0.785866 -1.098657 24 6 0 3.952198 -0.574303 0.499652 25 6 0 -2.796623 3.644126 -0.421143 26 6 0 5.150546 -0.725481 1.208350 27 6 0 3.987702 -0.017293 -0.784475 28 6 0 6.355416 -0.321141 0.656537 29 6 0 5.187307 0.388538 -1.347610 30 6 0 6.376839 0.239153 -0.626070 31 6 0 7.622649 0.657795 -1.202996 32 1 0 -1.531806 -1.999885 1.058739 33 1 0 -0.308664 1.079697 1.102058 34 1 0 -1.729332 0.428582 1.951064 35 1 0 -0.158115 -2.178112 -1.668083 36 1 0 -1.813805 -2.713989 -1.313571 37 1 0 -0.436509 -3.528266 -0.550796 38 1 0 -1.009721 1.181092 -1.368017 39 1 0 -2.757247 0.025069 -2.533753 40 1 0 -5.983813 -1.264714 0.989136 41 1 0 -5.164365 -0.280464 -3.113279 42 1 0 -3.607960 2.119666 2.213447 43 1 0 3.100201 -1.310041 3.218789 44 1 0 -2.865146 4.390466 -1.199278 45 1 0 5.151555 -1.173551 2.195762 46 1 0 3.060973 0.095161 -1.334466 47 1 0 7.278859 -0.442909 1.211008 48 1 0 5.206628 0.821527 -2.341270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601440 4.266524 6.292172 0.000000 5 N 5.072886 3.500416 6.084413 2.958006 0.000000 6 N 2.560173 5.326099 8.704855 3.095128 4.807527 7 N 5.961421 4.637743 6.400912 2.826078 1.353369 8 N 7.157572 4.704250 5.976140 4.774220 2.188291 9 N 9.348761 12.810263 15.745758 9.483617 11.050058 10 C 3.851400 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111415 6.371602 2.391990 3.829814 12 C 3.662618 2.938384 6.369664 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419436 2.855168 14 C 3.921330 4.123549 6.400156 2.821510 5.019270 15 C 1.745436 4.152764 7.837683 3.015298 4.310456 16 C 5.233181 1.352592 3.588132 3.734143 3.366614 17 C 6.249745 3.613817 3.610372 2.745669 3.616518 18 C 2.534641 6.245930 9.961518 4.363345 5.652082 19 C 6.540924 2.333366 2.343623 4.864353 4.393295 20 C 7.397918 4.108290 2.353728 4.133503 4.589537 21 C 5.940775 3.567637 5.813828 4.190039 1.340725 22 C 1.715843 6.005102 10.144841 5.112145 5.864783 23 C 7.495834 3.587786 1.340772 4.989370 4.890915 24 C 3.982048 7.620077 11.114150 5.148125 6.601212 25 C 7.097638 5.180869 6.301236 4.034389 2.089026 26 C 4.706722 8.722486 12.421285 6.529903 7.783252 27 C 4.968616 8.017635 11.037099 4.833412 6.602525 28 C 6.080643 9.990003 13.519649 7.444844 8.787907 29 C 6.287032 9.378341 12.253756 6.004725 7.757317 30 C 6.760105 10.285321 13.444603 7.220345 8.777205 31 C 8.191298 11.677953 14.705108 8.448450 10.014926 32 H 2.775944 2.365758 6.077559 3.304109 4.076248 33 H 3.336530 3.903169 7.419748 2.567140 2.075234 34 H 3.342395 2.315226 6.388812 3.352288 2.059572 35 H 4.387245 4.972911 6.948338 2.531348 5.200817 36 H 4.788427 3.935571 5.469957 3.112602 5.151752 37 H 3.828434 4.638660 7.093519 3.848328 5.928572 38 H 5.213334 4.583508 6.352668 0.972432 2.489900 39 H 6.456327 4.491545 4.493567 2.327632 3.852555 40 H 6.947508 2.570584 2.608060 5.835946 5.082165 41 H 8.350633 5.191191 2.597330 4.752528 5.396521 42 H 5.819435 3.141939 5.825365 4.845638 2.128205 43 H 2.452851 6.813748 11.103346 6.151738 6.680124 44 H 8.044347 6.183170 6.756141 4.635476 3.129852 45 H 4.440704 8.713804 12.665941 7.041139 8.076657 46 H 4.896771 7.383334 10.108336 3.878906 5.884787 47 H 6.781882 10.856903 14.516533 8.491936 9.724624 48 H 7.107955 9.841445 12.363967 6.144579 8.018168 6 7 8 9 10 6 N 0.000000 7 N 5.128799 0.000000 8 N 6.977103 2.255001 0.000000 9 N 7.611965 10.690418 12.759244 0.000000 10 C 3.201992 2.981201 4.423805 10.330261 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546765 2.429837 3.603241 10.345048 1.548969 13 C 4.651256 3.361886 4.202523 11.777028 1.536031 14 C 3.033957 5.406780 6.925940 10.125842 2.553598 15 C 1.297101 4.929668 6.486099 8.868928 2.546650 16 C 5.508878 4.202354 4.384156 12.882481 2.574552 17 C 5.474633 3.648181 4.514166 12.164912 2.548105 18 C 1.379164 6.025084 7.798720 6.864970 4.409807 19 C 6.841747 5.097182 4.855259 14.181168 3.864370 20 C 6.814174 4.638000 4.972130 13.521395 3.842375 21 C 6.045367 2.199915 1.323248 12.291831 3.533649 22 C 2.313953 6.501234 7.981560 7.766927 4.790913 23 C 7.380051 5.253961 5.111441 14.447261 4.328620 24 C 2.457777 6.735000 8.664405 5.389479 5.513619 25 C 6.438989 1.321936 1.355270 11.795008 4.084960 26 C 3.735789 7.970165 9.815311 4.831764 6.816748 27 C 2.840064 6.456660 8.560169 4.832805 5.542949 28 C 4.873357 8.815538 10.740585 3.509202 7.909238 29 C 4.222725 7.469155 9.602507 3.510193 6.836717 30 C 5.068972 8.593192 10.644532 2.595228 7.918916 31 C 6.470232 9.723459 11.790458 1.159907 9.240194 32 H 3.327750 4.961735 5.978091 10.939363 2.141034 33 H 2.958320 2.719630 4.199308 9.358136 2.164170 34 H 3.984504 3.304806 3.917193 10.987748 2.197616 35 H 2.806587 5.333234 7.109623 9.343481 2.828947 36 H 4.067798 5.511711 6.830686 11.088590 2.770946 37 H 3.275197 6.411636 7.883534 10.193929 3.500334 38 H 3.767303 1.994491 4.084701 9.645671 1.934833 39 H 5.244924 3.546438 4.833595 11.460804 2.712247 40 H 7.577532 5.918604 5.380275 15.024189 4.726070 41 H 7.553716 5.223281 5.576251 13.927965 4.711129 42 H 6.370326 3.227705 2.152409 12.887504 3.924275 43 H 3.356420 7.349183 8.728578 7.731822 5.807136 44 H 7.161180 2.101089 2.150113 11.994405 4.924055 45 H 4.090997 8.427711 10.126015 5.633784 7.124795 46 H 2.470218 5.641855 7.812097 5.650901 4.739356 47 H 5.836341 9.796684 11.662147 3.491277 8.897578 48 H 4.855120 7.553164 9.741110 3.492709 7.149261 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843066 4.491973 17 C 3.564828 3.640089 1.394835 3.625710 4.911127 18 C 3.672512 4.406976 5.888882 4.292910 2.217589 19 C 4.448664 4.387792 2.448884 4.865576 5.831363 20 C 4.742552 4.799641 2.438428 4.687728 6.166938 21 C 4.829150 2.528576 3.455768 6.032740 5.411970 22 C 3.915522 4.547893 6.180637 4.770637 2.436396 23 C 5.075026 5.074523 2.792690 5.195451 6.528466 24 C 4.940211 5.517384 7.019201 5.351650 3.585573 25 C 5.612379 3.474717 4.082219 6.531044 6.171327 26 C 6.159808 6.697132 8.324845 6.588086 4.722603 27 C 5.223603 5.702554 7.005818 5.439280 4.124994 28 C 7.353196 7.809796 9.421984 7.673053 5.972286 29 C 6.584907 6.972311 8.273942 6.707031 5.509739 30 C 7.536857 7.930531 9.400826 7.725765 6.302171 31 C 8.917547 9.253850 10.702391 9.039713 7.719359 32 H 1.093467 2.822022 2.633795 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182337 2.623363 34 H 2.745629 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188975 3.543376 1.090504 2.754199 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224086 2.423407 2.714981 3.778767 3.754281 39 H 3.750660 3.881726 2.129998 3.627306 4.936291 40 H 5.162447 5.067568 3.424270 5.647779 6.474508 41 H 5.623025 5.708147 3.422477 5.388870 7.022416 42 H 4.986647 2.864443 3.751611 6.271702 5.565995 43 H 4.950511 5.418651 7.180137 5.814032 3.496090 44 H 6.467817 4.457815 4.880300 7.254508 7.021400 45 H 6.338992 6.915973 8.606231 6.862068 4.846495 46 H 4.579266 5.054917 6.143992 4.723207 3.723811 47 H 8.289087 8.736022 10.413645 8.629521 6.866356 48 H 7.051654 7.371526 8.509394 7.060938 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795512 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507469 4.150144 6.834383 4.228058 4.783229 22 C 6.653985 7.279239 1.367493 8.009146 8.549077 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898637 7.768206 1.475717 9.252282 9.141088 25 C 4.679812 4.176691 7.309268 5.291825 4.839185 26 C 9.122453 9.132791 2.510165 10.487821 10.500070 27 C 8.070593 7.526657 2.483628 9.377315 8.904957 28 C 10.311128 10.121037 3.780564 11.669261 11.501255 29 C 9.389004 8.691895 3.763270 10.677551 10.058604 30 C 10.432051 9.925716 4.269778 11.757020 11.303140 31 C 11.779590 11.144975 5.705075 13.089569 12.511970 32 H 2.752654 3.847542 4.310249 3.981532 4.817577 33 H 4.137885 4.472831 3.614618 5.461303 5.724952 34 H 2.924116 4.162137 4.691581 4.203936 5.160130 35 H 4.569062 3.833381 4.108216 5.591171 4.990700 36 H 3.382808 3.002423 5.356049 4.169229 3.852656 37 H 4.562523 4.628519 4.322233 5.530359 5.582851 38 H 3.997694 2.875659 4.910846 5.046247 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408183 4.635766 7.084814 4.055943 5.149436 43 H 7.571039 8.316334 2.212137 8.915893 9.573270 44 H 5.564348 4.715873 8.036225 6.059598 5.269557 45 H 9.261016 9.534276 2.740455 10.626898 10.874321 46 H 7.292861 6.555296 2.672250 8.557475 7.925290 47 H 11.250944 11.156315 4.655166 12.616708 12.534240 48 H 9.713969 8.762348 4.630497 10.948712 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836968 2.538235 9.782029 0.000000 25 C 2.090758 7.714231 5.337654 8.011841 0.000000 26 C 8.962231 3.032469 11.089393 1.400410 9.214457 27 C 7.904892 3.763396 9.719286 1.400180 7.717841 28 C 9.991626 4.412565 12.187477 2.421604 10.032176 29 C 9.051703 4.946522 10.949371 2.421763 8.671813 30 C 10.032985 5.208666 12.125540 2.794253 9.787147 31 C 11.264424 6.620029 13.397122 4.229573 10.866955 32 H 4.832399 4.221652 4.844497 5.693783 5.970316 33 H 3.239831 3.839509 6.111255 4.610157 3.884119 34 H 2.644985 4.512840 5.148841 5.949130 4.135965 35 H 6.342225 4.879203 5.738585 4.915887 6.512683 36 H 6.020577 5.792050 4.340011 6.411929 6.495229 37 H 6.910548 4.657981 5.956821 5.393522 7.551831 38 H 3.706194 5.655049 5.089517 5.584822 3.186868 39 H 4.601334 7.259724 3.369524 7.387655 4.190734 40 H 4.716439 8.514391 2.161245 9.971989 6.020280 41 H 5.589504 9.419015 2.144021 9.810776 5.315657 42 H 1.080335 6.930130 4.875683 8.206737 3.150129 43 H 7.622412 1.079864 9.812705 2.942944 8.518533 44 H 3.134926 8.552239 5.900726 8.602992 1.080376 45 H 9.178654 2.745576 11.343461 2.162023 9.655658 46 H 7.215389 4.024588 8.804392 2.146265 6.909468 47 H 10.891898 5.076195 13.183343 3.404404 10.994686 48 H 9.318940 5.884798 11.090367 3.404816 8.700918 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526059 8.390384 33 H 5.750908 4.818833 6.824280 6.056754 6.956212 34 H 7.015426 6.353460 8.221985 7.663077 8.508085 35 H 6.210143 4.757909 7.160886 5.938344 7.045181 36 H 7.669188 6.419470 8.737461 7.657833 8.733863 37 H 6.493487 5.652891 7.607467 6.899534 7.785937 38 H 6.944176 5.172125 7.784649 6.247537 7.483248 39 H 8.780653 6.968221 9.661183 8.040833 9.333629 40 H 11.149564 10.204551 12.379723 11.532023 12.556123 41 H 11.192494 9.447376 12.120995 10.522465 11.817597 42 H 9.263720 8.440865 10.375470 9.645447 10.549663 43 H 2.930442 4.299417 4.259049 5.300301 5.283873 44 H 9.809226 8.158549 10.519603 8.993299 10.147722 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270248 3.313876 0.000000 34 H 9.872192 2.594747 1.778499 0.000000 35 H 8.294514 3.058489 4.278979 4.728826 0.000000 36 H 10.021369 2.493456 4.742654 4.532188 1.775994 37 H 9.104861 2.475122 4.897100 4.856679 1.774471 38 H 8.649791 4.034890 2.569637 3.478565 3.478437 39 H 10.483964 4.302109 4.508539 4.618768 3.515520 40 H 13.915362 4.512835 6.141362 4.679013 6.467911 41 H 12.962918 5.792895 6.572438 6.160339 5.545467 42 H 11.829443 4.755466 3.633466 2.541231 6.740816 43 H 6.623980 5.157246 4.670306 5.287184 5.937313 44 H 11.132237 6.907461 4.774195 5.187606 7.119972 45 H 4.583850 6.829566 6.007271 7.069180 6.643119 46 H 4.598122 5.586615 4.273220 5.818324 3.954945 47 H 2.675286 8.948474 7.739554 9.080456 8.161414 48 H 2.675750 8.057724 6.507042 8.166154 6.183161 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813987 0.000000 39 H 3.143464 4.684457 2.397744 0.000000 40 H 4.979139 6.186084 6.023266 4.948233 0.000000 41 H 4.515224 6.282289 4.737421 2.494678 4.297680 42 H 6.246845 7.042604 4.523124 5.258038 4.312498 43 H 6.830872 5.624821 6.643492 8.317690 9.353754 44 H 7.182734 8.308135 3.710951 4.566087 6.818819 45 H 7.950133 6.656930 7.497078 9.292694 11.200923 46 H 5.626298 5.096640 4.213184 5.940950 9.436977 47 H 9.706073 8.494132 8.831156 10.722205 13.289961 48 H 7.927328 7.346529 6.302340 8.005917 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462226 7.600856 0.000000 44 H 5.546836 4.165933 9.359512 0.000000 45 H 11.636225 9.358135 2.296360 10.332089 0.000000 46 H 8.423862 7.820548 4.765319 7.320301 4.294493 47 H 13.174205 11.229181 4.716385 11.492251 2.455402 48 H 10.457909 10.006376 6.316240 8.899157 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689103440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267822861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3470 3240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000455 -0.000003122 -0.000002046 2 9 0.000000323 -0.000002076 -0.000000414 3 9 -0.000000321 0.000001770 0.000000295 4 8 -0.000000280 0.000001536 0.000000462 5 7 0.000000161 -0.000000950 0.000003208 6 7 -0.000000019 -0.000000391 -0.000001406 7 7 0.000000136 0.000000593 0.000003749 8 7 0.000000214 -0.000000806 0.000004904 9 7 -0.000000365 0.000001764 -0.000000347 10 6 -0.000000018 0.000000153 0.000000172 11 6 0.000000021 -0.000000378 -0.000001555 12 6 0.000000191 -0.000001175 0.000001312 13 6 -0.000000154 0.000000553 0.000000177 14 6 -0.000000208 0.000001057 -0.000002806 15 6 0.000000200 -0.000001074 -0.000001769 16 6 0.000000092 -0.000000504 -0.000000197 17 6 -0.000000275 0.000002147 0.000000558 18 6 0.000000092 -0.000001307 -0.000001600 19 6 0.000000082 -0.000000187 -0.000000019 20 6 -0.000000405 0.000002574 0.000000483 21 6 0.000000343 -0.000001541 0.000003656 22 6 0.000000505 -0.000002983 -0.000001882 23 6 -0.000000216 0.000001359 0.000000331 24 6 0.000000109 -0.000000700 -0.000001366 25 6 -0.000000249 0.000000731 0.000005067 26 6 0.000000254 -0.000001497 -0.000001709 27 6 -0.000000144 0.000000785 -0.000000729 28 6 0.000000133 -0.000000969 -0.000001401 29 6 -0.000000337 0.000001464 -0.000000457 30 6 -0.000000256 0.000000546 -0.000000777 31 6 0.000000072 0.000001379 -0.000000672 32 1 0.000000212 -0.000001293 -0.000002005 33 1 0.000000237 -0.000001341 0.000001466 34 1 0.000000395 -0.000002317 0.000000915 35 1 -0.000000361 0.000001957 -0.000002448 36 1 -0.000000299 0.000001579 -0.000002795 37 1 -0.000000177 0.000000627 -0.000004024 38 1 -0.000000213 0.000001589 0.000001697 39 1 -0.000000442 0.000003092 0.000000681 40 1 0.000000175 -0.000001117 -0.000000263 41 1 -0.000000617 0.000003801 0.000000745 42 1 0.000000459 -0.000002627 0.000003315 43 1 0.000000615 -0.000003953 -0.000002057 44 1 -0.000000101 0.000001435 0.000005922 45 1 0.000000391 -0.000002747 -0.000002259 46 1 -0.000000238 0.000001505 -0.000000351 47 1 0.000000237 -0.000001605 -0.000001828 48 1 -0.000000411 0.000002667 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000060 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= -2.50D-11 DEPred=-1.09D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00278 0.00307 0.00530 0.00631 Eigenvalues --- 0.00835 0.00990 0.01227 0.01485 0.01545 Eigenvalues --- 0.01720 0.01861 0.01963 0.02087 0.02104 Eigenvalues --- 0.02151 0.02166 0.02184 0.02196 0.02206 Eigenvalues --- 0.02210 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02274 0.02285 0.02308 0.02333 0.02483 Eigenvalues --- 0.02520 0.02749 0.03021 0.03829 0.03917 Eigenvalues --- 0.04956 0.05282 0.05389 0.05565 0.05618 Eigenvalues --- 0.05696 0.05960 0.06498 0.06567 0.06874 Eigenvalues --- 0.07810 0.08293 0.08456 0.09325 0.12370 Eigenvalues --- 0.14457 0.15035 0.15363 0.15924 0.15990 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16032 0.16103 0.16176 0.16410 0.17105 Eigenvalues --- 0.17662 0.19688 0.20684 0.21972 0.22123 Eigenvalues --- 0.22808 0.23086 0.23240 0.23936 0.24050 Eigenvalues --- 0.24359 0.24696 0.24854 0.25017 0.25238 Eigenvalues --- 0.25550 0.25881 0.26378 0.26882 0.27588 Eigenvalues --- 0.28693 0.29518 0.29848 0.30731 0.32049 Eigenvalues --- 0.32606 0.32937 0.33546 0.34519 0.34539 Eigenvalues --- 0.34572 0.34694 0.34810 0.34920 0.35075 Eigenvalues --- 0.35482 0.35488 0.35541 0.35644 0.35680 Eigenvalues --- 0.35701 0.35751 0.36008 0.36073 0.36253 Eigenvalues --- 0.36336 0.40608 0.41632 0.42139 0.42731 Eigenvalues --- 0.42960 0.43494 0.44229 0.45915 0.46521 Eigenvalues --- 0.46733 0.46831 0.47474 0.47798 0.47920 Eigenvalues --- 0.48120 0.49294 0.49457 0.50311 0.52066 Eigenvalues --- 0.52466 0.53535 0.55065 0.56422 0.61205 Eigenvalues --- 0.64341 0.65561 1.28781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.48585718D-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= 2.12454004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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2.11111 A59 2.25094 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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-0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000064 0.000004 NO Predicted change in Energy=-5.006148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761012 -1.705455 2.595702 2 9 0 -3.549884 -0.990193 1.769139 3 9 0 -6.992476 -0.954798 -1.395977 4 8 0 -0.814885 0.233668 -1.268157 5 7 0 -2.115267 2.018409 0.699969 6 7 0 1.554694 -1.054348 0.250363 7 7 0 -1.846399 2.725160 -0.422449 8 7 0 -3.654916 3.571640 0.625296 9 7 0 8.629518 0.996465 -1.668758 10 6 0 -1.513367 -0.223548 -0.136394 11 6 0 -0.879270 -1.582846 0.286755 12 6 0 -1.363388 0.816532 1.001608 13 6 0 -2.998594 -0.432814 -0.467605 14 6 0 -0.818233 -2.562364 -0.889781 15 6 0 0.488389 -1.411202 0.896986 16 6 0 -3.943185 -0.800862 0.488916 17 6 0 -3.470779 -0.251670 -1.767525 18 6 0 2.657464 -0.985938 1.075779 19 6 0 -5.286565 -0.982364 0.210784 20 6 0 -4.810187 -0.423455 -2.099773 21 6 0 -3.199374 2.529173 1.301115 22 6 0 2.415502 -1.303122 2.383788 23 6 0 -5.696036 -0.785867 -1.098699 24 6 0 3.952210 -0.574303 0.499644 25 6 0 -2.796667 3.644129 -0.421084 26 6 0 5.150550 -0.725407 1.208373 27 6 0 3.987725 -0.017390 -0.784526 28 6 0 6.355422 -0.321089 0.656547 29 6 0 5.187333 0.388417 -1.347673 30 6 0 6.376856 0.239106 -0.626103 31 6 0 7.622668 0.657722 -1.203042 32 1 0 -1.531797 -1.999872 1.058745 33 1 0 -0.308690 1.079712 1.102113 34 1 0 -1.729357 0.428569 1.951096 35 1 0 -0.158103 -2.178072 -1.668078 36 1 0 -1.813793 -2.713956 -1.313573 37 1 0 -0.436497 -3.528235 -0.550802 38 1 0 -1.009715 1.181139 -1.367966 39 1 0 -2.757221 0.025127 -2.533741 40 1 0 -5.983817 -1.264759 0.989081 41 1 0 -5.164327 -0.280420 -3.113304 42 1 0 -3.608058 2.119582 2.213439 43 1 0 3.100210 -1.310006 3.218794 44 1 0 -2.865182 4.390483 -1.199205 45 1 0 5.151551 -1.173397 2.195820 46 1 0 3.061004 0.095007 -1.334539 47 1 0 7.278858 -0.442799 1.211043 48 1 0 5.206662 0.821329 -2.341366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752917 4.676607 0.000000 4 O 4.601419 4.266524 6.292171 0.000000 5 N 5.072864 3.500419 6.084415 2.958009 0.000000 6 N 2.560173 5.326115 8.704852 3.095124 4.807556 7 N 5.961391 4.637755 6.400933 2.826089 1.353370 8 N 7.157559 4.704224 5.976076 4.774202 2.188292 9 N 9.348764 12.810299 15.745746 9.483621 11.050142 10 C 3.851390 2.892439 5.669383 1.406347 2.467419 11 C 2.834925 3.111411 6.371602 2.391990 3.829813 12 C 3.662598 2.938388 6.369667 2.406745 1.449420 13 C 5.013791 2.370152 4.133453 2.419435 2.855169 14 C 3.921340 4.123530 6.400138 2.821520 5.019271 15 C 1.745436 4.152776 7.837685 3.015288 4.310461 16 C 5.233193 1.352592 3.588132 3.734143 3.366618 17 C 6.249744 3.613817 3.610372 2.745668 3.616517 18 C 2.534641 6.245953 9.961520 4.363333 5.652105 19 C 6.540939 2.333366 2.343623 4.864353 4.393298 20 C 7.397924 4.108289 2.353728 4.133502 4.589537 21 C 5.940765 3.567610 5.813775 4.190023 1.340725 22 C 1.715843 6.005126 10.144850 5.112125 5.864783 23 C 7.495846 3.587787 1.340771 4.989369 4.890918 24 C 3.982049 7.620104 11.114148 5.148119 6.601254 25 C 7.097614 5.180864 6.301219 4.034382 2.089026 26 C 4.706721 8.722506 12.421285 6.529888 7.783257 27 C 4.968620 8.017674 11.037093 4.833425 6.602630 28 C 6.080643 9.990027 13.519646 7.444833 8.787930 29 C 6.287036 9.378381 12.253746 6.004738 7.757427 30 C 6.760108 10.285355 13.444595 7.220346 8.777274 31 C 8.191300 11.677988 14.705097 8.448453 10.015004 32 H 2.775949 2.365753 6.077569 3.304109 4.076241 33 H 3.336500 3.903175 7.419749 2.567139 2.075233 34 H 3.342382 2.315234 6.388820 3.352289 2.059572 35 H 4.387250 4.972897 6.948316 2.531361 5.200826 36 H 4.788437 3.935541 5.469934 3.112614 5.151749 37 H 3.828452 4.638638 7.093501 3.848336 5.928571 38 H 5.213307 4.583511 6.352671 0.972431 2.489904 39 H 6.456320 4.491545 4.493567 2.327630 3.852552 40 H 6.947530 2.570586 2.608058 5.835947 5.082171 41 H 8.350637 5.191191 2.597330 4.752526 5.396521 42 H 5.819434 3.141892 5.825288 4.845617 2.128204 43 H 2.452849 6.813774 11.103359 6.151717 6.680121 44 H 8.044320 6.183168 6.756131 4.635471 3.129852 45 H 4.440701 8.713816 12.665946 7.041117 8.076623 46 H 4.896777 7.383381 10.108329 3.878936 5.884936 47 H 6.781880 10.856922 14.516531 8.491920 9.724625 48 H 7.107960 9.841492 12.363953 6.144603 8.018314 6 7 8 9 10 6 N 0.000000 7 N 5.128819 0.000000 8 N 6.977132 2.255002 0.000000 9 N 7.611964 10.690487 12.759370 0.000000 10 C 3.202000 2.981210 4.423783 10.330280 0.000000 11 C 2.490946 4.471825 5.864089 10.044597 1.558469 12 C 3.546795 2.429836 3.603240 10.345114 1.548970 13 C 4.651259 3.361903 4.202480 11.777036 1.536031 14 C 3.033945 5.406795 6.925910 10.125812 2.553599 15 C 1.297101 4.929668 6.486101 8.868928 2.546649 16 C 5.508887 4.202372 4.384115 12.882500 2.574553 17 C 5.474627 3.648198 4.514110 12.164899 2.548105 18 C 1.379164 6.025090 7.798756 6.864971 4.409811 19 C 6.841752 5.097201 4.855208 14.181178 3.864370 20 C 6.814167 4.638020 4.972065 13.521376 3.842375 21 C 6.045400 2.199915 1.323248 12.291949 3.533628 22 C 2.313953 6.501216 7.981577 7.766931 4.790909 23 C 7.380049 5.253982 5.111379 14.447254 4.328620 24 C 2.457777 6.735026 8.664467 5.389479 5.513629 25 C 6.439011 1.321936 1.355270 11.795105 4.084952 26 C 3.735795 7.970149 9.815336 4.831764 6.816748 27 C 2.840056 6.456755 8.560298 4.832805 5.542977 28 C 4.873361 8.815540 10.740633 3.509202 7.909242 29 C 4.222719 7.469256 9.602650 3.510193 6.836744 30 C 5.068971 8.593245 10.644634 2.595228 7.918932 31 C 6.470231 9.723521 11.790575 1.159907 9.240212 32 H 3.327750 4.961737 5.978064 10.939361 2.141033 33 H 2.958359 2.719621 4.199320 9.358216 2.164170 34 H 3.984536 3.304807 3.917195 10.987818 2.197618 35 H 2.806572 5.333256 7.109603 9.343445 2.828951 36 H 4.067788 5.511728 6.830641 11.088558 2.770945 37 H 3.275183 6.411649 7.883505 10.193888 3.500335 38 H 3.767305 1.994503 4.084688 9.645693 1.934833 39 H 5.244913 3.546453 4.833542 11.460781 2.712247 40 H 7.577541 5.918623 5.380230 15.024207 4.726070 41 H 7.553706 5.223299 5.576183 13.927933 4.711129 42 H 6.370361 3.227705 2.152410 12.887634 3.924246 43 H 3.356420 7.349160 8.728598 7.731832 5.807130 44 H 7.161197 2.101088 2.150114 11.994497 4.924049 45 H 4.091009 8.427656 10.125996 5.633783 7.124786 46 H 2.470203 5.642004 7.812267 5.650901 4.739398 47 H 5.836348 9.796662 11.662172 3.491277 8.897577 48 H 4.855111 7.553309 9.741297 3.492709 7.149298 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910433 3.076880 0.000000 15 C 1.507427 2.898761 3.870193 2.494989 0.000000 16 C 3.168587 3.087745 1.393788 3.843049 4.491980 17 C 3.564830 3.640089 1.394835 3.625706 4.911124 18 C 3.672512 4.406999 5.888885 4.292903 2.217590 19 C 4.448662 4.387796 2.448883 4.865556 5.831369 20 C 4.742553 4.799642 2.438428 4.687719 6.166937 21 C 4.829131 2.528575 3.455727 6.032712 5.411975 22 C 3.915522 4.547895 6.180639 4.770638 2.436396 23 C 5.075026 5.074526 2.792691 5.195435 6.528469 24 C 4.940210 5.517424 7.019206 5.351637 3.585573 25 C 5.612371 3.474716 4.082206 6.531036 6.171326 26 C 6.159814 6.697141 8.324845 6.588098 4.722608 27 C 5.223595 5.702641 7.005831 5.439229 4.124991 28 C 7.353200 7.809819 9.421986 7.673055 5.972289 29 C 6.584900 6.972399 8.273955 6.706981 5.509736 30 C 7.536855 7.930589 9.400833 7.725741 6.302171 31 C 8.917544 9.253913 10.702399 9.039685 7.719359 32 H 1.093467 2.822013 2.633801 2.149959 2.110415 33 H 2.842462 1.091674 3.462273 4.182344 2.623369 34 H 2.745627 1.089025 2.864098 4.224501 3.068274 35 H 2.166967 4.188984 3.543367 1.090504 2.754195 36 H 2.171127 4.245853 2.706108 1.092574 3.447286 37 H 2.163813 4.705964 4.019066 1.092491 2.726414 38 H 3.224086 2.423408 2.714983 3.778775 3.754271 39 H 3.750663 3.881725 2.129998 3.627312 4.936285 40 H 5.162445 5.067573 3.424270 5.647757 6.474518 41 H 5.623027 5.708148 3.422477 5.388864 7.022414 42 H 4.986619 2.864441 3.751556 6.271660 5.566000 43 H 4.950510 5.418650 7.180139 5.814033 3.496089 44 H 6.467812 4.457813 4.880291 7.254504 7.021396 45 H 6.339005 6.915951 8.606228 6.862106 4.846504 46 H 4.579251 5.055039 6.144012 4.723125 3.723804 47 H 8.289094 8.736028 10.413644 8.629537 6.866361 48 H 7.051641 7.371638 8.509411 7.060867 6.142737 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629271 6.795505 0.000000 19 C 1.383824 2.782930 7.990984 0.000000 20 C 2.755983 1.390652 8.134269 2.424456 0.000000 21 C 3.507428 4.150096 6.834423 4.228012 4.783176 22 C 6.653999 7.279234 1.367493 8.009161 8.549077 23 C 2.365001 2.384212 8.634196 1.386009 1.384998 24 C 7.898652 7.768198 1.475717 9.252292 9.141079 25 C 4.679802 4.176671 7.309286 5.291813 4.839163 26 C 9.122463 9.132782 2.510166 10.487830 10.500061 27 C 8.070615 7.526650 2.483629 9.377328 8.904944 28 C 10.311140 10.121026 3.780565 11.669270 11.501244 29 C 9.389026 8.691886 3.763271 10.677564 10.058588 30 C 10.432069 9.925705 4.269779 11.757030 11.303125 31 C 11.779608 11.144963 5.705076 13.089579 12.511953 32 H 2.752657 3.847553 4.310251 3.981538 4.817589 33 H 4.137889 4.472830 3.614647 5.461307 5.724951 34 H 2.924125 4.162141 4.691610 4.203944 5.160136 35 H 4.569046 3.833372 4.108205 5.591151 4.990685 36 H 3.382781 3.002420 5.356042 4.169199 3.852646 37 H 4.562504 4.628517 4.322225 5.530338 5.582844 38 H 3.997698 2.875660 4.910837 5.046250 4.189731 39 H 3.350407 1.082991 6.585568 3.865881 2.145746 40 H 2.151638 3.865306 8.646213 1.082430 3.409724 41 H 3.839016 2.163344 8.900932 3.399592 1.083107 42 H 3.408120 4.635705 7.084863 4.055871 5.149364 43 H 7.571055 8.316330 2.212138 8.915910 9.573270 44 H 5.564343 4.715858 8.036235 6.059592 5.269542 45 H 9.261023 9.534268 2.740457 10.626906 10.874317 46 H 7.292889 6.555291 2.672250 8.557491 7.925278 47 H 11.250953 11.156303 4.655167 12.616715 12.534229 48 H 9.713996 8.762340 4.630497 10.948726 10.096788 21 22 23 24 25 21 C 0.000000 22 C 6.883712 0.000000 23 C 4.793946 8.842641 0.000000 24 C 7.837032 2.538237 9.782029 0.000000 25 C 2.090758 7.714227 5.337637 8.011881 0.000000 26 C 8.962261 3.032465 11.089394 1.400410 9.214457 27 C 7.905016 3.763403 9.719285 1.400180 7.717952 28 C 9.991676 4.412564 12.187475 2.421604 10.032197 29 C 9.051838 4.946529 10.949367 2.421763 8.671936 30 C 10.033083 5.208669 12.125536 2.794253 9.787223 31 C 11.264534 6.620033 13.397116 4.229573 10.867043 32 H 4.832371 4.221655 4.844507 5.693784 5.970304 33 H 3.239845 3.839506 6.111256 4.610206 3.884120 34 H 2.644989 4.512852 5.148849 5.949174 4.135966 35 H 6.342208 4.879200 5.738565 4.915868 6.512683 36 H 6.020534 5.792052 4.339989 6.411915 6.495215 37 H 6.910520 4.657987 5.956805 5.393505 7.551823 38 H 3.706183 5.655026 5.089520 5.584823 3.186864 39 H 4.601290 7.259710 3.369524 7.387638 4.190710 40 H 4.716398 8.514414 2.161245 9.972006 6.020272 41 H 5.589450 9.419010 2.144021 9.810760 5.315633 42 H 1.080335 6.930165 4.875607 8.206812 3.150129 43 H 7.622437 1.079864 9.812716 2.942947 8.518528 44 H 3.134926 8.552227 5.900715 8.603024 1.080376 45 H 9.178642 2.745565 11.343464 2.162024 9.655615 46 H 7.215550 4.024598 8.804391 2.146264 6.909629 47 H 10.891927 5.076192 13.183341 3.404405 10.994682 48 H 9.319112 5.884806 11.090362 3.404817 8.701089 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804441 6.147602 8.073928 7.526053 8.390383 33 H 5.750917 4.818944 6.824307 6.056864 6.956283 34 H 7.015441 6.353545 8.222013 7.663165 8.508146 35 H 6.210153 4.757846 7.160885 5.938283 7.045150 36 H 7.669199 6.419422 8.737463 7.657783 8.733837 37 H 6.493507 5.652822 7.607473 6.899465 7.785904 38 H 6.944156 5.172165 7.784639 6.247578 7.483263 39 H 8.780635 6.968204 9.661163 8.040813 9.333608 40 H 11.149579 10.204571 12.379739 11.532043 12.556141 41 H 11.192480 9.447352 12.120976 10.522436 11.817571 42 H 9.263764 8.440993 10.375535 9.645587 10.549773 43 H 2.930434 4.299431 4.259046 5.300315 5.283880 44 H 9.809216 8.158655 10.519614 8.993419 10.147790 45 H 1.084319 3.401955 2.131923 3.872581 3.385230 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157246 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797077 0.000000 33 H 8.270324 3.313867 0.000000 34 H 9.872258 2.594734 1.778499 0.000000 35 H 8.294479 3.058489 4.278994 4.728831 0.000000 36 H 10.021339 2.493457 4.742657 4.532180 1.775994 37 H 9.104823 2.475119 4.897105 4.856673 1.774472 38 H 8.649810 4.034889 2.569633 3.478566 3.478449 39 H 10.483942 4.302121 4.508535 4.618770 3.515519 40 H 13.915379 4.512840 6.141368 4.679024 6.467889 41 H 12.962888 5.792908 6.572436 6.160344 5.545453 42 H 11.829564 4.755426 3.633484 2.541233 6.740786 43 H 6.623988 5.157248 4.670299 5.287193 5.937310 44 H 11.132319 6.907452 4.774193 5.187607 7.119975 45 H 4.583849 6.829579 6.007240 7.069164 6.643155 46 H 4.598122 5.586604 4.273377 5.818438 3.954843 47 H 2.675287 8.948481 7.739560 9.080468 8.161427 48 H 2.675750 8.057714 6.507182 8.166263 6.183076 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977595 4.813994 0.000000 39 H 3.143476 4.684463 2.397743 0.000000 40 H 4.979105 6.186059 6.023270 4.948233 0.000000 41 H 4.515220 6.282285 4.737421 2.494677 4.297680 42 H 6.246782 7.042561 4.523110 5.257984 4.312430 43 H 6.830874 5.624827 6.643467 8.317676 9.353780 44 H 7.182726 8.308131 3.710947 4.566068 6.818816 45 H 7.950169 6.656987 7.497041 9.292679 11.200937 46 H 5.626220 5.096532 4.213259 5.940935 9.436999 47 H 9.706088 8.494158 8.831133 10.722185 13.289975 48 H 7.927256 7.346433 6.302406 8.005896 11.860458 41 42 43 44 45 41 H 0.000000 42 H 6.046171 0.000000 43 H 10.462222 7.600899 0.000000 44 H 5.546817 4.165933 9.359497 0.000000 45 H 11.636218 9.358139 2.296332 10.332036 0.000000 46 H 8.423836 7.820706 4.765337 7.320458 4.294493 47 H 13.174187 11.229227 4.716377 11.492235 2.455401 48 H 10.457875 10.006548 6.316258 8.899329 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833546 0.0627580 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686323782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265042313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000289 -0.000003074 -0.000002198 2 9 0.000000292 -0.000002101 -0.000000166 3 9 -0.000000551 0.000001763 0.000000200 4 8 -0.000000255 0.000001568 0.000000628 5 7 -0.000000644 -0.000000703 0.000002596 6 7 -0.000000229 -0.000000521 -0.000001084 7 7 -0.000000084 0.000000232 0.000003466 8 7 0.000000593 -0.000000773 0.000005101 9 7 -0.000000659 0.000001708 -0.000000207 10 6 -0.000000031 0.000000044 0.000000373 11 6 0.000000108 -0.000000224 -0.000001751 12 6 0.000000546 -0.000001304 0.000001065 13 6 -0.000000221 0.000000623 0.000000207 14 6 -0.000000265 0.000001091 -0.000002795 15 6 0.000000396 -0.000001006 -0.000001780 16 6 0.000000638 -0.000000401 -0.000000114 17 6 -0.000000393 0.000002293 0.000000385 18 6 0.000000370 -0.000001207 -0.000001464 19 6 -0.000000667 -0.000000186 -0.000000551 20 6 -0.000000383 0.000002520 0.000000514 21 6 0.000000662 -0.000001559 0.000003920 22 6 0.000000491 -0.000003026 -0.000001968 23 6 0.000000296 0.000001380 0.000000706 24 6 0.000000187 -0.000000821 -0.000001388 25 6 0.000000071 0.000000460 0.000005192 26 6 0.000000180 -0.000001433 -0.000002018 27 6 -0.000000155 0.000000858 -0.000000593 28 6 -0.000000195 -0.000000864 -0.000001864 29 6 0.000000008 0.000001376 -0.000000111 30 6 -0.000000099 0.000000605 -0.000000771 31 6 0.000000143 0.000001363 -0.000000737 32 1 0.000000205 -0.000001403 -0.000001873 33 1 0.000000287 -0.000001278 0.000001524 34 1 0.000000244 -0.000002349 0.000000940 35 1 -0.000000374 0.000001959 -0.000002424 36 1 -0.000000338 0.000001528 -0.000002828 37 1 -0.000000106 0.000000607 -0.000004115 38 1 -0.000000144 0.000001741 0.000001745 39 1 -0.000000542 0.000002991 0.000000660 40 1 0.000000300 -0.000001092 -0.000000188 41 1 -0.000000583 0.000003787 0.000000826 42 1 0.000000274 -0.000002542 0.000003350 43 1 0.000000644 -0.000003897 -0.000002080 44 1 -0.000000232 0.000001491 0.000005913 45 1 0.000000407 -0.000002853 -0.000002152 46 1 -0.000000311 0.000001530 -0.000000400 47 1 0.000000264 -0.000001636 -0.000001796 48 1 -0.000000434 0.000002734 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001636 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 0.000000123 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= 1.21D-10 DEPred=-5.01D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00219 0.00305 0.00352 0.00478 0.00610 Eigenvalues --- 0.00827 0.00995 0.01186 0.01489 0.01540 Eigenvalues --- 0.01724 0.01865 0.01964 0.02087 0.02104 Eigenvalues --- 0.02151 0.02166 0.02176 0.02195 0.02206 Eigenvalues --- 0.02211 0.02216 0.02224 0.02250 0.02263 Eigenvalues --- 0.02274 0.02285 0.02307 0.02334 0.02478 Eigenvalues --- 0.02519 0.02751 0.03020 0.03847 0.03917 Eigenvalues --- 0.04960 0.05263 0.05357 0.05541 0.05617 Eigenvalues --- 0.05695 0.05970 0.06502 0.06579 0.06916 Eigenvalues --- 0.07808 0.08298 0.08354 0.09329 0.12317 Eigenvalues --- 0.14522 0.14976 0.15306 0.15940 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16033 0.16111 0.16177 0.16383 0.17127 Eigenvalues --- 0.17646 0.19597 0.20658 0.21974 0.22118 Eigenvalues --- 0.22797 0.23159 0.23289 0.23907 0.24058 Eigenvalues --- 0.24361 0.24717 0.24854 0.25021 0.25224 Eigenvalues --- 0.25590 0.25888 0.26362 0.26900 0.27570 Eigenvalues --- 0.28662 0.29500 0.29832 0.30896 0.32052 Eigenvalues --- 0.32595 0.33061 0.33263 0.34517 0.34525 Eigenvalues --- 0.34544 0.34696 0.34728 0.34909 0.35105 Eigenvalues --- 0.35478 0.35489 0.35551 0.35650 0.35679 Eigenvalues --- 0.35725 0.35738 0.36009 0.36069 0.36221 Eigenvalues --- 0.36307 0.40399 0.41553 0.42111 0.42713 Eigenvalues --- 0.43092 0.43494 0.44503 0.45990 0.46470 Eigenvalues --- 0.46598 0.46816 0.47503 0.47810 0.47857 Eigenvalues --- 0.48167 0.49302 0.49627 0.50335 0.52087 Eigenvalues --- 0.52459 0.53545 0.54977 0.56407 0.61149 Eigenvalues --- 0.64300 0.65264 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.24605973D-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: 0.43965 0.56035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.171673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705479 2.595695 2 9 0 -3.549874 -0.990183 1.769149 3 9 0 -6.992490 -0.954794 -1.395942 4 8 0 -0.814892 0.233642 -1.268179 5 7 0 -2.115253 2.018406 0.699937 6 7 0 1.554689 -1.054354 0.250362 7 7 0 -1.846395 2.725138 -0.422495 8 7 0 -3.654863 3.571675 0.625287 9 7 0 8.629507 0.996515 -1.668727 10 6 0 -1.513368 -0.223562 -0.136407 11 6 0 -0.879273 -1.582859 0.286748 12 6 0 -1.363378 0.816527 1.001585 13 6 0 -2.998598 -0.432824 -0.467605 14 6 0 -0.818238 -2.562381 -0.889784 15 6 0 0.488385 -1.411214 0.896980 16 6 0 -3.943184 -0.800859 0.488927 17 6 0 -3.470793 -0.251687 -1.767523 18 6 0 2.657459 -0.985947 1.075779 19 6 0 -5.286567 -0.982357 0.210806 20 6 0 -4.810204 -0.423469 -2.099759 21 6 0 -3.199330 2.529205 1.301107 22 6 0 2.415497 -1.303141 2.383785 23 6 0 -5.696047 -0.785868 -1.098674 24 6 0 3.952204 -0.574303 0.499648 25 6 0 -2.796639 3.644131 -0.421115 26 6 0 5.150547 -0.725441 1.208364 27 6 0 3.987714 -0.017343 -0.784500 28 6 0 6.355419 -0.321112 0.656544 29 6 0 5.187321 0.388477 -1.347641 30 6 0 6.376848 0.239131 -0.626085 31 6 0 7.622659 0.657761 -1.203016 32 1 0 -1.531801 -1.999882 1.058740 33 1 0 -0.308679 1.079703 1.102084 34 1 0 -1.729349 0.428574 1.951077 35 1 0 -0.158110 -2.178091 -1.668083 36 1 0 -1.813799 -2.713975 -1.313574 37 1 0 -0.436500 -3.528251 -0.550803 38 1 0 -1.009718 1.181114 -1.367993 39 1 0 -2.757239 0.025100 -2.533747 40 1 0 -5.983814 -1.264742 0.989112 41 1 0 -5.164352 -0.280440 -3.113288 42 1 0 -3.608003 2.119634 2.213446 43 1 0 3.100204 -1.310028 3.218791 44 1 0 -2.865157 4.390478 -1.199243 45 1 0 5.151552 -1.173470 2.195793 46 1 0 3.060990 0.095081 -1.334504 47 1 0 7.278858 -0.442849 1.211030 48 1 0 5.206646 0.821427 -2.341317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601432 4.266525 6.292172 0.000000 5 N 5.072878 3.500422 6.084412 2.958006 0.000000 6 N 2.560173 5.326105 8.704856 3.095128 4.807541 7 N 5.961408 4.637753 6.400921 2.826080 1.353370 8 N 7.157567 4.704252 5.976123 4.774213 2.188291 9 N 9.348763 12.810280 15.745756 9.483622 11.050100 10 C 3.851395 2.892439 5.669383 1.406347 2.467419 11 C 2.834924 3.111412 6.371603 2.391990 3.829814 12 C 3.662610 2.938387 6.369663 2.406744 1.449420 13 C 5.013790 2.370152 4.133453 2.419435 2.855167 14 C 3.921335 4.123538 6.400150 2.821514 5.019270 15 C 1.745436 4.152768 7.837685 3.015294 4.310458 16 C 5.233185 1.352592 3.588132 3.734143 3.366617 17 C 6.249745 3.613817 3.610372 2.745669 3.616513 18 C 2.534641 6.245940 9.961521 4.363342 5.652095 19 C 6.540930 2.333366 2.343623 4.864353 4.393297 20 C 7.397921 4.108289 2.353728 4.133502 4.589533 21 C 5.940772 3.567637 5.813810 4.190034 1.340725 22 C 1.715843 6.005112 10.144846 5.112138 5.864786 23 C 7.495839 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620089 11.114151 5.148125 6.601234 25 C 7.097628 5.180877 6.301235 4.034387 2.089026 26 C 4.706721 8.722494 12.421287 6.529898 7.783254 27 C 4.968618 8.017654 11.037100 4.833422 6.602578 28 C 6.080643 9.990013 13.519650 7.444842 8.787918 29 C 6.287035 9.378361 12.253755 6.004736 7.757373 30 C 6.760107 10.285337 13.444603 7.220349 8.777240 31 C 8.191299 11.677970 14.705106 8.448455 10.014965 32 H 2.775945 2.365754 6.077565 3.304109 4.076247 33 H 3.336516 3.903172 7.419747 2.567142 2.075234 34 H 3.342393 2.315228 6.388810 3.352288 2.059572 35 H 4.387248 4.972902 6.948329 2.531352 5.200819 36 H 4.788431 3.935555 5.469949 3.112607 5.151750 37 H 3.828443 4.638648 7.093514 3.848331 5.928572 38 H 5.213320 4.583512 6.352673 0.972432 2.489900 39 H 6.456325 4.491545 4.493567 2.327630 3.852548 40 H 6.947515 2.570584 2.608060 5.835946 5.082169 41 H 8.350635 5.191191 2.597330 4.752527 5.396516 42 H 5.819438 3.141933 5.825336 4.845632 2.128205 43 H 2.452850 6.813759 11.103352 6.151731 6.680127 44 H 8.044335 6.183179 6.756146 4.635474 3.129852 45 H 4.440703 8.713807 12.665944 7.041131 8.076640 46 H 4.896775 7.383358 10.108337 3.878925 5.884863 47 H 6.781881 10.856910 14.516534 8.491931 9.724624 48 H 7.107957 9.841469 12.363965 6.144595 8.018242 6 7 8 9 10 6 N 0.000000 7 N 5.128808 0.000000 8 N 6.977116 2.255001 0.000000 9 N 7.611965 10.690452 12.759299 0.000000 10 C 3.201997 2.981204 4.423799 10.330272 0.000000 11 C 2.490947 4.471821 5.864105 10.044599 1.558469 12 C 3.546780 2.429836 3.603241 10.345082 1.548969 13 C 4.651258 3.361894 4.202513 11.777034 1.536031 14 C 3.033952 5.406785 6.925932 10.125828 2.553598 15 C 1.297101 4.929668 6.486101 8.868928 2.546650 16 C 5.508882 4.202364 4.384151 12.882492 2.574552 17 C 5.474633 3.648185 4.514147 12.164910 2.548105 18 C 1.379164 6.025087 7.798735 6.864971 4.409810 19 C 6.841750 5.097192 4.855251 14.181175 3.864371 20 C 6.814173 4.638006 4.972108 13.521390 3.842375 21 C 6.045383 2.199915 1.323248 12.291885 3.533643 22 C 2.313953 6.501228 7.981567 7.766930 4.790912 23 C 7.380052 5.253970 5.111424 14.447261 4.328620 24 C 2.457777 6.735013 8.664432 5.389479 5.513625 25 C 6.438999 1.321936 1.355270 11.795051 4.084959 26 C 3.735792 7.970157 9.815317 4.831764 6.816748 27 C 2.840060 6.456708 8.560230 4.832805 5.542965 28 C 4.873359 8.815538 10.740601 3.509203 7.909241 29 C 4.222722 7.469206 9.602574 3.510193 6.836733 30 C 5.068972 8.593219 10.644577 2.595228 7.918926 31 C 6.470232 9.723490 11.790509 1.159907 9.240205 32 H 3.327750 4.961737 5.978087 10.939362 2.141035 33 H 2.958339 2.719626 4.199310 9.358178 2.164171 34 H 3.984522 3.304806 3.917194 10.987786 2.197616 35 H 2.806581 5.333240 7.109617 9.343465 2.828948 36 H 4.067794 5.511717 6.830673 11.088576 2.770945 37 H 3.275190 6.411641 7.883527 10.193908 3.500334 38 H 3.767303 1.994493 4.084696 9.645682 1.934834 39 H 5.244922 3.546439 4.833573 11.460798 2.712247 40 H 7.577536 5.918615 5.380270 15.024199 4.726070 41 H 7.553715 5.223285 5.576225 13.927955 4.711129 42 H 6.370345 3.227705 2.152409 12.887564 3.924267 43 H 3.356420 7.349175 8.728587 7.731828 5.807135 44 H 7.161186 2.101088 2.150113 11.994445 4.924055 45 H 4.091004 8.427683 10.125998 5.633784 7.124791 46 H 2.470211 5.641931 7.812181 5.650901 4.739380 47 H 5.836345 9.796672 11.662150 3.491278 8.897579 48 H 4.855115 7.553237 9.741199 3.492708 7.149282 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910431 3.076884 0.000000 15 C 1.507427 2.898759 3.870193 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843057 4.491976 17 C 3.564831 3.640087 1.394835 3.625710 4.911127 18 C 3.672513 4.406989 5.888885 4.292908 2.217589 19 C 4.448664 4.387793 2.448884 4.865567 5.831366 20 C 4.742554 4.799638 2.438428 4.687726 6.166939 21 C 4.829146 2.528576 3.455756 6.032732 5.411974 22 C 3.915522 4.547897 6.180639 4.770637 2.436396 23 C 5.075027 5.074522 2.792690 5.195445 6.528468 24 C 4.940211 5.517405 7.019205 5.351644 3.585573 25 C 5.612378 3.474717 4.082219 6.531043 6.171327 26 C 6.159811 6.697138 8.324846 6.588093 4.722605 27 C 5.223599 5.702599 7.005827 5.439254 4.124992 28 C 7.353198 7.809808 9.421986 7.673055 5.972287 29 C 6.584904 6.972356 8.273951 6.707007 5.509738 30 C 7.536857 7.930561 9.400831 7.725754 6.302171 31 C 8.917547 9.253883 10.702398 9.039700 7.719360 32 H 1.093467 2.822019 2.633798 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182340 2.623366 34 H 2.745629 1.089025 2.864092 4.224503 3.068271 35 H 2.166967 4.188978 3.543371 1.090504 2.754198 36 H 2.171127 4.245854 2.706115 1.092575 3.447287 37 H 2.163814 4.705965 4.019071 1.092491 2.726414 38 H 3.224086 2.423406 2.714984 3.778770 3.754275 39 H 3.750664 3.881723 2.129998 3.627312 4.936290 40 H 5.162446 5.067569 3.424270 5.647768 6.474512 41 H 5.623028 5.708145 3.422477 5.388871 7.022417 42 H 4.986640 2.864443 3.751593 6.271690 5.566001 43 H 4.950511 5.418654 7.180139 5.814032 3.496090 44 H 6.467817 4.457815 4.880302 7.254509 7.021398 45 H 6.338999 6.915963 8.606230 6.862089 4.846500 46 H 4.579259 5.054980 6.144005 4.723165 3.723808 47 H 8.289090 8.736025 10.413645 8.629530 6.866358 48 H 7.051648 7.371584 8.509405 7.060902 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629264 6.795511 0.000000 19 C 1.383825 2.782930 7.990979 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507461 4.150125 6.834401 4.228047 4.783208 22 C 6.653991 7.279239 1.367493 8.009153 8.549079 23 C 2.365001 2.384211 8.634196 1.386009 1.384998 24 C 7.898645 7.768206 1.475717 9.252288 9.141087 25 C 4.679816 4.176685 7.309275 5.291829 4.839179 26 C 9.122457 9.132789 2.510165 10.487826 10.500068 27 C 8.070605 7.526658 2.483629 9.377323 8.904955 28 C 10.311133 10.121035 3.780565 11.669266 11.501253 29 C 9.389016 8.691895 3.763270 10.677560 10.058601 30 C 10.432061 9.925715 4.269779 11.757027 11.303137 31 C 11.779600 11.144974 5.705076 13.089577 12.511967 32 H 2.752655 3.847549 4.310250 3.981535 4.817585 33 H 4.137886 4.472830 3.614634 5.461304 5.724950 34 H 2.924116 4.162135 4.691599 4.203935 5.160127 35 H 4.569053 3.833378 4.108213 5.591161 4.990694 36 H 3.382795 3.002425 5.356046 4.169215 3.852655 37 H 4.562514 4.628521 4.322229 5.530351 5.582851 38 H 3.997698 2.875662 4.910841 5.046251 4.189733 39 H 3.350407 1.082991 6.585578 3.865882 2.145746 40 H 2.151637 3.865306 8.646203 1.082430 3.409725 41 H 3.839015 2.163343 8.900941 3.399592 1.083106 42 H 3.408166 4.635742 7.084838 4.055921 5.149407 43 H 7.571046 8.316334 2.212138 8.915901 9.573271 44 H 5.564355 4.715871 8.036228 6.059606 5.269556 45 H 9.261018 9.534274 2.740456 10.626901 10.874321 46 H 7.292877 6.555298 2.672250 8.557486 7.925289 47 H 11.250948 11.156312 4.655166 12.616712 12.534238 48 H 9.713984 8.762349 4.630497 10.948722 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793981 8.842637 0.000000 24 C 7.836997 2.538236 9.782031 0.000000 25 C 2.090758 7.714229 5.337654 8.011858 0.000000 26 C 8.962242 3.032467 11.089395 1.400410 9.214453 27 C 7.904952 3.763400 9.719289 1.400180 7.717894 28 C 9.991646 4.412565 12.187478 2.421604 10.032182 29 C 9.051768 4.946526 10.949373 2.421763 8.671872 30 C 10.033030 5.208668 12.125542 2.794253 9.787181 31 C 11.264475 6.620032 13.397122 4.229574 10.866994 32 H 4.832393 4.221652 4.844503 5.693783 5.970316 33 H 3.239835 3.839510 6.111254 4.610183 3.884118 34 H 2.644987 4.512851 5.148839 5.949155 4.135965 35 H 6.342220 4.879203 5.738577 4.915880 6.512683 36 H 6.020563 5.792051 4.340003 6.411923 6.495227 37 H 6.910540 4.657983 5.956816 5.393513 7.551830 38 H 3.706190 5.655038 5.089522 5.584822 3.186867 39 H 4.601314 7.259720 3.369524 7.387651 4.190722 40 H 4.716431 8.514400 2.161245 9.971997 6.020287 41 H 5.589481 9.419015 2.144021 9.810772 5.315648 42 H 1.080335 6.930149 4.875655 8.206773 3.150129 43 H 7.622425 1.079864 9.812710 2.942946 8.518531 44 H 3.134926 8.552233 5.900730 8.603004 1.080376 45 H 9.178643 2.745570 11.343463 2.162023 9.655632 46 H 7.215470 4.024594 8.804395 2.146265 6.909548 47 H 10.891907 5.076193 13.183343 3.404404 10.994678 48 H 9.319023 5.884802 11.090369 3.404817 8.701001 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804437 6.147605 8.073925 7.526056 8.390384 33 H 5.750912 4.818891 6.824294 6.056811 6.956249 34 H 7.015436 6.353506 8.222002 7.663124 8.508118 35 H 6.210151 4.757879 7.160888 5.938315 7.045168 36 H 7.669195 6.419447 8.737464 7.657810 8.733852 37 H 6.493497 5.652855 7.607469 6.899498 7.785920 38 H 6.944165 5.172146 7.784643 6.247558 7.483256 39 H 8.780648 6.968218 9.661177 8.040829 9.333624 40 H 11.149570 10.204562 12.379729 11.532034 12.556132 41 H 11.192491 9.447370 12.120991 10.522457 11.817590 42 H 9.263738 8.440929 10.375498 9.645515 10.549715 43 H 2.930438 4.299424 4.259047 5.300309 5.283877 44 H 9.809216 8.158599 10.519603 8.993355 10.147751 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270287 3.313872 0.000000 34 H 9.872228 2.594742 1.778499 0.000000 35 H 8.294499 3.058488 4.278986 4.728828 0.000000 36 H 10.021356 2.493456 4.742656 4.532184 1.775994 37 H 9.104841 2.475121 4.897103 4.856678 1.774471 38 H 8.649801 4.034890 2.569634 3.478564 3.478441 39 H 10.483959 4.302117 4.508537 4.618765 3.515522 40 H 13.915371 4.512837 6.141363 4.679014 6.467899 41 H 12.962910 5.792903 6.572436 6.160336 5.545463 42 H 11.829500 4.755457 3.633472 2.541233 6.740807 43 H 6.623984 5.157246 4.670305 5.287194 5.937313 44 H 11.132272 6.907462 4.774193 5.187606 7.119973 45 H 4.583850 6.829572 6.007255 7.069174 6.643140 46 H 4.598122 5.586610 4.273302 5.818385 3.954894 47 H 2.675287 8.948477 7.739557 9.080464 8.161424 48 H 2.675750 8.057719 6.507114 8.166211 6.183119 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977590 4.813990 0.000000 39 H 3.143474 4.684463 2.397745 0.000000 40 H 4.979123 6.186073 6.023270 4.948233 0.000000 41 H 4.515227 6.282292 4.737423 2.494678 4.297680 42 H 6.246824 7.042593 4.523119 5.258014 4.312479 43 H 6.830873 5.624823 6.643481 8.317686 9.353764 44 H 7.182735 8.308136 3.710950 4.566079 6.818830 45 H 7.950153 6.656960 7.497058 9.292690 11.200928 46 H 5.626260 5.096583 4.213223 5.940948 9.436990 47 H 9.706082 8.494145 8.831144 10.722199 13.289966 48 H 7.927293 7.346478 6.302374 8.005912 11.860449 41 42 43 44 45 41 H 0.000000 42 H 6.046211 0.000000 43 H 10.462226 7.600878 0.000000 44 H 5.546831 4.165933 9.359505 0.000000 45 H 11.636225 9.358133 2.296345 10.332057 0.000000 46 H 8.423855 7.820628 4.765329 7.320378 4.294493 47 H 13.174201 11.229198 4.716381 11.492236 2.455401 48 H 10.457899 10.006461 6.316249 8.899240 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627582 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2683590028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262309362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2732 1899. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000461 -0.000003137 -0.000002085 2 9 0.000000328 -0.000002068 -0.000000388 3 9 -0.000000237 0.000001773 0.000000335 4 8 -0.000000171 0.000001460 0.000000574 5 7 0.000000202 -0.000000802 0.000002789 6 7 0.000000096 -0.000000346 -0.000001467 7 7 -0.000000059 0.000000547 0.000003719 8 7 0.000000155 -0.000000703 0.000005141 9 7 -0.000000242 0.000001832 -0.000000375 10 6 -0.000000035 0.000000177 0.000000130 11 6 0.000000027 -0.000000360 -0.000001649 12 6 0.000000249 -0.000001207 0.000001402 13 6 -0.000000050 0.000000613 0.000000092 14 6 -0.000000209 0.000001041 -0.000002817 15 6 0.000000119 -0.000001119 -0.000001614 16 6 0.000000011 -0.000000571 0.000000011 17 6 -0.000000355 0.000002142 0.000000454 18 6 0.000000200 -0.000001381 -0.000001605 19 6 0.000000055 -0.000000180 -0.000000031 20 6 -0.000000438 0.000002555 0.000000570 21 6 0.000000272 -0.000001484 0.000003813 22 6 0.000000426 -0.000002920 -0.000001921 23 6 -0.000000233 0.000001415 0.000000165 24 6 0.000000098 -0.000000697 -0.000001313 25 6 0.000000081 0.000000405 0.000004979 26 6 0.000000227 -0.000001597 -0.000001752 27 6 -0.000000144 0.000000854 -0.000000684 28 6 0.000000118 -0.000000920 -0.000001527 29 6 -0.000000198 0.000001487 -0.000000402 30 6 -0.000000030 0.000000642 -0.000000882 31 6 -0.000000397 0.000001194 -0.000000496 32 1 0.000000168 -0.000001259 -0.000001986 33 1 0.000000249 -0.000001355 0.000001460 34 1 0.000000381 -0.000002342 0.000000965 35 1 -0.000000347 0.000001972 -0.000002474 36 1 -0.000000287 0.000001575 -0.000002784 37 1 -0.000000164 0.000000644 -0.000004025 38 1 -0.000000274 0.000001643 0.000001712 39 1 -0.000000487 0.000003043 0.000000665 40 1 0.000000168 -0.000001099 -0.000000252 41 1 -0.000000589 0.000003786 0.000000775 42 1 0.000000467 -0.000002608 0.000003334 43 1 0.000000599 -0.000003927 -0.000002058 44 1 -0.000000157 0.000001469 0.000005897 45 1 0.000000408 -0.000002746 -0.000002298 46 1 -0.000000254 0.000001503 -0.000000373 47 1 0.000000229 -0.000001611 -0.000001816 48 1 -0.000000435 0.000002669 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000023 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= -6.96D-11 DEPred=-6.17D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00227 0.00303 0.00327 0.00490 0.00610 Eigenvalues --- 0.00833 0.00989 0.01215 0.01489 0.01542 Eigenvalues --- 0.01737 0.01869 0.01963 0.02086 0.02104 Eigenvalues --- 0.02151 0.02166 0.02183 0.02196 0.02207 Eigenvalues --- 0.02211 0.02215 0.02225 0.02250 0.02263 Eigenvalues --- 0.02275 0.02285 0.02307 0.02337 0.02489 Eigenvalues --- 0.02526 0.02753 0.03031 0.03823 0.03921 Eigenvalues --- 0.04961 0.05258 0.05374 0.05558 0.05617 Eigenvalues --- 0.05695 0.05983 0.06505 0.06569 0.06972 Eigenvalues --- 0.07810 0.08277 0.08387 0.09325 0.12330 Eigenvalues --- 0.14523 0.14987 0.15358 0.15928 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16033 0.16098 0.16174 0.16397 0.17140 Eigenvalues --- 0.17697 0.19676 0.20909 0.21967 0.22129 Eigenvalues --- 0.22796 0.23125 0.23228 0.23932 0.24081 Eigenvalues --- 0.24352 0.24717 0.24856 0.25024 0.25235 Eigenvalues --- 0.25536 0.25884 0.26362 0.26888 0.27604 Eigenvalues --- 0.28726 0.29487 0.29901 0.30803 0.32046 Eigenvalues --- 0.32651 0.32904 0.33558 0.34518 0.34542 Eigenvalues --- 0.34577 0.34696 0.34782 0.34923 0.35089 Eigenvalues --- 0.35481 0.35490 0.35541 0.35647 0.35685 Eigenvalues --- 0.35701 0.35744 0.36007 0.36067 0.36244 Eigenvalues --- 0.36350 0.40421 0.41528 0.42119 0.42721 Eigenvalues --- 0.42962 0.43512 0.44331 0.45946 0.46572 Eigenvalues --- 0.46605 0.46800 0.47483 0.47810 0.47872 Eigenvalues --- 0.48151 0.49298 0.49543 0.50309 0.51966 Eigenvalues --- 0.52445 0.53534 0.54981 0.56452 0.61364 Eigenvalues --- 0.64384 0.65488 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.90326510D-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= 2.26613011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 -0.00000 0.00000 -0.00000 -0.00000 3.12245 D5 -2.84102 -0.00000 0.00000 -0.00001 -0.00001 -2.84102 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75540 D7 1.35833 -0.00000 0.00000 -0.00001 -0.00001 1.35833 D8 3.03714 -0.00000 0.00000 0.00000 0.00000 3.03714 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00000 0.00000 -1.02876 D11 1.05700 0.00000 0.00000 0.00000 0.00000 1.05700 D12 3.12069 0.00000 0.00000 0.00001 0.00001 3.12069 D13 1.97174 0.00000 0.00000 0.00001 0.00001 1.97174 D14 -2.22569 0.00000 0.00000 0.00001 0.00001 -2.22568 D15 -0.16200 0.00000 0.00000 0.00001 0.00001 -0.16199 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 0.00000 0.00000 -0.00000 -0.00000 -3.02863 D19 0.11915 0.00000 0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 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1.20510 D48 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06857 D49 0.06724 0.00000 0.00000 0.00000 0.00000 0.06724 D50 1.15202 0.00000 0.00000 0.00000 0.00000 1.15202 D51 -1.99536 0.00000 0.00000 0.00000 0.00000 -1.99536 D52 -0.96663 0.00000 0.00000 0.00000 0.00000 -0.96663 D53 2.16917 0.00000 0.00000 0.00000 0.00000 2.16918 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98369 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10935 D59 1.02124 0.00000 0.00000 0.00000 0.00000 1.02124 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93033 -0.00000 0.00000 0.00000 0.00000 1.93033 D64 -1.22095 0.00000 0.00000 0.00000 0.00000 -1.22095 D65 -2.17154 -0.00000 0.00000 0.00000 0.00000 -2.17154 D66 0.96036 0.00000 0.00000 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D85 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92715 0.00000 0.00000 0.00001 0.00001 -2.92714 D90 0.21611 0.00000 0.00000 0.00001 0.00001 0.21611 D91 0.22929 0.00000 0.00000 0.00001 0.00001 0.22930 D92 -2.91064 0.00000 0.00000 0.00001 0.00001 -2.91063 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02448 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 -0.00000 0.00000 0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.054896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705486 2.595692 2 9 0 -3.549870 -0.990171 1.769153 3 9 0 -6.992495 -0.954789 -1.395928 4 8 0 -0.814893 0.233636 -1.268187 5 7 0 -2.115248 2.018405 0.699930 6 7 0 1.554689 -1.054356 0.250360 7 7 0 -1.846398 2.725131 -0.422508 8 7 0 -3.654855 3.571678 0.625287 9 7 0 8.629506 0.996530 -1.668713 10 6 0 -1.513367 -0.223564 -0.136412 11 6 0 -0.879274 -1.582862 0.286744 12 6 0 -1.363372 0.816526 1.001577 13 6 0 -2.998599 -0.432825 -0.467605 14 6 0 -0.818239 -2.562385 -0.889788 15 6 0 0.488384 -1.411219 0.896977 16 6 0 -3.943183 -0.800852 0.488931 17 6 0 -3.470796 -0.251694 -1.767523 18 6 0 2.657458 -0.985951 1.075778 19 6 0 -5.286568 -0.982348 0.210815 20 6 0 -4.810209 -0.423474 -2.099754 21 6 0 -3.199317 2.529210 1.301107 22 6 0 2.415494 -1.303147 2.383783 23 6 0 -5.696050 -0.785865 -1.098665 24 6 0 3.952202 -0.574304 0.499650 25 6 0 -2.796641 3.644127 -0.421124 26 6 0 5.150546 -0.725452 1.208362 27 6 0 3.987713 -0.017331 -0.784493 28 6 0 6.355418 -0.321118 0.656546 29 6 0 5.187319 0.388492 -1.347631 30 6 0 6.376847 0.239138 -0.626077 31 6 0 7.622658 0.657772 -1.203006 32 1 0 -1.531802 -1.999884 1.058735 33 1 0 -0.308672 1.079702 1.102071 34 1 0 -1.729338 0.428577 1.951071 35 1 0 -0.158109 -2.178095 -1.668087 36 1 0 -1.813799 -2.713977 -1.313579 37 1 0 -0.436502 -3.528255 -0.550806 38 1 0 -1.009722 1.181107 -1.368005 39 1 0 -2.757244 0.025086 -2.533750 40 1 0 -5.983813 -1.264727 0.989124 41 1 0 -5.164359 -0.280450 -3.113283 42 1 0 -3.607983 2.119644 2.213452 43 1 0 3.100201 -1.310034 3.218790 44 1 0 -2.865164 4.390470 -1.199255 45 1 0 5.151551 -1.173490 2.195787 46 1 0 3.060987 0.095100 -1.334495 47 1 0 7.278857 -0.442863 1.211029 48 1 0 5.206644 0.821453 -2.341303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601435 4.266524 6.292172 0.000000 5 N 5.072879 3.500415 6.084410 2.958007 0.000000 6 N 2.560173 5.326103 8.704856 3.095130 4.807537 7 N 5.961414 4.637743 6.400911 2.826079 1.353370 8 N 7.157567 4.704244 5.976124 4.774217 2.188291 9 N 9.348762 12.810273 15.745760 9.483623 11.050087 10 C 3.851396 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111415 6.371603 2.391990 3.829814 12 C 3.662612 2.938384 6.369663 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855166 14 C 3.921334 4.123546 6.400154 2.821511 5.019270 15 C 1.745436 4.152766 7.837684 3.015297 4.310457 16 C 5.233181 1.352592 3.588132 3.734143 3.366612 17 C 6.249743 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245935 9.961520 4.363346 5.652091 19 C 6.540925 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108290 2.353728 4.133503 4.589534 21 C 5.940770 3.567631 5.813815 4.190037 1.340725 22 C 1.715843 6.005106 10.144843 5.112142 5.864784 23 C 7.495834 3.587786 1.340772 4.989370 4.890912 24 C 3.982048 7.620083 11.114152 5.148127 6.601227 25 C 7.097631 5.180866 6.301227 4.034388 2.089026 26 C 4.706722 8.722488 12.421287 6.529902 7.783252 27 C 4.968618 8.017648 11.037102 4.833422 6.602564 28 C 6.080643 9.990008 13.519651 7.444845 8.787914 29 C 6.287034 9.378354 12.253759 6.004735 7.757358 30 C 6.760106 10.285331 13.444606 7.220350 8.777229 31 C 8.191299 11.677963 14.705110 8.448456 10.014953 32 H 2.775945 2.365758 6.077562 3.304109 4.076247 33 H 3.336523 3.903170 7.419747 2.567141 2.075234 34 H 3.342389 2.315226 6.388812 3.352288 2.059571 35 H 4.387247 4.972909 6.948337 2.531350 5.200818 36 H 4.788431 3.935567 5.469955 3.112602 5.151750 37 H 3.828441 4.638657 7.093518 3.848329 5.928571 38 H 5.213327 4.583509 6.352668 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327631 3.852553 40 H 6.947510 2.570584 2.608060 5.835946 5.082163 41 H 8.350633 5.191191 2.597330 4.752528 5.396518 42 H 5.819431 3.141930 5.825349 4.845635 2.128205 43 H 2.452850 6.813751 11.103348 6.151735 6.680125 44 H 8.044340 6.183168 6.756133 4.635476 3.129852 45 H 4.440703 8.713802 12.665943 7.041135 8.076643 46 H 4.896774 7.383351 10.108340 3.878922 5.884844 47 H 6.781881 10.856905 14.516535 8.491935 9.724622 48 H 7.107957 9.841461 12.363970 6.144593 8.018222 6 7 8 9 10 6 N 0.000000 7 N 5.128808 0.000000 8 N 6.977113 2.255001 0.000000 9 N 7.611965 10.690447 12.759284 0.000000 10 C 3.201996 2.981202 4.423801 10.330269 0.000000 11 C 2.490947 4.471820 5.864106 10.044599 1.558469 12 C 3.546774 2.429836 3.603241 10.345069 1.548969 13 C 4.651258 3.361887 4.202514 11.777034 1.536031 14 C 3.033953 5.406781 6.925934 10.125832 2.553598 15 C 1.297101 4.929669 6.486100 8.868928 2.546650 16 C 5.508881 4.202355 4.384147 12.882489 2.574552 17 C 5.474634 3.648180 4.514154 12.164914 2.548105 18 C 1.379164 6.025090 7.798731 6.864970 4.409809 19 C 6.841750 5.097182 4.855247 14.181173 3.864370 20 C 6.814175 4.638000 4.972115 13.521396 3.842375 21 C 6.045377 2.199915 1.323248 12.291867 3.533646 22 C 2.313953 6.501233 7.981564 7.766929 4.790912 23 C 7.380052 5.253961 5.111426 14.447264 4.328620 24 C 2.457777 6.735014 8.664425 5.389479 5.513623 25 C 6.438998 1.321936 1.355270 11.795044 4.084958 26 C 3.735791 7.970163 9.815314 4.831764 6.816748 27 C 2.840061 6.456701 8.560216 4.832805 5.542961 28 C 4.873359 8.815542 10.740596 3.509203 7.909240 29 C 4.222723 7.469198 9.602558 3.510193 6.836729 30 C 5.068972 8.593216 10.644565 2.595228 7.918923 31 C 6.470232 9.723486 11.790496 1.159907 9.240202 32 H 3.327750 4.961736 5.978087 10.939363 2.141034 33 H 2.958332 2.719629 4.199310 9.358161 2.164171 34 H 3.984513 3.304806 3.917193 10.987769 2.197616 35 H 2.806582 5.333237 7.109619 9.343469 2.828948 36 H 4.067795 5.511712 6.830677 11.088580 2.770945 37 H 3.275192 6.411638 7.883529 10.193915 3.500334 38 H 3.767307 1.994493 4.084699 9.645684 1.934833 39 H 5.244924 3.546438 4.833584 11.460805 2.712248 40 H 7.577535 5.918604 5.380263 15.024196 4.726070 41 H 7.553717 5.223280 5.576235 13.927964 4.711130 42 H 6.370336 3.227705 2.152409 12.887541 3.924270 43 H 3.356420 7.349181 8.728582 7.731826 5.807135 44 H 7.161188 2.101088 2.150113 11.994443 4.924053 45 H 4.091002 8.427694 10.126000 5.633784 7.124792 46 H 2.470212 5.641916 7.812162 5.650901 4.739374 47 H 5.836344 9.796679 11.662147 3.491277 8.897578 48 H 4.855116 7.553223 9.741178 3.492708 7.149277 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898756 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843064 4.491974 17 C 3.564829 3.640089 1.394835 3.625709 4.911127 18 C 3.672513 4.406983 5.888884 4.292908 2.217589 19 C 4.448665 4.387792 2.448884 4.865574 5.831365 20 C 4.742553 4.799640 2.438428 4.687727 6.166939 21 C 4.829147 2.528576 3.455761 6.032735 5.411972 22 C 3.915522 4.547894 6.180638 4.770637 2.436396 23 C 5.075026 5.074522 2.792690 5.195449 6.528467 24 C 4.940211 5.517397 7.019205 5.351646 3.585573 25 C 5.612377 3.474717 4.082215 6.531041 6.171328 26 C 6.159811 6.697133 8.324846 6.588092 4.722605 27 C 5.223600 5.702584 7.005826 5.439260 4.124993 28 C 7.353198 7.809801 9.421986 7.673055 5.972287 29 C 6.584905 6.972341 8.273951 6.707013 5.509738 30 C 7.536857 7.930550 9.400831 7.725757 6.302171 31 C 8.917547 9.253870 10.702397 9.039704 7.719359 32 H 1.093467 2.822021 2.633796 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182339 2.623366 34 H 2.745629 1.089025 2.864093 4.224504 3.068265 35 H 2.166967 4.188976 3.543375 1.090504 2.754198 36 H 2.171127 4.245855 2.706118 1.092575 3.447287 37 H 2.163814 4.705965 4.019073 1.092491 2.726414 38 H 3.224086 2.423407 2.714981 3.778767 3.754280 39 H 3.750661 3.881726 2.129998 3.627307 4.936291 40 H 5.162447 5.067568 3.424270 5.647777 6.474510 41 H 5.623026 5.708146 3.422477 5.388870 7.022417 42 H 4.986642 2.864443 3.751602 6.271695 5.565996 43 H 4.950510 5.418651 7.180137 5.814032 3.496090 44 H 6.467816 4.457815 4.880296 7.254506 7.021401 45 H 6.338997 6.915962 8.606230 6.862084 4.846499 46 H 4.579261 5.054962 6.144004 4.723175 3.723808 47 H 8.289090 8.736021 10.413645 8.629529 6.866358 48 H 7.051649 7.371566 8.509404 7.060911 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795512 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507460 4.150135 6.834394 4.228048 4.783218 22 C 6.653987 7.279239 1.367493 8.009149 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898642 7.768208 1.475717 9.252286 9.141089 25 C 4.679807 4.176685 7.309276 5.291819 4.839177 26 C 9.122455 9.132792 2.510165 10.487824 10.500070 27 C 8.070602 7.526661 2.483629 9.377322 8.904959 28 C 10.311131 10.121038 3.780564 11.669264 11.501256 29 C 9.389013 8.691899 3.763270 10.677559 10.058606 30 C 10.432058 9.925718 4.269778 11.757025 11.303141 31 C 11.779597 11.144978 5.705076 13.089575 12.511972 32 H 2.752655 3.847545 4.310249 3.981534 4.817580 33 H 4.137886 4.472831 3.614628 5.461303 5.724951 34 H 2.924116 4.162137 4.691589 4.203936 5.160130 35 H 4.569060 3.833381 4.108213 5.591169 4.990699 36 H 3.382804 3.002423 5.356047 4.169225 3.852655 37 H 4.562520 4.628519 4.322230 5.530356 5.582850 38 H 3.997695 2.875659 4.910847 5.046247 4.189730 39 H 3.350408 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646200 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408171 4.635755 7.084826 4.055928 5.149422 43 H 7.571041 8.316334 2.212138 8.915895 9.573270 44 H 5.564344 4.715867 8.036232 6.059593 5.269550 45 H 9.261016 9.534276 2.740455 10.626899 10.874322 46 H 7.292874 6.555301 2.672250 8.557485 7.925293 47 H 11.250945 11.156315 4.655166 12.616710 12.534241 48 H 9.713981 8.762353 4.630497 10.948721 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.793986 8.842634 0.000000 24 C 7.836987 2.538236 9.782032 0.000000 25 C 2.090758 7.714232 5.337646 8.011857 0.000000 26 C 8.962234 3.032467 11.089395 1.400410 9.214457 27 C 7.904935 3.763399 9.719290 1.400180 7.717886 28 C 9.991636 4.412565 12.187479 2.421604 10.032184 29 C 9.051749 4.946525 10.949376 2.421763 8.671862 30 C 10.033015 5.208667 12.125543 2.794253 9.787177 31 C 11.264458 6.620031 13.397125 4.229573 10.866988 32 H 4.832395 4.221652 4.844500 5.693783 5.970314 33 H 3.239833 3.839510 6.111254 4.610173 3.884119 34 H 2.644986 4.512842 5.148841 5.949142 4.135965 35 H 6.342222 4.879203 5.738583 4.915881 6.512683 36 H 6.020569 5.792051 4.340009 6.411924 6.495224 37 H 6.910543 4.657983 5.956819 5.393516 7.551829 38 H 3.706193 5.655046 5.089517 5.584827 3.186868 39 H 4.601325 7.259722 3.369524 7.387655 4.190727 40 H 4.716429 8.514394 2.161245 9.971994 6.020275 41 H 5.589492 9.419015 2.144021 9.810776 5.315648 42 H 1.080335 6.930136 4.875667 8.206757 3.150129 43 H 7.622417 1.079864 9.812707 2.942945 8.518534 44 H 3.134926 8.552239 5.900719 8.603008 1.080376 45 H 9.178641 2.745571 11.343462 2.162023 9.655642 46 H 7.215449 4.024593 8.804398 2.146265 6.909533 47 H 10.891899 5.076193 13.183344 3.404404 10.994683 48 H 9.319001 5.884801 11.090372 3.404816 8.700985 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147605 8.073924 7.526057 8.390384 33 H 5.750908 4.818872 6.824286 6.056792 6.956235 34 H 7.015427 6.353489 8.221990 7.663106 8.508103 35 H 6.210149 4.757885 7.160887 5.938322 7.045171 36 H 7.669193 6.419452 8.737464 7.657815 8.733855 37 H 6.493496 5.652864 7.607470 6.899508 7.785925 38 H 6.944173 5.172146 7.784650 6.247558 7.483259 39 H 8.780653 6.968223 9.661183 8.040835 9.333630 40 H 11.149567 10.204559 12.379726 11.532031 12.556129 41 H 11.192494 9.447376 12.120996 10.522465 11.817597 42 H 9.263725 8.440908 10.375482 9.645493 10.549694 43 H 2.930439 4.299423 4.259047 5.300307 5.283876 44 H 9.809225 8.158594 10.519610 8.993349 10.147751 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270272 3.313876 0.000000 34 H 9.872212 2.594745 1.778499 0.000000 35 H 8.294502 3.058489 4.278982 4.728827 0.000000 36 H 10.021359 2.493457 4.742655 4.532187 1.775994 37 H 9.104847 2.475121 4.897102 4.856679 1.774471 38 H 8.649803 4.034890 2.569636 3.478565 3.478438 39 H 10.483965 4.302112 4.508538 4.618768 3.515521 40 H 13.915368 4.512837 6.141362 4.679014 6.467909 41 H 12.962917 5.792898 6.572437 6.160339 5.545467 42 H 11.829477 4.755461 3.633469 2.541231 6.740811 43 H 6.623983 5.157246 4.670306 5.287186 5.937312 44 H 11.132271 6.907459 4.774195 5.187606 7.119972 45 H 4.583850 6.829570 6.007256 7.069169 6.643135 46 H 4.598122 5.586611 4.273277 5.818365 3.954906 47 H 2.675286 8.948476 7.739552 9.080455 8.161421 48 H 2.675749 8.057721 6.507091 8.166191 6.183129 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813988 0.000000 39 H 3.143465 4.684458 2.397744 0.000000 40 H 4.979135 6.186081 6.023266 4.948233 0.000000 41 H 4.515224 6.282289 4.737420 2.494678 4.297680 42 H 6.246834 7.042597 4.523123 5.258028 4.312483 43 H 6.830873 5.624823 6.643489 8.317688 9.353757 44 H 7.182730 8.308134 3.710951 4.566081 6.818814 45 H 7.950148 6.656954 7.497069 9.292694 11.200924 46 H 5.626268 5.096597 4.213219 5.940953 9.436988 47 H 9.706081 8.494144 8.831152 10.722204 13.289963 48 H 7.927301 7.346491 6.302371 8.005919 11.860448 41 42 43 44 45 41 H 0.000000 42 H 6.046227 0.000000 43 H 10.462225 7.600864 0.000000 44 H 5.546827 4.165933 9.359512 0.000000 45 H 11.636226 9.358124 2.296348 10.332071 0.000000 46 H 8.423862 7.820605 4.765327 7.320366 4.294493 47 H 13.174205 11.229184 4.716382 11.492247 2.455401 48 H 10.457909 10.006435 6.316247 8.899227 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686766479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265485760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 368 234. 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 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000479 -0.000003136 -0.000002061 2 9 0.000000321 -0.000002092 -0.000000398 3 9 -0.000000289 0.000001762 0.000000298 4 8 -0.000000259 0.000001515 0.000000521 5 7 0.000000226 -0.000000792 0.000002968 6 7 0.000000019 -0.000000375 -0.000001454 7 7 -0.000000042 0.000000514 0.000003828 8 7 0.000000139 -0.000000689 0.000005056 9 7 -0.000000349 0.000001776 -0.000000350 10 6 -0.000000029 0.000000159 0.000000132 11 6 0.000000047 -0.000000383 -0.000001597 12 6 0.000000171 -0.000001164 0.000001324 13 6 -0.000000102 0.000000560 0.000000205 14 6 -0.000000212 0.000001044 -0.000002796 15 6 0.000000143 -0.000001109 -0.000001704 16 6 0.000000112 -0.000000531 -0.000000148 17 6 -0.000000350 0.000002163 0.000000480 18 6 0.000000218 -0.000001336 -0.000001563 19 6 0.000000027 -0.000000199 -0.000000049 20 6 -0.000000386 0.000002585 0.000000514 21 6 0.000000316 -0.000001623 0.000003678 22 6 0.000000448 -0.000002926 -0.000001931 23 6 -0.000000225 0.000001377 0.000000292 24 6 0.000000090 -0.000000698 -0.000001332 25 6 0.000000033 0.000000575 0.000004978 26 6 0.000000186 -0.000001544 -0.000001742 27 6 -0.000000156 0.000000802 -0.000000658 28 6 0.000000123 -0.000000963 -0.000001381 29 6 -0.000000352 0.000001474 -0.000000496 30 6 -0.000000183 0.000000564 -0.000000797 31 6 0.000000016 0.000001353 -0.000000659 32 1 0.000000188 -0.000001277 -0.000001991 33 1 0.000000229 -0.000001348 0.000001456 34 1 0.000000393 -0.000002335 0.000000956 35 1 -0.000000358 0.000001965 -0.000002462 36 1 -0.000000299 0.000001575 -0.000002789 37 1 -0.000000168 0.000000635 -0.000004023 38 1 -0.000000223 0.000001623 0.000001710 39 1 -0.000000459 0.000003073 0.000000680 40 1 0.000000176 -0.000001112 -0.000000254 41 1 -0.000000602 0.000003794 0.000000765 42 1 0.000000469 -0.000002616 0.000003336 43 1 0.000000606 -0.000003942 -0.000002055 44 1 -0.000000136 0.000001472 0.000005920 45 1 0.000000407 -0.000002736 -0.000002284 46 1 -0.000000233 0.000001500 -0.000000369 47 1 0.000000245 -0.000001601 -0.000001820 48 1 -0.000000414 0.000002664 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000045 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= -3.18D-12 DEPred=-2.05D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00294 0.00310 0.00545 0.00633 Eigenvalues --- 0.00836 0.00986 0.01245 0.01483 0.01550 Eigenvalues --- 0.01718 0.01862 0.01964 0.02085 0.02104 Eigenvalues --- 0.02151 0.02166 0.02181 0.02196 0.02206 Eigenvalues --- 0.02211 0.02216 0.02223 0.02250 0.02263 Eigenvalues --- 0.02274 0.02285 0.02309 0.02334 0.02482 Eigenvalues --- 0.02520 0.02749 0.03019 0.03820 0.03919 Eigenvalues --- 0.04959 0.05285 0.05361 0.05558 0.05618 Eigenvalues --- 0.05695 0.05969 0.06495 0.06566 0.06879 Eigenvalues --- 0.07813 0.08301 0.08442 0.09323 0.12370 Eigenvalues --- 0.14473 0.15118 0.15383 0.15929 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16034 0.16102 0.16174 0.16414 0.17122 Eigenvalues --- 0.17691 0.19709 0.20676 0.21975 0.22118 Eigenvalues --- 0.22808 0.23087 0.23250 0.23974 0.24067 Eigenvalues --- 0.24360 0.24701 0.24854 0.25021 0.25254 Eigenvalues --- 0.25548 0.25884 0.26409 0.26890 0.27559 Eigenvalues --- 0.28695 0.29500 0.29881 0.30839 0.32061 Eigenvalues --- 0.32623 0.32952 0.33479 0.34518 0.34543 Eigenvalues --- 0.34597 0.34696 0.34864 0.34919 0.35078 Eigenvalues --- 0.35485 0.35490 0.35544 0.35645 0.35689 Eigenvalues --- 0.35703 0.35756 0.36011 0.36072 0.36251 Eigenvalues --- 0.36334 0.40555 0.41581 0.42158 0.42732 Eigenvalues --- 0.42978 0.43509 0.44312 0.45934 0.46542 Eigenvalues --- 0.46726 0.46814 0.47474 0.47811 0.47960 Eigenvalues --- 0.48161 0.49304 0.49505 0.50323 0.51961 Eigenvalues --- 0.52450 0.53544 0.55071 0.56427 0.61318 Eigenvalues --- 0.64473 0.65407 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.89156053D-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= 1.99016625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92105 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11110 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 0.00000 0.00000 0.00000 0.00000 3.12245 D5 -2.84102 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75540 -0.00000 0.00000 0.00000 0.00000 -0.75540 D7 1.35833 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 0.00000 0.00000 -0.00002 -0.00002 3.03712 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 -0.00000 0.00000 -0.00001 -0.00001 -1.02877 D11 1.05700 -0.00000 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0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.908356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705453 2.595700 2 9 0 -3.549884 -0.990206 1.769136 3 9 0 -6.992477 -0.954800 -1.395980 4 8 0 -0.814886 0.233672 -1.268156 5 7 0 -2.115271 2.018407 0.699972 6 7 0 1.554694 -1.054348 0.250362 7 7 0 -1.846403 2.725158 -0.422445 8 7 0 -3.654909 3.571648 0.625310 9 7 0 8.629520 0.996457 -1.668761 10 6 0 -1.513369 -0.223548 -0.136394 11 6 0 -0.879270 -1.582846 0.286751 12 6 0 -1.363392 0.816528 1.001611 13 6 0 -2.998595 -0.432815 -0.467606 14 6 0 -0.818231 -2.562361 -0.889788 15 6 0 0.488389 -1.411202 0.896983 16 6 0 -3.943186 -0.800869 0.488914 17 6 0 -3.470781 -0.251665 -1.767525 18 6 0 2.657464 -0.985936 1.075778 19 6 0 -5.286566 -0.982372 0.210780 20 6 0 -4.810189 -0.423450 -2.099774 21 6 0 -3.199371 2.529177 1.301125 22 6 0 2.415500 -1.303118 2.383787 23 6 0 -5.696037 -0.785869 -1.098701 24 6 0 3.952210 -0.574303 0.499643 25 6 0 -2.796664 3.644134 -0.421073 26 6 0 5.150547 -0.725384 1.208382 27 6 0 3.987730 -0.017414 -0.784536 28 6 0 6.355420 -0.321069 0.656556 29 6 0 5.187338 0.388391 -1.347684 30 6 0 6.376858 0.239101 -0.626105 31 6 0 7.622670 0.657716 -1.203044 32 1 0 -1.531796 -1.999876 1.058739 33 1 0 -0.308694 1.079709 1.102118 34 1 0 -1.729364 0.428563 1.951096 35 1 0 -0.158102 -2.178065 -1.668084 36 1 0 -1.813790 -2.713954 -1.313580 37 1 0 -0.436492 -3.528232 -0.550812 38 1 0 -1.009717 1.181143 -1.367961 39 1 0 -2.757224 0.025137 -2.533741 40 1 0 -5.983817 -1.264772 0.989077 41 1 0 -5.164330 -0.280410 -3.113304 42 1 0 -3.608054 2.119587 2.213450 43 1 0 3.100206 -1.310003 3.218794 44 1 0 -2.865178 4.390491 -1.199192 45 1 0 5.151546 -1.173354 2.195838 46 1 0 3.061010 0.094967 -1.334557 47 1 0 7.278853 -0.442762 1.211060 48 1 0 5.206670 0.821285 -2.341385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447313 0.000000 3 F 8.752916 4.676607 0.000000 4 O 4.601417 4.266524 6.292172 0.000000 5 N 5.072860 3.500425 6.084415 2.958007 0.000000 6 N 2.560173 5.326116 8.704854 3.095126 4.807558 7 N 5.961386 4.637759 6.400933 2.826085 1.353370 8 N 7.157554 4.704241 5.976094 4.774205 2.188292 9 N 9.348765 12.810302 15.745748 9.483625 11.050150 10 C 3.851387 2.892439 5.669383 1.406347 2.467419 11 C 2.834925 3.111410 6.371603 2.391990 3.829814 12 C 3.662594 2.938390 6.369665 2.406745 1.449420 13 C 5.013789 2.370152 4.133453 2.419435 2.855169 14 C 3.921342 4.123527 6.400140 2.821519 5.019271 15 C 1.745436 4.152775 7.837686 3.015288 4.310460 16 C 5.233190 1.352592 3.588132 3.734143 3.366621 17 C 6.249743 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245953 9.961521 4.363334 5.652106 19 C 6.540937 2.333366 2.343623 4.864353 4.393301 20 C 7.397923 4.108289 2.353728 4.133502 4.589534 21 C 5.940760 3.567626 5.813787 4.190026 1.340725 22 C 1.715843 6.005124 10.144850 5.112123 5.864780 23 C 7.495845 3.587787 1.340772 4.989370 4.890917 24 C 3.982049 7.620105 11.114150 5.148120 6.601257 25 C 7.097608 5.180875 6.301229 4.034383 2.089026 26 C 4.706721 8.722504 12.421286 6.529887 7.783250 27 C 4.968621 8.017680 11.037096 4.833431 6.602647 28 C 6.080643 9.990026 13.519647 7.444834 8.787926 29 C 6.287038 9.378387 12.253749 6.004745 7.757444 30 C 6.760109 10.285357 13.444598 7.220349 8.777281 31 C 8.191301 11.677991 14.705100 8.448457 10.015011 32 H 2.775949 2.365751 6.077571 3.304109 4.076243 33 H 3.336493 3.903175 7.419748 2.567140 2.075233 34 H 3.342380 2.315234 6.388816 3.352288 2.059572 35 H 4.387253 4.972894 6.948316 2.531360 5.200825 36 H 4.788439 3.935539 5.469936 3.112614 5.151749 37 H 3.828456 4.638636 7.093504 3.848335 5.928572 38 H 5.213303 4.583513 6.352673 0.972431 2.489902 39 H 6.456320 4.491545 4.493567 2.327631 3.852548 40 H 6.947527 2.570585 2.608059 5.835947 5.082174 41 H 8.350636 5.191191 2.597330 4.752527 5.396517 42 H 5.819430 3.141912 5.825303 4.845621 2.128204 43 H 2.452849 6.813771 11.103358 6.151715 6.680118 44 H 8.044314 6.183179 6.756142 4.635472 3.129852 45 H 4.440701 8.713811 12.665947 7.041115 8.076607 46 H 4.896779 7.383389 10.108332 3.878946 5.884966 47 H 6.781880 10.856919 14.516532 8.491919 9.724615 48 H 7.107961 9.841500 12.363957 6.144611 8.018340 6 7 8 9 10 6 N 0.000000 7 N 5.128820 0.000000 8 N 6.977134 2.255002 0.000000 9 N 7.611964 10.690494 12.759372 0.000000 10 C 3.202002 2.981209 4.423789 10.330283 0.000000 11 C 2.490947 4.471824 5.864095 10.044596 1.558469 12 C 3.546799 2.429836 3.603240 10.345122 1.548970 13 C 4.651261 3.361902 4.202492 11.777039 1.536031 14 C 3.033944 5.406793 6.925918 10.125808 2.553598 15 C 1.297101 4.929667 6.486102 8.868928 2.546649 16 C 5.508888 4.202374 4.384132 12.882503 2.574553 17 C 5.474630 3.648194 4.514121 12.164902 2.548105 18 C 1.379164 6.025090 7.798753 6.864971 4.409812 19 C 6.841753 5.097203 4.855228 14.181180 3.864371 20 C 6.814170 4.638016 4.972079 13.521379 3.842375 21 C 6.045402 2.199915 1.323248 12.291953 3.533633 22 C 2.313952 6.501213 7.981570 7.766933 4.790907 23 C 7.380051 5.253981 5.111396 14.447257 4.328620 24 C 2.457777 6.735028 8.664465 5.389480 5.513631 25 C 6.439012 1.321936 1.355270 11.795109 4.084955 26 C 3.735797 7.970141 9.815321 4.831764 6.816747 27 C 2.840054 6.456773 8.560313 4.832805 5.542983 28 C 4.873362 8.815534 10.740620 3.509203 7.909242 29 C 4.222718 7.469274 9.602665 3.510193 6.836751 30 C 5.068971 8.593251 10.644635 2.595228 7.918935 31 C 6.470231 9.723528 11.790576 1.159907 9.240215 32 H 3.327750 4.961737 5.978073 10.939361 2.141034 33 H 2.958362 2.719622 4.199316 9.358225 2.164170 34 H 3.984540 3.304807 3.917195 10.987827 2.197617 35 H 2.806572 5.333252 7.109608 9.343441 2.828950 36 H 4.067787 5.511726 6.830652 11.088554 2.770946 37 H 3.275180 6.411647 7.883513 10.193880 3.500335 38 H 3.767306 1.994499 4.084690 9.645697 1.934833 39 H 5.244916 3.546446 4.833548 11.460784 2.712248 40 H 7.577541 5.918626 5.380251 15.024210 4.726070 41 H 7.553708 5.223294 5.576194 13.927935 4.711129 42 H 6.370365 3.227705 2.152410 12.887638 3.924252 43 H 3.356420 7.349156 8.728589 7.731835 5.807129 44 H 7.161197 2.101088 2.150114 11.994501 4.924052 45 H 4.091013 8.427639 10.125970 5.633783 7.124783 46 H 2.470199 5.642035 7.812296 5.650900 4.739408 47 H 5.836349 9.796650 11.662150 3.491278 8.897576 48 H 4.855108 7.553337 9.741323 3.492709 7.149306 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528507 0.000000 14 C 1.532129 3.910433 3.076880 0.000000 15 C 1.507427 2.898762 3.870194 2.494990 0.000000 16 C 3.168587 3.087745 1.393788 3.843048 4.491980 17 C 3.564832 3.640088 1.394835 3.625709 4.911125 18 C 3.672513 4.407001 5.888886 4.292904 2.217590 19 C 4.448663 4.387795 2.448884 4.865556 5.831369 20 C 4.742555 4.799640 2.438428 4.687722 6.166939 21 C 4.829137 2.528575 3.455737 6.032718 5.411976 22 C 3.915522 4.547894 6.180639 4.770639 2.436396 23 C 5.075027 5.074524 2.792690 5.195437 6.528470 24 C 4.940210 5.517427 7.019208 5.351635 3.585573 25 C 5.612374 3.474716 4.082213 6.531039 6.171326 26 C 6.159816 6.697137 8.324845 6.588104 4.722609 27 C 5.223592 5.702656 7.005836 5.439218 4.124989 28 C 7.353201 7.809817 9.421986 7.673059 5.972290 29 C 6.584898 6.972413 8.273960 6.706971 5.509735 30 C 7.536855 7.930595 9.400836 7.725738 6.302171 31 C 8.917544 9.253920 10.702402 9.039681 7.719359 32 H 1.093467 2.822013 2.633802 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182343 2.623368 34 H 2.745629 1.089025 2.864095 4.224502 3.068276 35 H 2.166967 4.188984 3.543367 1.090504 2.754196 36 H 2.171127 4.245853 2.706109 1.092574 3.447286 37 H 2.163813 4.705965 4.019067 1.092491 2.726414 38 H 3.224086 2.423407 2.714984 3.778775 3.754270 39 H 3.750665 3.881723 2.129998 3.627315 4.936287 40 H 5.162445 5.067573 3.424270 5.647756 6.474517 41 H 5.623029 5.708145 3.422477 5.388868 7.022415 42 H 4.986627 2.864441 3.751568 6.271669 5.566004 43 H 4.950510 5.418648 7.180138 5.814035 3.496089 44 H 6.467814 4.457814 4.880297 7.254507 7.021396 45 H 6.339009 6.915940 8.606227 6.862118 4.846507 46 H 4.579247 5.055064 6.144020 4.723105 3.723801 47 H 8.289096 8.736022 10.413643 8.629544 6.866362 48 H 7.051638 7.371659 8.509417 7.060851 6.142735 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629271 6.795507 0.000000 19 C 1.383825 2.782930 7.990985 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507443 4.150103 6.834421 4.228027 4.783184 22 C 6.653998 7.279234 1.367493 8.009160 8.549077 23 C 2.365001 2.384211 8.634197 1.386009 1.384998 24 C 7.898653 7.768201 1.475717 9.252294 9.141081 25 C 4.679812 4.176675 7.309283 5.291825 4.839170 26 C 9.122462 9.132783 2.510166 10.487830 10.500063 27 C 8.070620 7.526654 2.483629 9.377332 8.904948 28 C 10.311140 10.121028 3.780566 11.669270 11.501246 29 C 9.389031 8.691890 3.763271 10.677568 10.058592 30 C 10.432071 9.925708 4.269779 11.757033 11.303128 31 C 11.779611 11.144966 5.705077 13.089582 12.511956 32 H 2.752657 3.847555 4.310251 3.981538 4.817591 33 H 4.137889 4.472829 3.614648 5.461306 5.724950 34 H 2.924122 4.162137 4.691615 4.203941 5.160131 35 H 4.569045 3.833373 4.108207 5.591150 4.990686 36 H 3.382780 3.002424 5.356043 4.169199 3.852650 37 H 4.562504 4.628520 4.322225 5.530339 5.582847 38 H 3.997699 2.875661 4.910836 5.046252 4.189733 39 H 3.350408 1.082991 6.585570 3.865881 2.145746 40 H 2.151637 3.865306 8.646213 1.082430 3.409724 41 H 3.839016 2.163343 8.900934 3.399592 1.083106 42 H 3.408138 4.635714 7.084863 4.055889 5.149375 43 H 7.571053 8.316329 2.212139 8.915909 9.573270 44 H 5.564353 4.715863 8.036232 6.059604 5.269549 45 H 9.261020 9.534269 2.740457 10.626905 10.874319 46 H 7.292896 6.555297 2.672250 8.557497 7.925282 47 H 11.250951 11.156304 4.655167 12.616715 12.534231 48 H 9.714002 8.762345 4.630497 10.948731 10.096792 21 22 23 24 25 21 C 0.000000 22 C 6.883707 0.000000 23 C 4.793958 8.842641 0.000000 24 C 7.837032 2.538237 9.782031 0.000000 25 C 2.090758 7.714221 5.337647 8.011880 0.000000 26 C 8.962248 3.032464 11.089395 1.400410 9.214444 27 C 7.905031 3.763405 9.719288 1.400180 7.717968 28 C 9.991667 4.412564 12.187476 2.421604 10.032186 29 C 9.051853 4.946531 10.949371 2.421763 8.671952 30 C 10.033086 5.208671 12.125539 2.794253 9.787226 31 C 11.264538 6.620034 13.397119 4.229574 10.867047 32 H 4.832378 4.221654 4.844509 5.693783 5.970309 33 H 3.239841 3.839502 6.111256 4.610210 3.884119 34 H 2.644988 4.512853 5.148845 5.949180 4.135966 35 H 6.342212 4.879202 5.738566 4.915868 6.512684 36 H 6.020543 5.792053 4.339991 6.411914 6.495221 37 H 6.910527 4.657988 5.956807 5.393501 7.551827 38 H 3.706184 5.655023 5.089522 5.584824 3.186864 39 H 4.601294 7.259711 3.369524 7.387641 4.190711 40 H 4.716414 8.514412 2.161245 9.972007 6.020285 41 H 5.589457 9.419010 2.144021 9.810762 5.315637 42 H 1.080335 6.930160 4.875622 8.206812 3.150129 43 H 7.622429 1.079864 9.812715 2.942948 8.518520 44 H 3.134926 8.552221 5.900726 8.603023 1.080376 45 H 9.178620 2.745563 11.343465 2.162024 9.655592 46 H 7.215579 4.024601 8.804395 2.146264 6.909659 47 H 10.891911 5.076191 13.183341 3.404405 10.994663 48 H 9.319136 5.884809 11.090366 3.404817 8.701116 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804442 6.147600 8.073928 7.526051 8.390383 33 H 5.750910 4.818963 6.824304 6.056882 6.956291 34 H 7.015440 6.353561 8.222014 7.663180 8.508155 35 H 6.210160 4.757834 7.160890 5.938272 7.045148 36 H 7.669205 6.419412 8.737467 7.657774 8.733835 37 H 6.493514 5.652805 7.607476 6.899449 7.785898 38 H 6.944152 5.172175 7.784636 6.247588 7.483267 39 H 8.780638 6.968208 9.661166 8.040817 9.333611 40 H 11.149578 10.204575 12.379738 11.532046 12.556143 41 H 11.192482 9.447355 12.120979 10.522439 11.817574 42 H 9.263752 8.441008 10.375526 9.645602 10.549775 43 H 2.930432 4.299435 4.259046 5.300319 5.283883 44 H 9.809202 8.158671 10.519602 8.993435 10.147792 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146517 3.393748 47 H 2.146991 3.872314 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797077 0.000000 33 H 8.270333 3.313866 0.000000 34 H 9.872267 2.594735 1.778499 0.000000 35 H 8.294476 3.058489 4.278994 4.728831 0.000000 36 H 10.021336 2.493457 4.742657 4.532180 1.775994 37 H 9.104815 2.475120 4.897105 4.856675 1.774472 38 H 8.649814 4.034889 2.569633 3.478565 3.478448 39 H 10.483945 4.302123 4.508535 4.618767 3.515522 40 H 13.915382 4.512840 6.141367 4.679021 6.467887 41 H 12.962891 5.792910 6.572435 6.160339 5.545455 42 H 11.829568 4.755437 3.633480 2.541233 6.740793 43 H 6.623991 5.157248 4.670294 5.287194 5.937313 44 H 11.132322 6.907457 4.774192 5.187607 7.119975 45 H 4.583849 6.829582 6.007225 7.069156 6.643169 46 H 4.598122 5.586601 4.273408 5.818462 3.954820 47 H 2.675287 8.948483 7.739552 9.080465 8.161437 48 H 2.675750 8.057711 6.507207 8.166284 6.183058 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977596 4.813994 0.000000 39 H 3.143481 4.684467 2.397743 0.000000 40 H 4.979104 6.186059 6.023272 4.948233 0.000000 41 H 4.515225 6.282290 4.737422 2.494677 4.297680 42 H 6.246794 7.042571 4.523112 5.257990 4.312450 43 H 6.830875 5.624829 6.643463 8.317676 9.353778 44 H 7.182732 8.308134 3.710947 4.566069 6.818829 45 H 7.950181 6.657004 7.497032 9.292682 11.200935 46 H 5.626203 5.096504 4.213278 5.940940 9.437005 47 H 9.706096 8.494167 8.831128 10.722187 13.289974 48 H 7.927241 7.346408 6.302421 8.005901 11.860464 41 42 43 44 45 41 H 0.000000 42 H 6.046180 0.000000 43 H 10.462222 7.600892 0.000000 44 H 5.546823 4.165933 9.359490 0.000000 45 H 11.636221 9.358118 2.296325 10.332012 0.000000 46 H 8.423839 7.820733 4.765342 7.320489 4.294493 47 H 13.174190 11.229210 4.716375 11.492216 2.455400 48 H 10.457878 10.006571 6.316262 8.899357 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833543 0.0627580 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2681505439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2260224385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1516 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 948. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000352 -0.000003086 -0.000002169 2 9 0.000000297 -0.000002083 -0.000000236 3 9 -0.000000468 0.000001768 0.000000241 4 8 -0.000000242 0.000001524 0.000000611 5 7 -0.000000395 -0.000000878 0.000002749 6 7 -0.000000197 -0.000000493 -0.000001206 7 7 -0.000000035 0.000000321 0.000003559 8 7 0.000000538 -0.000000785 0.000005084 9 7 -0.000000583 0.000001730 -0.000000229 10 6 -0.000000045 0.000000099 0.000000310 11 6 0.000000078 -0.000000281 -0.000001709 12 6 0.000000466 -0.000001292 0.000001172 13 6 -0.000000206 0.000000610 0.000000149 14 6 -0.000000258 0.000001101 -0.000002812 15 6 0.000000366 -0.000000998 -0.000001745 16 6 0.000000461 -0.000000433 -0.000000140 17 6 -0.000000308 0.000002239 0.000000485 18 6 0.000000227 -0.000001303 -0.000001526 19 6 -0.000000397 -0.000000177 -0.000000370 20 6 -0.000000403 0.000002529 0.000000508 21 6 0.000000566 -0.000001471 0.000003832 22 6 0.000000485 -0.000002984 -0.000001875 23 6 0.000000108 0.000001375 0.000000585 24 6 0.000000185 -0.000000775 -0.000001380 25 6 -0.000000079 0.000000541 0.000005129 26 6 0.000000263 -0.000001495 -0.000001931 27 6 -0.000000152 0.000000912 -0.000000689 28 6 -0.000000110 -0.000000886 -0.000001778 29 6 -0.000000067 0.000001403 -0.000000166 30 6 -0.000000115 0.000000604 -0.000000776 31 6 0.000000063 0.000001339 -0.000000714 32 1 0.000000201 -0.000001357 -0.000001915 33 1 0.000000285 -0.000001288 0.000001519 34 1 0.000000284 -0.000002310 0.000000910 35 1 -0.000000371 0.000001959 -0.000002434 36 1 -0.000000317 0.000001542 -0.000002812 37 1 -0.000000122 0.000000616 -0.000004094 38 1 -0.000000179 0.000001688 0.000001721 39 1 -0.000000527 0.000003005 0.000000656 40 1 0.000000254 -0.000001092 -0.000000213 41 1 -0.000000597 0.000003791 0.000000785 42 1 0.000000333 -0.000002556 0.000003330 43 1 0.000000641 -0.000003903 -0.000002074 44 1 -0.000000208 0.000001456 0.000005927 45 1 0.000000402 -0.000002841 -0.000002177 46 1 -0.000000294 0.000001523 -0.000000385 47 1 0.000000254 -0.000001633 -0.000001802 48 1 -0.000000438 0.000002724 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000093 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= 4.96D-11 DEPred=-2.91D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00229 0.00305 0.00350 0.00481 0.00614 Eigenvalues --- 0.00827 0.00991 0.01201 0.01487 0.01546 Eigenvalues --- 0.01714 0.01864 0.01964 0.02086 0.02104 Eigenvalues --- 0.02151 0.02166 0.02178 0.02195 0.02206 Eigenvalues --- 0.02211 0.02216 0.02224 0.02250 0.02263 Eigenvalues --- 0.02274 0.02285 0.02307 0.02335 0.02483 Eigenvalues --- 0.02519 0.02750 0.03020 0.03828 0.03917 Eigenvalues --- 0.04962 0.05271 0.05370 0.05553 0.05617 Eigenvalues --- 0.05694 0.05968 0.06501 0.06575 0.06908 Eigenvalues --- 0.07805 0.08320 0.08356 0.09334 0.12338 Eigenvalues --- 0.14567 0.15000 0.15381 0.15941 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16035 0.16107 0.16174 0.16398 0.17128 Eigenvalues --- 0.17677 0.19689 0.20645 0.21974 0.22144 Eigenvalues --- 0.22811 0.23157 0.23330 0.23916 0.24072 Eigenvalues --- 0.24370 0.24728 0.24853 0.25020 0.25229 Eigenvalues --- 0.25601 0.25889 0.26378 0.26894 0.27609 Eigenvalues --- 0.28741 0.29543 0.29850 0.30863 0.32057 Eigenvalues --- 0.32613 0.33056 0.33418 0.34507 0.34518 Eigenvalues --- 0.34544 0.34696 0.34733 0.34917 0.35101 Eigenvalues --- 0.35479 0.35489 0.35556 0.35650 0.35679 Eigenvalues --- 0.35716 0.35739 0.36008 0.36068 0.36221 Eigenvalues --- 0.36331 0.40430 0.41491 0.42123 0.42718 Eigenvalues --- 0.43114 0.43501 0.44507 0.45977 0.46506 Eigenvalues --- 0.46601 0.46824 0.47488 0.47812 0.47859 Eigenvalues --- 0.48166 0.49300 0.49687 0.50348 0.52010 Eigenvalues --- 0.52464 0.53572 0.55009 0.56388 0.61162 Eigenvalues --- 0.64218 0.65296 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.48279696D-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: 0.38218 0.61782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.674964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705472 2.595696 2 9 0 -3.549876 -0.990192 1.769145 3 9 0 -6.992488 -0.954796 -1.395950 4 8 0 -0.814892 0.233649 -1.268174 5 7 0 -2.115258 2.018405 0.699945 6 7 0 1.554691 -1.054353 0.250361 7 7 0 -1.846399 2.725141 -0.422484 8 7 0 -3.654869 3.571674 0.625299 9 7 0 8.629511 0.996500 -1.668734 10 6 0 -1.513369 -0.223559 -0.136405 11 6 0 -0.879272 -1.582856 0.286747 12 6 0 -1.363383 0.816526 1.001590 13 6 0 -2.998598 -0.432823 -0.467606 14 6 0 -0.818236 -2.562376 -0.889788 15 6 0 0.488386 -1.411212 0.896980 16 6 0 -3.943185 -0.800864 0.488923 17 6 0 -3.470791 -0.251681 -1.767524 18 6 0 2.657460 -0.985944 1.075778 19 6 0 -5.286567 -0.982362 0.210800 20 6 0 -4.810202 -0.423464 -2.099762 21 6 0 -3.199336 2.529201 1.301115 22 6 0 2.415496 -1.303135 2.383785 23 6 0 -5.696045 -0.785869 -1.098680 24 6 0 3.952205 -0.574303 0.499647 25 6 0 -2.796644 3.644134 -0.421103 26 6 0 5.150546 -0.725422 1.208371 27 6 0 3.987719 -0.017365 -0.784511 28 6 0 6.355418 -0.321097 0.656550 29 6 0 5.187326 0.388450 -1.347653 30 6 0 6.376851 0.239123 -0.626089 31 6 0 7.622663 0.657749 -1.203022 32 1 0 -1.531799 -1.999882 1.058737 33 1 0 -0.308684 1.079703 1.102093 34 1 0 -1.729354 0.428570 1.951080 35 1 0 -0.158107 -2.178083 -1.668086 36 1 0 -1.813796 -2.713970 -1.313578 37 1 0 -0.436496 -3.528246 -0.550809 38 1 0 -1.009719 1.181121 -1.367986 39 1 0 -2.757237 0.025110 -2.533745 40 1 0 -5.983814 -1.264752 0.989104 41 1 0 -5.164349 -0.280431 -3.113291 42 1 0 -3.608010 2.119628 2.213452 43 1 0 3.100203 -1.310020 3.218792 44 1 0 -2.865161 4.390483 -1.199229 45 1 0 5.151549 -1.173432 2.195809 46 1 0 3.060996 0.095044 -1.334521 47 1 0 7.278855 -0.442819 1.211042 48 1 0 5.206654 0.821383 -2.341338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752910 4.676607 0.000000 4 O 4.601427 4.266525 6.292172 0.000000 5 N 5.072871 3.500424 6.084412 2.958006 0.000000 6 N 2.560173 5.326108 8.704856 3.095128 4.807545 7 N 5.961401 4.637755 6.400922 2.826080 1.353370 8 N 7.157561 4.704256 5.976125 4.774214 2.188291 9 N 9.348763 12.810286 15.745756 9.483624 11.050113 10 C 3.851392 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111411 6.371604 2.391990 3.829814 12 C 3.662605 2.938388 6.369663 2.406744 1.449420 13 C 5.013789 2.370152 4.133453 2.419436 2.855168 14 C 3.921337 4.123536 6.400149 2.821514 5.019270 15 C 1.745436 4.152769 7.837686 3.015293 4.310459 16 C 5.233184 1.352592 3.588132 3.734143 3.366618 17 C 6.249744 3.613817 3.610372 2.745669 3.616513 18 C 2.534641 6.245942 9.961521 4.363341 5.652097 19 C 6.540930 2.333366 2.343623 4.864353 4.393298 20 C 7.397921 4.108289 2.353728 4.133502 4.589532 21 C 5.940767 3.567641 5.813811 4.190034 1.340725 22 C 1.715843 6.005113 10.144846 5.112134 5.864783 23 C 7.495839 3.587786 1.340772 4.989370 4.890914 24 C 3.982048 7.620092 11.114152 5.148125 6.601239 25 C 7.097621 5.180880 6.301237 4.034387 2.089026 26 C 4.706721 8.722495 12.421287 6.529896 7.783251 27 C 4.968619 8.017661 11.037100 4.833426 6.602598 28 C 6.080643 9.990016 13.519650 7.444841 8.787918 29 C 6.287036 9.378368 12.253756 6.004740 7.757394 30 C 6.760108 10.285342 13.444603 7.220351 8.777251 31 C 8.191300 11.677975 14.705106 8.448457 10.014977 32 H 2.775946 2.365753 6.077567 3.304109 4.076247 33 H 3.336508 3.903172 7.419747 2.567142 2.075234 34 H 3.342388 2.315229 6.388810 3.352288 2.059572 35 H 4.387250 4.972900 6.948327 2.531353 5.200819 36 H 4.788434 3.935551 5.469948 3.112608 5.151750 37 H 3.828447 4.638646 7.093514 3.848331 5.928572 38 H 5.213315 4.583512 6.352673 0.972432 2.489899 39 H 6.456324 4.491545 4.493567 2.327631 3.852547 40 H 6.947516 2.570584 2.608060 5.835947 5.082171 41 H 8.350635 5.191191 2.597330 4.752527 5.396515 42 H 5.819433 3.141937 5.825338 4.845632 2.128205 43 H 2.452850 6.813760 11.103353 6.151727 6.680123 44 H 8.044327 6.183182 6.756148 4.635475 3.129852 45 H 4.440702 8.713806 12.665945 7.041127 8.076628 46 H 4.896776 7.383367 10.108338 3.878933 5.884894 47 H 6.781881 10.856911 14.516534 8.491929 9.724619 48 H 7.107959 9.841478 12.363965 6.144601 8.018271 6 7 8 9 10 6 N 0.000000 7 N 5.128811 0.000000 8 N 6.977121 2.255001 0.000000 9 N 7.611965 10.690464 12.759314 0.000000 10 C 3.201999 2.981205 4.423800 10.330276 0.000000 11 C 2.490947 4.471821 5.864106 10.044598 1.558469 12 C 3.546785 2.429836 3.603241 10.345093 1.548969 13 C 4.651260 3.361894 4.202514 11.777037 1.536031 14 C 3.033950 5.406785 6.925932 10.125822 2.553598 15 C 1.297101 4.929667 6.486102 8.868928 2.546650 16 C 5.508884 4.202366 4.384154 12.882495 2.574552 17 C 5.474633 3.648185 4.514147 12.164910 2.548105 18 C 1.379164 6.025088 7.798737 6.864971 4.409811 19 C 6.841751 5.097194 4.855254 14.181177 3.864371 20 C 6.814174 4.638006 4.972109 13.521390 3.842375 21 C 6.045388 2.199915 1.323249 12.291900 3.533644 22 C 2.313953 6.501223 7.981564 7.766931 4.790911 23 C 7.380052 5.253971 5.111427 14.447262 4.328620 24 C 2.457777 6.735018 8.664438 5.389480 5.513627 25 C 6.439002 1.321936 1.355270 11.795065 4.084959 26 C 3.735794 7.970151 9.815312 4.831764 6.816748 27 C 2.840058 6.456728 8.560252 4.832805 5.542971 28 C 4.873360 8.815536 10.740600 3.509203 7.909242 29 C 4.222721 7.469227 9.602597 3.510193 6.836739 30 C 5.068972 8.593229 10.644589 2.595228 7.918929 31 C 6.470232 9.723501 11.790523 1.159907 9.240208 32 H 3.327750 4.961737 5.978088 10.939362 2.141035 33 H 2.958345 2.719626 4.199310 9.358191 2.164171 34 H 3.984527 3.304806 3.917194 10.987797 2.197616 35 H 2.806579 5.333241 7.109617 9.343458 2.828948 36 H 4.067793 5.511718 6.830674 11.088570 2.770946 37 H 3.275186 6.411641 7.883528 10.193898 3.500334 38 H 3.767305 1.994493 4.084696 9.645688 1.934834 39 H 5.244922 3.546437 4.833572 11.460797 2.712247 40 H 7.577537 5.918617 5.380275 15.024202 4.726070 41 H 7.553715 5.223284 5.576226 13.927953 4.711129 42 H 6.370350 3.227705 2.152409 12.887580 3.924267 43 H 3.356420 7.349169 8.728582 7.731830 5.807133 44 H 7.161190 2.101088 2.150113 11.994459 4.924055 45 H 4.091007 8.427669 10.125983 5.633784 7.124788 46 H 2.470207 5.641963 7.812214 5.650900 4.739389 47 H 5.836346 9.796665 11.662143 3.491278 8.897578 48 H 4.855113 7.553268 9.741233 3.492708 7.149290 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910432 3.076884 0.000000 15 C 1.507427 2.898759 3.870193 2.494990 0.000000 16 C 3.168587 3.087743 1.393788 3.843056 4.491976 17 C 3.564832 3.640086 1.394835 3.625711 4.911127 18 C 3.672513 4.406992 5.888885 4.292907 2.217590 19 C 4.448664 4.387793 2.448884 4.865565 5.831367 20 C 4.742555 4.799638 2.438428 4.687727 6.166939 21 C 4.829147 2.528576 3.455757 6.032732 5.411975 22 C 3.915522 4.547895 6.180638 4.770639 2.436396 23 C 5.075027 5.074522 2.792690 5.195444 6.528468 24 C 4.940211 5.517411 7.019206 5.351642 3.585573 25 C 5.612378 3.474717 4.082220 6.531043 6.171327 26 C 6.159813 6.697136 8.324846 6.588097 4.722606 27 C 5.223597 5.702616 7.005831 5.439243 4.124991 28 C 7.353199 7.809810 9.421987 7.673057 5.972288 29 C 6.584902 6.972373 8.273955 6.706996 5.509737 30 C 7.536856 7.930571 9.400834 7.725749 6.302171 31 C 8.917546 9.253893 10.702400 9.039695 7.719360 32 H 1.093467 2.822018 2.633799 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182341 2.623366 34 H 2.745629 1.089025 2.864092 4.224503 3.068272 35 H 2.166967 4.188979 3.543370 1.090504 2.754198 36 H 2.171127 4.245854 2.706115 1.092575 3.447287 37 H 2.163814 4.705965 4.019071 1.092491 2.726414 38 H 3.224086 2.423406 2.714984 3.778771 3.754274 39 H 3.750664 3.881722 2.129998 3.627314 4.936290 40 H 5.162445 5.067570 3.424270 5.647766 6.474512 41 H 5.623029 5.708144 3.422477 5.388872 7.022417 42 H 4.986641 2.864443 3.751594 6.271690 5.566003 43 H 4.950510 5.418651 7.180138 5.814033 3.496090 44 H 6.467817 4.457815 4.880303 7.254509 7.021398 45 H 6.339002 6.915954 8.606229 6.862099 4.846502 46 H 4.579255 5.055006 6.144011 4.723146 3.723806 47 H 8.289092 8.736023 10.413645 8.629535 6.866359 48 H 7.051645 7.371606 8.509411 7.060886 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629266 6.795511 0.000000 19 C 1.383825 2.782930 7.990980 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507463 4.150125 6.834404 4.228050 4.783209 22 C 6.653991 7.279238 1.367493 8.009154 8.549078 23 C 2.365001 2.384211 8.634197 1.386009 1.384998 24 C 7.898647 7.768206 1.475717 9.252289 9.141086 25 C 4.679819 4.176685 7.309276 5.291832 4.839180 26 C 9.122458 9.132789 2.510166 10.487826 10.500068 27 C 8.070610 7.526659 2.483629 9.377327 8.904955 28 C 10.311135 10.121035 3.780565 11.669267 11.501253 29 C 9.389021 8.691896 3.763270 10.677563 10.058601 30 C 10.432064 9.925715 4.269779 11.757029 11.303136 31 C 11.779603 11.144974 5.705076 13.089579 12.511966 32 H 2.752656 3.847551 4.310250 3.981536 4.817587 33 H 4.137887 4.472830 3.614637 5.461304 5.724950 34 H 2.924116 4.162134 4.691603 4.203935 5.160127 35 H 4.569052 3.833378 4.108212 5.591159 4.990693 36 H 3.382792 3.002426 5.356046 4.169213 3.852656 37 H 4.562513 4.628522 4.322227 5.530349 5.582852 38 H 3.997699 2.875662 4.910841 5.046252 4.189733 39 H 3.350407 1.082991 6.585578 3.865882 2.145746 40 H 2.151637 3.865306 8.646205 1.082430 3.409725 41 H 3.839015 2.163343 8.900941 3.399592 1.083106 42 H 3.408168 4.635742 7.084842 4.055923 5.149407 43 H 7.571046 8.316333 2.212138 8.915901 9.573271 44 H 5.564357 4.715871 8.036228 6.059609 5.269557 45 H 9.261017 9.534274 2.740456 10.626902 10.874321 46 H 7.292884 6.555300 2.672250 8.557491 7.925290 47 H 11.250948 11.156311 4.655166 12.616712 12.534237 48 H 9.713990 8.762351 4.630497 10.948726 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793982 8.842638 0.000000 24 C 7.837004 2.538237 9.782032 0.000000 25 C 2.090758 7.714225 5.337656 8.011863 0.000000 26 C 8.962238 3.032466 11.089395 1.400410 9.214447 27 C 7.904973 3.763401 9.719290 1.400180 7.717916 28 C 9.991646 4.412564 12.187478 2.421604 10.032179 29 C 9.051790 4.946527 10.949374 2.421763 8.671894 30 C 10.033042 5.208669 12.125542 2.794253 9.787192 31 C 11.264488 6.620033 13.397123 4.229574 10.867007 32 H 4.832393 4.221653 4.844505 5.693783 5.970316 33 H 3.239834 3.839506 6.111254 4.610190 3.884118 34 H 2.644987 4.512851 5.148839 5.949162 4.135965 35 H 6.342220 4.879204 5.738575 4.915877 6.512684 36 H 6.020564 5.792052 4.340002 6.411921 6.495228 37 H 6.910541 4.657985 5.956816 5.393509 7.551831 38 H 3.706190 5.655034 5.089522 5.584824 3.186866 39 H 4.601313 7.259718 3.369524 7.387650 4.190722 40 H 4.716435 8.514401 2.161245 9.971999 6.020291 41 H 5.589480 9.419014 2.144021 9.810772 5.315648 42 H 1.080335 6.930147 4.875656 8.206780 3.150129 43 H 7.622421 1.079864 9.812711 2.942947 8.518525 44 H 3.134926 8.552228 5.900732 8.603008 1.080376 45 H 9.178630 2.745568 11.343464 2.162024 9.655616 46 H 7.215502 4.024596 8.804397 2.146265 6.909581 47 H 10.891901 5.076192 13.183343 3.404405 10.994669 48 H 9.319055 5.884804 11.090370 3.404817 8.701035 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804438 6.147603 8.073926 7.526054 8.390383 33 H 5.750910 4.818912 6.824295 6.056832 6.956261 34 H 7.015436 6.353523 8.222004 7.663141 8.508129 35 H 6.210155 4.757865 7.160890 5.938302 7.045163 36 H 7.669199 6.419436 8.737466 7.657799 8.733848 37 H 6.493502 5.652838 7.607471 6.899482 7.785912 38 H 6.944162 5.172156 7.784642 6.247569 7.483260 39 H 8.780647 6.968218 9.661176 8.040828 9.333623 40 H 11.149571 10.204566 12.379731 11.532038 12.556135 41 H 11.192490 9.447368 12.120990 10.522455 11.817589 42 H 9.263736 8.440949 10.375499 9.645537 10.549727 43 H 2.930436 4.299428 4.259047 5.300312 5.283879 44 H 9.809209 8.158620 10.519600 8.993378 10.147761 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270300 3.313871 0.000000 34 H 9.872239 2.594742 1.778499 0.000000 35 H 8.294493 3.058488 4.278988 4.728829 0.000000 36 H 10.021350 2.493456 4.742656 4.532183 1.775994 37 H 9.104833 2.475121 4.897103 4.856678 1.774471 38 H 8.649806 4.034890 2.569635 3.478564 3.478442 39 H 10.483958 4.302119 4.508536 4.618765 3.515523 40 H 13.915374 4.512838 6.141363 4.679014 6.467897 41 H 12.962908 5.792905 6.572436 6.160335 5.545463 42 H 11.829514 4.755458 3.633472 2.541232 6.740807 43 H 6.623986 5.157246 4.670300 5.287193 5.937314 44 H 11.132285 6.907462 4.774193 5.187606 7.119974 45 H 4.583850 6.829575 6.007243 7.069168 6.643151 46 H 4.598122 5.586607 4.273334 5.818408 3.954871 47 H 2.675287 8.948479 7.739553 9.080463 8.161429 48 H 2.675749 8.057717 6.507142 8.166233 6.183100 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977591 4.813990 0.000000 39 H 3.143477 4.684465 2.397744 0.000000 40 H 4.979119 6.186071 6.023271 4.948233 0.000000 41 H 4.515228 6.282293 4.737423 2.494678 4.297680 42 H 6.246824 7.042593 4.523119 5.258013 4.312482 43 H 6.830874 5.624825 6.643476 8.317684 9.353766 44 H 7.182736 8.308136 3.710950 4.566078 6.818833 45 H 7.950162 6.656974 7.497051 9.292690 11.200928 46 H 5.626242 5.096557 4.213242 5.940949 9.436995 47 H 9.706087 8.494152 8.831140 10.722198 13.289967 48 H 7.927277 7.346455 6.302390 8.005912 11.860455 41 42 43 44 45 41 H 0.000000 42 H 6.046211 0.000000 43 H 10.462225 7.600876 0.000000 44 H 5.546832 4.165933 9.359499 0.000000 45 H 11.636225 9.358121 2.296338 10.332041 0.000000 46 H 8.423854 7.820658 4.765334 7.320412 4.294493 47 H 13.174200 11.229194 4.716379 11.492227 2.455401 48 H 10.457897 10.006491 6.316253 8.899275 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627582 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2681351903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2260071330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2061 123. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003136 -0.000002088 2 9 0.000000327 -0.000002063 -0.000000390 3 9 -0.000000262 0.000001774 0.000000328 4 8 -0.000000193 0.000001475 0.000000564 5 7 0.000000180 -0.000000863 0.000002844 6 7 0.000000060 -0.000000365 -0.000001454 7 7 -0.000000036 0.000000531 0.000003708 8 7 0.000000215 -0.000000717 0.000005106 9 7 -0.000000271 0.000001823 -0.000000361 10 6 -0.000000036 0.000000178 0.000000144 11 6 0.000000038 -0.000000366 -0.000001637 12 6 0.000000247 -0.000001217 0.000001376 13 6 -0.000000072 0.000000605 0.000000110 14 6 -0.000000214 0.000001054 -0.000002815 15 6 0.000000149 -0.000001104 -0.000001633 16 6 0.000000045 -0.000000555 -0.000000022 17 6 -0.000000329 0.000002141 0.000000475 18 6 0.000000173 -0.000001388 -0.000001609 19 6 0.000000048 -0.000000176 -0.000000043 20 6 -0.000000437 0.000002554 0.000000549 21 6 0.000000292 -0.000001455 0.000003789 22 6 0.000000440 -0.000002916 -0.000001900 23 6 -0.000000219 0.000001404 0.000000218 24 6 0.000000095 -0.000000695 -0.000001329 25 6 -0.000000012 0.000000459 0.000004998 26 6 0.000000259 -0.000001597 -0.000001761 27 6 -0.000000139 0.000000875 -0.000000700 28 6 0.000000114 -0.000000913 -0.000001561 29 6 -0.000000187 0.000001482 -0.000000373 30 6 -0.000000060 0.000000629 -0.000000859 31 6 -0.000000352 0.000001211 -0.000000519 32 1 0.000000172 -0.000001265 -0.000001987 33 1 0.000000253 -0.000001344 0.000001465 34 1 0.000000379 -0.000002330 0.000000951 35 1 -0.000000351 0.000001968 -0.000002468 36 1 -0.000000291 0.000001574 -0.000002786 37 1 -0.000000163 0.000000640 -0.000004030 38 1 -0.000000260 0.000001632 0.000001713 39 1 -0.000000487 0.000003043 0.000000661 40 1 0.000000171 -0.000001099 -0.000000253 41 1 -0.000000593 0.000003788 0.000000767 42 1 0.000000463 -0.000002605 0.000003336 43 1 0.000000607 -0.000003927 -0.000002056 44 1 -0.000000154 0.000001452 0.000005908 45 1 0.000000404 -0.000002761 -0.000002279 46 1 -0.000000257 0.000001504 -0.000000371 47 1 0.000000225 -0.000001613 -0.000001816 48 1 -0.000000437 0.000002673 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001624 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 0.000000024 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= -8.19D-11 DEPred=-4.67D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00228 0.00303 0.00334 0.00492 0.00617 Eigenvalues --- 0.00833 0.00983 0.01220 0.01487 0.01546 Eigenvalues --- 0.01726 0.01871 0.01964 0.02085 0.02103 Eigenvalues --- 0.02151 0.02166 0.02183 0.02196 0.02206 Eigenvalues --- 0.02211 0.02216 0.02226 0.02250 0.02263 Eigenvalues --- 0.02275 0.02285 0.02306 0.02340 0.02488 Eigenvalues --- 0.02525 0.02751 0.03031 0.03809 0.03916 Eigenvalues --- 0.04965 0.05267 0.05374 0.05561 0.05617 Eigenvalues --- 0.05694 0.05984 0.06504 0.06563 0.06973 Eigenvalues --- 0.07824 0.08284 0.08373 0.09335 0.12342 Eigenvalues --- 0.14575 0.15023 0.15394 0.15927 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16034 0.16106 0.16171 0.16401 0.17138 Eigenvalues --- 0.17734 0.19767 0.20893 0.21972 0.22149 Eigenvalues --- 0.22817 0.23144 0.23258 0.23949 0.24076 Eigenvalues --- 0.24364 0.24732 0.24855 0.25027 0.25239 Eigenvalues --- 0.25543 0.25887 0.26389 0.26888 0.27613 Eigenvalues --- 0.28822 0.29492 0.29899 0.30770 0.32037 Eigenvalues --- 0.32655 0.32927 0.33596 0.34519 0.34544 Eigenvalues --- 0.34568 0.34700 0.34760 0.34910 0.35091 Eigenvalues --- 0.35481 0.35490 0.35544 0.35647 0.35690 Eigenvalues --- 0.35704 0.35752 0.36011 0.36070 0.36234 Eigenvalues --- 0.36371 0.40430 0.41501 0.42130 0.42719 Eigenvalues --- 0.42946 0.43514 0.44368 0.45939 0.46569 Eigenvalues --- 0.46605 0.46818 0.47524 0.47815 0.47886 Eigenvalues --- 0.48164 0.49266 0.49593 0.50345 0.51994 Eigenvalues --- 0.52472 0.53549 0.55023 0.56418 0.61287 Eigenvalues --- 0.64289 0.65399 1.28667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.17895026D-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= 2.28039075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 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0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-5.541225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705482 2.595692 2 9 0 -3.549870 -0.990172 1.769152 3 9 0 -6.992495 -0.954791 -1.395930 4 8 0 -0.814894 0.233637 -1.268187 5 7 0 -2.115249 2.018404 0.699931 6 7 0 1.554689 -1.054356 0.250360 7 7 0 -1.846402 2.725131 -0.422507 8 7 0 -3.654854 3.571680 0.625293 9 7 0 8.629508 0.996524 -1.668714 10 6 0 -1.513368 -0.223564 -0.136412 11 6 0 -0.879274 -1.582861 0.286743 12 6 0 -1.363373 0.816526 1.001577 13 6 0 -2.998599 -0.432825 -0.467606 14 6 0 -0.818237 -2.562383 -0.889790 15 6 0 0.488384 -1.411217 0.896977 16 6 0 -3.943183 -0.800853 0.488930 17 6 0 -3.470796 -0.251694 -1.767523 18 6 0 2.657458 -0.985949 1.075778 19 6 0 -5.286568 -0.982350 0.210814 20 6 0 -4.810209 -0.423474 -2.099755 21 6 0 -3.199316 2.529211 1.301112 22 6 0 2.415494 -1.303143 2.383784 23 6 0 -5.696050 -0.785867 -1.098667 24 6 0 3.952203 -0.574303 0.499650 25 6 0 -2.796643 3.644128 -0.421120 26 6 0 5.150546 -0.725448 1.208364 27 6 0 3.987714 -0.017336 -0.784496 28 6 0 6.355418 -0.321116 0.656547 29 6 0 5.187321 0.388486 -1.347633 30 6 0 6.376848 0.239135 -0.626078 31 6 0 7.622659 0.657768 -1.203006 32 1 0 -1.531802 -1.999884 1.058734 33 1 0 -0.308673 1.079702 1.102072 34 1 0 -1.729340 0.428575 1.951071 35 1 0 -0.158108 -2.178093 -1.668088 36 1 0 -1.813797 -2.713976 -1.313581 37 1 0 -0.436500 -3.528253 -0.550809 38 1 0 -1.009724 1.181108 -1.368004 39 1 0 -2.757244 0.025087 -2.533751 40 1 0 -5.983813 -1.264730 0.989123 41 1 0 -5.164359 -0.280450 -3.113284 42 1 0 -3.607980 2.119645 2.213457 43 1 0 3.100200 -1.310029 3.218791 44 1 0 -2.865167 4.390471 -1.199251 45 1 0 5.151550 -1.173483 2.195791 46 1 0 3.060989 0.095093 -1.334498 47 1 0 7.278857 -0.442858 1.211032 48 1 0 5.206647 0.821443 -2.341307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601434 4.266524 6.292172 0.000000 5 N 5.072876 3.500415 6.084410 2.958007 0.000000 6 N 2.560173 5.326103 8.704857 3.095131 4.807538 7 N 5.961411 4.637742 6.400910 2.826079 1.353370 8 N 7.157563 4.704246 5.976130 4.774219 2.188291 9 N 9.348762 12.810275 15.745761 9.483625 11.050092 10 C 3.851395 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111415 6.371603 2.391990 3.829814 12 C 3.662609 2.938384 6.369664 2.406744 1.449421 13 C 5.013787 2.370152 4.133453 2.419436 2.855166 14 C 3.921335 4.123547 6.400155 2.821511 5.019270 15 C 1.745436 4.152766 7.837684 3.015296 4.310457 16 C 5.233180 1.352592 3.588132 3.734143 3.366612 17 C 6.249742 3.613817 3.610372 2.745670 3.616516 18 C 2.534641 6.245935 9.961520 4.363346 5.652091 19 C 6.540924 2.333366 2.343623 4.864353 4.393293 20 C 7.397917 4.108290 2.353728 4.133503 4.589534 21 C 5.940765 3.567633 5.813820 4.190039 1.340725 22 C 1.715843 6.005105 10.144842 5.112141 5.864782 23 C 7.495833 3.587786 1.340772 4.989370 4.890912 24 C 3.982048 7.620084 11.114153 5.148128 6.601229 25 C 7.097628 5.180867 6.301229 4.034389 2.089026 26 C 4.706722 8.722489 12.421287 6.529902 7.783252 27 C 4.968618 8.017649 11.037103 4.833424 6.602569 28 C 6.080643 9.990008 13.519651 7.444845 8.787915 29 C 6.287034 9.378356 12.253760 6.004738 7.757363 30 C 6.760107 10.285332 13.444607 7.220352 8.777233 31 C 8.191299 11.677964 14.705111 8.448458 10.014957 32 H 2.775945 2.365758 6.077562 3.304109 4.076248 33 H 3.336519 3.903170 7.419747 2.567140 2.075234 34 H 3.342386 2.315226 6.388812 3.352288 2.059571 35 H 4.387248 4.972910 6.948337 2.531350 5.200818 36 H 4.788432 3.935568 5.469956 3.112602 5.151750 37 H 3.828443 4.638658 7.093518 3.848328 5.928571 38 H 5.213326 4.583508 6.352667 0.972432 2.489901 39 H 6.456324 4.491545 4.493567 2.327632 3.852553 40 H 6.947509 2.570584 2.608060 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752528 5.396518 42 H 5.819426 3.141934 5.825356 4.845637 2.128205 43 H 2.452850 6.813750 11.103347 6.151734 6.680122 44 H 8.044337 6.183167 6.756134 4.635477 3.129852 45 H 4.440703 8.713802 12.665943 7.041135 8.076640 46 H 4.896774 7.383353 10.108341 3.878925 5.884851 47 H 6.781881 10.856905 14.516535 8.491935 9.724622 48 H 7.107957 9.841464 12.363972 6.144596 8.018230 6 7 8 9 10 6 N 0.000000 7 N 5.128810 0.000000 8 N 6.977114 2.255001 0.000000 9 N 7.611965 10.690454 12.759288 0.000000 10 C 3.201997 2.981201 4.423803 10.330270 0.000000 11 C 2.490947 4.471819 5.864107 10.044599 1.558469 12 C 3.546775 2.429837 3.603241 10.345072 1.548969 13 C 4.651259 3.361886 4.202518 11.777036 1.536031 14 C 3.033952 5.406781 6.925937 10.125830 2.553597 15 C 1.297101 4.929669 6.486100 8.868928 2.546650 16 C 5.508882 4.202353 4.384150 12.882490 2.574552 17 C 5.474634 3.648179 4.514159 12.164916 2.548105 18 C 1.379164 6.025091 7.798730 6.864971 4.409810 19 C 6.841750 5.097180 4.855251 14.181175 3.864370 20 C 6.814175 4.637998 4.972121 13.521397 3.842375 21 C 6.045379 2.199915 1.323248 12.291870 3.533648 22 C 2.313953 6.501232 7.981561 7.766929 4.790911 23 C 7.380053 5.253959 5.111431 14.447265 4.328620 24 C 2.457777 6.735017 8.664426 5.389479 5.513624 25 C 6.439000 1.321936 1.355270 11.795050 4.084959 26 C 3.735792 7.970164 9.815312 4.831764 6.816748 27 C 2.840061 6.456707 8.560221 4.832805 5.542963 28 C 4.873359 8.815545 10.740595 3.509202 7.909241 29 C 4.222723 7.469205 9.602563 3.510193 6.836731 30 C 5.068972 8.593221 10.644568 2.595228 7.918924 31 C 6.470232 9.723492 11.790499 1.159907 9.240203 32 H 3.327750 4.961735 5.978089 10.939362 2.141034 33 H 2.958334 2.719630 4.199309 9.358165 2.164171 34 H 3.984514 3.304806 3.917192 10.987772 2.197616 35 H 2.806581 5.333236 7.109621 9.343467 2.828948 36 H 4.067794 5.511711 6.830680 11.088578 2.770945 37 H 3.275190 6.411637 7.883531 10.193911 3.500334 38 H 3.767309 1.994493 4.084701 9.645688 1.934833 39 H 5.244925 3.546437 4.833589 11.460807 2.712248 40 H 7.577535 5.918602 5.380267 15.024197 4.726070 41 H 7.553717 5.223278 5.576242 13.927965 4.711130 42 H 6.370337 3.227705 2.152409 12.887543 3.924273 43 H 3.356420 7.349179 8.728577 7.731826 5.807134 44 H 7.161191 2.101089 2.150113 11.994450 4.924054 45 H 4.091003 8.427693 10.125996 5.633784 7.124791 46 H 2.470212 5.641925 7.812169 5.650901 4.739377 47 H 5.836344 9.796680 11.662145 3.491277 8.897579 48 H 4.855116 7.553232 9.741187 3.492708 7.149279 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898756 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843064 4.491975 17 C 3.564829 3.640089 1.394835 3.625709 4.911127 18 C 3.672513 4.406983 5.888884 4.292908 2.217589 19 C 4.448665 4.387792 2.448884 4.865574 5.831365 20 C 4.742553 4.799640 2.438428 4.687727 6.166938 21 C 4.829149 2.528576 3.455764 6.032737 5.411971 22 C 3.915522 4.547893 6.180637 4.770638 2.436396 23 C 5.075026 5.074522 2.792690 5.195449 6.528467 24 C 4.940211 5.517398 7.019205 5.351645 3.585573 25 C 5.612378 3.474717 4.082216 6.531042 6.171328 26 C 6.159811 6.697133 8.324846 6.588092 4.722605 27 C 5.223600 5.702588 7.005827 5.439257 4.124993 28 C 7.353198 7.809802 9.421987 7.673055 5.972287 29 C 6.584905 6.972345 8.273952 6.707010 5.509738 30 C 7.536857 7.930552 9.400832 7.725755 6.302171 31 C 8.917547 9.253873 10.702398 9.039702 7.719359 32 H 1.093467 2.822021 2.633796 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182339 2.623365 34 H 2.745629 1.089025 2.864093 4.224504 3.068265 35 H 2.166967 4.188976 3.543375 1.090504 2.754198 36 H 2.171127 4.245855 2.706119 1.092575 3.447287 37 H 2.163814 4.705965 4.019073 1.092491 2.726414 38 H 3.224086 2.423408 2.714981 3.778767 3.754280 39 H 3.750661 3.881726 2.129998 3.627307 4.936290 40 H 5.162447 5.067568 3.424270 5.647777 6.474510 41 H 5.623026 5.708147 3.422477 5.388870 7.022417 42 H 4.986644 2.864443 3.751606 6.271698 5.565996 43 H 4.950510 5.418649 7.180136 5.814033 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021401 45 H 6.338998 6.915960 8.606230 6.862086 4.846499 46 H 4.579260 5.054967 6.144006 4.723171 3.723808 47 H 8.289090 8.736020 10.413646 8.629529 6.866358 48 H 7.051649 7.371571 8.509407 7.060907 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795512 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150139 6.834393 4.228052 4.783223 22 C 6.653986 7.279238 1.367493 8.009148 8.549077 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898643 7.768209 1.475717 9.252286 9.141090 25 C 4.679808 4.176687 7.309277 5.291820 4.839179 26 C 9.122455 9.132792 2.510165 10.487824 10.500071 27 C 8.070604 7.526662 2.483629 9.377323 8.904960 28 C 10.311131 10.121039 3.780564 11.669265 11.501257 29 C 9.389015 8.691900 3.763270 10.677560 10.058607 30 C 10.432059 9.925719 4.269778 11.757026 11.303142 31 C 11.779598 11.144979 5.705076 13.089576 12.511973 32 H 2.752655 3.847544 4.310249 3.981534 4.817580 33 H 4.137886 4.472831 3.614628 5.461303 5.724951 34 H 2.924116 4.162137 4.691589 4.203936 5.160130 35 H 4.569061 3.833380 4.108213 5.591170 4.990699 36 H 3.382805 3.002422 5.356047 4.169226 3.852655 37 H 4.562521 4.628519 4.322229 5.530357 5.582850 38 H 3.997694 2.875658 4.910848 5.046246 4.189729 39 H 3.350408 1.082991 6.585582 3.865882 2.145746 40 H 2.151637 3.865306 8.646200 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408177 4.635761 7.084825 4.055935 5.149428 43 H 7.571040 8.316333 2.212138 8.915894 9.573269 44 H 5.564344 4.715869 8.036233 6.059593 5.269551 45 H 9.261015 9.534276 2.740455 10.626898 10.874322 46 H 7.292876 6.555303 2.672250 8.557487 7.925295 47 H 11.250945 11.156315 4.655166 12.616710 12.534241 48 H 9.713984 8.762355 4.630497 10.948723 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.793991 8.842634 0.000000 24 C 7.836987 2.538236 9.782032 0.000000 25 C 2.090758 7.714230 5.337648 8.011859 0.000000 26 C 8.962232 3.032467 11.089395 1.400410 9.214457 27 C 7.904939 3.763399 9.719292 1.400180 7.717892 28 C 9.991635 4.412565 12.187479 2.421604 10.032185 29 C 9.051753 4.946525 10.949377 2.421763 8.671869 30 C 10.033017 5.208667 12.125544 2.794253 9.787181 31 C 11.264460 6.620031 13.397126 4.229573 10.866993 32 H 4.832396 4.221652 4.844500 5.693783 5.970315 33 H 3.239832 3.839508 6.111254 4.610174 3.884119 34 H 2.644985 4.512841 5.148841 5.949144 4.135965 35 H 6.342224 4.879203 5.738584 4.915880 6.512684 36 H 6.020572 5.792051 4.340009 6.411923 6.495225 37 H 6.910545 4.657984 5.956819 5.393514 7.551830 38 H 3.706194 5.655045 5.089517 5.584829 3.186869 39 H 4.601329 7.259721 3.369524 7.387656 4.190730 40 H 4.716433 8.514394 2.161245 9.971994 6.020275 41 H 5.589497 9.419014 2.144021 9.810777 5.315650 42 H 1.080335 6.930132 4.875674 8.206757 3.150129 43 H 7.622412 1.079864 9.812706 2.942945 8.518531 44 H 3.134926 8.552238 5.900720 8.603010 1.080376 45 H 9.178636 2.745571 11.343462 2.162023 9.655639 46 H 7.215456 4.024593 8.804399 2.146265 6.909541 47 H 10.891897 5.076193 13.183344 3.404404 10.994683 48 H 9.319008 5.884801 11.090374 3.404816 8.700995 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147605 8.073924 7.526057 8.390384 33 H 5.750908 4.818876 6.824287 6.056796 6.956238 34 H 7.015427 6.353492 8.221991 7.663110 8.508105 35 H 6.210149 4.757882 7.160887 5.938318 7.045170 36 H 7.669194 6.419450 8.737463 7.657812 8.733853 37 H 6.493496 5.652860 7.607469 6.899503 7.785922 38 H 6.944175 5.172150 7.784652 6.247562 7.483262 39 H 8.780653 6.968224 9.661183 8.040836 9.333631 40 H 11.149567 10.204561 12.379726 11.532033 12.556130 41 H 11.192495 9.447377 12.120996 10.522466 11.817598 42 H 9.263722 8.440911 10.375480 9.645496 10.549695 43 H 2.930439 4.299423 4.259047 5.300307 5.283876 44 H 9.809225 8.158601 10.519612 8.993357 10.147757 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270275 3.313876 0.000000 34 H 9.872214 2.594746 1.778499 0.000000 35 H 8.294500 3.058489 4.278982 4.728827 0.000000 36 H 10.021357 2.493457 4.742655 4.532187 1.775994 37 H 9.104844 2.475121 4.897102 4.856679 1.774471 38 H 8.649807 4.034890 2.569637 3.478565 3.478438 39 H 10.483967 4.302111 4.508538 4.618768 3.515520 40 H 13.915369 4.512837 6.141362 4.679014 6.467909 41 H 12.962918 5.792897 6.572437 6.160339 5.545466 42 H 11.829479 4.755463 3.633468 2.541231 6.740814 43 H 6.623983 5.157246 4.670303 5.287184 5.937313 44 H 11.132277 6.907460 4.774195 5.187606 7.119973 45 H 4.583850 6.829571 6.007254 7.069167 6.643137 46 H 4.598122 5.586611 4.273284 5.818370 3.954900 47 H 2.675286 8.948476 7.739552 9.080454 8.161422 48 H 2.675749 8.057720 6.507097 8.166196 6.183124 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813987 0.000000 39 H 3.143465 4.684457 2.397743 0.000000 40 H 4.979135 6.186082 6.023265 4.948233 0.000000 41 H 4.515224 6.282289 4.737419 2.494677 4.297680 42 H 6.246838 7.042600 4.523124 5.258033 4.312490 43 H 6.830874 5.624824 6.643488 8.317687 9.353756 44 H 7.182731 8.308135 3.710952 4.566083 6.818814 45 H 7.950150 6.656956 7.497069 9.292694 11.200923 46 H 5.626264 5.096590 4.213224 5.940955 9.436990 47 H 9.706081 8.494144 8.831153 10.722205 13.289963 48 H 7.927297 7.346485 6.302376 8.005921 11.860450 41 42 43 44 45 41 H 0.000000 42 H 6.046234 0.000000 43 H 10.462225 7.600858 0.000000 44 H 5.546829 4.165933 9.359509 0.000000 45 H 11.636227 9.358118 2.296347 10.332069 0.000000 46 H 8.423863 7.820611 4.765327 7.320376 4.294493 47 H 13.174206 11.229180 4.716381 11.492248 2.455401 48 H 10.457910 10.006441 6.316247 8.899238 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685577250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264296628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000484 -0.000003135 -0.000002055 2 9 0.000000329 -0.000002092 -0.000000389 3 9 -0.000000302 0.000001764 0.000000296 4 8 -0.000000278 0.000001544 0.000000500 5 7 0.000000184 -0.000000800 0.000003084 6 7 -0.000000024 -0.000000396 -0.000001439 7 7 0.000000017 0.000000496 0.000003775 8 7 0.000000162 -0.000000742 0.000005035 9 7 -0.000000403 0.000001762 -0.000000328 10 6 -0.000000043 0.000000157 0.000000148 11 6 0.000000033 -0.000000371 -0.000001582 12 6 0.000000150 -0.000001166 0.000001297 13 6 -0.000000128 0.000000552 0.000000200 14 6 -0.000000211 0.000001041 -0.000002803 15 6 0.000000196 -0.000001107 -0.000001741 16 6 0.000000122 -0.000000514 -0.000000210 17 6 -0.000000318 0.000002154 0.000000523 18 6 0.000000164 -0.000001319 -0.000001573 19 6 0.000000041 -0.000000193 -0.000000029 20 6 -0.000000376 0.000002583 0.000000496 21 6 0.000000342 -0.000001616 0.000003676 22 6 0.000000466 -0.000002946 -0.000001892 23 6 -0.000000233 0.000001371 0.000000311 24 6 0.000000130 -0.000000695 -0.000001331 25 6 -0.000000045 0.000000640 0.000004996 26 6 0.000000202 -0.000001539 -0.000001730 27 6 -0.000000173 0.000000799 -0.000000680 28 6 0.000000099 -0.000000990 -0.000001299 29 6 -0.000000400 0.000001469 -0.000000529 30 6 -0.000000244 0.000000553 -0.000000787 31 6 0.000000188 0.000001407 -0.000000732 32 1 0.000000199 -0.000001284 -0.000001990 33 1 0.000000225 -0.000001348 0.000001450 34 1 0.000000403 -0.000002322 0.000000944 35 1 -0.000000365 0.000001960 -0.000002450 36 1 -0.000000297 0.000001575 -0.000002789 37 1 -0.000000171 0.000000631 -0.000004022 38 1 -0.000000210 0.000001610 0.000001703 39 1 -0.000000457 0.000003072 0.000000685 40 1 0.000000174 -0.000001111 -0.000000255 41 1 -0.000000611 0.000003793 0.000000756 42 1 0.000000479 -0.000002604 0.000003329 43 1 0.000000606 -0.000003945 -0.000002063 44 1 -0.000000127 0.000001464 0.000005908 45 1 0.000000401 -0.000002720 -0.000002285 46 1 -0.000000231 0.000001486 -0.000000369 47 1 0.000000255 -0.000001586 -0.000001816 48 1 -0.000000405 0.000002657 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000056 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= 1.86D-11 DEPred=-5.54D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00177 0.00299 0.00321 0.00550 0.00637 Eigenvalues --- 0.00837 0.00974 0.01250 0.01480 0.01560 Eigenvalues --- 0.01704 0.01867 0.01963 0.02084 0.02103 Eigenvalues --- 0.02152 0.02166 0.02182 0.02196 0.02206 Eigenvalues --- 0.02211 0.02216 0.02223 0.02250 0.02264 Eigenvalues --- 0.02274 0.02285 0.02310 0.02337 0.02482 Eigenvalues --- 0.02520 0.02746 0.03025 0.03782 0.03921 Eigenvalues --- 0.04963 0.05291 0.05350 0.05550 0.05618 Eigenvalues --- 0.05695 0.05970 0.06487 0.06557 0.06865 Eigenvalues --- 0.07832 0.08321 0.08480 0.09333 0.12379 Eigenvalues --- 0.14503 0.15244 0.15432 0.15921 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16034 0.16111 0.16170 0.16431 0.17120 Eigenvalues --- 0.17777 0.19833 0.20668 0.21983 0.22125 Eigenvalues --- 0.22831 0.23074 0.23286 0.24002 0.24067 Eigenvalues --- 0.24372 0.24717 0.24853 0.25023 0.25253 Eigenvalues --- 0.25526 0.25889 0.26445 0.26883 0.27526 Eigenvalues --- 0.28786 0.29502 0.29900 0.30900 0.32073 Eigenvalues --- 0.32685 0.32978 0.33547 0.34519 0.34541 Eigenvalues --- 0.34591 0.34695 0.34823 0.34920 0.35075 Eigenvalues --- 0.35486 0.35492 0.35544 0.35644 0.35698 Eigenvalues --- 0.35713 0.35767 0.36016 0.36077 0.36256 Eigenvalues --- 0.36368 0.40617 0.41621 0.42198 0.42738 Eigenvalues --- 0.43001 0.43505 0.44298 0.45917 0.46534 Eigenvalues --- 0.46769 0.46914 0.47502 0.47818 0.48007 Eigenvalues --- 0.48188 0.49231 0.49440 0.50310 0.52066 Eigenvalues --- 0.52472 0.53559 0.55171 0.56414 0.61281 Eigenvalues --- 0.64422 0.65392 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.08444229D-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: 0.23594 0.76406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87534 A3 2.09736 0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A49 2.11184 0.00000 -0.00000 0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 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-0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.823869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705476 2.595693 2 9 0 -3.549873 -0.990183 1.769148 3 9 0 -6.992491 -0.954791 -1.395940 4 8 0 -0.814893 0.233645 -1.268180 5 7 0 -2.115255 2.018404 0.699941 6 7 0 1.554691 -1.054355 0.250359 7 7 0 -1.846403 2.725136 -0.422493 8 7 0 -3.654865 3.571674 0.625300 9 7 0 8.629511 0.996510 -1.668725 10 6 0 -1.513368 -0.223561 -0.136409 11 6 0 -0.879273 -1.582859 0.286743 12 6 0 -1.363378 0.816526 1.001585 13 6 0 -2.998598 -0.432823 -0.467606 14 6 0 -0.818236 -2.562378 -0.889792 15 6 0 0.488385 -1.411214 0.896977 16 6 0 -3.943184 -0.800859 0.488926 17 6 0 -3.470794 -0.251686 -1.767523 18 6 0 2.657459 -0.985946 1.075778 19 6 0 -5.286567 -0.982355 0.210806 20 6 0 -4.810206 -0.423466 -2.099758 21 6 0 -3.199328 2.529204 1.301117 22 6 0 2.415495 -1.303138 2.383784 23 6 0 -5.696048 -0.785866 -1.098674 24 6 0 3.952204 -0.574304 0.499648 25 6 0 -2.796647 3.644130 -0.421107 26 6 0 5.150545 -0.725427 1.208371 27 6 0 3.987719 -0.017360 -0.784508 28 6 0 6.355418 -0.321099 0.656552 29 6 0 5.187326 0.388457 -1.347648 30 6 0 6.376850 0.239127 -0.626084 31 6 0 7.622662 0.657756 -1.203015 32 1 0 -1.531800 -1.999884 1.058733 33 1 0 -0.308679 1.079703 1.102083 34 1 0 -1.729346 0.428571 1.951076 35 1 0 -0.158106 -2.178085 -1.668089 36 1 0 -1.813796 -2.713971 -1.313583 37 1 0 -0.436497 -3.528248 -0.550813 38 1 0 -1.009722 1.181117 -1.367994 39 1 0 -2.757241 0.025101 -2.533748 40 1 0 -5.983813 -1.264741 0.989113 41 1 0 -5.164354 -0.280437 -3.113288 42 1 0 -3.607996 2.119633 2.213458 43 1 0 3.100201 -1.310024 3.218791 44 1 0 -2.865169 4.390477 -1.199235 45 1 0 5.151548 -1.173441 2.195807 46 1 0 3.060996 0.095052 -1.334517 47 1 0 7.278854 -0.442824 1.211044 48 1 0 5.206654 0.821395 -2.341330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601430 4.266525 6.292172 0.000000 5 N 5.072872 3.500418 6.084410 2.958007 0.000000 6 N 2.560173 5.326106 8.704857 3.095130 4.807543 7 N 5.961404 4.637747 6.400913 2.826080 1.353370 8 N 7.157560 4.704248 5.976123 4.774216 2.188291 9 N 9.348763 12.810281 15.745759 9.483626 11.050106 10 C 3.851392 2.892439 5.669383 1.406347 2.467418 11 C 2.834924 3.111413 6.371604 2.391990 3.829814 12 C 3.662605 2.938386 6.369663 2.406744 1.449420 13 C 5.013787 2.370152 4.133453 2.419436 2.855166 14 C 3.921337 4.123542 6.400153 2.821513 5.019270 15 C 1.745436 4.152768 7.837685 3.015295 4.310458 16 C 5.233181 1.352592 3.588132 3.734143 3.366614 17 C 6.249742 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245939 9.961521 4.363344 5.652095 19 C 6.540926 2.333366 2.343623 4.864353 4.393294 20 C 7.397919 4.108289 2.353728 4.133503 4.589532 21 C 5.940763 3.567635 5.813813 4.190036 1.340725 22 C 1.715843 6.005109 10.144844 5.112137 5.864782 23 C 7.495836 3.587786 1.340772 4.989370 4.890912 24 C 3.982048 7.620088 11.114153 5.148127 6.601236 25 C 7.097623 5.180871 6.301229 4.034388 2.089026 26 C 4.706721 8.722491 12.421288 6.529899 7.783249 27 C 4.968619 8.017657 11.037103 4.833428 6.602591 28 C 6.080643 9.990011 13.519651 7.444843 8.787915 29 C 6.287035 9.378364 12.253759 6.004741 7.757386 30 C 6.760107 10.285338 13.444606 7.220352 8.777245 31 C 8.191300 11.677971 14.705110 8.448459 10.014970 32 H 2.775946 2.365756 6.077565 3.304109 4.076247 33 H 3.336512 3.903171 7.419747 2.567141 2.075234 34 H 3.342385 2.315228 6.388811 3.352288 2.059571 35 H 4.387250 4.972906 6.948333 2.531351 5.200819 36 H 4.788434 3.935560 5.469953 3.112605 5.151750 37 H 3.828447 4.638652 7.093517 3.848330 5.928572 38 H 5.213320 4.583510 6.352669 0.972432 2.489901 39 H 6.456323 4.491545 4.493567 2.327631 3.852550 40 H 6.947512 2.570584 2.608060 5.835946 5.082165 41 H 8.350633 5.191191 2.597330 4.752527 5.396516 42 H 5.819427 3.141934 5.825345 4.845635 2.128205 43 H 2.452850 6.813754 11.103350 6.151730 6.680121 44 H 8.044330 6.183173 6.756136 4.635476 3.129852 45 H 4.440702 8.713802 12.665944 7.041130 8.076628 46 H 4.896776 7.383364 10.108341 3.878933 5.884886 47 H 6.781881 10.856906 14.516535 8.491932 9.724616 48 H 7.107958 9.841474 12.363970 6.144602 8.018261 6 7 8 9 10 6 N 0.000000 7 N 5.128813 0.000000 8 N 6.977119 2.255001 0.000000 9 N 7.611965 10.690463 12.759306 0.000000 10 C 3.201998 2.981203 4.423801 10.330274 0.000000 11 C 2.490947 4.471820 5.864106 10.044598 1.558469 12 C 3.546781 2.429836 3.603241 10.345084 1.548969 13 C 4.651260 3.361889 4.202514 11.777037 1.536031 14 C 3.033951 5.406783 6.925934 10.125825 2.553598 15 C 1.297101 4.929669 6.486101 8.868928 2.546650 16 C 5.508883 4.202358 4.384149 12.882494 2.574552 17 C 5.474634 3.648180 4.514152 12.164914 2.548105 18 C 1.379164 6.025091 7.798735 6.864971 4.409810 19 C 6.841751 5.097185 4.855249 14.181177 3.864370 20 C 6.814175 4.638000 4.972113 13.521394 3.842375 21 C 6.045384 2.199915 1.323248 12.291889 3.533645 22 C 2.313953 6.501227 7.981561 7.766930 4.790910 23 C 7.380053 5.253963 5.111425 14.447264 4.328620 24 C 2.457777 6.735020 8.664434 5.389480 5.513626 25 C 6.439003 1.321936 1.355270 11.795063 4.084959 26 C 3.735793 7.970156 9.815309 4.831764 6.816748 27 C 2.840059 6.456727 8.560246 4.832805 5.542970 28 C 4.873360 8.815540 10.740596 3.509203 7.909241 29 C 4.222721 7.469225 9.602590 3.510193 6.836737 30 C 5.068972 8.593229 10.644583 2.595228 7.918928 31 C 6.470232 9.723501 11.790516 1.159907 9.240207 32 H 3.327750 4.961736 5.978087 10.939362 2.141035 33 H 2.958341 2.719628 4.199310 9.358180 2.164171 34 H 3.984521 3.304806 3.917193 10.987786 2.197616 35 H 2.806580 5.333239 7.109619 9.343461 2.828948 36 H 4.067793 5.511714 6.830676 11.088573 2.770945 37 H 3.275188 6.411639 7.883529 10.193904 3.500334 38 H 3.767309 1.994493 4.084699 9.645690 1.934833 39 H 5.244924 3.546436 4.833579 11.460803 2.712248 40 H 7.577537 5.918608 5.380267 15.024200 4.726070 41 H 7.553717 5.223279 5.576231 13.927960 4.711130 42 H 6.370344 3.227705 2.152409 12.887564 3.924270 43 H 3.356420 7.349174 8.728578 7.731829 5.807133 44 H 7.161192 2.101088 2.150113 11.994461 4.924054 45 H 4.091006 8.427675 10.125982 5.633784 7.124788 46 H 2.470208 5.641959 7.812207 5.650900 4.739387 47 H 5.836346 9.796669 11.662139 3.491278 8.897577 48 H 4.855114 7.553263 9.741224 3.492708 7.149288 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898758 3.870193 2.494991 0.000000 16 C 3.168589 3.087742 1.393788 3.843061 4.491976 17 C 3.564830 3.640087 1.394835 3.625710 4.911127 18 C 3.672513 4.406988 5.888885 4.292907 2.217590 19 C 4.448665 4.387792 2.448884 4.865570 5.831366 20 C 4.742554 4.799639 2.438428 4.687727 6.166939 21 C 4.829147 2.528576 3.455760 6.032734 5.411973 22 C 3.915522 4.547893 6.180637 4.770639 2.436396 23 C 5.075027 5.074522 2.792690 5.195448 6.528468 24 C 4.940211 5.517405 7.019206 5.351643 3.585573 25 C 5.612378 3.474717 4.082217 6.531042 6.171328 26 C 6.159813 6.697132 8.324846 6.588097 4.722606 27 C 5.223597 5.702607 7.005831 5.439246 4.124992 28 C 7.353199 7.809804 9.421987 7.673058 5.972288 29 C 6.584903 6.972364 8.273955 6.706999 5.509737 30 C 7.536857 7.930563 9.400834 7.725752 6.302171 31 C 8.917546 9.253885 10.702400 9.039698 7.719360 32 H 1.093467 2.822020 2.633798 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182340 2.623366 34 H 2.745629 1.089025 2.864093 4.224504 3.068268 35 H 2.166967 4.188978 3.543373 1.090504 2.754198 36 H 2.171127 4.245855 2.706117 1.092575 3.447287 37 H 2.163814 4.705965 4.019072 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778769 3.754277 39 H 3.750662 3.881724 2.129998 3.627310 4.936290 40 H 5.162447 5.067568 3.424270 5.647773 6.474512 41 H 5.623027 5.708145 3.422477 5.388871 7.022417 42 H 4.986642 2.864443 3.751600 6.271694 5.565999 43 H 4.950510 5.418649 7.180136 5.814034 3.496089 44 H 6.467817 4.457815 4.880298 7.254507 7.021400 45 H 6.339002 6.915952 8.606228 6.862097 4.846502 46 H 4.579256 5.054996 6.144011 4.723151 3.723806 47 H 8.289092 8.736018 10.413645 8.629536 6.866359 48 H 7.051646 7.371596 8.509411 7.060891 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629264 6.795512 0.000000 19 C 1.383825 2.782930 7.990979 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507462 4.150131 6.834399 4.228048 4.783214 22 C 6.653988 7.279237 1.367493 8.009151 8.549077 23 C 2.365001 2.384211 8.634196 1.386009 1.384998 24 C 7.898645 7.768208 1.475717 9.252288 9.141089 25 C 4.679811 4.176684 7.309278 5.291823 4.839176 26 C 9.122456 9.132791 2.510166 10.487825 10.500070 27 C 8.070608 7.526662 2.483629 9.377326 8.904959 28 C 10.311133 10.121037 3.780565 11.669266 11.501255 29 C 9.389020 8.691900 3.763270 10.677563 10.058605 30 C 10.432062 9.925718 4.269779 11.757029 11.303140 31 C 11.779602 11.144977 5.705076 13.089579 12.511970 32 H 2.752656 3.847548 4.310250 3.981535 4.817583 33 H 4.137886 4.472830 3.614633 5.461303 5.724950 34 H 2.924116 4.162136 4.691596 4.203936 5.160129 35 H 4.569057 3.833380 4.108212 5.591166 4.990697 36 H 3.382799 3.002424 5.356046 4.169220 3.852656 37 H 4.562517 4.628520 4.322229 5.530354 5.582851 38 H 3.997696 2.875660 4.910845 5.046248 4.189730 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646203 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408171 4.635751 7.084833 4.055928 5.149417 43 H 7.571042 8.316332 2.212138 8.915897 9.573270 44 H 5.564348 4.715867 8.036232 6.059597 5.269550 45 H 9.261015 9.534275 2.740456 10.626899 10.874322 46 H 7.292883 6.555303 2.672250 8.557491 7.925294 47 H 11.250946 11.156313 4.655166 12.616711 12.534240 48 H 9.713990 8.762355 4.630497 10.948727 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.793985 8.842635 0.000000 24 C 7.836997 2.538237 9.782033 0.000000 25 C 2.090758 7.714227 5.337648 8.011864 0.000000 26 C 8.962232 3.032466 11.089395 1.400410 9.214450 27 C 7.904964 3.763401 9.719292 1.400180 7.717913 28 C 9.991639 4.412564 12.187479 2.421604 10.032182 29 C 9.051780 4.946527 10.949377 2.421763 8.671892 30 C 10.033033 5.208668 12.125544 2.794253 9.787191 31 C 11.264478 6.620032 13.397125 4.229574 10.867005 32 H 4.832394 4.221652 4.844503 5.693783 5.970315 33 H 3.239833 3.839506 6.111254 4.610183 3.884119 34 H 2.644986 4.512844 5.148840 5.949153 4.135965 35 H 6.342222 4.879204 5.738580 4.915878 6.512684 36 H 6.020567 5.792052 4.340006 6.411922 6.495225 37 H 6.910542 4.657986 5.956818 5.393511 7.551830 38 H 3.706192 5.655039 5.089519 5.584828 3.186868 39 H 4.601321 7.259720 3.369524 7.387654 4.190724 40 H 4.716431 8.514397 2.161245 9.971997 6.020280 41 H 5.589488 9.419014 2.144021 9.810775 5.315646 42 H 1.080335 6.930138 4.875664 8.206769 3.150129 43 H 7.622415 1.079864 9.812708 2.942946 8.518528 44 H 3.134926 8.552233 5.900722 8.603013 1.080376 45 H 9.178626 2.745568 11.343463 2.162024 9.655622 46 H 7.215492 4.024596 8.804400 2.146265 6.909577 47 H 10.891894 5.076192 13.183344 3.404405 10.994673 48 H 9.319043 5.884804 11.090374 3.404817 8.701030 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804438 6.147603 8.073925 7.526055 8.390383 33 H 5.750906 4.818901 6.824289 6.056820 6.956251 34 H 7.015428 6.353512 8.221995 7.663129 8.508118 35 H 6.210155 4.757869 7.160890 5.938306 7.045165 36 H 7.669199 6.419439 8.737466 7.657802 8.733850 37 H 6.493503 5.652843 7.607473 6.899487 7.785916 38 H 6.944167 5.172158 7.784647 6.247570 7.483264 39 H 8.780651 6.968222 9.661180 8.040833 9.333628 40 H 11.149569 10.204565 12.379729 11.532037 12.556134 41 H 11.192493 9.447373 12.120994 10.522461 11.817594 42 H 9.263725 8.440937 10.375487 9.645524 10.549713 43 H 2.930436 4.299427 4.259046 5.300311 5.283878 44 H 9.809216 8.158621 10.519606 8.993379 10.147765 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270289 3.313874 0.000000 34 H 9.872228 2.594744 1.778499 0.000000 35 H 8.294495 3.058489 4.278985 4.728828 0.000000 36 H 10.021353 2.493457 4.742655 4.532185 1.775994 37 H 9.104837 2.475121 4.897103 4.856679 1.774471 38 H 8.649809 4.034890 2.569636 3.478565 3.478440 39 H 10.483963 4.302115 4.508537 4.618766 3.515522 40 H 13.915373 4.512838 6.141363 4.679014 6.467904 41 H 12.962914 5.792902 6.572436 6.160337 5.545465 42 H 11.829499 4.755460 3.633470 2.541232 6.740811 43 H 6.623985 5.157246 4.670301 5.287186 5.937314 44 H 11.132287 6.907460 4.774194 5.187606 7.119973 45 H 4.583850 6.829574 6.007243 7.069161 6.643149 46 H 4.598122 5.586607 4.273321 5.818397 3.954876 47 H 2.675287 8.948478 7.739549 9.080455 8.161429 48 H 2.675749 8.057718 6.507128 8.166221 6.183105 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977587 4.813989 0.000000 39 H 3.143470 4.684461 2.397743 0.000000 40 H 4.979129 6.186077 6.023267 4.948233 0.000000 41 H 4.515226 6.282292 4.737421 2.494678 4.297680 42 H 6.246831 7.042596 4.523122 5.258023 4.312484 43 H 6.830874 5.624826 6.643482 8.317685 9.353760 44 H 7.182732 8.308135 3.710951 4.566079 6.818820 45 H 7.950161 6.656973 7.497057 9.292692 11.200925 46 H 5.626246 5.096563 4.213242 5.940953 9.436995 47 H 9.706087 8.494153 8.831145 10.722202 13.289964 48 H 7.927281 7.346462 6.302390 8.005918 11.860454 41 42 43 44 45 41 H 0.000000 42 H 6.046222 0.000000 43 H 10.462225 7.600865 0.000000 44 H 5.546826 4.165933 9.359503 0.000000 45 H 11.636227 9.358112 2.296339 10.332049 0.000000 46 H 8.423859 7.820646 4.765333 7.320410 4.294493 47 H 13.174204 11.229182 4.716379 11.492234 2.455401 48 H 10.457905 10.006477 6.316252 8.899273 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833541 0.0627582 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2683841396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262560755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3470 3240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000470 -0.000003157 -0.000002069 2 9 0.000000328 -0.000002076 -0.000000401 3 9 -0.000000265 0.000001768 0.000000313 4 8 -0.000000218 0.000001492 0.000000541 5 7 0.000000245 -0.000000800 0.000002910 6 7 0.000000103 -0.000000339 -0.000001467 7 7 -0.000000106 0.000000524 0.000003669 8 7 0.000000232 -0.000000672 0.000005109 9 7 -0.000000273 0.000001819 -0.000000363 10 6 0.000000007 0.000000169 0.000000103 11 6 0.000000052 -0.000000386 -0.000001621 12 6 0.000000213 -0.000001234 0.000001349 13 6 -0.000000056 0.000000588 0.000000200 14 6 -0.000000213 0.000001054 -0.000002786 15 6 0.000000085 -0.000001124 -0.000001642 16 6 0.000000071 -0.000000556 -0.000000019 17 6 -0.000000397 0.000002146 0.000000390 18 6 0.000000255 -0.000001368 -0.000001563 19 6 -0.000000003 -0.000000177 -0.000000071 20 6 -0.000000393 0.000002568 0.000000540 21 6 0.000000209 -0.000001500 0.000003764 22 6 0.000000432 -0.000002899 -0.000001976 23 6 -0.000000217 0.000001399 0.000000250 24 6 0.000000062 -0.000000703 -0.000001334 25 6 0.000000038 0.000000484 0.000004990 26 6 0.000000173 -0.000001581 -0.000001767 27 6 -0.000000129 0.000000825 -0.000000632 28 6 0.000000153 -0.000000935 -0.000001520 29 6 -0.000000266 0.000001509 -0.000000428 30 6 -0.000000107 0.000000598 -0.000000822 31 6 -0.000000243 0.000001253 -0.000000564 32 1 0.000000167 -0.000001270 -0.000001983 33 1 0.000000248 -0.000001343 0.000001455 34 1 0.000000380 -0.000002344 0.000000980 35 1 -0.000000351 0.000001969 -0.000002472 36 1 -0.000000302 0.000001575 -0.000002790 37 1 -0.000000166 0.000000639 -0.000004024 38 1 -0.000000252 0.000001630 0.000001725 39 1 -0.000000469 0.000003042 0.000000671 40 1 0.000000174 -0.000001092 -0.000000248 41 1 -0.000000586 0.000003778 0.000000778 42 1 0.000000493 -0.000002610 0.000003355 43 1 0.000000600 -0.000003935 -0.000002052 44 1 -0.000000149 0.000001455 0.000005912 45 1 0.000000416 -0.000002782 -0.000002299 46 1 -0.000000247 0.000001536 -0.000000362 47 1 0.000000235 -0.000001639 -0.000001830 48 1 -0.000000431 0.000002701 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005912 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -1.36D-12 DEPred=-1.82D-11 R= 7.48D-02 Trust test= 7.48D-02 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00306 0.00357 0.00472 0.00622 Eigenvalues --- 0.00832 0.00989 0.01175 0.01489 0.01547 Eigenvalues --- 0.01698 0.01868 0.01964 0.02087 0.02103 Eigenvalues --- 0.02151 0.02166 0.02175 0.02195 0.02206 Eigenvalues --- 0.02211 0.02217 0.02225 0.02250 0.02263 Eigenvalues --- 0.02274 0.02286 0.02305 0.02341 0.02482 Eigenvalues --- 0.02521 0.02746 0.03020 0.03833 0.03916 Eigenvalues --- 0.04964 0.05260 0.05367 0.05557 0.05616 Eigenvalues --- 0.05692 0.05993 0.06491 0.06555 0.06903 Eigenvalues --- 0.07829 0.08312 0.08372 0.09338 0.12340 Eigenvalues --- 0.14632 0.14876 0.15363 0.15913 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16036 0.16099 0.16167 0.16385 0.17106 Eigenvalues --- 0.17691 0.19628 0.20671 0.21971 0.22179 Eigenvalues --- 0.22816 0.23175 0.23358 0.23934 0.24053 Eigenvalues --- 0.24386 0.24738 0.24851 0.25025 0.25229 Eigenvalues --- 0.25597 0.25899 0.26363 0.26858 0.27667 Eigenvalues --- 0.28660 0.29619 0.29890 0.30717 0.32072 Eigenvalues --- 0.32688 0.32950 0.33301 0.34492 0.34520 Eigenvalues --- 0.34543 0.34687 0.34696 0.34904 0.35127 Eigenvalues --- 0.35486 0.35490 0.35555 0.35652 0.35671 Eigenvalues --- 0.35714 0.35780 0.36011 0.36071 0.36211 Eigenvalues --- 0.36364 0.40451 0.41436 0.42146 0.42699 Eigenvalues --- 0.43019 0.43523 0.44519 0.45941 0.46434 Eigenvalues --- 0.46636 0.46889 0.47474 0.47807 0.47874 Eigenvalues --- 0.48153 0.49255 0.49975 0.50383 0.51966 Eigenvalues --- 0.52490 0.53577 0.54969 0.56386 0.61096 Eigenvalues --- 0.63900 0.65184 1.28547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.83701032D-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= 2.30444159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 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0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.335478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705483 2.595694 2 9 0 -3.549870 -0.990152 1.769158 3 9 0 -6.992496 -0.954798 -1.395922 4 8 0 -0.814894 0.233627 -1.268194 5 7 0 -2.115242 2.018407 0.699919 6 7 0 1.554687 -1.054357 0.250361 7 7 0 -1.846401 2.725126 -0.422526 8 7 0 -3.654843 3.571687 0.625283 9 7 0 8.629504 0.996540 -1.668703 10 6 0 -1.513367 -0.223567 -0.136416 11 6 0 -0.879276 -1.582863 0.286746 12 6 0 -1.363367 0.816529 1.001568 13 6 0 -2.998599 -0.432827 -0.467606 14 6 0 -0.818240 -2.562391 -0.889782 15 6 0 0.488382 -1.411219 0.896979 16 6 0 -3.943183 -0.800845 0.488935 17 6 0 -3.470797 -0.251709 -1.767525 18 6 0 2.657456 -0.985951 1.075779 19 6 0 -5.286568 -0.982342 0.210821 20 6 0 -4.810211 -0.423491 -2.099754 21 6 0 -3.199304 2.529221 1.301104 22 6 0 2.415493 -1.303145 2.383785 23 6 0 -5.696051 -0.785872 -1.098661 24 6 0 3.952200 -0.574302 0.499652 25 6 0 -2.796638 3.644126 -0.421137 26 6 0 5.150549 -0.725490 1.208347 27 6 0 3.987705 -0.017288 -0.784474 28 6 0 6.355420 -0.321154 0.656533 29 6 0 5.187311 0.388539 -1.347609 30 6 0 6.376844 0.239144 -0.626072 31 6 0 7.622655 0.657781 -1.202998 32 1 0 -1.531805 -1.999881 1.058738 33 1 0 -0.308666 1.079703 1.102058 34 1 0 -1.729331 0.428584 1.951066 35 1 0 -0.158109 -2.178106 -1.668082 36 1 0 -1.813800 -2.713984 -1.313574 37 1 0 -0.436506 -3.528260 -0.550795 38 1 0 -1.009729 1.181096 -1.368020 39 1 0 -2.757245 0.025064 -2.533755 40 1 0 -5.983814 -1.264713 0.989133 41 1 0 -5.164361 -0.280477 -3.113285 42 1 0 -3.607962 2.119661 2.213455 43 1 0 3.100200 -1.310027 3.218791 44 1 0 -2.865166 4.390466 -1.199272 45 1 0 5.151557 -1.173565 2.195756 46 1 0 3.060975 0.095173 -1.334462 47 1 0 7.278864 -0.442930 1.211002 48 1 0 5.206632 0.821532 -2.341268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601438 4.266524 6.292172 0.000000 5 N 5.072880 3.500408 6.084415 2.958008 0.000000 6 N 2.560173 5.326102 8.704855 3.095129 4.807532 7 N 5.961418 4.637734 6.400909 2.826080 1.353369 8 N 7.157565 4.704237 5.976142 4.774223 2.188291 9 N 9.348760 12.810268 15.745761 9.483622 11.050074 10 C 3.851397 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111418 6.371601 2.391990 3.829814 12 C 3.662613 2.938381 6.369666 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855168 14 C 3.921332 4.123554 6.400153 2.821511 5.019271 15 C 1.745436 4.152767 7.837682 3.015298 4.310456 16 C 5.233180 1.352592 3.588132 3.734143 3.366611 17 C 6.249742 3.613817 3.610372 2.745670 3.616522 18 C 2.534640 6.245933 9.961518 4.363346 5.652086 19 C 6.540923 2.333366 2.343623 4.864353 4.393293 20 C 7.397916 4.108290 2.353728 4.133503 4.589541 21 C 5.940767 3.567626 5.813832 4.190042 1.340725 22 C 1.715843 6.005104 10.144840 5.112144 5.864782 23 C 7.495832 3.587787 1.340772 4.989370 4.890917 24 C 3.982047 7.620080 11.114151 5.148127 6.601220 25 C 7.097634 5.180858 6.301233 4.034392 2.089026 26 C 4.706721 8.722490 12.421285 6.529906 7.783263 27 C 4.968616 8.017639 11.037101 4.833415 6.602533 28 C 6.080643 9.990008 13.519650 7.444848 8.787921 29 C 6.287032 9.378345 12.253758 6.004729 7.757327 30 C 6.760105 10.285326 13.444605 7.220349 8.777218 31 C 8.191297 11.677958 14.705110 8.448455 10.014941 32 H 2.775945 2.365763 6.077557 3.304108 4.076247 33 H 3.336526 3.903169 7.419749 2.567139 2.075234 34 H 3.342387 2.315224 6.388817 3.352288 2.059572 35 H 4.387245 4.972916 6.948338 2.531350 5.200819 36 H 4.788430 3.935577 5.469955 3.112601 5.151752 37 H 3.828438 4.638665 7.093515 3.848329 5.928572 38 H 5.213335 4.583505 6.352662 0.972432 2.489903 39 H 6.456324 4.491545 4.493567 2.327632 3.852562 40 H 6.947508 2.570585 2.608059 5.835947 5.082162 41 H 8.350630 5.191191 2.597330 4.752528 5.396528 42 H 5.819424 3.141929 5.825373 4.845640 2.128205 43 H 2.452851 6.813750 11.103345 6.151737 6.680122 44 H 8.044344 6.183158 6.756136 4.635480 3.129852 45 H 4.440703 8.713808 12.665939 7.041142 8.076669 46 H 4.896771 7.383337 10.108338 3.878908 5.884791 47 H 6.781882 10.856908 14.516534 8.491941 9.724639 48 H 7.107954 9.841449 12.363970 6.144583 8.018178 6 7 8 9 10 6 N 0.000000 7 N 5.128808 0.000000 8 N 6.977109 2.255001 0.000000 9 N 7.611965 10.690441 12.759268 0.000000 10 C 3.201994 2.981201 4.423805 10.330266 0.000000 11 C 2.490947 4.471820 5.864109 10.044600 1.558469 12 C 3.546769 2.429837 3.603241 10.345058 1.548969 13 C 4.651257 3.361884 4.202523 11.777033 1.536031 14 C 3.033954 5.406781 6.925940 10.125837 2.553598 15 C 1.297101 4.929671 6.486099 8.868928 2.546649 16 C 5.508881 4.202348 4.384150 12.882486 2.574553 17 C 5.474632 3.648182 4.514173 12.164915 2.548105 18 C 1.379164 6.025092 7.798725 6.864970 4.409808 19 C 6.841748 5.097176 4.855254 14.181172 3.864370 20 C 6.814173 4.638001 4.972137 13.521398 3.842375 21 C 6.045372 2.199915 1.323249 12.291849 3.533650 22 C 2.313953 6.501237 7.981559 7.766926 4.790912 23 C 7.380051 5.253958 5.111442 14.447265 4.328620 24 C 2.457777 6.735014 8.664416 5.389479 5.513621 25 C 6.438998 1.321936 1.355270 11.795035 4.084960 26 C 3.735788 7.970182 9.815325 4.831763 6.816751 27 C 2.840065 6.456673 8.560180 4.832805 5.542952 28 C 4.873356 8.815558 10.740603 3.509202 7.909242 29 C 4.222726 7.469171 9.602522 3.510193 6.836721 30 C 5.068972 8.593211 10.644551 2.595228 7.918920 31 C 6.470232 9.723480 11.790480 1.159907 9.240199 32 H 3.327750 4.961734 5.978089 10.939363 2.141034 33 H 2.958325 2.719632 4.199309 9.358147 2.164170 34 H 3.984506 3.304807 3.917192 10.987755 2.197617 35 H 2.806582 5.333238 7.109627 9.343474 2.828949 36 H 4.067795 5.511710 6.830685 11.088584 2.770946 37 H 3.275194 6.411638 7.883534 10.193923 3.500334 38 H 3.767311 1.994495 4.084704 9.645687 1.934832 39 H 5.244922 3.546444 4.833606 11.460808 2.712247 40 H 7.577534 5.918597 5.380266 15.024194 4.726070 41 H 7.553715 5.223283 5.576262 13.927967 4.711129 42 H 6.370328 3.227705 2.152409 12.887517 3.924275 43 H 3.356420 7.349184 8.728575 7.731821 5.807135 44 H 7.161189 2.101088 2.150113 11.994437 4.924055 45 H 4.090996 8.427728 10.126029 5.633784 7.124797 46 H 2.470220 5.641863 7.812104 5.650901 4.739359 47 H 5.836341 9.796706 11.662168 3.491276 8.897583 48 H 4.855121 7.553179 9.741125 3.492709 7.149265 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898754 3.870191 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843068 4.491974 17 C 3.564826 3.640092 1.394835 3.625706 4.911125 18 C 3.672512 4.406978 5.888882 4.292908 2.217589 19 C 4.448665 4.387793 2.448884 4.865576 5.831364 20 C 4.742549 4.799644 2.438428 4.687724 6.166936 21 C 4.829150 2.528576 3.455770 6.032740 5.411969 22 C 3.915522 4.547892 6.180637 4.770636 2.436396 23 C 5.075025 5.074525 2.792690 5.195449 6.528465 24 C 4.940211 5.517389 7.019203 5.351647 3.585573 25 C 5.612379 3.474718 4.082217 6.531045 6.171329 26 C 6.159807 6.697140 8.324847 6.588080 4.722602 27 C 5.223604 5.702558 7.005821 5.439278 4.124995 28 C 7.353195 7.809805 9.421987 7.673046 5.972285 29 C 6.584908 6.972316 8.273946 6.707029 5.509740 30 C 7.536857 7.930539 9.400829 7.725760 6.302171 31 C 8.917547 9.253859 10.702395 9.039708 7.719359 32 H 1.093467 2.822021 2.633794 2.149959 2.110414 33 H 2.842462 1.091674 3.462272 4.182337 2.623363 34 H 2.745628 1.089025 2.864095 4.224504 3.068261 35 H 2.166967 4.188976 3.543378 1.090504 2.754197 36 H 2.171127 4.245856 2.706120 1.092574 3.447286 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423410 2.714977 3.778766 3.754284 39 H 3.750656 3.881730 2.129998 3.627300 4.936288 40 H 5.162448 5.067568 3.424270 5.647782 6.474510 41 H 5.623021 5.708151 3.422477 5.388864 7.022414 42 H 4.986645 2.864442 3.751614 6.271702 5.565991 43 H 4.950511 5.418648 7.180136 5.814032 3.496090 44 H 6.467818 4.457816 4.880297 7.254509 7.021403 45 H 6.338989 6.915981 8.606232 6.862060 4.846493 46 H 4.579268 5.054918 6.143995 4.723209 3.723813 47 H 8.289085 8.736032 10.413648 8.629513 6.866355 48 H 7.051656 7.371531 8.509398 7.060937 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795511 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150152 6.834386 4.228057 4.783237 22 C 6.653986 7.279237 1.367493 8.009147 8.549076 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898640 7.768207 1.475717 9.252284 9.141088 25 C 4.679804 4.176695 7.309276 5.291817 4.839187 26 C 9.122456 9.132792 2.510165 10.487823 10.500070 27 C 8.070596 7.526659 2.483628 9.377317 8.904958 28 C 10.311131 10.121039 3.780564 11.669264 11.501257 29 C 9.389007 8.691898 3.763270 10.677554 10.058606 30 C 10.432055 9.925718 4.269777 11.757023 11.303141 31 C 11.779594 11.144978 5.705075 13.089573 12.511973 32 H 2.752655 3.847539 4.310249 3.981532 4.817574 33 H 4.137886 4.472833 3.614622 5.461304 5.724953 34 H 2.924118 4.162141 4.691581 4.203939 5.160135 35 H 4.569065 3.833380 4.108212 5.591174 4.990698 36 H 3.382811 3.002417 5.356046 4.169230 3.852650 37 H 4.562524 4.628514 4.322231 5.530358 5.582845 38 H 3.997690 2.875655 4.910854 5.046242 4.189725 39 H 3.350408 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646199 1.082430 3.409724 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408182 4.635775 7.084814 4.055945 5.149446 43 H 7.571039 8.316333 2.212137 8.915893 9.573268 44 H 5.564339 4.715876 8.036234 6.059589 5.269558 45 H 9.261018 9.534275 2.740454 10.626899 10.874320 46 H 7.292864 6.555297 2.672250 8.557477 7.925292 47 H 11.250948 11.156316 4.655166 12.616711 12.534241 48 H 9.713974 8.762352 4.630497 10.948716 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883688 0.000000 23 C 4.794003 8.842632 0.000000 24 C 7.836975 2.538235 9.782030 0.000000 25 C 2.090758 7.714233 5.337651 8.011854 0.000000 26 C 8.962242 3.032469 11.089394 1.400410 9.214475 27 C 7.904899 3.763395 9.719288 1.400180 7.717855 28 C 9.991639 4.412565 12.187479 2.421603 10.032198 29 C 9.051713 4.946521 10.949374 2.421763 8.671831 30 C 10.032998 5.208665 12.125543 2.794252 9.787169 31 C 11.264440 6.620028 13.397125 4.229573 10.866979 32 H 4.832396 4.221652 4.844496 5.693783 5.970314 33 H 3.239831 3.839509 6.111256 4.610163 3.884121 34 H 2.644985 4.512836 5.148845 5.949132 4.135965 35 H 6.342228 4.879201 5.738585 4.915882 6.512688 36 H 6.020577 5.792050 4.340009 6.411925 6.495227 37 H 6.910547 4.657982 5.956817 5.393519 7.551832 38 H 3.706197 5.655054 5.089512 5.584833 3.186872 39 H 4.601344 7.259721 3.369524 7.387655 4.190742 40 H 4.716435 8.514392 2.161245 9.971992 6.020270 41 H 5.589515 9.419013 2.144021 9.810776 5.315663 42 H 1.080335 6.930124 4.875690 8.206741 3.150129 43 H 7.622407 1.079864 9.812705 2.942943 8.518534 44 H 3.134926 8.552242 5.900721 8.603008 1.080376 45 H 9.178665 2.745577 11.343460 2.162023 9.655676 46 H 7.215393 4.024587 8.804394 2.146265 6.909477 47 H 10.891914 5.076196 13.183344 3.404404 10.994710 48 H 9.318950 5.884796 11.090371 3.404816 8.700936 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526060 8.390384 33 H 5.750917 4.818837 6.824290 6.056760 6.956221 34 H 7.015430 6.353462 8.221990 7.663080 8.508090 35 H 6.210135 4.757906 7.160877 5.938340 7.045174 36 H 7.669182 6.419469 8.737455 7.657830 8.733858 37 H 6.493480 5.652890 7.607459 6.899532 7.785931 38 H 6.944189 5.172136 7.784664 6.247549 7.483262 39 H 8.780653 6.968223 9.661184 8.040835 9.333630 40 H 11.149567 10.204554 12.379726 11.532026 12.556127 41 H 11.192493 9.447377 12.120995 10.522466 11.817598 42 H 9.263727 8.440869 10.375479 9.645454 10.549673 43 H 2.930443 4.299415 4.259048 5.300299 5.283871 44 H 9.809247 8.158565 10.519629 8.993320 10.147747 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270257 3.313877 0.000000 34 H 9.872198 2.594746 1.778499 0.000000 35 H 8.294507 3.058489 4.278979 4.728826 0.000000 36 H 10.021363 2.493457 4.742654 4.532189 1.775994 37 H 9.104855 2.475121 4.897100 4.856678 1.774472 38 H 8.649806 4.034889 2.569640 3.478567 3.478438 39 H 10.483967 4.302106 4.508541 4.618772 3.515517 40 H 13.915366 4.512837 6.141363 4.679016 6.467914 41 H 12.962920 5.792891 6.572440 6.160344 5.545464 42 H 11.829454 4.755463 3.633465 2.541229 6.740817 43 H 6.623978 5.157247 4.670304 5.287179 5.937311 44 H 11.132266 6.907459 4.774197 5.187606 7.119977 45 H 4.583850 6.829563 6.007281 7.069184 6.643109 46 H 4.598123 5.586617 4.273220 5.818324 3.954946 47 H 2.675286 8.948473 7.739566 9.080462 8.161404 48 H 2.675750 8.057726 6.507047 8.166157 6.183159 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813987 0.000000 39 H 3.143456 4.684450 2.397741 0.000000 40 H 4.979142 6.186085 6.023261 4.948233 0.000000 41 H 4.515216 6.282282 4.737416 2.494677 4.297680 42 H 6.246845 7.042601 4.523127 5.258047 4.312497 43 H 6.830873 5.624822 6.643496 8.317687 9.353755 44 H 7.182732 8.308136 3.710954 4.566095 6.818807 45 H 7.950125 6.656919 7.497091 9.292692 11.200925 46 H 5.626299 5.096643 4.213192 5.940952 9.436980 47 H 9.706065 8.494122 8.831171 10.722206 13.289965 48 H 7.927326 7.346529 6.302352 8.005920 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046254 0.000000 43 H 10.462223 7.600849 0.000000 44 H 5.546840 4.165933 9.359513 0.000000 45 H 11.636222 9.358141 2.296363 10.332110 0.000000 46 H 8.423863 7.820549 4.765316 7.320312 4.294493 47 H 13.174205 11.229192 4.716386 11.492279 2.455403 48 H 10.457912 10.006383 6.316237 8.899178 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686953984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265673363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1648 1489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3422 3117. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000433 -0.000003130 -0.000002153 2 9 0.000000315 -0.000002073 -0.000000401 3 9 -0.000000448 0.000001770 0.000000255 4 8 -0.000000380 0.000001582 0.000000421 5 7 -0.000000056 -0.000000687 0.000003058 6 7 -0.000000085 -0.000000388 -0.000001332 7 7 0.000000133 0.000000460 0.000003494 8 7 0.000000192 -0.000000826 0.000005035 9 7 -0.000000408 0.000001784 -0.000000333 10 6 -0.000000027 0.000000086 0.000000294 11 6 0.000000083 -0.000000269 -0.000001579 12 6 0.000000203 -0.000001251 0.000001135 13 6 -0.000000135 0.000000585 0.000000149 14 6 -0.000000227 0.000001051 -0.000002815 15 6 0.000000229 -0.000001136 -0.000001714 16 6 0.000000301 -0.000000508 -0.000000057 17 6 -0.000000358 0.000002186 0.000000445 18 6 0.000000244 -0.000001252 -0.000001511 19 6 -0.000000245 -0.000000167 -0.000000248 20 6 -0.000000399 0.000002547 0.000000507 21 6 0.000000378 -0.000001552 0.000003766 22 6 0.000000503 -0.000003008 -0.000001915 23 6 0.000000048 0.000001374 0.000000469 24 6 0.000000102 -0.000000773 -0.000001380 25 6 0.000000030 0.000000473 0.000005193 26 6 0.000000227 -0.000001509 -0.000001827 27 6 -0.000000180 0.000000818 -0.000000645 28 6 0.000000016 -0.000000949 -0.000001535 29 6 -0.000000140 0.000001455 -0.000000340 30 6 -0.000000107 0.000000626 -0.000000869 31 6 -0.000000058 0.000001305 -0.000000599 32 1 0.000000200 -0.000001334 -0.000001952 33 1 0.000000241 -0.000001303 0.000001452 34 1 0.000000356 -0.000002315 0.000000946 35 1 -0.000000379 0.000001955 -0.000002426 36 1 -0.000000332 0.000001571 -0.000002803 37 1 -0.000000161 0.000000620 -0.000004039 38 1 -0.000000119 0.000001670 0.000001736 39 1 -0.000000441 0.000003054 0.000000698 40 1 0.000000228 -0.000001103 -0.000000229 41 1 -0.000000608 0.000003793 0.000000781 42 1 0.000000418 -0.000002558 0.000003359 43 1 0.000000605 -0.000003950 -0.000002061 44 1 -0.000000149 0.000001449 0.000005906 45 1 0.000000403 -0.000002740 -0.000002231 46 1 -0.000000256 0.000001501 -0.000000379 47 1 0.000000233 -0.000001599 -0.000001807 48 1 -0.000000429 0.000002668 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001626 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 0.000000046 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= -2.82D-11 DEPred=-2.34D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00209 0.00302 0.00336 0.00489 0.00617 Eigenvalues --- 0.00844 0.00971 0.01217 0.01486 0.01546 Eigenvalues --- 0.01720 0.01878 0.01964 0.02086 0.02103 Eigenvalues --- 0.02151 0.02166 0.02185 0.02196 0.02206 Eigenvalues --- 0.02211 0.02216 0.02226 0.02250 0.02263 Eigenvalues --- 0.02275 0.02286 0.02304 0.02345 0.02488 Eigenvalues --- 0.02527 0.02742 0.03039 0.03817 0.03922 Eigenvalues --- 0.04968 0.05256 0.05377 0.05569 0.05618 Eigenvalues --- 0.05693 0.06001 0.06503 0.06525 0.06989 Eigenvalues --- 0.07859 0.08310 0.08415 0.09338 0.12353 Eigenvalues --- 0.14554 0.15059 0.15374 0.15906 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16034 0.16101 0.16171 0.16403 0.17117 Eigenvalues --- 0.17736 0.19712 0.21087 0.21976 0.22128 Eigenvalues --- 0.22810 0.23114 0.23263 0.23959 0.24114 Eigenvalues --- 0.24376 0.24735 0.24857 0.25031 0.25308 Eigenvalues --- 0.25515 0.25892 0.26419 0.26915 0.27574 Eigenvalues --- 0.28882 0.29517 0.29916 0.30953 0.32077 Eigenvalues --- 0.32741 0.32844 0.33468 0.34518 0.34532 Eigenvalues --- 0.34546 0.34698 0.34711 0.34930 0.35087 Eigenvalues --- 0.35487 0.35493 0.35540 0.35644 0.35679 Eigenvalues --- 0.35716 0.35760 0.36018 0.36074 0.36230 Eigenvalues --- 0.36350 0.40414 0.41549 0.42139 0.42713 Eigenvalues --- 0.43001 0.43534 0.44362 0.45940 0.46567 Eigenvalues --- 0.46608 0.46836 0.47553 0.47805 0.47865 Eigenvalues --- 0.48195 0.49197 0.49573 0.50511 0.51970 Eigenvalues --- 0.52503 0.53534 0.54956 0.56418 0.61300 Eigenvalues --- 0.64172 0.65272 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.46189427D-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= 2.09062224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-8.497935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705489 2.595690 2 9 0 -3.549869 -0.990168 1.769154 3 9 0 -6.992497 -0.954785 -1.395923 4 8 0 -0.814895 0.233632 -1.268191 5 7 0 -2.115245 2.018404 0.699926 6 7 0 1.554688 -1.054358 0.250359 7 7 0 -1.846398 2.725127 -0.422514 8 7 0 -3.654847 3.571681 0.625289 9 7 0 8.629504 0.996538 -1.668708 10 6 0 -1.513367 -0.223567 -0.136414 11 6 0 -0.879275 -1.582864 0.286742 12 6 0 -1.363370 0.816525 1.001573 13 6 0 -2.998599 -0.432826 -0.467606 14 6 0 -0.818240 -2.562388 -0.889790 15 6 0 0.488384 -1.411221 0.896976 16 6 0 -3.943183 -0.800851 0.488933 17 6 0 -3.470798 -0.251696 -1.767523 18 6 0 2.657457 -0.985952 1.075777 19 6 0 -5.286568 -0.982345 0.210818 20 6 0 -4.810212 -0.423474 -2.099752 21 6 0 -3.199310 2.529213 1.301109 22 6 0 2.415494 -1.303150 2.383782 23 6 0 -5.696052 -0.785863 -1.098662 24 6 0 3.952201 -0.574304 0.499650 25 6 0 -2.796637 3.644126 -0.421126 26 6 0 5.150545 -0.725452 1.208363 27 6 0 3.987712 -0.017329 -0.784493 28 6 0 6.355417 -0.321116 0.656548 29 6 0 5.187318 0.388496 -1.347628 30 6 0 6.376846 0.239142 -0.626075 31 6 0 7.622657 0.657778 -1.203001 32 1 0 -1.531803 -1.999886 1.058734 33 1 0 -0.308669 1.079699 1.102066 34 1 0 -1.729336 0.428576 1.951068 35 1 0 -0.158108 -2.178100 -1.668088 36 1 0 -1.813800 -2.713979 -1.313581 37 1 0 -0.436505 -3.528258 -0.550807 38 1 0 -1.009724 1.181103 -1.368009 39 1 0 -2.757246 0.025083 -2.533751 40 1 0 -5.983813 -1.264722 0.989129 41 1 0 -5.164363 -0.280451 -3.113281 42 1 0 -3.607972 2.119650 2.213456 43 1 0 3.100201 -1.310037 3.218789 44 1 0 -2.865162 4.390468 -1.199258 45 1 0 5.151550 -1.173492 2.195787 46 1 0 3.060987 0.095101 -1.334494 47 1 0 7.278856 -0.442861 1.211031 48 1 0 5.206644 0.821458 -2.341300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601437 4.266525 6.292172 0.000000 5 N 5.072879 3.500414 6.084409 2.958007 0.000000 6 N 2.560173 5.326102 8.704857 3.095131 4.807534 7 N 5.961415 4.637741 6.400908 2.826078 1.353370 8 N 7.157566 4.704245 5.976128 4.774219 2.188291 9 N 9.348762 12.810271 15.745762 9.483624 11.050080 10 C 3.851396 2.892440 5.669383 1.406347 2.467418 11 C 2.834924 3.111416 6.371604 2.391991 3.829814 12 C 3.662612 2.938384 6.369663 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855166 14 C 3.921334 4.123549 6.400157 2.821511 5.019270 15 C 1.745436 4.152766 7.837684 3.015298 4.310457 16 C 5.233180 1.352592 3.588132 3.734143 3.366611 17 C 6.249743 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245933 9.961520 4.363347 5.652088 19 C 6.540924 2.333366 2.343623 4.864353 4.393291 20 C 7.397918 4.108290 2.353728 4.133502 4.589533 21 C 5.940768 3.567632 5.813820 4.190039 1.340725 22 C 1.715843 6.005104 10.144842 5.112144 5.864783 23 C 7.495833 3.587786 1.340772 4.989369 4.890911 24 C 3.982048 7.620081 11.114153 5.148129 6.601223 25 C 7.097632 5.180866 6.301227 4.034389 2.089026 26 C 4.706721 8.722486 12.421287 6.529903 7.783248 27 C 4.968618 8.017646 11.037104 4.833423 6.602559 28 C 6.080643 9.990005 13.519652 7.444846 8.787909 29 C 6.287034 9.378352 12.253761 6.004736 7.757352 30 C 6.760106 10.285329 13.444607 7.220351 8.777223 31 C 8.191299 11.677961 14.705112 8.448457 10.014947 32 H 2.775944 2.365760 6.077562 3.304109 4.076248 33 H 3.336524 3.903170 7.419746 2.567141 2.075234 34 H 3.342389 2.315225 6.388811 3.352288 2.059571 35 H 4.387247 4.972912 6.948341 2.531351 5.200819 36 H 4.788431 3.935571 5.469959 3.112600 5.151750 37 H 3.828441 4.638659 7.093520 3.848329 5.928572 38 H 5.213329 4.583508 6.352667 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327630 3.852553 40 H 6.947508 2.570584 2.608060 5.835946 5.082162 41 H 8.350632 5.191191 2.597330 4.752527 5.396518 42 H 5.819429 3.141934 5.825357 4.845638 2.128205 43 H 2.452851 6.813749 11.103347 6.151737 6.680124 44 H 8.044341 6.183166 6.756131 4.635476 3.129851 45 H 4.440702 8.713800 12.665942 7.041137 8.076639 46 H 4.896774 7.383350 10.108342 3.878923 5.884839 47 H 6.781881 10.856902 14.516535 8.491936 9.724617 48 H 7.107957 9.841460 12.363972 6.144593 8.018216 6 7 8 9 10 6 N 0.000000 7 N 5.128807 0.000000 8 N 6.977110 2.255001 0.000000 9 N 7.611965 10.690442 12.759274 0.000000 10 C 3.201995 2.981201 4.423803 10.330268 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546771 2.429837 3.603241 10.345064 1.548969 13 C 4.651258 3.361885 4.202518 11.777034 1.536031 14 C 3.033955 5.406780 6.925937 10.125835 2.553598 15 C 1.297101 4.929669 6.486100 8.868928 2.546650 16 C 5.508881 4.202352 4.384150 12.882488 2.574552 17 C 5.474635 3.648178 4.514160 12.164916 2.548105 18 C 1.379164 6.025089 7.798727 6.864971 4.409809 19 C 6.841750 5.097178 4.855250 14.181173 3.864371 20 C 6.814176 4.637997 4.972121 13.521398 3.842375 21 C 6.045374 2.199915 1.323248 12.291857 3.533648 22 C 2.313953 6.501234 7.981561 7.766928 4.790912 23 C 7.380053 5.253957 5.111431 14.447265 4.328620 24 C 2.457777 6.735012 8.664419 5.389479 5.513623 25 C 6.438997 1.321936 1.355270 11.795037 4.084959 26 C 3.735791 7.970161 9.815307 4.831764 6.816747 27 C 2.840062 6.456697 8.560209 4.832805 5.542961 28 C 4.873359 8.815540 10.740588 3.509203 7.909239 29 C 4.222723 7.469194 9.602549 3.510193 6.836728 30 C 5.068972 8.593213 10.644557 2.595228 7.918922 31 C 6.470233 9.723482 11.790486 1.159907 9.240201 32 H 3.327750 4.961735 5.978090 10.939363 2.141035 33 H 2.958329 2.719630 4.199309 9.358154 2.164171 34 H 3.984510 3.304806 3.917192 10.987763 2.197616 35 H 2.806583 5.333237 7.109623 9.343472 2.828949 36 H 4.067796 5.511709 6.830680 11.088582 2.770945 37 H 3.275195 6.411637 7.883532 10.193920 3.500334 38 H 3.767308 1.994492 4.084700 9.645683 1.934833 39 H 5.244925 3.546436 4.833589 11.460808 2.712247 40 H 7.577535 5.918600 5.380266 15.024195 4.726070 41 H 7.553718 5.223277 5.576242 13.927967 4.711130 42 H 6.370333 3.227705 2.152409 12.887529 3.924274 43 H 3.356420 7.349182 8.728578 7.731825 5.807135 44 H 7.161187 2.101088 2.150113 11.994436 4.924054 45 H 4.091002 8.427693 10.125994 5.633784 7.124791 46 H 2.470213 5.641912 7.812156 5.650901 4.739373 47 H 5.836344 9.796677 11.662139 3.491278 8.897577 48 H 4.855117 7.553218 9.741170 3.492708 7.149276 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843067 4.491974 17 C 3.564829 3.640088 1.394835 3.625710 4.911127 18 C 3.672513 4.406980 5.888884 4.292909 2.217589 19 C 4.448666 4.387791 2.448884 4.865577 5.831365 20 C 4.742553 4.799639 2.438428 4.687729 6.166939 21 C 4.829149 2.528576 3.455765 6.032738 5.411971 22 C 3.915522 4.547893 6.180638 4.770638 2.436396 23 C 5.075027 5.074522 2.792690 5.195452 6.528467 24 C 4.940211 5.517393 7.019204 5.351647 3.585573 25 C 5.612378 3.474717 4.082216 6.531043 6.171328 26 C 6.159811 6.697129 8.324846 6.588093 4.722604 27 C 5.223600 5.702580 7.005826 5.439263 4.124993 28 C 7.353198 7.809797 9.421986 7.673057 5.972287 29 C 6.584905 6.972336 8.273951 6.707016 5.509739 30 C 7.536857 7.930545 9.400831 7.725760 6.302171 31 C 8.917547 9.253865 10.702397 9.039707 7.719360 32 H 1.093467 2.822022 2.633796 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182338 2.623365 34 H 2.745629 1.089025 2.864093 4.224504 3.068264 35 H 2.166967 4.188976 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706119 1.092575 3.447287 37 H 2.163814 4.705965 4.019074 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778767 3.754281 39 H 3.750660 3.881725 2.129998 3.627307 4.936291 40 H 5.162449 5.067567 3.424270 5.647780 6.474510 41 H 5.623026 5.708146 3.422477 5.388872 7.022417 42 H 4.986646 2.864443 3.751608 6.271700 5.565996 43 H 4.950511 5.418650 7.180137 5.814033 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021401 45 H 6.338997 6.915959 8.606229 6.862085 4.846498 46 H 4.579261 5.054957 6.144004 4.723178 3.723809 47 H 8.289090 8.736016 10.413645 8.629531 6.866357 48 H 7.051650 7.371560 8.509405 7.060914 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795513 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507464 4.150140 6.834389 4.228051 4.783223 22 C 6.653986 7.279239 1.367493 8.009148 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898641 7.768209 1.475717 9.252285 9.141090 25 C 4.679807 4.176686 7.309274 5.291818 4.839178 26 C 9.122454 9.132793 2.510165 10.487823 10.500071 27 C 8.070602 7.526662 2.483629 9.377322 8.904961 28 C 10.311130 10.121039 3.780564 11.669264 11.501258 29 C 9.389013 8.691901 3.763270 10.677559 10.058608 30 C 10.432057 9.925720 4.269778 11.757025 11.303143 31 C 11.779596 11.144980 5.705076 13.089575 12.511974 32 H 2.752656 3.847544 4.310249 3.981534 4.817580 33 H 4.137885 4.472831 3.614625 5.461303 5.724951 34 H 2.924115 4.162136 4.691585 4.203935 5.160129 35 H 4.569064 3.833384 4.108214 5.591173 4.990702 36 H 3.382808 3.002423 5.356048 4.169229 3.852656 37 H 4.562522 4.628519 4.322233 5.530359 5.582851 38 H 3.997694 2.875658 4.910849 5.046246 4.189729 39 H 3.350407 1.082991 6.585582 3.865882 2.145746 40 H 2.151637 3.865306 8.646199 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408177 4.635762 7.084821 4.055936 5.149430 43 H 7.571040 8.316334 2.212137 8.915894 9.573270 44 H 5.564343 4.715868 8.036231 6.059591 5.269550 45 H 9.261014 9.534276 2.740455 10.626898 10.874322 46 H 7.292874 6.555303 2.672250 8.557485 7.925296 47 H 11.250944 11.156316 4.655166 12.616709 12.534242 48 H 9.713981 8.762356 4.630497 10.948722 10.096811 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.793991 8.842634 0.000000 24 C 7.836980 2.538236 9.782032 0.000000 25 C 2.090758 7.714231 5.337646 8.011854 0.000000 26 C 8.962227 3.032467 11.089395 1.400410 9.214454 27 C 7.904928 3.763399 9.719292 1.400180 7.717881 28 C 9.991628 4.412564 12.187479 2.421604 10.032179 29 C 9.051741 4.946525 10.949377 2.421763 8.671856 30 C 10.033006 5.208667 12.125545 2.794253 9.787171 31 C 11.264448 6.620031 13.397126 4.229573 10.866982 32 H 4.832397 4.221652 4.844500 5.693783 5.970315 33 H 3.239832 3.839509 6.111254 4.610168 3.884119 34 H 2.644985 4.512840 5.148840 5.949138 4.135964 35 H 6.342226 4.879202 5.738588 4.915882 6.512685 36 H 6.020573 5.792051 4.340012 6.411925 6.495225 37 H 6.910546 4.657984 5.956821 5.393519 7.551830 38 H 3.706194 5.655048 5.089516 5.584828 3.186868 39 H 4.601330 7.259723 3.369524 7.387657 4.190729 40 H 4.716432 8.514393 2.161245 9.971993 6.020274 41 H 5.589498 9.419015 2.144021 9.810778 5.315650 42 H 1.080335 6.930131 4.875675 8.206750 3.150129 43 H 7.622412 1.079864 9.812706 2.942945 8.518533 44 H 3.134926 8.552239 5.900718 8.603005 1.080376 45 H 9.178634 2.745570 11.343461 2.162023 9.655639 46 H 7.215443 4.024593 8.804399 2.146265 6.909528 47 H 10.891891 5.076193 13.183344 3.404404 10.994678 48 H 9.318993 5.884801 11.090374 3.404816 8.700979 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804436 6.147606 8.073924 7.526057 8.390384 33 H 5.750904 4.818866 6.824281 6.056785 6.956229 34 H 7.015423 6.353484 8.221985 7.663101 8.508098 35 H 6.210150 4.757888 7.160889 5.938324 7.045174 36 H 7.669194 6.419454 8.737465 7.657817 8.733857 37 H 6.493499 5.652869 7.607474 6.899513 7.785930 38 H 6.944174 5.172146 7.784651 6.247557 7.483259 39 H 8.780654 6.968225 9.661184 8.040837 9.333632 40 H 11.149565 10.204559 12.379725 11.532031 12.556129 41 H 11.192496 9.447379 12.120998 10.522468 11.817600 42 H 9.263717 8.440900 10.375472 9.645484 10.549684 43 H 2.930438 4.299422 4.259046 5.300306 5.283875 44 H 9.809222 8.158590 10.519606 8.993344 10.147747 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270265 3.313877 0.000000 34 H 9.872206 2.594746 1.778499 0.000000 35 H 8.294505 3.058488 4.278981 4.728827 0.000000 36 H 10.021362 2.493457 4.742654 4.532187 1.775994 37 H 9.104853 2.475120 4.897102 4.856679 1.774471 38 H 8.649803 4.034890 2.569637 3.478565 3.478439 39 H 10.483968 4.302111 4.508538 4.618767 3.515523 40 H 13.915368 4.512838 6.141362 4.679013 6.467913 41 H 12.962921 5.792897 6.572437 6.160338 5.545470 42 H 11.829466 4.755465 3.633467 2.541231 6.740816 43 H 6.623982 5.157246 4.670305 5.287184 5.937312 44 H 11.132266 6.907460 4.774195 5.187606 7.119974 45 H 4.583850 6.829570 6.007253 7.069165 6.643135 46 H 4.598122 5.586611 4.273271 5.818360 3.954908 47 H 2.675287 8.948476 7.739548 9.080450 8.161423 48 H 2.675750 8.057721 6.507084 8.166186 6.183132 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813988 0.000000 39 H 3.143463 4.684457 2.397743 0.000000 40 H 4.979139 6.186084 6.023265 4.948233 0.000000 41 H 4.515224 6.282290 4.737419 2.494678 4.297680 42 H 6.246841 7.042601 4.523125 5.258034 4.312490 43 H 6.830873 5.624824 6.643491 8.317688 9.353755 44 H 7.182730 8.308135 3.710951 4.566083 6.818812 45 H 7.950149 6.656956 7.497070 9.292694 11.200922 46 H 5.626270 5.096601 4.213218 5.940955 9.436988 47 H 9.706082 8.494147 8.831153 10.722206 13.289961 48 H 7.927304 7.346497 6.302370 8.005922 11.860448 41 42 43 44 45 41 H 0.000000 42 H 6.046236 0.000000 43 H 10.462226 7.600858 0.000000 44 H 5.546828 4.165933 9.359512 0.000000 45 H 11.636228 9.358116 2.296347 10.332070 0.000000 46 H 8.423865 7.820599 4.765327 7.320363 4.294493 47 H 13.174208 11.229174 4.716380 11.492244 2.455401 48 H 10.457913 10.006426 6.316246 8.899222 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686618127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265337501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2701 1948. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1459 489. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003173 -0.000002047 2 9 0.000000334 -0.000002083 -0.000000406 3 9 -0.000000282 0.000001758 0.000000305 4 8 -0.000000215 0.000001473 0.000000578 5 7 0.000000222 -0.000000747 0.000002997 6 7 0.000000213 -0.000000302 -0.000001555 7 7 -0.000000161 0.000000436 0.000003906 8 7 0.000000124 -0.000000550 0.000005128 9 7 -0.000000066 0.000001872 -0.000000443 10 6 -0.000000060 0.000000157 0.000000048 11 6 -0.000000008 -0.000000355 -0.000001647 12 6 0.000000160 -0.000001143 0.000001382 13 6 -0.000000121 0.000000548 0.000000245 14 6 -0.000000216 0.000001083 -0.000002736 15 6 -0.000000019 -0.000001172 -0.000001601 16 6 0.000000119 -0.000000519 -0.000000224 17 6 -0.000000289 0.000002107 0.000000536 18 6 0.000000326 -0.000001392 -0.000001492 19 6 0.000000094 -0.000000190 0.000000043 20 6 -0.000000347 0.000002595 0.000000483 21 6 0.000000420 -0.000001682 0.000003662 22 6 0.000000368 -0.000002876 -0.000002049 23 6 -0.000000305 0.000001392 0.000000242 24 6 -0.000000042 -0.000000686 -0.000001399 25 6 0.000000036 0.000000572 0.000004830 26 6 0.000000185 -0.000001593 -0.000001740 27 6 -0.000000074 0.000000806 -0.000000596 28 6 0.000000274 -0.000000853 -0.000001750 29 6 -0.000000141 0.000001540 -0.000000365 30 6 0.000000045 0.000000618 -0.000000839 31 6 -0.000000761 0.000001100 -0.000000345 32 1 0.000000159 -0.000001245 -0.000002005 33 1 0.000000235 -0.000001361 0.000001451 34 1 0.000000425 -0.000002332 0.000000961 35 1 -0.000000344 0.000001974 -0.000002495 36 1 -0.000000294 0.000001582 -0.000002789 37 1 -0.000000158 0.000000631 -0.000004019 38 1 -0.000000238 0.000001584 0.000001721 39 1 -0.000000508 0.000003032 0.000000661 40 1 0.000000151 -0.000001088 -0.000000257 41 1 -0.000000594 0.000003771 0.000000762 42 1 0.000000516 -0.000002612 0.000003331 43 1 0.000000572 -0.000003938 -0.000002044 44 1 -0.000000155 0.000001470 0.000005910 45 1 0.000000423 -0.000002815 -0.000002310 46 1 -0.000000261 0.000001578 -0.000000341 47 1 0.000000186 -0.000001681 -0.000001854 48 1 -0.000000451 0.000002710 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000085 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= 1.14D-11 DEPred=-8.50D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00181 0.00306 0.00392 0.00529 0.00618 Eigenvalues --- 0.00846 0.00995 0.01167 0.01498 0.01544 Eigenvalues --- 0.01709 0.01877 0.01962 0.02089 0.02104 Eigenvalues --- 0.02151 0.02167 0.02186 0.02196 0.02206 Eigenvalues --- 0.02211 0.02218 0.02224 0.02250 0.02262 Eigenvalues --- 0.02275 0.02286 0.02308 0.02348 0.02486 Eigenvalues --- 0.02529 0.02746 0.03034 0.03909 0.03935 Eigenvalues --- 0.04968 0.05235 0.05399 0.05592 0.05619 Eigenvalues --- 0.05695 0.06010 0.06527 0.06550 0.06923 Eigenvalues --- 0.07854 0.08272 0.08376 0.09342 0.12329 Eigenvalues --- 0.14483 0.14811 0.15422 0.15899 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16033 0.16090 0.16171 0.16403 0.17089 Eigenvalues --- 0.17648 0.19607 0.21158 0.21958 0.22178 Eigenvalues --- 0.22797 0.23132 0.23385 0.23891 0.24097 Eigenvalues --- 0.24393 0.24731 0.24860 0.25035 0.25291 Eigenvalues --- 0.25528 0.25899 0.26353 0.26914 0.27595 Eigenvalues --- 0.28842 0.29578 0.29886 0.30806 0.32075 Eigenvalues --- 0.32733 0.32852 0.33689 0.34359 0.34522 Eigenvalues --- 0.34543 0.34681 0.34694 0.34909 0.35119 Eigenvalues --- 0.35482 0.35489 0.35541 0.35642 0.35657 Eigenvalues --- 0.35718 0.35750 0.36016 0.36070 0.36240 Eigenvalues --- 0.36390 0.40280 0.41397 0.42147 0.42668 Eigenvalues --- 0.43032 0.43537 0.44427 0.45934 0.46408 Eigenvalues --- 0.46645 0.46848 0.47489 0.47798 0.47867 Eigenvalues --- 0.48183 0.49180 0.49707 0.50406 0.51941 Eigenvalues --- 0.52478 0.53505 0.54928 0.56386 0.61310 Eigenvalues --- 0.64015 0.65466 1.28233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.65322756D-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: 0.25745 0.74255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 -0.00000 0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 -0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 0.00000 2.06652 A52 2.12019 0.00000 -0.00000 0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A54 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3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 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=-3.889073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705493 2.595692 2 9 0 -3.549868 -0.990155 1.769159 3 9 0 -6.992499 -0.954790 -1.395916 4 8 0 -0.814895 0.233623 -1.268196 5 7 0 -2.115240 2.018406 0.699916 6 7 0 1.554687 -1.054358 0.250361 7 7 0 -1.846395 2.725124 -0.422528 8 7 0 -3.654838 3.571687 0.625277 9 7 0 8.629501 0.996552 -1.668700 10 6 0 -1.513367 -0.223569 -0.136417 11 6 0 -0.879276 -1.582866 0.286745 12 6 0 -1.363366 0.816527 1.001567 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818242 -2.562394 -0.889784 15 6 0 0.488382 -1.411223 0.896978 16 6 0 -3.943183 -0.800846 0.488937 17 6 0 -3.470799 -0.251707 -1.767523 18 6 0 2.657456 -0.985954 1.075778 19 6 0 -5.286569 -0.982340 0.210824 20 6 0 -4.810214 -0.423486 -2.099750 21 6 0 -3.199301 2.529221 1.301100 22 6 0 2.415493 -1.303153 2.383783 23 6 0 -5.696053 -0.785867 -1.098657 24 6 0 3.952199 -0.574303 0.499652 25 6 0 -2.796632 3.644125 -0.421141 26 6 0 5.150547 -0.725484 1.208350 27 6 0 3.987705 -0.017293 -0.784475 28 6 0 6.355418 -0.321145 0.656537 29 6 0 5.187311 0.388537 -1.347610 30 6 0 6.376842 0.239149 -0.626070 31 6 0 7.622653 0.657789 -1.202995 32 1 0 -1.531805 -1.999884 1.058738 33 1 0 -0.308665 1.079700 1.102056 34 1 0 -1.729331 0.428582 1.951064 35 1 0 -0.158111 -2.178109 -1.668083 36 1 0 -1.813802 -2.713986 -1.313574 37 1 0 -0.436508 -3.528263 -0.550798 38 1 0 -1.009724 1.181094 -1.368019 39 1 0 -2.757247 0.025066 -2.533754 40 1 0 -5.983813 -1.264711 0.989137 41 1 0 -5.164365 -0.280469 -3.113280 42 1 0 -3.607961 2.119663 2.213450 43 1 0 3.100201 -1.310039 3.218789 44 1 0 -2.865158 4.390464 -1.199277 45 1 0 5.151555 -1.173554 2.195761 46 1 0 3.060976 0.095163 -1.334466 47 1 0 7.278861 -0.442915 1.211009 48 1 0 5.206632 0.821526 -2.341269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601441 4.266525 6.292172 0.000000 5 N 5.072885 3.500411 6.084411 2.958007 0.000000 6 N 2.560173 5.326100 8.704856 3.095130 4.807529 7 N 5.961421 4.637738 6.400908 2.826078 1.353370 8 N 7.157571 4.704242 5.976136 4.774221 2.188291 9 N 9.348761 12.810265 15.745762 9.483622 11.050067 10 C 3.851399 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111417 6.371603 2.391991 3.829814 12 C 3.662617 2.938382 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855167 14 C 3.921331 4.123553 6.400157 2.821510 5.019270 15 C 1.745436 4.152766 7.837683 3.015299 4.310456 16 C 5.233180 1.352592 3.588132 3.734143 3.366611 17 C 6.249743 3.613817 3.610372 2.745669 3.616518 18 C 2.534640 6.245931 9.961519 4.363348 5.652085 19 C 6.540923 2.333366 2.343623 4.864353 4.393292 20 C 7.397917 4.108290 2.353728 4.133502 4.589537 21 C 5.940772 3.567630 5.813826 4.190040 1.340725 22 C 1.715843 6.005103 10.144841 5.112147 5.864785 23 C 7.495832 3.587786 1.340772 4.989369 4.890913 24 C 3.982048 7.620078 11.114152 5.148128 6.601217 25 C 7.097638 5.180862 6.301230 4.034390 2.089026 26 C 4.706722 8.722487 12.421286 6.529906 7.783258 27 C 4.968616 8.017637 11.037102 4.833416 6.602531 28 C 6.080643 9.990005 13.519651 7.444848 8.787914 29 C 6.287032 9.378343 12.253759 6.004730 7.757324 30 C 6.760105 10.285324 13.444606 7.220349 8.777212 31 C 8.191297 11.677955 14.705111 8.448455 10.014934 32 H 2.775944 2.365762 6.077559 3.304109 4.076249 33 H 3.336531 3.903169 7.419747 2.567141 2.075234 34 H 3.342392 2.315224 6.388813 3.352288 2.059571 35 H 4.387245 4.972915 6.948341 2.531349 5.200818 36 H 4.788428 3.935576 5.469958 3.112599 5.151751 37 H 3.828436 4.638664 7.093519 3.848328 5.928572 38 H 5.213335 4.583507 6.352666 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327631 3.852557 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350631 5.191191 2.597330 4.752527 5.396522 42 H 5.819431 3.141933 5.825365 4.845639 2.128205 43 H 2.452851 6.813748 11.103346 6.151740 6.680126 44 H 8.044347 6.183163 6.756134 4.635477 3.129852 45 H 4.440703 8.713804 12.665941 7.041142 8.076662 46 H 4.896772 7.383336 10.108340 3.878910 5.884792 47 H 6.781881 10.856904 14.516535 8.491940 9.724631 48 H 7.107955 9.841448 12.363971 6.144584 8.018175 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611966 10.690430 12.759256 0.000000 10 C 3.201993 2.981201 4.423804 10.330264 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546766 2.429837 3.603241 10.345053 1.548969 13 C 4.651257 3.361884 4.202521 11.777032 1.536031 14 C 3.033956 5.406780 6.925939 10.125841 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508880 4.202350 4.384151 12.882484 2.574552 17 C 5.474634 3.648180 4.514167 12.164916 2.548105 18 C 1.379164 6.025089 7.798724 6.864970 4.409808 19 C 6.841749 5.097177 4.855253 14.181171 3.864370 20 C 6.814175 4.637999 4.972130 13.521399 3.842375 21 C 6.045369 2.199915 1.323248 12.291840 3.533649 22 C 2.313953 6.501238 7.981562 7.766927 4.790913 23 C 7.380052 5.253958 5.111437 14.447265 4.328620 24 C 2.457777 6.735008 8.664412 5.389479 5.513621 25 C 6.438993 1.321936 1.355270 11.795022 4.084960 26 C 3.735789 7.970174 9.815318 4.831764 6.816749 27 C 2.840065 6.456669 8.560177 4.832805 5.542952 28 C 4.873357 8.815548 10.740594 3.509202 7.909240 29 C 4.222726 7.469166 9.602516 3.510193 6.836720 30 C 5.068972 8.593203 10.644542 2.595228 7.918919 31 C 6.470232 9.723470 11.790470 1.159907 9.240197 32 H 3.327750 4.961735 5.978091 10.939363 2.141035 33 H 2.958322 2.719631 4.199308 9.358141 2.164170 34 H 3.984504 3.304806 3.917192 10.987751 2.197616 35 H 2.806585 5.333235 7.109624 9.343478 2.828948 36 H 4.067797 5.511709 6.830684 11.088588 2.770945 37 H 3.275197 6.411637 7.883533 10.193928 3.500334 38 H 3.767307 1.994492 4.084702 9.645679 1.934833 39 H 5.244924 3.546439 4.833598 11.460809 2.712247 40 H 7.577533 5.918598 5.380267 15.024192 4.726070 41 H 7.553717 5.223280 5.576252 13.927969 4.711129 42 H 6.370327 3.227705 2.152409 12.887511 3.924275 43 H 3.356420 7.349187 8.728580 7.731822 5.807136 44 H 7.161185 2.101088 2.150113 11.994423 4.924054 45 H 4.090997 8.427719 10.126021 5.633784 7.124796 46 H 2.470219 5.641863 7.812104 5.650901 4.739359 47 H 5.836341 9.796694 11.662156 3.491277 8.897581 48 H 4.855121 7.553175 9.741121 3.492709 7.149265 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843069 4.491974 17 C 3.564827 3.640090 1.394835 3.625708 4.911126 18 C 3.672512 4.406977 5.888883 4.292909 2.217589 19 C 4.448665 4.387792 2.448884 4.865578 5.831364 20 C 4.742551 4.799641 2.438428 4.687727 6.166938 21 C 4.829150 2.528576 3.455768 6.032740 5.411970 22 C 3.915522 4.547894 6.180638 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195451 6.528466 24 C 4.940211 5.517387 7.019203 5.351649 3.585573 25 C 5.612379 3.474717 4.082217 6.531043 6.171329 26 C 6.159808 6.697135 8.324847 6.588084 4.722602 27 C 5.223603 5.702557 7.005821 5.439279 4.124995 28 C 7.353196 7.809800 9.421986 7.673051 5.972285 29 C 6.584908 6.972314 8.273946 6.707030 5.509740 30 C 7.536858 7.930535 9.400829 7.725764 6.302171 31 C 8.917548 9.253855 10.702395 9.039712 7.719360 32 H 1.093467 2.822023 2.633795 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623364 34 H 2.745629 1.089025 2.864093 4.224504 3.068262 35 H 2.166967 4.188975 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754283 39 H 3.750658 3.881727 2.129998 3.627303 4.936290 40 H 5.162449 5.067567 3.424270 5.647782 6.474509 41 H 5.623024 5.708148 3.422477 5.388868 7.022416 42 H 4.986646 2.864443 3.751612 6.271702 5.565994 43 H 4.950511 5.418652 7.180137 5.814031 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338991 6.915976 8.606232 6.862066 4.846494 46 H 4.579267 5.054920 6.143995 4.723207 3.723812 47 H 8.289086 8.736026 10.413647 8.629519 6.866355 48 H 7.051655 7.371530 8.509398 7.060937 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795512 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150146 6.834385 4.228055 4.783231 22 C 6.653985 7.279239 1.367493 8.009147 8.549078 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898639 7.768208 1.475717 9.252283 9.141090 25 C 4.679806 4.176691 7.309273 5.291819 4.839183 26 C 9.122454 9.132793 2.510165 10.487823 10.500071 27 C 8.070595 7.526660 2.483628 9.377317 8.904960 28 C 10.311130 10.121040 3.780564 11.669263 11.501258 29 C 9.389007 8.691899 3.763270 10.677554 10.058608 30 C 10.432054 9.925719 4.269778 11.757023 11.303143 31 C 11.779593 11.144979 5.705075 13.089573 12.511974 32 H 2.752655 3.847541 4.310249 3.981533 4.817576 33 H 4.137885 4.472832 3.614621 5.461303 5.724952 34 H 2.924115 4.162138 4.691581 4.203936 5.160131 35 H 4.569065 3.833382 4.108214 5.591175 4.990701 36 H 3.382811 3.002420 5.356048 4.169232 3.852654 37 H 4.562524 4.628517 4.322233 5.530360 5.582849 38 H 3.997693 2.875658 4.910850 5.046245 4.189728 39 H 3.350407 1.082991 6.585582 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408180 4.635769 7.084815 4.055941 5.149438 43 H 7.571039 8.316335 2.212137 8.915893 9.573270 44 H 5.564342 4.715872 8.036231 6.059591 5.269555 45 H 9.261017 9.534276 2.740454 10.626898 10.874321 46 H 7.292864 6.555299 2.672250 8.557478 7.925294 47 H 11.250945 11.156317 4.655166 12.616710 12.534242 48 H 9.713973 8.762353 4.630497 10.948716 10.096811 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.793997 8.842633 0.000000 24 C 7.836972 2.538235 9.782031 0.000000 25 C 2.090758 7.714234 5.337649 8.011849 0.000000 26 C 8.962236 3.032468 11.089395 1.400410 9.214466 27 C 7.904897 3.763396 9.719289 1.400180 7.717850 28 C 9.991632 4.412565 12.187479 2.421603 10.032187 29 C 9.051709 4.946522 10.949375 2.421763 8.671825 30 C 10.032992 5.208666 12.125543 2.794252 9.787159 31 C 11.264432 6.620029 13.397125 4.229573 10.866968 32 H 4.832398 4.221652 4.844497 5.693783 5.970316 33 H 3.239831 3.839512 6.111255 4.610161 3.884120 34 H 2.644985 4.512840 5.148842 5.949131 4.135965 35 H 6.342226 4.879202 5.738588 4.915885 6.512685 36 H 6.020576 5.792050 4.340012 6.411927 6.495226 37 H 6.910547 4.657981 5.956820 5.393522 7.551831 38 H 3.706196 5.655053 5.089515 5.584828 3.186870 39 H 4.601337 7.259723 3.369524 7.387657 4.190736 40 H 4.716434 8.514391 2.161245 9.971991 6.020273 41 H 5.589506 9.419015 2.144021 9.810778 5.315657 42 H 1.080335 6.930129 4.875683 8.206740 3.150129 43 H 7.622412 1.079864 9.812705 2.942943 8.518537 44 H 3.134926 8.552244 5.900720 8.603001 1.080376 45 H 9.178658 2.745575 11.343461 2.162023 9.655667 46 H 7.215394 4.024588 8.804395 2.146265 6.909477 47 H 10.891905 5.076195 13.183344 3.404404 10.994698 48 H 9.318947 5.884797 11.090372 3.404816 8.700930 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526060 8.390384 33 H 5.750912 4.818836 6.824285 6.056758 6.956217 34 H 7.015427 6.353461 8.221986 7.663079 8.508087 35 H 6.210140 4.757907 7.160882 5.938342 7.045179 36 H 7.669186 6.419469 8.737459 7.657832 8.733861 37 H 6.493486 5.652891 7.607465 6.899534 7.785936 38 H 6.944182 5.172132 7.784657 6.247544 7.483256 39 H 8.780654 6.968224 9.661185 8.040837 9.333632 40 H 11.149565 10.204554 12.379724 11.532026 12.556125 41 H 11.192495 9.447379 12.120998 10.522469 11.817601 42 H 9.263723 8.440869 10.375474 9.645452 10.549669 43 H 2.930442 4.299416 4.259048 5.300300 5.283872 44 H 9.809237 8.158560 10.519616 8.993313 10.147736 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270252 3.313878 0.000000 34 H 9.872194 2.594747 1.778499 0.000000 35 H 8.294511 3.058488 4.278979 4.728826 0.000000 36 H 10.021366 2.493457 4.742654 4.532188 1.775994 37 H 9.104860 2.475121 4.897101 4.856679 1.774471 38 H 8.649799 4.034890 2.569638 3.478565 3.478437 39 H 10.483968 4.302107 4.508539 4.618769 3.515519 40 H 13.915364 4.512837 6.141362 4.679013 6.467915 41 H 12.962922 5.792894 6.572438 6.160340 5.545468 42 H 11.829449 4.755466 3.633466 2.541231 6.740817 43 H 6.623979 5.157246 4.670308 5.287183 5.937311 44 H 11.132253 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829564 6.007275 7.069180 6.643115 46 H 4.598122 5.586616 4.273223 5.818326 3.954944 47 H 2.675286 8.948473 7.739559 9.080458 8.161410 48 H 2.675750 8.057725 6.507046 8.166156 6.183159 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813987 0.000000 39 H 3.143458 4.684453 2.397743 0.000000 40 H 4.979143 6.186086 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737419 2.494678 4.297680 42 H 6.246845 7.042603 4.523126 5.258041 4.312494 43 H 6.830872 5.624821 6.643496 8.317690 9.353754 44 H 7.182730 8.308135 3.710952 4.566089 6.818810 45 H 7.950130 6.656928 7.497084 9.292694 11.200923 46 H 5.626297 5.096641 4.213191 5.940954 9.436980 47 H 9.706071 8.494130 8.831163 10.722207 13.289962 48 H 7.927326 7.346529 6.302348 8.005921 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462226 7.600855 0.000000 44 H 5.546835 4.165933 9.359516 0.000000 45 H 11.636225 9.358137 2.296360 10.332099 0.000000 46 H 8.423866 7.820552 4.765319 7.320311 4.294493 47 H 13.174207 11.229185 4.716385 11.492265 2.455402 48 H 10.457915 10.006382 6.316239 8.899172 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687985349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266704721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1619 1427. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000497 -0.000003170 -0.000002076 2 9 0.000000343 -0.000002088 -0.000000406 3 9 -0.000000276 0.000001772 0.000000307 4 8 -0.000000257 0.000001496 0.000000525 5 7 0.000000233 -0.000000782 0.000002995 6 7 -0.000000087 -0.000000361 -0.000001443 7 7 -0.000000032 0.000000523 0.000003696 8 7 0.000000164 -0.000000701 0.000005096 9 7 -0.000000280 0.000001812 -0.000000368 10 6 -0.000000001 0.000000161 0.000000132 11 6 0.000000041 -0.000000342 -0.000001580 12 6 0.000000189 -0.000001216 0.000001336 13 6 -0.000000053 0.000000575 0.000000206 14 6 -0.000000201 0.000001047 -0.000002782 15 6 0.000000251 -0.000001101 -0.000001746 16 6 0.000000042 -0.000000557 -0.000000099 17 6 -0.000000366 0.000002138 0.000000429 18 6 0.000000141 -0.000001352 -0.000001612 19 6 0.000000024 -0.000000177 -0.000000066 20 6 -0.000000419 0.000002569 0.000000535 21 6 0.000000240 -0.000001535 0.000003738 22 6 0.000000428 -0.000002956 -0.000001853 23 6 -0.000000198 0.000001391 0.000000273 24 6 0.000000138 -0.000000710 -0.000001324 25 6 0.000000031 0.000000520 0.000004992 26 6 0.000000263 -0.000001553 -0.000001710 27 6 -0.000000156 0.000000815 -0.000000723 28 6 0.000000132 -0.000000923 -0.000001508 29 6 -0.000000192 0.000001498 -0.000000445 30 6 -0.000000098 0.000000600 -0.000000838 31 6 -0.000000255 0.000001256 -0.000000541 32 1 0.000000156 -0.000001261 -0.000001992 33 1 0.000000221 -0.000001347 0.000001446 34 1 0.000000404 -0.000002324 0.000000955 35 1 -0.000000361 0.000001966 -0.000002462 36 1 -0.000000307 0.000001577 -0.000002795 37 1 -0.000000172 0.000000641 -0.000004022 38 1 -0.000000224 0.000001631 0.000001720 39 1 -0.000000471 0.000003056 0.000000673 40 1 0.000000176 -0.000001096 -0.000000258 41 1 -0.000000593 0.000003787 0.000000768 42 1 0.000000496 -0.000002617 0.000003349 43 1 0.000000600 -0.000003947 -0.000002041 44 1 -0.000000137 0.000001460 0.000005899 45 1 0.000000402 -0.000002733 -0.000002298 46 1 -0.000000260 0.000001508 -0.000000362 47 1 0.000000218 -0.000001609 -0.000001822 48 1 -0.000000435 0.000002662 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 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= -3.00D-11 DEPred=-3.89D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00301 0.00363 0.00491 0.00618 Eigenvalues --- 0.00854 0.00976 0.01230 0.01488 0.01549 Eigenvalues --- 0.01710 0.01878 0.01961 0.02082 0.02103 Eigenvalues --- 0.02151 0.02166 0.02174 0.02196 0.02206 Eigenvalues --- 0.02211 0.02216 0.02225 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02307 0.02349 0.02487 Eigenvalues --- 0.02530 0.02743 0.03030 0.03840 0.03925 Eigenvalues --- 0.04970 0.05251 0.05315 0.05529 0.05617 Eigenvalues --- 0.05691 0.05995 0.06513 0.06536 0.06951 Eigenvalues --- 0.07857 0.08350 0.08526 0.09351 0.12349 Eigenvalues --- 0.14551 0.14980 0.15304 0.15909 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16034 0.16103 0.16169 0.16397 0.17117 Eigenvalues --- 0.17722 0.19609 0.21213 0.21968 0.22072 Eigenvalues --- 0.22824 0.23010 0.23249 0.23945 0.24096 Eigenvalues --- 0.24372 0.24735 0.24858 0.25033 0.25365 Eigenvalues --- 0.25460 0.25928 0.26399 0.26922 0.27425 Eigenvalues --- 0.28714 0.29564 0.29925 0.30996 0.32183 Eigenvalues --- 0.32734 0.32765 0.33475 0.34496 0.34536 Eigenvalues --- 0.34544 0.34691 0.34696 0.34938 0.35120 Eigenvalues --- 0.35478 0.35490 0.35535 0.35641 0.35677 Eigenvalues --- 0.35732 0.35765 0.36025 0.36084 0.36238 Eigenvalues --- 0.36338 0.40468 0.41432 0.42160 0.42715 Eigenvalues --- 0.43251 0.43541 0.44351 0.46004 0.46570 Eigenvalues --- 0.46640 0.46803 0.47570 0.47747 0.47846 Eigenvalues --- 0.48090 0.49048 0.49787 0.50423 0.52094 Eigenvalues --- 0.52554 0.53492 0.54955 0.56365 0.61264 Eigenvalues --- 0.64153 0.65313 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.21544208D-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: 0.86060 0.13940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.078920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705496 2.595692 2 9 0 -3.549869 -0.990155 1.769159 3 9 0 -6.992498 -0.954788 -1.395918 4 8 0 -0.814895 0.233623 -1.268195 5 7 0 -2.115238 2.018406 0.699917 6 7 0 1.554686 -1.054359 0.250361 7 7 0 -1.846393 2.725124 -0.422527 8 7 0 -3.654836 3.571688 0.625278 9 7 0 8.629498 0.996556 -1.668701 10 6 0 -1.513367 -0.223570 -0.136416 11 6 0 -0.879276 -1.582867 0.286745 12 6 0 -1.363365 0.816526 1.001568 13 6 0 -2.998599 -0.432828 -0.467605 14 6 0 -0.818243 -2.562395 -0.889783 15 6 0 0.488382 -1.411224 0.896978 16 6 0 -3.943183 -0.800845 0.488936 17 6 0 -3.470798 -0.251706 -1.767523 18 6 0 2.657455 -0.985955 1.075778 19 6 0 -5.286569 -0.982339 0.210823 20 6 0 -4.810212 -0.423485 -2.099751 21 6 0 -3.199300 2.529221 1.301100 22 6 0 2.415494 -1.303156 2.383783 23 6 0 -5.696053 -0.785866 -1.098658 24 6 0 3.952199 -0.574303 0.499652 25 6 0 -2.796629 3.644126 -0.421140 26 6 0 5.150547 -0.725480 1.208351 27 6 0 3.987704 -0.017296 -0.784477 28 6 0 6.355417 -0.321140 0.656537 29 6 0 5.187309 0.388534 -1.347612 30 6 0 6.376841 0.239151 -0.626071 31 6 0 7.622651 0.657792 -1.202996 32 1 0 -1.531805 -1.999885 1.058739 33 1 0 -0.308664 1.079699 1.102058 34 1 0 -1.729331 0.428582 1.951065 35 1 0 -0.158112 -2.178110 -1.668083 36 1 0 -1.813804 -2.713986 -1.313573 37 1 0 -0.436509 -3.528264 -0.550797 38 1 0 -1.009723 1.181093 -1.368018 39 1 0 -2.757246 0.025066 -2.533754 40 1 0 -5.983814 -1.264710 0.989136 41 1 0 -5.164363 -0.280468 -3.113281 42 1 0 -3.607961 2.119663 2.213450 43 1 0 3.100202 -1.310043 3.218789 44 1 0 -2.865154 4.390465 -1.199275 45 1 0 5.151555 -1.173547 2.195764 46 1 0 3.060975 0.095156 -1.334469 47 1 0 7.278860 -0.442907 1.211010 48 1 0 5.206631 0.821521 -2.341273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601441 4.266525 6.292171 0.000000 5 N 5.072886 3.500411 6.084412 2.958007 0.000000 6 N 2.560173 5.326101 8.704855 3.095128 4.807528 7 N 5.961422 4.637738 6.400910 2.826079 1.353370 8 N 7.157573 4.704242 5.976137 4.774221 2.188291 9 N 9.348761 12.810265 15.745759 9.483619 11.050063 10 C 3.851400 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371603 2.391991 3.829814 12 C 3.662618 2.938382 6.369665 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855167 14 C 3.921330 4.123552 6.400156 2.821510 5.019270 15 C 1.745436 4.152767 7.837683 3.015298 4.310456 16 C 5.233182 1.352592 3.588132 3.734143 3.366611 17 C 6.249744 3.613817 3.610372 2.745669 3.616519 18 C 2.534641 6.245932 9.961519 4.363347 5.652084 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397918 4.108290 2.353728 4.133502 4.589538 21 C 5.940775 3.567630 5.813827 4.190040 1.340725 22 C 1.715843 6.005105 10.144842 5.112146 5.864785 23 C 7.495834 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620079 11.114151 5.148126 6.601215 25 C 7.097639 5.180863 6.301232 4.034390 2.089026 26 C 4.706722 8.722488 12.421286 6.529904 7.783254 27 C 4.968616 8.017638 11.037101 4.833414 6.602531 28 C 6.080643 9.990005 13.519650 7.444846 8.787910 29 C 6.287033 9.378344 12.253757 6.004728 7.757323 30 C 6.760105 10.285324 13.444604 7.220347 8.777209 31 C 8.191297 11.677955 14.705109 8.448452 10.014931 32 H 2.775944 2.365762 6.077560 3.304109 4.076249 33 H 3.336532 3.903169 7.419748 2.567140 2.075234 34 H 3.342395 2.315224 6.388813 3.352288 2.059571 35 H 4.387244 4.972914 6.948339 2.531349 5.200818 36 H 4.788428 3.935575 5.469957 3.112600 5.151751 37 H 3.828435 4.638664 7.093518 3.848328 5.928572 38 H 5.213335 4.583507 6.352666 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327630 3.852558 40 H 6.947509 2.570584 2.608060 5.835946 5.082162 41 H 8.350632 5.191191 2.597330 4.752527 5.396523 42 H 5.819434 3.141932 5.825365 4.845639 2.128205 43 H 2.452851 6.813751 11.103347 6.151740 6.680127 44 H 8.044348 6.183163 6.756136 4.635477 3.129852 45 H 4.440704 8.713805 12.665941 7.041140 8.076658 46 H 4.896772 7.383337 10.108338 3.878909 5.884794 47 H 6.781881 10.856904 14.516534 8.491938 9.724626 48 H 7.107955 9.841448 12.363968 6.144582 8.018175 6 7 8 9 10 6 N 0.000000 7 N 5.128802 0.000000 8 N 6.977105 2.255001 0.000000 9 N 7.611966 10.690425 12.759252 0.000000 10 C 3.201992 2.981201 4.423804 10.330262 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546766 2.429837 3.603241 10.345051 1.548969 13 C 4.651256 3.361885 4.202521 11.777030 1.536031 14 C 3.033957 5.406780 6.925939 10.125841 2.553598 15 C 1.297101 4.929670 6.486100 8.868928 2.546650 16 C 5.508880 4.202351 4.384151 12.882483 2.574552 17 C 5.474632 3.648181 4.514167 12.164913 2.548105 18 C 1.379164 6.025087 7.798723 6.864970 4.409808 19 C 6.841748 5.097178 4.855254 14.181169 3.864371 20 C 6.814173 4.638000 4.972131 13.521396 3.842375 21 C 6.045368 2.199915 1.323248 12.291837 3.533649 22 C 2.313953 6.501238 7.981563 7.766927 4.790914 23 C 7.380051 5.253959 5.111438 14.447262 4.328620 24 C 2.457777 6.735005 8.664410 5.389479 5.513620 25 C 6.438992 1.321936 1.355270 11.795017 4.084960 26 C 3.735789 7.970169 9.815314 4.831764 6.816748 27 C 2.840064 6.456668 8.560177 4.832805 5.542951 28 C 4.873357 8.815543 10.740589 3.509202 7.909239 29 C 4.222725 7.469163 9.602515 3.510193 6.836719 30 C 5.068972 8.593199 10.644539 2.595228 7.918917 31 C 6.470232 9.723466 11.790466 1.159907 9.240196 32 H 3.327750 4.961735 5.978091 10.939363 2.141035 33 H 2.958321 2.719631 4.199309 9.358139 2.164170 34 H 3.984504 3.304807 3.917192 10.987750 2.197616 35 H 2.806585 5.333236 7.109624 9.343479 2.828948 36 H 4.067798 5.511710 6.830684 11.088589 2.770945 37 H 3.275198 6.411637 7.883533 10.193929 3.500334 38 H 3.767305 1.994492 4.084702 9.645675 1.934833 39 H 5.244922 3.546441 4.833598 11.460805 2.712247 40 H 7.577534 5.918599 5.380267 15.024191 4.726070 41 H 7.553716 5.223281 5.576253 13.927965 4.711129 42 H 6.370326 3.227705 2.152409 12.887509 3.924275 43 H 3.356420 7.349187 8.728581 7.731822 5.807137 44 H 7.161183 2.101089 2.150113 11.994416 4.924055 45 H 4.090998 8.427713 10.126016 5.633784 7.124795 46 H 2.470218 5.641864 7.812106 5.650901 4.739359 47 H 5.836342 9.796688 11.662150 3.491277 8.897579 48 H 4.855120 7.553173 9.741120 3.492709 7.149264 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168590 3.087741 1.393788 3.843068 4.491974 17 C 3.564827 3.640090 1.394835 3.625708 4.911126 18 C 3.672512 4.406977 5.888882 4.292910 2.217589 19 C 4.448666 4.387792 2.448884 4.865577 5.831364 20 C 4.742551 4.799641 2.438428 4.687726 6.166938 21 C 4.829150 2.528576 3.455768 6.032739 5.411970 22 C 3.915522 4.547895 6.180638 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195451 6.528466 24 C 4.940211 5.517386 7.019202 5.351650 3.585573 25 C 5.612379 3.474718 4.082218 6.531044 6.171328 26 C 6.159808 6.697133 8.324846 6.588086 4.722603 27 C 5.223603 5.702557 7.005820 5.439278 4.124994 28 C 7.353196 7.809797 9.421985 7.673053 5.972286 29 C 6.584908 6.972314 8.273944 6.707030 5.509739 30 C 7.536857 7.930534 9.400827 7.725765 6.302171 31 C 8.917547 9.253853 10.702393 9.039713 7.719359 32 H 1.093467 2.822022 2.633795 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623364 34 H 2.745629 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188975 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224086 2.423408 2.714980 3.778766 3.754282 39 H 3.750658 3.881727 2.129998 3.627303 4.936289 40 H 5.162449 5.067568 3.424270 5.647782 6.474510 41 H 5.623024 5.708148 3.422477 5.388868 7.022415 42 H 4.986646 2.864443 3.751611 6.271702 5.565994 43 H 4.950511 5.418653 7.180138 5.814031 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021401 45 H 6.338992 6.915973 8.606231 6.862069 4.846495 46 H 4.579266 5.054921 6.143994 4.723204 3.723811 47 H 8.289087 8.736023 10.413646 8.629521 6.866356 48 H 7.051654 7.371530 8.509396 7.060936 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795511 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150146 6.834385 4.228055 4.783231 22 C 6.653986 7.279239 1.367493 8.009148 8.549078 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898639 7.768207 1.475717 9.252283 9.141088 25 C 4.679807 4.176692 7.309271 5.291820 4.839185 26 C 9.122454 9.132791 2.510165 10.487823 10.500070 27 C 8.070595 7.526658 2.483629 9.377317 8.904957 28 C 10.311129 10.121038 3.780564 11.669263 11.501256 29 C 9.389006 8.691896 3.763270 10.677553 10.058605 30 C 10.432053 9.925717 4.269778 11.757022 11.303140 31 C 11.779592 11.144976 5.705075 13.089571 12.511971 32 H 2.752656 3.847542 4.310249 3.981534 4.817577 33 H 4.137885 4.472832 3.614620 5.461303 5.724952 34 H 2.924116 4.162138 4.691581 4.203936 5.160131 35 H 4.569065 3.833381 4.108214 5.591174 4.990700 36 H 3.382810 3.002420 5.356048 4.169230 3.852653 37 H 4.562524 4.628517 4.322233 5.530360 5.582848 38 H 3.997693 2.875658 4.910849 5.046245 4.189728 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408180 4.635769 7.084815 4.055941 5.149438 43 H 7.571040 8.316335 2.212137 8.915894 9.573270 44 H 5.564343 4.715874 8.036229 6.059592 5.269556 45 H 9.261017 9.534275 2.740455 10.626899 10.874321 46 H 7.292864 6.555297 2.672250 8.557477 7.925291 47 H 11.250945 11.156315 4.655166 12.616709 12.534240 48 H 9.713972 8.762350 4.630497 10.948714 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883693 0.000000 23 C 4.793998 8.842634 0.000000 24 C 7.836971 2.538236 9.782030 0.000000 25 C 2.090758 7.714234 5.337651 8.011846 0.000000 26 C 8.962233 3.032468 11.089394 1.400410 9.214461 27 C 7.904897 3.763396 9.719287 1.400180 7.717849 28 C 9.991628 4.412565 12.187478 2.421603 10.032182 29 C 9.051709 4.946522 10.949373 2.421763 8.671822 30 C 10.032990 5.208666 12.125541 2.794253 9.787155 31 C 11.264429 6.620029 13.397123 4.229573 10.866963 32 H 4.832398 4.221652 4.844498 5.693783 5.970316 33 H 3.239831 3.839512 6.111255 4.610159 3.884120 34 H 2.644985 4.512841 5.148842 5.949131 4.135965 35 H 6.342226 4.879201 5.738586 4.915885 6.512685 36 H 6.020576 5.792050 4.340011 6.411928 6.495227 37 H 6.910547 4.657981 5.956819 5.393523 7.551831 38 H 3.706195 5.655052 5.089516 5.584825 3.186870 39 H 4.601337 7.259723 3.369524 7.387654 4.190737 40 H 4.716434 8.514393 2.161245 9.971991 6.020274 41 H 5.589507 9.419015 2.144021 9.810776 5.315658 42 H 1.080335 6.930131 4.875683 8.206740 3.150129 43 H 7.622414 1.079864 9.812706 2.942944 8.518538 44 H 3.134926 8.552243 5.900722 8.602998 1.080376 45 H 9.178654 2.745575 11.343461 2.162023 9.655661 46 H 7.215396 4.024589 8.804393 2.146265 6.909478 47 H 10.891900 5.076195 13.183343 3.404404 10.994690 48 H 9.318948 5.884798 11.090369 3.404816 8.700929 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147608 8.073923 7.526059 8.390384 33 H 5.750909 4.818837 6.824282 6.056758 6.956215 34 H 7.015426 6.353462 8.221985 7.663079 8.508086 35 H 6.210142 4.757906 7.160884 5.938341 7.045179 36 H 7.669188 6.419468 8.737461 7.657831 8.733862 37 H 6.493489 5.652890 7.607468 6.899533 7.785938 38 H 6.944179 5.172130 7.784653 6.247542 7.483252 39 H 8.780652 6.968221 9.661182 8.040833 9.333629 40 H 11.149565 10.204553 12.379724 11.532025 12.556125 41 H 11.192494 9.447376 12.120995 10.522466 11.817598 42 H 9.263721 8.440870 10.375471 9.645452 10.549667 43 H 2.930441 4.299417 4.259048 5.300301 5.283872 44 H 9.809231 8.158558 10.519610 8.993310 10.147731 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270250 3.313877 0.000000 34 H 9.872193 2.594747 1.778499 0.000000 35 H 8.294512 3.058488 4.278979 4.728826 0.000000 36 H 10.021367 2.493457 4.742654 4.532188 1.775994 37 H 9.104861 2.475121 4.897101 4.856679 1.774471 38 H 8.649795 4.034890 2.569637 3.478565 3.478438 39 H 10.483965 4.302108 4.508539 4.618769 3.515518 40 H 13.915363 4.512838 6.141362 4.679014 6.467914 41 H 12.962919 5.792894 6.572439 6.160341 5.545466 42 H 11.829447 4.755466 3.633466 2.541231 6.740816 43 H 6.623979 5.157246 4.670309 5.287185 5.937311 44 H 11.132246 6.907461 4.774196 5.187606 7.119974 45 H 4.583850 6.829565 6.007271 7.069178 6.643118 46 H 4.598122 5.586615 4.273225 5.818328 3.954941 47 H 2.675286 8.948474 7.739555 9.080455 8.161413 48 H 2.675750 8.057724 6.507047 8.166157 6.183157 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813987 0.000000 39 H 3.143459 4.684452 2.397744 0.000000 40 H 4.979142 6.186086 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737419 2.494678 4.297680 42 H 6.246844 7.042602 4.523125 5.258041 4.312494 43 H 6.830872 5.624820 6.643496 8.317689 9.353756 44 H 7.182731 8.308135 3.710952 4.566091 6.818811 45 H 7.950133 6.656932 7.497080 9.292693 11.200924 46 H 5.626294 5.096638 4.213190 5.940951 9.436979 47 H 9.706073 8.494134 8.831159 10.722204 13.289962 48 H 7.927325 7.346527 6.302346 8.005918 11.860439 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462226 7.600858 0.000000 44 H 5.546837 4.165933 9.359516 0.000000 45 H 11.636224 9.358134 2.296358 10.332092 0.000000 46 H 8.423863 7.820554 4.765320 7.320312 4.294493 47 H 13.174205 11.229181 4.716384 11.492257 2.455402 48 H 10.457910 10.006383 6.316240 8.899170 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688019151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266738536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 1 cycles NFock= 1 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 0.000000438 -0.000003075 -0.000002078 2 9 0.000000363 -0.000002090 -0.000000445 3 9 -0.000000304 0.000001753 0.000000340 4 8 -0.000000258 0.000001562 0.000000515 5 7 0.000000167 -0.000000764 0.000002963 6 7 0.000000312 -0.000000396 -0.000001489 7 7 -0.000000084 0.000000471 0.000003686 8 7 0.000000163 -0.000000703 0.000005129 9 7 -0.000000222 0.000001733 -0.000000337 10 6 -0.000000026 0.000000147 0.000000105 11 6 0.000000015 -0.000000366 -0.000001641 12 6 0.000000187 -0.000001137 0.000001335 13 6 -0.000000130 0.000000571 0.000000165 14 6 -0.000000211 0.000001048 -0.000002798 15 6 -0.000000055 -0.000001190 -0.000001555 16 6 0.000000120 -0.000000544 -0.000000091 17 6 -0.000000323 0.000002160 0.000000504 18 6 0.000000349 -0.000001387 -0.000001511 19 6 0.000000071 -0.000000219 0.000000004 20 6 -0.000000385 0.000002602 0.000000504 21 6 0.000000431 -0.000001570 0.000003796 22 6 0.000000432 -0.000002812 -0.000002062 23 6 -0.000000251 0.000001387 0.000000217 24 6 -0.000000013 -0.000000714 -0.000001375 25 6 -0.000000040 0.000000490 0.000004940 26 6 0.000000106 -0.000001718 -0.000001853 27 6 -0.000000147 0.000000962 -0.000000497 28 6 0.000000188 -0.000001143 -0.000001467 29 6 -0.000000388 0.000001640 -0.000000400 30 6 -0.000000147 0.000000593 -0.000000837 31 6 -0.000000156 0.000001346 -0.000000630 32 1 0.000000169 -0.000001272 -0.000001990 33 1 0.000000240 -0.000001331 0.000001449 34 1 0.000000408 -0.000002339 0.000000963 35 1 -0.000000351 0.000001983 -0.000002465 36 1 -0.000000298 0.000001577 -0.000002793 37 1 -0.000000160 0.000000632 -0.000004022 38 1 -0.000000229 0.000001603 0.000001716 39 1 -0.000000496 0.000003063 0.000000672 40 1 0.000000168 -0.000001114 -0.000000250 41 1 -0.000000610 0.000003795 0.000000772 42 1 0.000000499 -0.000002593 0.000003353 43 1 0.000000572 -0.000003918 -0.000002055 44 1 -0.000000160 0.000001444 0.000005902 45 1 0.000000428 -0.000002838 -0.000002326 46 1 -0.000000223 0.000001621 -0.000000325 47 1 0.000000259 -0.000001717 -0.000001861 48 1 -0.000000417 0.000002767 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000196 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 78 108 DE= 3.77D-11 DEPred=-1.08D-12 R=-3.50D+01 Trust test=-3.50D+01 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00299 0.00351 0.00556 0.00698 Eigenvalues --- 0.00843 0.01016 0.01178 0.01505 0.01588 Eigenvalues --- 0.01701 0.01840 0.02010 0.02102 0.02131 Eigenvalues --- 0.02152 0.02167 0.02190 0.02198 0.02203 Eigenvalues --- 0.02211 0.02217 0.02231 0.02252 0.02262 Eigenvalues --- 0.02278 0.02283 0.02292 0.02324 0.02494 Eigenvalues --- 0.02520 0.02747 0.03437 0.03907 0.04674 Eigenvalues --- 0.04984 0.05223 0.05537 0.05615 0.05677 Eigenvalues --- 0.05836 0.06316 0.06583 0.06653 0.07781 Eigenvalues --- 0.08172 0.08669 0.09347 0.09887 0.12299 Eigenvalues --- 0.13933 0.14866 0.15515 0.15902 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16038 0.16095 0.16191 0.16344 0.17115 Eigenvalues --- 0.18077 0.19520 0.21901 0.22091 0.22400 Eigenvalues --- 0.22941 0.23083 0.23338 0.23777 0.24153 Eigenvalues --- 0.24571 0.24846 0.24977 0.25216 0.25350 Eigenvalues --- 0.25927 0.26304 0.26806 0.27422 0.28824 Eigenvalues --- 0.29187 0.29450 0.30316 0.31903 0.32039 Eigenvalues --- 0.32762 0.33752 0.34316 0.34527 0.34538 Eigenvalues --- 0.34665 0.34700 0.34873 0.35185 0.35442 Eigenvalues --- 0.35489 0.35531 0.35589 0.35639 0.35696 Eigenvalues --- 0.35776 0.35977 0.36069 0.36234 0.36416 Eigenvalues --- 0.40266 0.41173 0.42125 0.42595 0.42956 Eigenvalues --- 0.43504 0.44472 0.45906 0.46189 0.46638 Eigenvalues --- 0.46864 0.47459 0.47680 0.47796 0.48093 Eigenvalues --- 0.49201 0.49885 0.50262 0.51856 0.52444 Eigenvalues --- 0.53484 0.54806 0.56260 0.58086 0.60980 Eigenvalues --- 0.64398 0.66091 1.28175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.20939363D-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: 0.02975 0.97025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 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-0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 -0.00000 0.00000 0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.004311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705494 2.595691 2 9 0 -3.549867 -0.990158 1.769158 3 9 0 -6.992499 -0.954791 -1.395916 4 8 0 -0.814896 0.233625 -1.268196 5 7 0 -2.115240 2.018406 0.699916 6 7 0 1.554687 -1.054357 0.250361 7 7 0 -1.846396 2.725125 -0.422528 8 7 0 -3.654840 3.571686 0.625276 9 7 0 8.629502 0.996550 -1.668700 10 6 0 -1.513367 -0.223568 -0.136416 11 6 0 -0.879276 -1.582865 0.286745 12 6 0 -1.363366 0.816527 1.001567 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818242 -2.562393 -0.889784 15 6 0 0.488383 -1.411222 0.896977 16 6 0 -3.943183 -0.800847 0.488936 17 6 0 -3.470800 -0.251705 -1.767522 18 6 0 2.657456 -0.985954 1.075778 19 6 0 -5.286568 -0.982342 0.210824 20 6 0 -4.810214 -0.423484 -2.099750 21 6 0 -3.199303 2.529220 1.301099 22 6 0 2.415494 -1.303154 2.383783 23 6 0 -5.696053 -0.785867 -1.098656 24 6 0 3.952200 -0.574303 0.499652 25 6 0 -2.796633 3.644125 -0.421142 26 6 0 5.150548 -0.725482 1.208351 27 6 0 3.987706 -0.017294 -0.784476 28 6 0 6.355419 -0.321144 0.656537 29 6 0 5.187312 0.388534 -1.347611 30 6 0 6.376843 0.239148 -0.626070 31 6 0 7.622654 0.657788 -1.202995 32 1 0 -1.531804 -1.999883 1.058738 33 1 0 -0.308665 1.079701 1.102057 34 1 0 -1.729331 0.428583 1.951064 35 1 0 -0.158111 -2.178108 -1.668083 36 1 0 -1.813803 -2.713985 -1.313574 37 1 0 -0.436508 -3.528262 -0.550798 38 1 0 -1.009724 1.181095 -1.368018 39 1 0 -2.757248 0.025069 -2.533753 40 1 0 -5.983812 -1.264714 0.989137 41 1 0 -5.164366 -0.280466 -3.113279 42 1 0 -3.607964 2.119662 2.213449 43 1 0 3.100202 -1.310041 3.218789 44 1 0 -2.865159 4.390464 -1.199277 45 1 0 5.151555 -1.173551 2.195763 46 1 0 3.060977 0.095160 -1.334468 47 1 0 7.278861 -0.442913 1.211010 48 1 0 5.206634 0.821523 -2.341271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601441 4.266525 6.292172 0.000000 5 N 5.072886 3.500413 6.084411 2.958007 0.000000 6 N 2.560173 5.326100 8.704856 3.095130 4.807530 7 N 5.961423 4.637740 6.400909 2.826078 1.353370 8 N 7.157573 4.704244 5.976134 4.774220 2.188291 9 N 9.348761 12.810266 15.745763 9.483623 11.050069 10 C 3.851400 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371603 2.391991 3.829814 12 C 3.662619 2.938383 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855167 14 C 3.921330 4.123550 6.400156 2.821510 5.019270 15 C 1.745436 4.152765 7.837683 3.015299 4.310457 16 C 5.233180 1.352592 3.588132 3.734143 3.366612 17 C 6.249744 3.613817 3.610372 2.745669 3.616517 18 C 2.534640 6.245931 9.961519 4.363348 5.652086 19 C 6.540923 2.333366 2.343623 4.864353 4.393293 20 C 7.397918 4.108290 2.353728 4.133502 4.589536 21 C 5.940775 3.567632 5.813824 4.190040 1.340725 22 C 1.715843 6.005103 10.144841 5.112147 5.864787 23 C 7.495833 3.587786 1.340772 4.989369 4.890913 24 C 3.982048 7.620078 11.114152 5.148129 6.601218 25 C 7.097639 5.180864 6.301230 4.034389 2.089026 26 C 4.706721 8.722487 12.421287 6.529907 7.783258 27 C 4.968617 8.017638 11.037103 4.833418 6.602534 28 C 6.080643 9.990005 13.519651 7.444849 8.787915 29 C 6.287033 9.378344 12.253760 6.004732 7.757327 30 C 6.760105 10.285324 13.444607 7.220351 8.777214 31 C 8.191298 11.677956 14.705112 8.448456 10.014936 32 H 2.775944 2.365760 6.077559 3.304109 4.076249 33 H 3.336532 3.903169 7.419747 2.567141 2.075234 34 H 3.342394 2.315225 6.388813 3.352288 2.059571 35 H 4.387244 4.972913 6.948340 2.531349 5.200818 36 H 4.788428 3.935573 5.469958 3.112600 5.151750 37 H 3.828435 4.638661 7.093518 3.848328 5.928572 38 H 5.213335 4.583508 6.352667 0.972432 2.489901 39 H 6.456326 4.491545 4.493567 2.327631 3.852555 40 H 6.947507 2.570584 2.608060 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752527 5.396521 42 H 5.819434 3.141934 5.825362 4.845639 2.128205 43 H 2.452851 6.813749 11.103347 6.151741 6.680129 44 H 8.044349 6.183165 6.756134 4.635477 3.129852 45 H 4.440703 8.713804 12.665941 7.041142 8.076662 46 H 4.896772 7.383338 10.108341 3.878912 5.884796 47 H 6.781881 10.856904 14.516535 8.491941 9.724631 48 H 7.107955 9.841449 12.363973 6.144585 8.018179 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611966 10.690433 12.759260 0.000000 10 C 3.201993 2.981201 4.423804 10.330265 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546767 2.429837 3.603241 10.345055 1.548969 13 C 4.651257 3.361885 4.202520 11.777033 1.536031 14 C 3.033957 5.406780 6.925938 10.125841 2.553598 15 C 1.297101 4.929670 6.486100 8.868928 2.546650 16 C 5.508880 4.202351 4.384151 12.882485 2.574552 17 C 5.474634 3.648179 4.514164 12.164917 2.548105 18 C 1.379164 6.025089 7.798725 6.864970 4.409809 19 C 6.841748 5.097178 4.855253 14.181172 3.864371 20 C 6.814175 4.637998 4.972126 13.521400 3.842375 21 C 6.045370 2.199915 1.323248 12.291843 3.533649 22 C 2.313953 6.501239 7.981564 7.766927 4.790914 23 C 7.380052 5.253958 5.111435 14.447266 4.328620 24 C 2.457777 6.735009 8.664414 5.389479 5.513621 25 C 6.438993 1.321936 1.355270 11.795026 4.084959 26 C 3.735789 7.970174 9.815319 4.831764 6.816750 27 C 2.840065 6.456672 8.560180 4.832805 5.542953 28 C 4.873357 8.815549 10.740595 3.509202 7.909241 29 C 4.222726 7.469169 9.602520 3.510193 6.836722 30 C 5.068972 8.593205 10.644545 2.595228 7.918920 31 C 6.470233 9.723473 11.790473 1.159907 9.240198 32 H 3.327750 4.961735 5.978090 10.939364 2.141034 33 H 2.958323 2.719631 4.199309 9.358143 2.164170 34 H 3.984505 3.304807 3.917192 10.987753 2.197616 35 H 2.806585 5.333236 7.109623 9.343479 2.828948 36 H 4.067798 5.511709 6.830682 11.088589 2.770945 37 H 3.275197 6.411637 7.883533 10.193928 3.500334 38 H 3.767307 1.994492 4.084701 9.645680 1.934833 39 H 5.244924 3.546438 4.833594 11.460810 2.712247 40 H 7.577533 5.918600 5.380267 15.024193 4.726070 41 H 7.553718 5.223279 5.576248 13.927971 4.711129 42 H 6.370328 3.227705 2.152409 12.887515 3.924275 43 H 3.356420 7.349189 8.728583 7.731822 5.807137 44 H 7.161185 2.101089 2.150113 11.994426 4.924054 45 H 4.090997 8.427718 10.126021 5.633784 7.124796 46 H 2.470219 5.641867 7.812108 5.650901 4.739361 47 H 5.836342 9.796695 11.662157 3.491277 8.897581 48 H 4.855121 7.553178 9.741125 3.492709 7.149266 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168590 3.087741 1.393788 3.843067 4.491974 17 C 3.564828 3.640089 1.394835 3.625709 4.911127 18 C 3.672512 4.406978 5.888883 4.292909 2.217589 19 C 4.448665 4.387792 2.448884 4.865577 5.831364 20 C 4.742552 4.799641 2.438428 4.687727 6.166938 21 C 4.829150 2.528576 3.455767 6.032739 5.411970 22 C 3.915522 4.547896 6.180638 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195451 6.528466 24 C 4.940211 5.517388 7.019204 5.351650 3.585573 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159808 6.697136 8.324847 6.588085 4.722603 27 C 5.223604 5.702559 7.005822 5.439279 4.124995 28 C 7.353196 7.809801 9.421987 7.673052 5.972286 29 C 6.584908 6.972317 8.273947 6.707031 5.509740 30 C 7.536858 7.930537 9.400830 7.725764 6.302171 31 C 8.917548 9.253856 10.702396 9.039712 7.719360 32 H 1.093467 2.822022 2.633795 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623365 34 H 2.745629 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188975 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224086 2.423408 2.714980 3.778766 3.754282 39 H 3.750659 3.881726 2.129998 3.627305 4.936291 40 H 5.162448 5.067568 3.424270 5.647780 6.474509 41 H 5.623024 5.708147 3.422477 5.388869 7.022416 42 H 4.986646 2.864443 3.751610 6.271701 5.565994 43 H 4.950511 5.418654 7.180138 5.814031 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021402 45 H 6.338991 6.915976 8.606232 6.862067 4.846494 46 H 4.579268 5.054923 6.143997 4.723206 3.723812 47 H 8.289086 8.736026 10.413647 8.629520 6.866355 48 H 7.051655 7.371532 8.509399 7.060937 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795513 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507465 4.150143 6.834387 4.228054 4.783228 22 C 6.653986 7.279240 1.367493 8.009147 8.549078 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898639 7.768209 1.475717 9.252284 9.141090 25 C 4.679807 4.176689 7.309274 5.291819 4.839181 26 C 9.122454 9.132794 2.510165 10.487823 10.500072 27 C 8.070596 7.526661 2.483629 9.377318 8.904961 28 C 10.311130 10.121040 3.780564 11.669263 11.501259 29 C 9.389008 8.691900 3.763270 10.677555 10.058609 30 C 10.432055 9.925720 4.269778 11.757023 11.303144 31 C 11.779594 11.144980 5.705076 13.089574 12.511975 32 H 2.752655 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472831 3.614623 5.461303 5.724951 34 H 2.924116 4.162138 4.691582 4.203936 5.160131 35 H 4.569064 3.833383 4.108215 5.591173 4.990701 36 H 3.382809 3.002421 5.356048 4.169230 3.852654 37 H 4.562522 4.628518 4.322233 5.530359 5.582849 38 H 3.997694 2.875659 4.910850 5.046246 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408180 4.635766 7.084817 4.055940 5.149435 43 H 7.571039 8.316335 2.212137 8.915893 9.573271 44 H 5.564343 4.715870 8.036232 6.059591 5.269553 45 H 9.261016 9.534277 2.740454 10.626898 10.874322 46 H 7.292866 6.555300 2.672250 8.557479 7.925295 47 H 11.250946 11.156318 4.655166 12.616710 12.534243 48 H 9.713974 8.762354 4.630497 10.948717 10.096812 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.793995 8.842633 0.000000 24 C 7.836974 2.538235 9.782031 0.000000 25 C 2.090758 7.714236 5.337649 8.011850 0.000000 26 C 8.962237 3.032468 11.089395 1.400410 9.214467 27 C 7.904901 3.763396 9.719290 1.400180 7.717853 28 C 9.991634 4.412565 12.187479 2.421603 10.032189 29 C 9.051713 4.946522 10.949376 2.421763 8.671828 30 C 10.032995 5.208666 12.125544 2.794253 9.787162 31 C 11.264435 6.620029 13.397126 4.229573 10.866971 32 H 4.832398 4.221651 4.844497 5.693783 5.970315 33 H 3.239832 3.839514 6.111254 4.610162 3.884120 34 H 2.644985 4.512841 5.148841 5.949132 4.135965 35 H 6.342226 4.879202 5.738587 4.915885 6.512684 36 H 6.020575 5.792050 4.340011 6.411928 6.495225 37 H 6.910546 4.657981 5.956819 5.393522 7.551831 38 H 3.706195 5.655053 5.089516 5.584828 3.186869 39 H 4.601334 7.259724 3.369524 7.387658 4.190733 40 H 4.716434 8.514391 2.161245 9.971991 6.020274 41 H 5.589503 9.419016 2.144021 9.810779 5.315654 42 H 1.080335 6.930132 4.875680 8.206743 3.150129 43 H 7.622416 1.079864 9.812706 2.942944 8.518540 44 H 3.134926 8.552245 5.900719 8.603003 1.080376 45 H 9.178658 2.745575 11.343461 2.162023 9.655666 46 H 7.215398 4.024589 8.804396 2.146265 6.909480 47 H 10.891906 5.076195 13.183345 3.404404 10.994698 48 H 9.318952 5.884798 11.090373 3.404816 8.700935 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526060 8.390384 33 H 5.750913 4.818839 6.824286 6.056761 6.956219 34 H 7.015428 6.353464 8.221987 7.663081 8.508089 35 H 6.210142 4.757907 7.160884 5.938342 7.045179 36 H 7.669187 6.419469 8.737460 7.657832 8.733862 37 H 6.493487 5.652890 7.607466 6.899533 7.785936 38 H 6.944182 5.172133 7.784656 6.247545 7.483256 39 H 8.780655 6.968225 9.661186 8.040838 9.333633 40 H 11.149565 10.204554 12.379724 11.532027 12.556126 41 H 11.192496 9.447380 12.120999 10.522470 11.817602 42 H 9.263725 8.440873 10.375476 9.645456 10.549672 43 H 2.930441 4.299417 4.259048 5.300301 5.283872 44 H 9.809237 8.158563 10.519618 8.993316 10.147739 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270254 3.313878 0.000000 34 H 9.872196 2.594747 1.778499 0.000000 35 H 8.294512 3.058488 4.278979 4.728826 0.000000 36 H 10.021367 2.493457 4.742654 4.532188 1.775994 37 H 9.104860 2.475121 4.897101 4.856679 1.774471 38 H 8.649800 4.034890 2.569637 3.478565 3.478438 39 H 10.483970 4.302109 4.508538 4.618768 3.515521 40 H 13.915365 4.512836 6.141362 4.679014 6.467913 41 H 12.962924 5.792894 6.572438 6.160340 5.545468 42 H 11.829452 4.755465 3.633467 2.541231 6.740816 43 H 6.623979 5.157246 4.670311 5.287186 5.937311 44 H 11.132256 6.907460 4.774196 5.187606 7.119974 45 H 4.583850 6.829564 6.007275 7.069180 6.643117 46 H 4.598123 5.586616 4.273226 5.818328 3.954944 47 H 2.675286 8.948473 7.739560 9.080458 8.161412 48 H 2.675750 8.057725 6.507049 8.166159 6.183159 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813987 0.000000 39 H 3.143461 4.684455 2.397744 0.000000 40 H 4.979140 6.186084 6.023265 4.948233 0.000000 41 H 4.515222 6.282287 4.737420 2.494678 4.297680 42 H 6.246843 7.042602 4.523125 5.258038 4.312493 43 H 6.830872 5.624820 6.643496 8.317691 9.353754 44 H 7.182730 8.308135 3.710951 4.566086 6.818812 45 H 7.950132 6.656929 7.497083 9.292695 11.200923 46 H 5.626297 5.096639 4.213192 5.940955 9.436981 47 H 9.706072 8.494131 8.831163 10.722208 13.289962 48 H 7.927327 7.346528 6.302350 8.005923 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462227 7.600859 0.000000 44 H 5.546832 4.165933 9.359519 0.000000 45 H 11.636226 9.358138 2.296359 10.332099 0.000000 46 H 8.423867 7.820556 4.765320 7.320314 4.294493 47 H 13.174208 11.229187 4.716384 11.492266 2.455402 48 H 10.457916 10.006386 6.316240 8.899176 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687065264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265784639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2284 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 1 cycles NFock= 1 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 0.000000493 -0.000003159 -0.000002056 2 9 0.000000295 -0.000002005 -0.000000360 3 9 -0.000000251 0.000001798 0.000000295 4 8 -0.000000190 0.000001465 0.000000575 5 7 0.000000208 -0.000000906 0.000002875 6 7 -0.000000017 -0.000000391 -0.000001453 7 7 -0.000000111 0.000000413 0.000003652 8 7 0.000000287 -0.000000571 0.000005144 9 7 -0.000000307 0.000001977 -0.000000411 10 6 -0.000000033 0.000000172 0.000000094 11 6 -0.000000000 -0.000000354 -0.000001563 12 6 0.000000176 -0.000001243 0.000001358 13 6 -0.000000062 0.000000594 0.000000172 14 6 -0.000000212 0.000001041 -0.000002790 15 6 0.000000210 -0.000001124 -0.000001729 16 6 0.000000030 -0.000000541 -0.000000117 17 6 -0.000000320 0.000002047 0.000000461 18 6 0.000000136 -0.000001392 -0.000001618 19 6 0.000000048 -0.000000071 -0.000000002 20 6 -0.000000382 0.000002498 0.000000520 21 6 0.000000230 -0.000001467 0.000003754 22 6 0.000000438 -0.000002920 -0.000001879 23 6 -0.000000257 0.000001399 0.000000239 24 6 0.000000107 -0.000000707 -0.000001340 25 6 0.000000044 0.000000558 0.000005050 26 6 0.000000299 -0.000001546 -0.000001692 27 6 -0.000000129 0.000000763 -0.000000759 28 6 0.000000154 -0.000000827 -0.000001527 29 6 -0.000000209 0.000001448 -0.000000428 30 6 -0.000000081 0.000000614 -0.000000822 31 6 -0.000000307 0.000001120 -0.000000475 32 1 0.000000165 -0.000001243 -0.000002003 33 1 0.000000238 -0.000001359 0.000001461 34 1 0.000000390 -0.000002320 0.000000955 35 1 -0.000000347 0.000001964 -0.000002474 36 1 -0.000000292 0.000001582 -0.000002791 37 1 -0.000000176 0.000000641 -0.000004019 38 1 -0.000000256 0.000001622 0.000001696 39 1 -0.000000465 0.000002998 0.000000665 40 1 0.000000152 -0.000001054 -0.000000253 41 1 -0.000000583 0.000003750 0.000000750 42 1 0.000000493 -0.000002610 0.000003354 43 1 0.000000599 -0.000003924 -0.000002046 44 1 -0.000000118 0.000001458 0.000005919 45 1 0.000000407 -0.000002741 -0.000002290 46 1 -0.000000256 0.000001479 -0.000000362 47 1 0.000000209 -0.000001587 -0.000001821 48 1 -0.000000446 0.000002663 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000859 RMS 0.000000165 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 79 108 109 DE= 3.77D-11 DEPred=-7.00D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 6.56D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00219 0.00325 0.00467 0.00583 Eigenvalues --- 0.00644 0.01063 0.01228 0.01490 0.01579 Eigenvalues --- 0.01806 0.01865 0.02012 0.02099 0.02140 Eigenvalues --- 0.02146 0.02163 0.02176 0.02202 0.02207 Eigenvalues --- 0.02212 0.02223 0.02229 0.02251 0.02272 Eigenvalues --- 0.02275 0.02285 0.02299 0.02334 0.02503 Eigenvalues --- 0.02536 0.02749 0.03630 0.03847 0.04866 Eigenvalues --- 0.04997 0.05197 0.05497 0.05617 0.05687 Eigenvalues --- 0.06007 0.06337 0.06526 0.06761 0.07723 Eigenvalues --- 0.08404 0.08624 0.09331 0.10355 0.12414 Eigenvalues --- 0.14407 0.15221 0.15386 0.15901 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16011 Eigenvalues --- 0.16035 0.16126 0.16189 0.16392 0.17130 Eigenvalues --- 0.18669 0.19899 0.21952 0.22003 0.22727 Eigenvalues --- 0.22941 0.23254 0.23344 0.23956 0.24159 Eigenvalues --- 0.24566 0.24832 0.24975 0.25239 0.25315 Eigenvalues --- 0.25926 0.26427 0.26782 0.27564 0.28693 Eigenvalues --- 0.29263 0.29770 0.30753 0.31963 0.32235 Eigenvalues --- 0.32719 0.33535 0.34518 0.34535 0.34616 Eigenvalues --- 0.34696 0.34771 0.34942 0.35054 0.35463 Eigenvalues --- 0.35489 0.35536 0.35633 0.35669 0.35717 Eigenvalues --- 0.35751 0.36018 0.36078 0.36295 0.36364 Eigenvalues --- 0.40255 0.41493 0.42105 0.42592 0.42846 Eigenvalues --- 0.43460 0.44162 0.45901 0.46544 0.46795 Eigenvalues --- 0.46863 0.47553 0.47802 0.47932 0.48135 Eigenvalues --- 0.49122 0.49584 0.50203 0.52065 0.52435 Eigenvalues --- 0.53534 0.54938 0.56392 0.61268 0.63871 Eigenvalues --- 0.65341 1.28464 1.76723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.85883411D-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= 9.44464467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014345 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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55749 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04678 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61907 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00001 -0.00001 1.87533 A3 2.09736 -0.00000 0.00000 0.00001 0.00001 2.09737 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00001 -0.00001 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00001 0.00001 1.92147 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00001 -0.00001 1.96031 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00001 0.00001 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93229 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00001 -0.00001 1.89975 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14516 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10666 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00001 -0.00001 2.18384 A39 2.08226 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 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0.00000 -0.00001 -0.00001 -0.00512 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00334 D122 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000661 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-1.285195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760994 -1.705652 2.595691 2 9 0 -3.549902 -0.989973 1.769199 3 9 0 -6.992507 -0.954724 -1.395904 4 8 0 -0.814870 0.233498 -1.268228 5 7 0 -2.115110 2.018392 0.699861 6 7 0 1.554645 -1.054428 0.250372 7 7 0 -1.846265 2.725070 -0.422606 8 7 0 -3.654606 3.571780 0.625256 9 7 0 8.629344 0.996884 -1.668647 10 6 0 -1.513353 -0.223633 -0.136431 11 6 0 -0.879313 -1.582943 0.286763 12 6 0 -1.363288 0.816484 1.001526 13 6 0 -2.998595 -0.432844 -0.467605 14 6 0 -0.818302 -2.562501 -0.889742 15 6 0 0.488351 -1.411324 0.896989 16 6 0 -3.943201 -0.800744 0.488959 17 6 0 -3.470776 -0.251816 -1.767542 18 6 0 2.657420 -0.986035 1.075782 19 6 0 -5.286591 -0.982204 0.210852 20 6 0 -4.810195 -0.423568 -2.099767 21 6 0 -3.199111 2.529295 1.301079 22 6 0 2.415476 -1.303285 2.383778 23 6 0 -5.696059 -0.785826 -1.098650 24 6 0 3.952143 -0.574313 0.499662 25 6 0 -2.796438 3.644138 -0.421200 26 6 0 5.150516 -0.725568 1.208303 27 6 0 3.987599 -0.017152 -0.784401 28 6 0 6.355364 -0.321144 0.656498 29 6 0 5.187180 0.388762 -1.347526 30 6 0 6.376735 0.239306 -0.626041 31 6 0 7.622519 0.658040 -1.202952 32 1 0 -1.531858 -1.999919 1.058765 33 1 0 -0.308572 1.079606 1.101991 34 1 0 -1.729255 0.428579 1.951038 35 1 0 -0.158156 -2.178254 -1.668048 36 1 0 -1.813864 -2.714075 -1.313534 37 1 0 -0.436598 -3.528373 -0.550729 38 1 0 -1.009698 1.180963 -1.368098 39 1 0 -2.757207 0.024861 -2.533792 40 1 0 -5.983856 -1.264481 0.989182 41 1 0 -5.164330 -0.280626 -3.113313 42 1 0 -3.607759 2.119779 2.213454 43 1 0 3.100192 -1.310179 3.218777 44 1 0 -2.864944 4.390466 -1.199347 45 1 0 5.151561 -1.173763 2.195657 46 1 0 3.060849 0.095358 -1.334346 47 1 0 7.278827 -0.442970 1.210923 48 1 0 5.206463 0.821873 -2.341134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447372 0.000000 3 F 8.752914 4.676606 0.000000 4 O 4.601469 4.266525 6.292167 0.000000 5 N 5.072933 3.500339 6.084460 2.958014 0.000000 6 N 2.560175 5.326105 8.704825 3.095077 4.807428 7 N 5.961478 4.637665 6.400937 2.826090 1.353368 8 N 7.157613 4.704163 5.976278 4.774255 2.188293 9 N 9.348755 12.810169 15.745647 9.483474 11.049733 10 C 3.851432 2.892445 5.669383 1.406346 2.467422 11 C 2.834927 3.111476 6.371591 2.391988 3.829812 12 C 3.662664 2.938348 6.369690 2.406744 1.449420 13 C 5.013814 2.370152 4.133453 2.419434 2.855185 14 C 3.921301 4.123645 6.400153 2.821502 5.019276 15 C 1.745437 4.152804 7.837671 3.015293 4.310432 16 C 5.233224 1.352592 3.588131 3.734142 3.366590 17 C 6.249746 3.613817 3.610371 2.745666 3.616594 18 C 2.534641 6.245934 9.961491 4.363306 5.651985 19 C 6.540957 2.333365 2.343624 4.864350 4.393291 20 C 7.397919 4.108290 2.353728 4.133499 4.589615 21 C 5.940811 3.567553 5.813945 4.190063 1.340725 22 C 1.715843 6.005132 10.144833 5.112140 5.864752 23 C 7.495850 3.587787 1.340770 4.989367 4.890959 24 C 3.982047 7.620052 11.114102 5.148049 6.601042 25 C 7.097690 5.180785 6.301315 4.034418 2.089027 26 C 4.706731 8.722488 12.421249 6.529843 7.783132 27 C 4.968605 8.017554 11.037015 4.833283 6.602236 28 C 6.080650 9.989982 13.519595 7.444760 8.787732 29 C 6.287022 9.378245 12.253655 6.004581 7.756992 30 C 6.760101 10.285253 13.444517 7.220224 8.776935 31 C 8.191291 11.677869 14.705007 8.448315 10.014622 32 H 2.775951 2.365842 6.077542 3.304105 4.076250 33 H 3.336582 3.903145 7.419769 2.567133 2.075236 34 H 3.342433 2.315192 6.388848 3.352287 2.059571 35 H 4.387215 4.972989 6.948342 2.531339 5.200817 36 H 4.788408 3.935683 5.469959 3.112592 5.151772 37 H 3.828380 4.638772 7.093514 3.848320 5.928573 38 H 5.213398 4.583474 6.352632 0.972432 2.489915 39 H 6.456315 4.491545 4.493566 2.327629 3.852657 40 H 6.947554 2.570586 2.608057 5.835945 5.082141 41 H 8.350622 5.191191 2.597332 4.752522 5.396622 42 H 5.819453 3.141857 5.825509 4.845657 2.128202 43 H 2.452852 6.813778 11.103342 6.151736 6.680097 44 H 8.044402 6.183086 6.756217 4.635508 3.129853 45 H 4.440722 8.713846 12.665926 7.041106 8.076618 46 H 4.896750 7.383222 10.108236 3.878744 5.884438 47 H 6.781895 10.856899 14.516488 8.491862 9.724481 48 H 7.107940 9.841318 12.363843 6.144409 8.017776 6 7 8 9 10 6 N 0.000000 7 N 5.128713 0.000000 8 N 6.977008 2.255001 0.000000 9 N 7.611956 10.690072 12.758821 0.000000 10 C 3.201944 2.981204 4.423832 10.330133 0.000000 11 C 2.490944 4.471821 5.864128 10.044585 1.558469 12 C 3.546672 2.429840 3.603244 10.344809 1.548970 13 C 4.651220 3.361892 4.202584 11.776909 1.536030 14 C 3.033978 5.406786 6.925983 10.125904 2.553601 15 C 1.297101 4.929658 6.486082 8.868919 2.546642 16 C 5.508865 4.202316 4.384157 12.882377 2.574555 17 C 5.474580 3.648251 4.514328 12.164784 2.548102 18 C 1.379163 6.025002 7.798610 6.864964 4.409769 19 C 6.841732 5.097156 4.855294 14.181064 3.864371 20 C 6.814127 4.638067 4.972317 13.521271 3.842373 21 C 6.045267 2.199912 1.323249 12.291457 3.533670 22 C 2.313953 6.501221 7.981513 7.766922 4.790908 23 C 7.380021 5.253983 5.111566 14.447150 4.328621 24 C 2.457774 6.734839 8.664208 5.389474 5.513550 25 C 6.438902 1.321936 1.355270 11.794600 4.084978 26 C 3.735782 7.970052 9.815158 4.831762 6.816700 27 C 2.840063 6.456365 8.559840 4.832801 5.542830 28 C 4.873350 8.815362 10.740360 3.509200 7.909168 29 C 4.222722 7.468813 9.602117 3.510190 6.836586 30 C 5.068964 8.592913 10.644197 2.595226 7.918808 31 C 6.470223 9.723139 11.790071 1.159907 9.240073 32 H 3.327755 4.961737 5.978111 10.939362 2.141034 33 H 2.958198 2.719641 4.199303 9.357865 2.164167 34 H 3.984416 3.304807 3.917191 10.987523 2.197617 35 H 2.806600 5.333238 7.109662 9.343536 2.828949 36 H 4.067811 5.511725 6.830755 11.088640 2.770953 37 H 3.275243 6.411640 7.883571 10.194067 3.500336 38 H 3.767263 1.994509 4.084728 9.645484 1.934829 39 H 5.244855 3.546554 4.833791 11.460666 2.712243 40 H 7.577530 5.918557 5.380266 15.024095 4.726073 41 H 7.553660 5.223377 5.576486 13.927834 4.711126 42 H 6.370220 3.227700 2.152411 12.887137 3.924293 43 H 3.356419 7.349173 8.728526 7.731815 5.807133 44 H 7.161098 2.101089 2.150114 11.993970 4.924073 45 H 4.090987 8.427679 10.125953 5.633784 7.124778 46 H 2.470220 5.641492 7.811715 5.650898 4.739207 47 H 5.836334 9.796540 11.661954 3.491274 8.897522 48 H 4.855118 7.552740 9.740636 3.492705 7.149106 11 12 13 14 15 11 C 0.000000 12 C 2.549975 0.000000 13 C 2.526490 2.528516 0.000000 14 C 1.532129 3.910427 3.076900 0.000000 15 C 1.507426 2.898729 3.870185 2.494987 0.000000 16 C 3.168617 3.087734 1.393788 3.843123 4.491988 17 C 3.564794 3.640124 1.394835 3.625661 4.911098 18 C 3.672510 4.406891 5.888851 4.292921 2.217588 19 C 4.448680 4.387796 2.448883 4.865619 5.831371 20 C 4.742521 4.799678 2.438428 4.687686 6.166912 21 C 4.829162 2.528576 3.455824 6.032771 5.411945 22 C 3.915522 4.547868 6.180632 4.770626 2.436395 23 C 5.075018 5.074548 2.792692 5.195452 6.528457 24 C 4.940205 5.517246 7.019144 5.351680 3.585570 25 C 5.612393 3.474722 4.082255 6.531073 6.171318 26 C 6.159802 6.697039 8.324804 6.588088 4.722601 27 C 5.223593 5.702322 7.005716 5.439355 4.124988 28 C 7.353189 7.809663 9.421923 7.673071 5.972283 29 C 6.584895 6.972060 8.273826 6.707110 5.509732 30 C 7.536845 7.930326 9.400729 7.725816 6.302164 31 C 8.917533 9.253624 10.702281 9.039770 7.719350 32 H 1.093467 2.822023 2.633788 2.149962 2.110417 33 H 2.842448 1.091674 3.462277 4.182316 2.623328 34 H 2.745621 1.089025 2.864107 4.224503 3.068231 35 H 2.166967 4.188965 3.543390 1.090504 2.754191 36 H 2.171128 4.245865 2.706140 1.092574 3.447284 37 H 2.163813 4.705957 4.019084 1.092491 2.726410 38 H 3.224088 2.423425 2.714954 3.778754 3.754294 39 H 3.750607 3.881771 2.129998 3.627216 4.936247 40 H 5.162477 5.067564 3.424271 5.647845 6.474529 41 H 5.622981 5.708193 3.422477 5.388801 7.022379 42 H 4.986653 2.864436 3.751672 6.271733 5.565958 43 H 4.950512 5.418630 7.180134 5.814020 3.496089 44 H 6.467834 4.457820 4.880331 7.254540 7.021395 45 H 6.338986 6.915945 8.606216 6.862036 4.846493 46 H 4.579254 5.054633 6.143867 4.723315 3.723801 47 H 8.289080 8.735916 10.413595 8.629525 6.866354 48 H 7.051641 7.371230 8.509253 7.061042 6.142734 16 17 18 19 20 16 C 0.000000 17 C 2.369874 0.000000 18 C 6.629245 6.795466 0.000000 19 C 1.383824 2.782929 7.990959 0.000000 20 C 2.755983 1.390652 8.134233 2.424456 0.000000 21 C 3.507473 4.150278 6.834271 4.228096 4.783382 22 C 6.653996 7.279218 1.367493 8.009154 8.549058 23 C 2.365002 2.384212 8.634167 1.386010 1.384999 24 C 7.898598 7.768137 1.475716 9.252243 9.141024 25 C 4.679789 4.176819 7.309174 5.291823 4.839321 26 C 9.122434 9.132731 2.510166 10.487802 10.500014 27 C 8.070505 7.526553 2.483625 9.377231 8.904860 28 C 10.311087 10.120959 3.780564 11.669221 11.501182 29 C 9.388900 8.691775 3.763266 10.677451 10.058491 30 C 10.431971 9.925609 4.269774 11.756941 11.303039 31 C 11.779494 11.144855 5.705069 13.089475 12.511855 32 H 2.752685 3.847503 4.310255 3.981547 4.817540 33 H 4.137880 4.472856 3.614509 5.461306 5.724980 34 H 2.924119 4.162172 4.691495 4.203951 5.160171 35 H 4.569111 3.833343 4.108218 5.591212 4.990669 36 H 3.382882 3.002367 5.356056 4.169288 3.852607 37 H 4.562585 4.628467 4.322264 5.530409 5.582803 38 H 3.997657 2.875642 4.910823 5.046206 4.189706 39 H 3.350407 1.082991 6.585524 3.865881 2.145746 40 H 2.151638 3.865305 8.646195 1.082430 3.409724 41 H 3.839016 2.163343 8.900893 3.399593 1.083107 42 H 3.408205 4.635898 7.084691 4.056007 5.149596 43 H 7.571051 8.316317 2.212135 8.915902 9.573255 44 H 5.564322 4.716000 8.036136 6.059590 5.269695 45 H 9.261029 9.534235 2.740456 10.626908 10.874283 46 H 7.292747 6.555175 2.672243 8.557368 7.925181 47 H 11.250918 11.156243 4.655168 12.616681 12.534173 48 H 9.713838 8.762208 4.630492 10.948585 10.096673 21 22 23 24 25 21 C 0.000000 22 C 6.883640 0.000000 23 C 4.794108 8.842628 0.000000 24 C 7.836778 2.538235 9.781981 0.000000 25 C 2.090757 7.714204 5.337726 8.011658 0.000000 26 C 8.962088 3.032481 11.089358 1.400410 9.214320 27 C 7.904582 3.763385 9.719199 1.400180 7.717520 28 C 9.991420 4.412574 12.187422 2.421603 10.031967 29 C 9.051346 4.946513 10.949268 2.421762 8.671431 30 C 10.032680 5.208663 12.125453 2.794249 9.786826 31 C 11.264077 6.620024 13.397020 4.229568 10.866581 32 H 4.832414 4.221659 4.844484 5.693788 5.970329 33 H 3.239822 3.839478 6.111274 4.609984 3.884123 34 H 2.644982 4.512805 5.148875 5.948997 4.135965 35 H 6.342250 4.879184 5.738592 4.915908 6.512711 36 H 6.020634 5.792043 4.340018 6.411950 6.495274 37 H 6.910572 4.657969 5.956821 5.393592 7.551856 38 H 3.706216 5.655075 5.089483 5.584746 3.186893 39 H 4.601489 7.259691 3.369524 7.387573 4.190912 40 H 4.716441 8.514410 2.161245 9.971963 6.020244 41 H 5.589687 9.418986 2.144022 9.810705 5.315840 42 H 1.080335 6.930061 4.875815 8.206542 3.150128 43 H 7.622358 1.079864 9.812704 2.942941 8.518505 44 H 3.134925 8.552217 5.900793 8.602810 1.080376 45 H 9.178597 2.745601 11.343448 2.162023 9.655610 46 H 7.215027 4.024569 8.804288 2.146264 6.909088 47 H 10.891725 5.076210 13.183298 3.404404 10.994510 48 H 9.318512 5.884784 11.090241 3.404816 8.700445 26 27 28 29 30 26 C 0.000000 27 C 2.413524 0.000000 28 C 1.385534 2.788353 0.000000 29 C 2.788429 1.385954 2.425847 0.000000 30 C 2.408197 2.408075 1.399809 1.399258 0.000000 31 C 3.720123 3.720714 2.453984 2.454443 1.435319 32 H 6.804444 6.147603 8.073932 7.526054 8.390384 33 H 5.750792 4.818552 6.824120 6.056459 6.955971 34 H 7.015337 6.353245 8.221859 7.662844 8.507892 35 H 6.210128 4.757990 7.160887 5.938427 7.045224 36 H 7.669186 6.419529 8.737473 7.657896 8.733901 37 H 6.493516 5.653033 7.607526 6.899688 7.786051 38 H 6.944130 5.171959 7.784565 6.247343 7.483099 39 H 8.780576 6.968109 9.661088 8.040705 9.333510 40 H 11.149560 10.204476 12.379697 11.531932 12.556056 41 H 11.192426 9.447277 12.120910 10.522349 11.817489 42 H 9.263569 8.440561 10.375260 9.645099 10.549362 43 H 2.930461 4.299400 4.259061 5.300286 5.283868 44 H 9.809087 8.158224 10.519387 8.992902 10.147386 45 H 1.084319 3.401956 2.131926 3.872583 3.385232 46 H 3.392004 1.083495 3.871790 2.146518 3.393747 47 H 2.146992 3.872315 1.083980 3.407701 2.157245 48 H 3.872493 2.147791 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797077 0.000000 33 H 8.269987 3.313875 0.000000 34 H 9.871979 2.594748 1.778498 0.000000 35 H 8.294563 3.058491 4.278948 4.728817 0.000000 36 H 10.021413 2.493461 4.742645 4.532203 1.775994 37 H 9.104988 2.475124 4.897075 4.856673 1.774472 38 H 8.649618 4.034888 2.569667 3.478578 3.478424 39 H 10.483833 4.302055 4.508571 4.618806 3.515437 40 H 13.915278 4.512870 6.141361 4.679022 6.467970 41 H 12.962796 5.792845 6.572473 6.160387 5.545410 42 H 11.829102 4.755479 3.633447 2.541220 6.740839 43 H 6.623972 5.157255 4.670282 5.287154 5.937292 44 H 11.131841 6.907474 4.774200 5.187607 7.120005 45 H 4.583849 6.829579 6.007232 7.069156 6.643064 46 H 4.598119 5.586602 4.272878 5.818065 3.955080 47 H 2.675283 8.948487 7.739427 9.080358 8.161397 48 H 2.675748 8.057715 6.506700 8.165880 6.183279 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977560 4.813978 0.000000 39 H 3.143358 4.684361 2.397750 0.000000 40 H 4.979222 6.186163 6.023223 4.948232 0.000000 41 H 4.515142 6.282209 4.737403 2.494676 4.297680 42 H 6.246907 7.042627 4.523141 5.258180 4.312527 43 H 6.830865 5.624806 6.643523 8.317662 9.353775 44 H 7.182779 8.308164 3.710973 4.566274 6.818775 45 H 7.950102 6.656901 7.497079 9.292631 11.200952 46 H 5.626382 5.096824 4.212960 5.940827 9.436876 47 H 9.706072 8.494169 8.831090 10.722114 13.289951 48 H 7.927413 7.346721 6.302095 8.005772 11.860316 41 42 43 44 45 41 H 0.000000 42 H 6.046429 0.000000 43 H 10.462202 7.600783 0.000000 44 H 5.547030 4.165933 9.359488 0.000000 45 H 11.636170 9.358067 2.296410 10.332040 0.000000 46 H 8.423756 7.820198 4.765292 7.319918 4.294492 47 H 13.174123 11.229003 4.716409 11.492066 2.455406 48 H 10.457777 10.005965 6.316219 8.898659 4.956616 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627601 0.0596966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2733113524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2311833179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000002 0.000015 0.000003 Rot= 1.000000 -0.000003 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2061 123. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 0.000000167 -0.000002988 -0.000002893 2 9 0.000000402 -0.000002105 -0.000000593 3 9 -0.000001269 0.000001798 0.000000095 4 8 -0.000001127 0.000002571 -0.000000273 5 7 -0.000001330 0.000000330 0.000003577 6 7 -0.000000852 -0.000000488 -0.000000452 7 7 0.000001174 0.000000714 0.000001975 8 7 0.000000764 -0.000001467 0.000004814 9 7 -0.000001369 0.000001282 0.000000181 10 6 0.000000121 -0.000000274 0.000001136 11 6 0.000000676 -0.000000107 -0.000001723 12 6 0.000000228 -0.000001394 0.000000186 13 6 -0.000000057 0.000000697 -0.000000067 14 6 -0.000000393 0.000000936 -0.000002849 15 6 0.000000755 -0.000001379 -0.000001362 16 6 0.000001144 -0.000000751 0.000000688 17 6 -0.000000516 0.000002440 0.000000042 18 6 0.000000200 -0.000000969 -0.000001436 19 6 -0.000001674 -0.000000120 -0.000001399 20 6 -0.000000801 0.000002439 0.000000562 21 6 0.000000280 -0.000002087 0.000004399 22 6 0.000000930 -0.000002935 -0.000001679 23 6 0.000001658 0.000001312 0.000001204 24 6 0.000000599 -0.000001364 -0.000001349 25 6 0.000000059 -0.000000125 0.000005785 26 6 0.000000114 -0.000001164 -0.000002297 27 6 -0.000000638 0.000000950 -0.000000579 28 6 -0.000000831 -0.000001513 -0.000001133 29 6 -0.000000202 0.000001534 -0.000000222 30 6 -0.000000396 0.000000436 -0.000000620 31 6 0.000002313 0.000002325 -0.000001808 32 1 0.000000190 -0.000001706 -0.000001784 33 1 0.000000086 -0.000000937 0.000001298 34 1 0.000000242 -0.000002244 0.000001010 35 1 -0.000000552 0.000001931 -0.000002086 36 1 -0.000000647 0.000001518 -0.000002950 37 1 -0.000000172 0.000000554 -0.000004079 38 1 0.000000534 0.000001829 0.000001881 39 1 -0.000000425 0.000003117 0.000000826 40 1 0.000000519 -0.000001138 -0.000000140 41 1 -0.000000614 0.000003842 0.000000949 42 1 0.000000016 -0.000002419 0.000003627 43 1 0.000000751 -0.000004089 -0.000002090 44 1 -0.000000166 0.000001368 0.000005809 45 1 0.000000304 -0.000002731 -0.000001965 46 1 -0.000000216 0.000001477 -0.000000391 47 1 0.000000375 -0.000001558 -0.000001724 48 1 -0.000000353 0.000002653 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005809 RMS 0.000001727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001702 RMS 0.000000441 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 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 DE= 2.10D-10 DEPred=-1.29D-10 R=-1.63D+00 Trust test=-1.63D+00 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00296 0.00447 0.00478 0.00556 Eigenvalues --- 0.00760 0.01034 0.01159 0.01519 0.01578 Eigenvalues --- 0.01843 0.01969 0.02028 0.02095 0.02102 Eigenvalues --- 0.02152 0.02173 0.02194 0.02202 0.02207 Eigenvalues --- 0.02211 0.02219 0.02251 0.02260 0.02277 Eigenvalues --- 0.02280 0.02285 0.02293 0.02345 0.02485 Eigenvalues --- 0.02571 0.02763 0.03552 0.04104 0.04224 Eigenvalues --- 0.04992 0.05269 0.05361 0.05500 0.05618 Eigenvalues --- 0.05705 0.05984 0.06548 0.06660 0.07064 Eigenvalues --- 0.07759 0.08690 0.08833 0.09344 0.12452 Eigenvalues --- 0.14347 0.15250 0.15392 0.15794 0.15984 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16016 Eigenvalues --- 0.16039 0.16120 0.16172 0.16404 0.16989 Eigenvalues --- 0.17976 0.19615 0.21929 0.21960 0.22425 Eigenvalues --- 0.22767 0.22923 0.23273 0.23982 0.24298 Eigenvalues --- 0.24584 0.24843 0.24981 0.25112 0.25706 Eigenvalues --- 0.25714 0.25947 0.26741 0.27164 0.27517 Eigenvalues --- 0.28908 0.29447 0.29961 0.31464 0.32377 Eigenvalues --- 0.32854 0.33356 0.33911 0.34516 0.34542 Eigenvalues --- 0.34652 0.34693 0.34776 0.35080 0.35421 Eigenvalues --- 0.35488 0.35517 0.35589 0.35649 0.35726 Eigenvalues --- 0.35786 0.36018 0.36090 0.36309 0.36432 Eigenvalues --- 0.37459 0.40749 0.42170 0.42516 0.42887 Eigenvalues --- 0.43601 0.44098 0.45610 0.45938 0.46474 Eigenvalues --- 0.46787 0.47412 0.47605 0.47766 0.48033 Eigenvalues --- 0.48593 0.49430 0.49508 0.51199 0.52369 Eigenvalues --- 0.52533 0.53576 0.54959 0.56864 0.61909 Eigenvalues --- 0.64506 0.65942 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.50667803D-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=T Rises=F RFO-DIIS coefs: 0.24187 0.75813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55749 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 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3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 0.00000 0.00000 0.00000 0.00001 3.13358 D120 -0.00512 0.00000 0.00001 -0.00000 0.00000 -0.00511 D121 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-2.483988D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705610 2.595678 2 9 0 -3.549876 -0.990080 1.769175 3 9 0 -6.992506 -0.954740 -1.395901 4 8 0 -0.814885 0.233576 -1.268213 5 7 0 -2.115184 2.018400 0.699895 6 7 0 1.554668 -1.054376 0.250367 7 7 0 -1.846332 2.725109 -0.422553 8 7 0 -3.654753 3.571710 0.625259 9 7 0 8.629433 0.996715 -1.668673 10 6 0 -1.513358 -0.223592 -0.136425 11 6 0 -0.879292 -1.582896 0.286750 12 6 0 -1.363329 0.816511 1.001548 13 6 0 -2.998596 -0.432829 -0.467605 14 6 0 -0.818276 -2.562440 -0.889766 15 6 0 0.488371 -1.411271 0.896978 16 6 0 -3.943187 -0.800799 0.488947 17 6 0 -3.470792 -0.251740 -1.767529 18 6 0 2.657444 -0.986001 1.075777 19 6 0 -5.286576 -0.982274 0.210840 20 6 0 -4.810209 -0.423504 -2.099752 21 6 0 -3.199231 2.529239 1.301084 22 6 0 2.415495 -1.303256 2.383771 23 6 0 -5.696057 -0.785835 -1.098647 24 6 0 3.952178 -0.574313 0.499655 25 6 0 -2.796552 3.644128 -0.421164 26 6 0 5.150532 -0.725475 1.208349 27 6 0 3.987667 -0.017280 -0.784463 28 6 0 6.355392 -0.321095 0.656540 29 6 0 5.187262 0.388591 -1.347592 30 6 0 6.376798 0.239223 -0.626056 31 6 0 7.622596 0.657912 -1.202974 32 1 0 -1.531828 -1.999892 1.058748 33 1 0 -0.308622 1.079666 1.102026 34 1 0 -1.729291 0.428580 1.951051 35 1 0 -0.158136 -2.178177 -1.668069 36 1 0 -1.813839 -2.714018 -1.313556 37 1 0 -0.436562 -3.528312 -0.550767 38 1 0 -1.009700 1.181049 -1.368046 39 1 0 -2.757234 0.024995 -2.533768 40 1 0 -5.983827 -1.264606 0.989162 41 1 0 -5.164357 -0.280513 -3.113286 42 1 0 -3.607894 2.119690 2.213437 43 1 0 3.100210 -1.310175 3.218771 44 1 0 -2.865068 4.390465 -1.199303 45 1 0 5.151553 -1.173559 2.195753 46 1 0 3.060935 0.095163 -1.334449 47 1 0 7.278838 -0.442850 1.211009 48 1 0 5.206570 0.821600 -2.341244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447338 0.000000 3 F 8.752914 4.676607 0.000000 4 O 4.601472 4.266525 6.292169 0.000000 5 N 5.072941 3.500378 6.084422 2.958010 0.000000 6 N 2.560173 5.326094 8.704844 3.095108 4.807478 7 N 5.961477 4.637710 6.400922 2.826085 1.353369 8 N 7.157626 4.704197 5.976155 4.774225 2.188291 9 N 9.348762 12.810219 15.745715 9.483559 11.049921 10 C 3.851430 2.892442 5.669384 1.406347 2.467418 11 C 2.834924 3.111436 6.371599 2.391993 3.829811 12 C 3.662670 2.938368 6.369672 2.406745 1.449420 13 C 5.013811 2.370152 4.133454 2.419434 2.855170 14 C 3.921303 4.123581 6.400155 2.821514 5.019271 15 C 1.745436 4.152778 7.837680 3.015304 4.310451 16 C 5.233207 1.352592 3.588132 3.734142 3.366597 17 C 6.249756 3.613817 3.610372 2.745667 3.616543 18 C 2.534641 6.245930 9.961511 4.363340 5.652052 19 C 6.540944 2.333366 2.343624 4.864351 4.393284 20 C 7.397927 4.108289 2.353728 4.133500 4.589561 21 C 5.940826 3.567585 5.813843 4.190043 1.340725 22 C 1.715843 6.005119 10.144844 5.112162 5.864801 23 C 7.495847 3.587786 1.340772 4.989367 4.890924 24 C 3.982049 7.620063 11.114134 5.148101 6.601147 25 C 7.097694 5.180826 6.301248 4.034396 2.089025 26 C 4.706725 8.722479 12.421274 6.529881 7.783187 27 C 4.968615 8.017603 11.037069 4.833369 6.602432 28 C 6.080646 9.989986 13.519630 7.444811 8.787819 29 C 6.287032 9.378302 12.253718 6.004673 7.757203 30 C 6.760107 10.285290 13.444572 7.220299 8.777094 31 C 8.191299 11.677914 14.705069 8.448397 10.014799 32 H 2.775943 2.365786 6.077552 3.304109 4.076242 33 H 3.336596 3.903160 7.419754 2.567139 2.075234 34 H 3.342439 2.315211 6.388825 3.352287 2.059571 35 H 4.387219 4.972939 6.948344 2.531355 5.200822 36 H 4.788407 3.935609 5.469957 3.112599 5.151754 37 H 3.828386 4.638694 7.093513 3.848333 5.928570 38 H 5.213378 4.583497 6.352663 0.972431 2.489906 39 H 6.456333 4.491544 4.493568 2.327628 3.852592 40 H 6.947531 2.570584 2.608060 5.835945 5.082145 41 H 8.350637 5.191191 2.597330 4.752524 5.396555 42 H 5.819479 3.141879 5.825379 4.845639 2.128204 43 H 2.452850 6.813768 11.103352 6.151761 6.680156 44 H 8.044404 6.183128 6.756154 4.635485 3.129851 45 H 4.440709 8.713811 12.665940 7.041128 8.076612 46 H 4.896769 7.383295 10.108300 3.878857 5.884692 47 H 6.781885 10.856890 14.516517 8.491905 9.724538 48 H 7.107953 9.841395 12.363919 6.144517 8.018038 6 7 8 9 10 6 N 0.000000 7 N 5.128755 0.000000 8 N 6.977055 2.255002 0.000000 9 N 7.611964 10.690267 12.759074 0.000000 10 C 3.201967 2.981204 4.423805 10.330205 0.000000 11 C 2.490947 4.471821 5.864106 10.044596 1.558469 12 C 3.546716 2.429836 3.603241 10.344943 1.548969 13 C 4.651238 3.361891 4.202526 11.776979 1.536031 14 C 3.033978 5.406788 6.925944 10.125882 2.553600 15 C 1.297101 4.929670 6.486094 8.868926 2.546650 16 C 5.508869 4.202340 4.384132 12.882436 2.574554 17 C 5.474612 3.648213 4.514205 12.164861 2.548105 18 C 1.379164 6.025059 7.798688 6.864970 4.409795 19 C 6.841739 5.097171 4.855240 14.181124 3.864372 20 C 6.814156 4.638030 4.972172 13.521347 3.842375 21 C 6.045317 2.199915 1.323249 12.291679 3.533649 22 C 2.313953 6.501257 7.981577 7.766930 4.790924 23 C 7.380038 5.253971 5.111455 14.447217 4.328621 24 C 2.457776 6.734937 8.664334 5.389479 5.513592 25 C 6.438945 1.321936 1.355270 11.794838 4.084962 26 C 3.735792 7.970099 9.815235 4.831764 6.816725 27 C 2.840058 6.456565 8.560068 4.832805 5.542906 28 C 4.873359 8.815445 10.740480 3.509203 7.909205 29 C 4.222720 7.469033 9.602376 3.510192 6.836666 30 C 5.068970 8.593074 10.644402 2.595228 7.918870 31 C 6.470230 9.723321 11.790304 1.159907 9.240143 32 H 3.327753 4.961733 5.978082 10.939365 2.141033 33 H 2.958262 2.719628 4.199307 9.358017 2.164170 34 H 3.984454 3.304806 3.917192 10.987645 2.197615 35 H 2.806604 5.333248 7.109634 9.343517 2.828951 36 H 4.067813 5.511718 6.830691 11.088624 2.770947 37 H 3.275236 6.411643 7.883534 10.194010 3.500335 38 H 3.767276 1.994500 4.084707 9.645582 1.934832 39 H 5.244897 3.546489 4.833651 11.460751 2.712245 40 H 7.577527 5.918583 5.380238 15.024148 4.726071 41 H 7.553696 5.223322 5.576311 13.927917 4.711129 42 H 6.370274 3.227705 2.152410 12.887359 3.924271 43 H 3.356420 7.349220 8.728610 7.731828 5.807152 44 H 7.161138 2.101088 2.150114 11.994223 4.924058 45 H 4.091004 8.427665 10.125960 5.633785 7.124783 46 H 2.470207 5.641758 7.811997 5.650900 4.739306 47 H 5.836345 9.796592 11.662042 3.491278 8.897548 48 H 4.855113 7.553022 9.740960 3.492708 7.149202 11 12 13 14 15 11 C 0.000000 12 C 2.549976 0.000000 13 C 2.526491 2.528509 0.000000 14 C 1.532129 3.910429 3.076891 0.000000 15 C 1.507427 2.898748 3.870191 2.494989 0.000000 16 C 3.168598 3.087737 1.393788 3.843084 4.491979 17 C 3.564816 3.640103 1.394835 3.625692 4.911118 18 C 3.672513 4.406946 5.888873 4.292919 2.217590 19 C 4.448670 4.387792 2.448884 4.865590 5.831367 20 C 4.742541 4.799654 2.438428 4.687712 6.166930 21 C 4.829145 2.528576 3.455772 6.032740 5.411962 22 C 3.915522 4.547907 6.180645 4.770625 2.436396 23 C 5.075023 5.074531 2.792691 5.195450 6.528464 24 C 4.940210 5.517328 7.019179 5.351671 3.585572 25 C 5.612380 3.474717 4.082224 6.531052 6.171327 26 C 6.159812 6.697079 8.324827 6.588110 4.722606 27 C 5.223595 5.702473 7.005781 5.439304 4.124989 28 C 7.353199 7.809726 9.421957 7.673083 5.972288 29 C 6.584900 6.972217 8.273897 6.707062 5.509735 30 C 7.536855 7.930443 9.400787 7.725798 6.302170 31 C 8.917544 9.253752 10.702346 9.039751 7.719358 32 H 1.093467 2.822018 2.633789 2.149959 2.110414 33 H 2.842459 1.091674 3.462274 4.182334 2.623359 34 H 2.745620 1.089025 2.864098 4.224499 3.068248 35 H 2.166967 4.188974 3.543384 1.090504 2.754195 36 H 2.171128 4.245856 2.706123 1.092574 3.447286 37 H 2.163814 4.705961 4.019074 1.092491 2.726413 38 H 3.224088 2.423410 2.714977 3.778769 3.754288 39 H 3.750640 3.881742 2.129997 3.627274 4.936277 40 H 5.162458 5.067564 3.424270 5.647801 6.474516 41 H 5.623010 5.708164 3.422478 5.388845 7.022405 42 H 4.986635 2.864441 3.751611 6.271696 5.565980 43 H 4.950511 5.418676 7.180149 5.814016 3.496090 44 H 6.467820 4.457814 4.880305 7.254519 7.021402 45 H 6.339001 6.915937 8.606224 6.862090 4.846503 46 H 4.579252 5.054833 6.143949 4.723227 3.723802 47 H 8.289092 8.735955 10.413621 8.629552 6.866360 48 H 7.051642 7.371421 8.509340 7.060969 6.142735 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795499 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755982 1.390652 8.134263 2.424456 0.000000 21 C 3.507448 4.150178 6.834348 4.228045 4.783265 22 C 6.653996 7.279241 1.367493 8.009155 8.549078 23 C 2.365001 2.384212 8.634186 1.386009 1.384998 24 C 7.898621 7.768183 1.475717 9.252267 9.141066 25 C 4.679792 4.176731 7.309241 5.291810 4.839225 26 C 9.122441 9.132770 2.510166 10.487812 10.500051 27 C 8.070559 7.526620 2.483628 9.377283 8.904922 28 C 10.311107 10.121008 3.780565 11.669243 11.501229 29 C 9.388963 8.691850 3.763270 10.677512 10.058562 30 C 10.432017 9.925676 4.269778 11.756988 11.303102 31 C 11.779549 11.144929 5.705076 13.089531 12.511927 32 H 2.752662 3.847526 4.310252 3.981536 4.817562 33 H 4.137883 4.472841 3.614585 5.461304 5.724961 34 H 2.924117 4.162151 4.691545 4.203941 5.160146 35 H 4.569081 3.833372 4.108220 5.591188 4.990692 36 H 3.382831 3.002398 5.356055 4.169248 3.852634 37 H 4.562538 4.628498 4.322252 5.530371 5.582829 38 H 3.997685 2.875663 4.910838 5.046238 4.189731 39 H 3.350407 1.082991 6.585565 3.865881 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839015 2.163343 8.900930 3.399592 1.083107 42 H 3.408159 4.635792 7.084776 4.055928 5.149466 43 H 7.571053 8.316341 2.212138 8.915904 9.573275 44 H 5.564328 4.715914 8.036200 6.059582 5.269599 45 H 9.261017 9.534264 2.740457 10.626901 10.874312 46 H 7.292821 6.555254 2.672248 8.557437 7.925251 47 H 11.250927 11.156288 4.655167 12.616693 12.534216 48 H 9.713918 8.762295 4.630496 10.948663 10.096755 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.794013 8.842637 0.000000 24 C 7.836898 2.538237 9.782012 0.000000 25 C 2.090758 7.714253 5.337666 8.011773 0.000000 26 C 8.962159 3.032470 11.089380 1.400410 9.214384 27 C 7.904794 3.763398 9.719254 1.400180 7.717741 28 C 9.991529 4.412567 12.187456 2.421604 10.032074 29 C 9.051581 4.946525 10.949332 2.421763 8.671682 30 C 10.032865 5.208668 12.125507 2.794253 9.787017 31 C 11.264285 6.620032 13.397082 4.229573 10.866801 32 H 4.832389 4.221652 4.844490 5.693785 5.970312 33 H 3.239831 3.839532 6.111261 4.610089 3.884117 34 H 2.644985 4.512843 5.148854 5.949071 4.135964 35 H 6.342231 4.879188 5.738591 4.915903 6.512699 36 H 6.020581 5.792041 4.340010 6.411944 6.495237 37 H 6.910544 4.657963 5.956815 5.393565 7.551837 38 H 3.706200 5.655074 5.089513 5.584787 3.186877 39 H 4.601379 7.259722 3.369525 7.387627 4.190795 40 H 4.716410 8.514402 2.161245 9.971977 6.020250 41 H 5.589552 9.419013 2.144021 9.810754 5.315715 42 H 1.080335 6.930136 4.875695 8.206668 3.150129 43 H 7.622438 1.079864 9.812713 2.942947 8.518570 44 H 3.134926 8.552263 5.900738 8.602925 1.080376 45 H 9.178602 2.745576 11.343458 2.162023 9.655606 46 H 7.215292 4.024590 8.804355 2.146264 6.909369 47 H 10.891802 5.076197 13.183325 3.404405 10.994583 48 H 9.318802 5.884800 11.090318 3.404817 8.700765 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804444 6.147602 8.073931 7.526055 8.390386 33 H 5.750843 4.818738 6.824197 6.056645 6.956110 34 H 7.015370 6.353381 8.221914 7.662986 8.507998 35 H 6.210160 4.757933 7.160909 5.938374 7.045210 36 H 7.669209 6.419487 8.737487 7.657856 8.733890 37 H 6.493535 5.652943 7.607527 6.899598 7.786005 38 H 6.944141 5.172064 7.784598 6.247459 7.483178 39 H 8.780626 6.968181 9.661148 8.040785 9.333585 40 H 11.149558 10.204522 12.379708 11.531986 12.556094 41 H 11.192473 9.447342 12.120968 10.522423 11.817560 42 H 9.263648 8.440770 10.375375 9.645330 10.549548 43 H 2.930442 4.299423 4.259051 5.300308 5.283878 44 H 9.809152 8.158448 10.519497 8.993163 10.147586 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270135 3.313878 0.000000 34 H 9.872095 2.594739 1.778499 0.000000 35 H 8.294547 3.058488 4.278974 4.728821 0.000000 36 H 10.021399 2.493458 4.742652 4.532188 1.775994 37 H 9.104937 2.475120 4.897097 4.856669 1.774472 38 H 8.649709 4.034889 2.569639 3.478567 3.478444 39 H 10.483914 4.302087 4.508550 4.618782 3.515496 40 H 13.915326 4.512846 6.141360 4.679015 6.467934 41 H 12.962874 5.792875 6.572451 6.160358 5.545451 42 H 11.829310 4.755450 3.633466 2.541230 6.740815 43 H 6.623985 5.157246 4.670341 5.287198 5.937294 44 H 11.132073 6.907458 4.774192 5.187605 7.119992 45 H 4.583850 6.829582 6.007227 7.069140 6.643131 46 H 4.598122 5.586602 4.273122 5.818242 3.954971 47 H 2.675287 8.948486 7.739476 9.080388 8.161436 48 H 2.675749 8.057715 6.506923 8.166053 6.183195 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813991 0.000000 39 H 3.143422 4.684422 2.397757 0.000000 40 H 4.979167 6.186105 6.023254 4.948233 0.000000 41 H 4.515191 6.282258 4.737425 2.494678 4.297680 42 H 6.246843 7.042592 4.523127 5.258072 4.312466 43 H 6.830859 5.624793 6.643526 8.317693 9.353767 44 H 7.182743 8.308145 3.710959 4.566153 6.818788 45 H 7.950154 6.656971 7.497058 9.292675 11.200930 46 H 5.626309 5.096687 4.213116 5.940907 9.436941 47 H 9.706101 8.494194 8.831106 10.722172 13.289950 48 H 7.927350 7.346597 6.302248 8.005861 11.860389 41 42 43 44 45 41 H 0.000000 42 H 6.046283 0.000000 43 H 10.462228 7.600876 0.000000 44 H 5.546900 4.165934 9.359551 0.000000 45 H 11.636212 9.358083 2.296354 10.332036 0.000000 46 H 8.423825 7.820453 4.765326 7.320204 4.294493 47 H 13.174179 11.229087 4.716386 11.492143 2.455402 48 H 10.457860 10.006244 6.316247 8.898997 4.956615 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833506 0.0627591 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2704221710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282940923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000002 -0.000011 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000363 -0.000003065 -0.000002314 2 9 0.000000345 -0.000002143 -0.000000386 3 9 -0.000000430 0.000001725 0.000000277 4 8 -0.000000284 0.000001401 0.000000502 5 7 0.000000426 -0.000000430 0.000003563 6 7 0.000000091 -0.000000706 -0.000001422 7 7 -0.000000249 0.000000365 0.000003490 8 7 0.000000548 -0.000000504 0.000005193 9 7 -0.000000586 0.000001671 -0.000000208 10 6 0.000000003 -0.000000081 0.000000412 11 6 0.000000142 -0.000000261 -0.000001884 12 6 0.000000128 -0.000001314 0.000001197 13 6 -0.000000031 0.000000635 -0.000000073 14 6 -0.000000198 0.000001127 -0.000002823 15 6 0.000000227 -0.000001032 -0.000001355 16 6 0.000000168 -0.000000586 0.000000271 17 6 -0.000000304 0.000002296 0.000000460 18 6 -0.000000010 -0.000001101 -0.000001672 19 6 -0.000000252 -0.000000223 -0.000000344 20 6 -0.000000629 0.000002546 0.000000599 21 6 0.000000029 -0.000001910 0.000003154 22 6 0.000000510 -0.000003033 -0.000001777 23 6 0.000000205 0.000001480 0.000000351 24 6 0.000000327 -0.000000671 -0.000001255 25 6 -0.000000174 0.000000491 0.000005066 26 6 0.000000198 -0.000001549 -0.000001954 27 6 -0.000000154 0.000000927 -0.000000608 28 6 -0.000000165 -0.000000914 -0.000001650 29 6 -0.000000067 0.000001424 -0.000000264 30 6 -0.000000191 0.000000625 -0.000000796 31 6 0.000000142 0.000001339 -0.000000745 32 1 0.000000182 -0.000001391 -0.000001880 33 1 0.000000292 -0.000001375 0.000001387 34 1 0.000000385 -0.000002261 0.000001008 35 1 -0.000000384 0.000001959 -0.000002428 36 1 -0.000000350 0.000001559 -0.000002816 37 1 -0.000000135 0.000000643 -0.000004090 38 1 -0.000000195 0.000001715 0.000001712 39 1 -0.000000461 0.000003065 0.000000642 40 1 0.000000246 -0.000001109 -0.000000247 41 1 -0.000000556 0.000003795 0.000000810 42 1 0.000000475 -0.000002454 0.000003390 43 1 0.000000642 -0.000003915 -0.000002096 44 1 -0.000000202 0.000001515 0.000005919 45 1 0.000000376 -0.000002839 -0.000002198 46 1 -0.000000310 0.000001495 -0.000000422 47 1 0.000000278 -0.000001611 -0.000001795 48 1 -0.000000412 0.000002682 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000098 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 18 110 111 DE= -2.27D-10 DEPred=-2.48D-10 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00258 0.00313 0.00450 0.00513 Eigenvalues --- 0.00717 0.01025 0.01197 0.01500 0.01563 Eigenvalues --- 0.01836 0.01919 0.02013 0.02087 0.02104 Eigenvalues --- 0.02151 0.02170 0.02192 0.02202 0.02210 Eigenvalues --- 0.02211 0.02221 0.02250 0.02259 0.02270 Eigenvalues --- 0.02278 0.02283 0.02292 0.02368 0.02491 Eigenvalues --- 0.02562 0.02756 0.03251 0.03984 0.04228 Eigenvalues --- 0.04986 0.05236 0.05436 0.05611 0.05625 Eigenvalues --- 0.05700 0.06004 0.06579 0.06876 0.07166 Eigenvalues --- 0.07750 0.08618 0.08853 0.09342 0.12449 Eigenvalues --- 0.14621 0.15269 0.15411 0.15813 0.15983 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16015 Eigenvalues --- 0.16042 0.16120 0.16171 0.16426 0.17002 Eigenvalues --- 0.17929 0.19690 0.21439 0.21995 0.22094 Eigenvalues --- 0.22787 0.23007 0.23259 0.24050 0.24242 Eigenvalues --- 0.24507 0.24816 0.24921 0.24998 0.25320 Eigenvalues --- 0.25719 0.25967 0.26697 0.27105 0.27562 Eigenvalues --- 0.28928 0.29571 0.29930 0.31280 0.32553 Eigenvalues --- 0.32727 0.33452 0.33889 0.34516 0.34541 Eigenvalues --- 0.34657 0.34706 0.34772 0.35080 0.35438 Eigenvalues --- 0.35490 0.35511 0.35610 0.35680 0.35720 Eigenvalues --- 0.35812 0.35907 0.36075 0.36260 0.36422 Eigenvalues --- 0.36533 0.40747 0.42089 0.42536 0.42992 Eigenvalues --- 0.43533 0.43877 0.44900 0.45948 0.46711 Eigenvalues --- 0.46825 0.47008 0.47605 0.47888 0.47977 Eigenvalues --- 0.48150 0.49378 0.49669 0.50719 0.52169 Eigenvalues --- 0.52504 0.53567 0.55140 0.56592 0.61517 Eigenvalues --- 0.64447 0.65896 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.44903661D-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= 1.60696406D-03 Quartic linear search produced a step of 0.01565. Iteration 1 RMS(Cart)= 0.00004593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29839 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00001 0.00001 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92571 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 -0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14516 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89810 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 -0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 -0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 -0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13981 -0.00000 -0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 -0.00001 -0.00000 -2.84103 D6 -0.75541 0.00000 0.00000 -0.00000 -0.00000 -0.75541 D7 1.35833 0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03715 0.00000 -0.00000 0.00000 0.00000 3.03715 D9 0.01015 0.00000 -0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 -0.00000 0.00002 0.00002 -1.02874 D11 1.05700 0.00000 -0.00000 0.00002 0.00002 1.05702 D12 3.12069 0.00000 -0.00000 0.00002 0.00002 3.12071 D13 1.97175 0.00000 -0.00000 0.00002 0.00001 1.97177 D14 -2.22567 -0.00000 -0.00000 0.00001 0.00001 -2.22566 D15 -0.16198 -0.00000 -0.00000 0.00001 0.00001 -0.16197 D16 -0.01635 -0.00000 0.00000 -0.00001 -0.00001 -0.01635 D17 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00000 -0.00000 -3.02864 D19 0.11913 0.00000 0.00000 0.00001 0.00001 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00001 -0.00001 -3.13879 D22 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00197 D23 -3.12645 -0.00000 -0.00000 -0.00000 -0.00000 -3.12645 D24 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 -0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 -0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 -0.00000 0.00000 0.00000 1.25300 D32 -2.98441 0.00000 -0.00000 0.00000 0.00000 -2.98441 D33 -2.98849 0.00000 -0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 -0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 -0.00000 0.00000 0.00000 1.17815 D37 -2.93424 0.00000 -0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 0.00000 -0.00000 0.00000 0.00000 -0.88846 D39 1.23165 -0.00000 -0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 0.00000 -0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 -0.00000 -0.00000 -0.00000 -0.00000 -2.95948 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20218 0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90486 0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88695 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 0.00000 0.00000 -0.00000 -0.00000 -2.97104 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06854 -0.00000 -0.00000 -0.00001 -0.00001 -3.06856 D49 0.06727 -0.00000 -0.00000 -0.00002 -0.00002 0.06725 D50 1.15204 -0.00000 -0.00000 -0.00001 -0.00001 1.15203 D51 -1.99533 -0.00000 -0.00000 -0.00002 -0.00002 -1.99535 D52 -0.96661 -0.00000 -0.00000 -0.00002 -0.00002 -0.96662 D53 2.16921 -0.00000 -0.00000 -0.00002 -0.00002 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07165 -0.00000 -0.00000 0.00000 0.00000 -1.07165 D58 3.10936 -0.00000 -0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 -0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93040 -0.00000 -0.00000 -0.00005 -0.00005 1.93034 D64 -1.22088 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00403 0.00000 0.00000 0.00001 0.00001 0.00404 D89 -2.92715 0.00000 -0.00000 0.00003 0.00003 -2.92713 D90 0.21611 0.00000 -0.00000 0.00003 0.00002 0.21614 D91 0.22930 0.00000 -0.00000 0.00002 0.00002 0.22932 D92 -2.91062 -0.00000 -0.00000 0.00002 0.00002 -2.91060 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 -0.00000 0.00000 0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12328 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000046 0.000004 NO Predicted change in Energy=-3.826538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705516 2.595684 2 9 0 -3.549864 -0.990141 1.769164 3 9 0 -6.992506 -0.954773 -1.395898 4 8 0 -0.814897 0.233609 -1.268207 5 7 0 -2.115224 2.018402 0.699908 6 7 0 1.554683 -1.054371 0.250356 7 7 0 -1.846392 2.725111 -0.422546 8 7 0 -3.654807 3.571700 0.625286 9 7 0 8.629489 0.996595 -1.668680 10 6 0 -1.513366 -0.223578 -0.136424 11 6 0 -0.879279 -1.582878 0.286737 12 6 0 -1.363354 0.816520 1.001556 13 6 0 -2.998601 -0.432831 -0.467605 14 6 0 -0.818248 -2.562404 -0.889793 15 6 0 0.488379 -1.411239 0.896971 16 6 0 -3.943183 -0.800836 0.488942 17 6 0 -3.470804 -0.251715 -1.767523 18 6 0 2.657451 -0.985966 1.075775 19 6 0 -5.286571 -0.982323 0.210836 20 6 0 -4.810220 -0.423488 -2.099744 21 6 0 -3.199270 2.529232 1.301106 22 6 0 2.415489 -1.303172 2.383779 23 6 0 -5.696059 -0.785856 -1.098645 24 6 0 3.952194 -0.574306 0.499653 25 6 0 -2.796618 3.644122 -0.421147 26 6 0 5.150540 -0.725474 1.208357 27 6 0 3.987700 -0.017299 -0.784476 28 6 0 6.355410 -0.321125 0.656548 29 6 0 5.187305 0.388541 -1.347605 30 6 0 6.376835 0.239168 -0.626059 31 6 0 7.622644 0.657821 -1.202979 32 1 0 -1.531809 -1.999895 1.058729 33 1 0 -0.308651 1.079689 1.102038 34 1 0 -1.729314 0.428581 1.951057 35 1 0 -0.158112 -2.178121 -1.668090 36 1 0 -1.813808 -2.713989 -1.313587 37 1 0 -0.436520 -3.528276 -0.550808 38 1 0 -1.009728 1.181078 -1.368034 39 1 0 -2.757252 0.025047 -2.533758 40 1 0 -5.983815 -1.264684 0.989153 41 1 0 -5.164374 -0.280476 -3.113274 42 1 0 -3.607919 2.119685 2.213466 43 1 0 3.100196 -1.310061 3.218785 44 1 0 -2.865149 4.390458 -1.199286 45 1 0 5.151548 -1.173542 2.195769 46 1 0 3.060973 0.095146 -1.334471 47 1 0 7.278851 -0.442884 1.211025 48 1 0 5.206627 0.821529 -2.341266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601446 4.266525 6.292170 0.000000 5 N 5.072888 3.500405 6.084411 2.958009 0.000000 6 N 2.560173 5.326097 8.704857 3.095131 4.807520 7 N 5.961430 4.637727 6.400895 2.826076 1.353370 8 N 7.157571 4.704239 5.976151 4.774229 2.188291 9 N 9.348761 12.810251 15.745761 9.483615 11.050029 10 C 3.851401 2.892440 5.669383 1.406347 2.467420 11 C 2.834923 3.111423 6.371603 2.391990 3.829816 12 C 3.662620 2.938380 6.369664 2.406744 1.449421 13 C 5.013787 2.370153 4.133453 2.419435 2.855168 14 C 3.921330 4.123566 6.400163 2.821506 5.019271 15 C 1.745435 4.152765 7.837682 3.015303 4.310455 16 C 5.233177 1.352591 3.588132 3.734143 3.366608 17 C 6.249742 3.613818 3.610372 2.745668 3.616524 18 C 2.534640 6.245924 9.961517 4.363350 5.652073 19 C 6.540919 2.333366 2.343623 4.864352 4.393289 20 C 7.397914 4.108290 2.353728 4.133502 4.589541 21 C 5.940771 3.567629 5.813842 4.190047 1.340725 22 C 1.715843 6.005096 10.144837 5.112152 5.864780 23 C 7.495828 3.587787 1.340772 4.989368 4.890914 24 C 3.982048 7.620070 11.114151 5.148128 6.601197 25 C 7.097644 5.180853 6.301226 4.034394 2.089026 26 C 4.706721 8.722477 12.421285 6.529905 7.783233 27 C 4.968617 8.017629 11.037102 4.833414 6.602511 28 C 6.080642 9.989993 13.519649 7.444845 8.787884 29 C 6.287033 9.378334 12.253760 6.004727 7.757299 30 C 6.760105 10.285312 13.444606 7.220346 8.777182 31 C 8.191297 11.677943 14.705111 8.448450 10.014900 32 H 2.775944 2.365770 6.077556 3.304109 4.076253 33 H 3.336539 3.903168 7.419747 2.567138 2.075234 34 H 3.342391 2.315223 6.388816 3.352288 2.059571 35 H 4.387242 4.972926 6.948353 2.531346 5.200818 36 H 4.788429 3.935594 5.469967 3.112590 5.151751 37 H 3.828435 4.638676 7.093522 3.848325 5.928573 38 H 5.213345 4.583503 6.352659 0.972432 2.489903 39 H 6.456324 4.491546 4.493567 2.327630 3.852565 40 H 6.947503 2.570585 2.608059 5.835946 5.082157 41 H 8.350628 5.191191 2.597330 4.752526 5.396528 42 H 5.819425 3.141941 5.825396 4.845648 2.128205 43 H 2.452851 6.813740 11.103341 6.151746 6.680121 44 H 8.044355 6.183152 6.756125 4.635480 3.129851 45 H 4.440703 8.713794 12.665938 7.041141 8.076638 46 H 4.896772 7.383331 10.108341 3.878909 5.884779 47 H 6.781881 10.856891 14.516533 8.491937 9.724598 48 H 7.107955 9.841439 12.363973 6.144580 8.018151 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611967 10.690402 12.759207 0.000000 10 C 3.201990 2.981198 4.423812 10.330253 0.000000 11 C 2.490947 4.471818 5.864115 10.044601 1.558469 12 C 3.546755 2.429837 3.603242 10.345023 1.548969 13 C 4.651256 3.361876 4.202533 11.777025 1.536031 14 C 3.033959 5.406775 6.925949 10.125851 2.553597 15 C 1.297101 4.929672 6.486099 8.868929 2.546650 16 C 5.508878 4.202339 4.384156 12.882476 2.574553 17 C 5.474634 3.648174 4.514189 12.164914 2.548105 18 C 1.379164 6.025085 7.798709 6.864970 4.409804 19 C 6.841748 5.097163 4.855260 14.181164 3.864370 20 C 6.814175 4.637990 4.972153 13.521399 3.842375 21 C 6.045358 2.199915 1.323248 12.291792 3.533657 22 C 2.313953 6.501242 7.981552 7.766926 4.790913 23 C 7.380052 5.253945 5.111452 14.447262 4.328619 24 C 2.457777 6.734998 8.664388 5.389479 5.513615 25 C 6.438989 1.321936 1.355270 11.794985 4.084962 26 C 3.735790 7.970159 9.815285 4.831764 6.816743 27 C 2.840065 6.456658 8.560155 4.832805 5.542946 28 C 4.873358 8.815528 10.740554 3.509203 7.909232 29 C 4.222726 7.469149 9.602486 3.510192 6.836713 30 C 5.068973 8.593182 10.644504 2.595228 7.918910 31 C 6.470234 9.723445 11.790425 1.159907 9.240188 32 H 3.327750 4.961736 5.978099 10.939365 2.141035 33 H 2.958308 2.719635 4.199306 9.358105 2.164169 34 H 3.984491 3.304807 3.917192 10.987718 2.197617 35 H 2.806585 5.333231 7.109634 9.343487 2.828949 36 H 4.067799 5.511699 6.830695 11.088597 2.770943 37 H 3.275204 6.411633 7.883542 10.193950 3.500334 38 H 3.767310 1.994490 4.084708 9.645668 1.934832 39 H 5.244924 3.546439 4.833623 11.460809 2.712247 40 H 7.577533 5.918583 5.380269 15.024184 4.726070 41 H 7.553718 5.223273 5.576279 13.927973 4.711129 42 H 6.370314 3.227705 2.152408 12.887457 3.924286 43 H 3.356420 7.349193 8.728568 7.731821 5.807136 44 H 7.161183 2.101088 2.150113 11.994388 4.924056 45 H 4.090998 8.427706 10.125987 5.633785 7.124790 46 H 2.470218 5.641857 7.812091 5.650900 4.739354 47 H 5.836343 9.796673 11.662112 3.491278 8.897572 48 H 4.855121 7.553157 9.741092 3.492707 7.149257 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076892 0.000000 15 C 1.507427 2.898752 3.870192 2.494992 0.000000 16 C 3.168594 3.087739 1.393789 3.843079 4.491973 17 C 3.564825 3.640092 1.394835 3.625706 4.911126 18 C 3.672512 4.406965 5.888880 4.292912 2.217589 19 C 4.448668 4.387790 2.448883 4.865589 5.831363 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829156 2.528577 3.455781 6.032749 5.411967 22 C 3.915522 4.547889 6.180636 4.770638 2.436396 23 C 5.075026 5.074523 2.792690 5.195458 6.528465 24 C 4.940211 5.517369 7.019199 5.351655 3.585573 25 C 5.612381 3.474718 4.082218 6.531045 6.171331 26 C 6.159809 6.697114 8.324842 6.588093 4.722603 27 C 5.223602 5.702538 7.005817 5.439282 4.124995 28 C 7.353197 7.809775 9.421981 7.673061 5.972286 29 C 6.584908 6.972292 8.273942 6.707036 5.509740 30 C 7.536858 7.930510 9.400823 7.725773 6.302172 31 C 8.917548 9.253827 10.702389 9.039722 7.719360 32 H 1.093468 2.822028 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182334 2.623362 34 H 2.745630 1.089025 2.864096 4.224507 3.068256 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447288 37 H 2.163814 4.705965 4.019075 1.092491 2.726417 38 H 3.224087 2.423409 2.714976 3.778762 3.754288 39 H 3.750653 3.881730 2.129997 3.627294 4.936289 40 H 5.162453 5.067566 3.424270 5.647796 6.474509 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986656 2.864444 3.751633 6.271718 5.565990 43 H 4.950511 5.418647 7.180135 5.814033 3.496090 44 H 6.467819 4.457816 4.880295 7.254507 7.021405 45 H 6.338993 6.915955 8.606227 6.862076 4.846495 46 H 4.579265 5.054906 6.143993 4.723205 3.723811 47 H 8.289088 8.735999 10.413641 8.629531 6.866356 48 H 7.051654 7.371508 8.509394 7.060941 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755984 1.390652 8.134275 2.424456 0.000000 21 C 3.507474 4.150167 6.834367 4.228065 4.783252 22 C 6.653981 7.279238 1.367494 8.009142 8.549076 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898634 7.768208 1.475717 9.252279 9.141090 25 C 4.679800 4.176698 7.309266 5.291811 4.839188 26 C 9.122447 9.132792 2.510165 10.487817 10.500071 27 C 8.070591 7.526660 2.483629 9.377314 8.904961 28 C 10.311122 10.121038 3.780564 11.669257 11.501258 29 C 9.389001 8.691899 3.763270 10.677550 10.058609 30 C 10.432047 9.925718 4.269778 11.757017 11.303144 31 C 11.779585 11.144978 5.705076 13.089567 12.511975 32 H 2.752657 3.847536 4.310249 3.981534 4.817571 33 H 4.137884 4.472832 3.614606 5.461302 5.724952 34 H 2.924117 4.162142 4.691564 4.203938 5.160135 35 H 4.569077 3.833387 4.108215 5.591188 4.990709 36 H 3.382825 3.002413 5.356050 4.169246 3.852652 37 H 4.562532 4.628512 4.322241 5.530368 5.582846 38 H 3.997688 2.875654 4.910854 5.046238 4.189723 39 H 3.350408 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409724 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408200 4.635797 7.084792 4.055965 5.149470 43 H 7.571033 8.316334 2.212137 8.915887 9.573268 44 H 5.564333 4.715875 8.036227 6.059579 5.269554 45 H 9.261010 9.534275 2.740454 10.626893 10.874320 46 H 7.292861 6.555300 2.672250 8.557476 7.925295 47 H 11.250937 11.156315 4.655166 12.616703 12.534242 48 H 9.713968 8.762353 4.630497 10.948712 10.096813 21 22 23 24 25 21 C 0.000000 22 C 6.883678 0.000000 23 C 4.794014 8.842630 0.000000 24 C 7.836946 2.538236 9.782029 0.000000 25 C 2.090757 7.714234 5.337646 8.011834 0.000000 26 C 8.962201 3.032467 11.089392 1.400410 9.214445 27 C 7.904873 3.763397 9.719288 1.400180 7.717836 28 C 9.991591 4.412564 12.187476 2.421603 10.032160 29 C 9.051678 4.946522 10.949374 2.421763 8.671803 30 C 10.032953 5.208665 12.125542 2.794253 9.787132 31 C 11.264388 6.620029 13.397123 4.229573 10.866935 32 H 4.832408 4.221652 4.844494 5.693783 5.970319 33 H 3.239828 3.839509 6.111254 4.610138 3.884121 34 H 2.644984 4.512827 5.148844 5.949109 4.135964 35 H 6.342235 4.879201 5.738599 4.915888 6.512688 36 H 6.020589 5.792052 4.340019 6.411931 6.495225 37 H 6.910556 4.657986 5.956823 5.393535 7.551833 38 H 3.706201 5.655061 5.089509 5.584828 3.186873 39 H 4.601359 7.259724 3.369524 7.387657 4.190749 40 H 4.716440 8.514386 2.161245 9.971986 6.020262 41 H 5.589530 9.419014 2.144021 9.810780 5.315665 42 H 1.080335 6.930109 4.875713 8.206708 3.150128 43 H 7.622398 1.079864 9.812701 2.942944 8.518537 44 H 3.134925 8.552246 5.900712 8.602991 1.080376 45 H 9.178623 2.745573 11.343458 2.162023 9.655645 46 H 7.215378 4.024590 8.804395 2.146265 6.909469 47 H 10.891860 5.076193 13.183341 3.404404 10.994666 48 H 9.318918 5.884798 11.090372 3.404816 8.700909 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750886 4.818812 6.824254 6.056729 6.956185 34 H 7.015401 6.353440 8.221957 7.663054 8.508058 35 H 6.210147 4.757908 7.160890 5.938346 7.045186 36 H 7.669194 6.419470 8.737468 7.657835 8.733868 37 H 6.493505 5.652901 7.607486 6.899547 7.785955 38 H 6.944180 5.172130 7.784652 6.247539 7.483250 39 H 8.780655 6.968225 9.661185 8.040838 9.333633 40 H 11.149559 10.204550 12.379717 11.532021 12.556119 41 H 11.192497 9.447382 12.121000 10.522473 11.817604 42 H 9.263681 8.440841 10.375426 9.645417 10.549624 43 H 2.930439 4.299418 4.259045 5.300301 5.283871 44 H 9.809219 8.158550 10.519593 8.993295 10.147712 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270218 3.313884 0.000000 34 H 9.872163 2.594755 1.778499 0.000000 35 H 8.294520 3.058488 4.278971 4.728826 0.000000 36 H 10.021375 2.493458 4.742650 4.532194 1.775994 37 H 9.104881 2.475119 4.897100 4.856682 1.774472 38 H 8.649790 4.034890 2.569639 3.478566 3.478434 39 H 10.483970 4.302100 4.508540 4.618773 3.515518 40 H 13.915357 4.512840 6.141361 4.679015 6.467930 41 H 12.962926 5.792887 6.572439 6.160345 5.545473 42 H 11.829399 4.755480 3.633461 2.541230 6.740830 43 H 6.623978 5.157246 4.670307 5.287172 5.937310 44 H 11.132223 6.907462 4.774198 5.187605 7.119976 45 H 4.583851 6.829567 6.007251 7.069154 6.643122 46 H 4.598123 5.586614 4.273203 5.818309 3.954941 47 H 2.675286 8.948476 7.739528 9.080426 8.161420 48 H 2.675749 8.057724 6.507017 8.166133 6.183162 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813985 0.000000 39 H 3.143442 4.684442 2.397741 0.000000 40 H 4.979162 6.186098 6.023257 4.948233 0.000000 41 H 4.515214 6.282280 4.737414 2.494678 4.297680 42 H 6.246867 7.042617 4.523133 5.258068 4.312514 43 H 6.830874 5.624826 6.643505 8.317690 9.353747 44 H 7.182726 8.308135 3.710954 4.566100 6.818795 45 H 7.950141 6.656948 7.497083 9.292694 11.200916 46 H 5.626292 5.096644 4.213191 5.940955 9.436978 47 H 9.706082 8.494154 8.831157 10.722207 13.289954 48 H 7.927327 7.346540 6.302342 8.005923 11.860437 41 42 43 44 45 41 H 0.000000 42 H 6.046279 0.000000 43 H 10.462225 7.600832 0.000000 44 H 5.546838 4.165932 9.359520 0.000000 45 H 11.636226 9.358094 2.296354 10.332082 0.000000 46 H 8.423869 7.820533 4.765322 7.320307 4.294493 47 H 13.174210 11.229133 4.716381 11.492238 2.455402 48 H 10.457920 10.006349 6.316240 8.899154 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690813772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269533353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000003 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3521 3021. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000562 -0.000003257 -0.000001894 2 9 0.000000372 -0.000002090 -0.000000394 3 9 -0.000000311 0.000001779 0.000000285 4 8 -0.000000252 0.000001603 0.000000562 5 7 -0.000000039 -0.000001040 0.000002809 6 7 0.000000040 0.000000061 -0.000001451 7 7 -0.000000077 0.000000675 0.000004066 8 7 0.000000053 -0.000000819 0.000004978 9 7 -0.000000039 0.000001868 -0.000000446 10 6 -0.000000107 0.000000302 -0.000000069 11 6 -0.000000062 -0.000000353 -0.000001371 12 6 0.000000274 -0.000001224 0.000001336 13 6 -0.000000211 0.000000454 0.000000537 14 6 -0.000000237 0.000001103 -0.000002681 15 6 -0.000000035 -0.000001234 -0.000001988 16 6 0.000000228 -0.000000378 -0.000000546 17 6 -0.000000385 0.000002093 0.000000446 18 6 0.000000643 -0.000001597 -0.000001427 19 6 0.000000034 -0.000000216 0.000000011 20 6 -0.000000178 0.000002646 0.000000441 21 6 0.000000513 -0.000001516 0.000004059 22 6 0.000000326 -0.000002833 -0.000002181 23 6 -0.000000384 0.000001289 0.000000443 24 6 -0.000000210 -0.000000682 -0.000001486 25 6 0.000000184 0.000000653 0.000004597 26 6 0.000000095 -0.000001610 -0.000001681 27 6 -0.000000084 0.000000716 -0.000000445 28 6 0.000000417 -0.000000836 -0.000001632 29 6 -0.000000320 0.000001522 -0.000000532 30 6 -0.000000077 0.000000530 -0.000000706 31 6 -0.000000558 0.000001185 -0.000000461 32 1 0.000000159 -0.000001210 -0.000002023 33 1 0.000000277 -0.000001335 0.000001504 34 1 0.000000390 -0.000002348 0.000000915 35 1 -0.000000336 0.000001961 -0.000002532 36 1 -0.000000265 0.000001573 -0.000002781 37 1 -0.000000154 0.000000615 -0.000004010 38 1 -0.000000179 0.000001559 0.000001710 39 1 -0.000000504 0.000003048 0.000000701 40 1 0.000000153 -0.000001085 -0.000000236 41 1 -0.000000614 0.000003786 0.000000738 42 1 0.000000513 -0.000002735 0.000003318 43 1 0.000000558 -0.000003937 -0.000002028 44 1 -0.000000142 0.000001455 0.000005916 45 1 0.000000440 -0.000002736 -0.000002307 46 1 -0.000000225 0.000001541 -0.000000360 47 1 0.000000180 -0.000001630 -0.000001838 48 1 -0.000000428 0.000002683 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000081 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 18 110 112 DE= 1.09D-11 DEPred=-3.83D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00255 0.00311 0.00455 0.00506 Eigenvalues --- 0.00709 0.01014 0.01184 0.01505 0.01559 Eigenvalues --- 0.01832 0.01925 0.02016 0.02086 0.02105 Eigenvalues --- 0.02151 0.02172 0.02194 0.02202 0.02210 Eigenvalues --- 0.02211 0.02221 0.02251 0.02257 0.02269 Eigenvalues --- 0.02278 0.02282 0.02292 0.02358 0.02485 Eigenvalues --- 0.02553 0.02753 0.03175 0.03985 0.04238 Eigenvalues --- 0.04977 0.05268 0.05429 0.05617 0.05642 Eigenvalues --- 0.05721 0.06023 0.06590 0.06994 0.07076 Eigenvalues --- 0.07749 0.08574 0.08843 0.09346 0.12463 Eigenvalues --- 0.14634 0.15198 0.15416 0.15833 0.15985 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16015 Eigenvalues --- 0.16040 0.16118 0.16173 0.16421 0.16976 Eigenvalues --- 0.17830 0.19699 0.21516 0.21997 0.22184 Eigenvalues --- 0.22794 0.23121 0.23263 0.24013 0.24237 Eigenvalues --- 0.24496 0.24826 0.24897 0.24997 0.25285 Eigenvalues --- 0.25724 0.25954 0.26587 0.27111 0.27574 Eigenvalues --- 0.28966 0.29642 0.29927 0.31294 0.32411 Eigenvalues --- 0.32878 0.33521 0.33883 0.34521 0.34541 Eigenvalues --- 0.34666 0.34700 0.34779 0.35120 0.35458 Eigenvalues --- 0.35490 0.35519 0.35614 0.35678 0.35701 Eigenvalues --- 0.35811 0.35892 0.36078 0.36264 0.36429 Eigenvalues --- 0.36563 0.40723 0.42047 0.42537 0.43006 Eigenvalues --- 0.43469 0.43912 0.44930 0.46022 0.46737 Eigenvalues --- 0.46927 0.46994 0.47588 0.47889 0.48053 Eigenvalues --- 0.48202 0.49380 0.49847 0.50733 0.52162 Eigenvalues --- 0.52474 0.53548 0.55112 0.56569 0.61501 Eigenvalues --- 0.64359 0.66004 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.27608542D-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= 1.77868722D-03 Quartic linear search produced a step of -0.65505. Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29839 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 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2.18385 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.705038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761011 -1.705614 2.595674 2 9 0 -3.549861 -0.990099 1.769178 3 9 0 -6.992512 -0.954747 -1.395875 4 8 0 -0.814892 0.233576 -1.268221 5 7 0 -2.115184 2.018406 0.699884 6 7 0 1.554669 -1.054364 0.250367 7 7 0 -1.846332 2.725112 -0.422566 8 7 0 -3.654770 3.571700 0.625228 9 7 0 8.629448 0.996695 -1.668661 10 6 0 -1.513360 -0.223589 -0.136428 11 6 0 -0.879290 -1.582891 0.286748 12 6 0 -1.363328 0.816518 1.001540 13 6 0 -2.998599 -0.432829 -0.467601 14 6 0 -0.818274 -2.562436 -0.889767 15 6 0 0.488373 -1.411265 0.896977 16 6 0 -3.943182 -0.800811 0.488954 17 6 0 -3.470804 -0.251730 -1.767520 18 6 0 2.657446 -0.985994 1.075777 19 6 0 -5.286572 -0.982288 0.210855 20 6 0 -4.810223 -0.423495 -2.099735 21 6 0 -3.199243 2.529235 1.301060 22 6 0 2.415497 -1.303258 2.383769 23 6 0 -5.696062 -0.785839 -1.098628 24 6 0 3.952181 -0.574306 0.499658 25 6 0 -2.796561 3.644121 -0.421189 26 6 0 5.150535 -0.725495 1.208345 27 6 0 3.987672 -0.017251 -0.784450 28 6 0 6.355398 -0.321120 0.656539 29 6 0 5.187269 0.388615 -1.347576 30 6 0 6.376807 0.239220 -0.626048 31 6 0 7.622608 0.657899 -1.202964 32 1 0 -1.531825 -1.999888 1.058747 33 1 0 -0.308621 1.079675 1.102013 34 1 0 -1.729286 0.428592 1.951047 35 1 0 -0.158136 -2.178173 -1.668072 36 1 0 -1.813837 -2.714016 -1.313556 37 1 0 -0.436556 -3.528307 -0.550768 38 1 0 -1.009702 1.181049 -1.368053 39 1 0 -2.757252 0.025015 -2.533761 40 1 0 -5.983816 -1.264630 0.989179 41 1 0 -5.164378 -0.280496 -3.113266 42 1 0 -3.607909 2.119688 2.213413 43 1 0 3.100212 -1.310182 3.218768 44 1 0 -2.865078 4.390455 -1.199331 45 1 0 5.151554 -1.173598 2.195741 46 1 0 3.060939 0.095211 -1.334431 47 1 0 7.278845 -0.442897 1.211002 48 1 0 5.206579 0.821640 -2.341221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447322 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601479 4.266524 6.292170 0.000000 5 N 5.072952 3.500399 6.084421 2.958009 0.000000 6 N 2.560173 5.326082 8.704846 3.095112 4.807474 7 N 5.961488 4.637731 6.400927 2.826085 1.353370 8 N 7.157640 4.704215 5.976127 4.774215 2.188291 9 N 9.348761 12.810217 15.745736 9.483579 11.049934 10 C 3.851433 2.892440 5.669384 1.406347 2.467419 11 C 2.834923 3.111423 6.371599 2.391992 3.829812 12 C 3.662680 2.938378 6.369670 2.406745 1.449420 13 C 5.013811 2.370152 4.133453 2.419435 2.855171 14 C 3.921299 4.123566 6.400159 2.821510 5.019271 15 C 1.745436 4.152764 7.837679 3.015307 4.310452 16 C 5.233199 1.352592 3.588132 3.734142 3.366608 17 C 6.249760 3.613817 3.610372 2.745667 3.616532 18 C 2.534641 6.245917 9.961512 4.363348 5.652054 19 C 6.540934 2.333366 2.343623 4.864352 4.393293 20 C 7.397928 4.108289 2.353728 4.133501 4.589551 21 C 5.940840 3.567601 5.813818 4.190035 1.340725 22 C 1.715843 6.005105 10.144841 5.112172 5.864810 23 C 7.495842 3.587786 1.340772 4.989368 4.890922 24 C 3.982048 7.620052 11.114139 5.148112 6.601149 25 C 7.097707 5.180847 6.301239 4.034389 2.089026 26 C 4.706722 8.722467 12.421277 6.529894 7.783200 27 C 4.968616 8.017596 11.037082 4.833380 6.602424 28 C 6.080644 9.989977 13.519637 7.444826 8.787833 29 C 6.287033 9.378297 12.253735 6.004687 7.757199 30 C 6.760106 10.285284 13.444586 7.220315 8.777101 31 C 8.191298 11.677910 14.705087 8.448415 10.014809 32 H 2.775939 2.365767 6.077548 3.304108 4.076246 33 H 3.336610 3.903167 7.419752 2.567139 2.075234 34 H 3.342448 2.315222 6.388823 3.352288 2.059572 35 H 4.387217 4.972927 6.948350 2.531351 5.200820 36 H 4.788402 3.935596 5.469962 3.112594 5.151754 37 H 3.828378 4.638676 7.093517 3.848330 5.928571 38 H 5.213384 4.583504 6.352670 0.972431 2.489904 39 H 6.456342 4.491544 4.493568 2.327628 3.852574 40 H 6.947517 2.570584 2.608060 5.835945 5.082159 41 H 8.350640 5.191191 2.597330 4.752525 5.396541 42 H 5.819494 3.141893 5.825345 4.845631 2.128204 43 H 2.452851 6.813754 11.103349 6.151772 6.680168 44 H 8.044416 6.183149 6.756147 4.635478 3.129852 45 H 4.440705 8.713797 12.665937 7.041140 8.076631 46 H 4.896771 7.383289 10.108317 3.878864 5.884672 47 H 6.781882 10.856881 14.516523 8.491922 9.724558 48 H 7.107955 9.841393 12.363942 6.144531 8.018029 6 7 8 9 10 6 N 0.000000 7 N 5.128751 0.000000 8 N 6.977051 2.255001 0.000000 9 N 7.611965 10.690283 12.759099 0.000000 10 C 3.201968 2.981206 4.423797 10.330217 0.000000 11 C 2.490947 4.471822 5.864100 10.044600 1.558468 12 C 3.546713 2.429836 3.603241 10.344951 1.548969 13 C 4.651240 3.361896 4.202510 11.776993 1.536031 14 C 3.033981 5.406787 6.925933 10.125884 2.553599 15 C 1.297101 4.929671 6.486094 8.868928 2.546651 16 C 5.508864 4.202355 4.384131 12.882444 2.574553 17 C 5.474620 3.648205 4.514167 12.164885 2.548105 18 C 1.379164 6.025060 7.798694 6.864970 4.409798 19 C 6.841735 5.097185 4.855234 14.181135 3.864371 20 C 6.814164 4.638025 4.972130 13.521373 3.842375 21 C 6.045314 2.199915 1.323249 12.291699 3.533641 22 C 2.313953 6.501267 7.981592 7.766928 4.790928 23 C 7.380040 5.253976 5.111428 14.447235 4.328620 24 C 2.457777 6.734940 8.664343 5.389479 5.513596 25 C 6.438941 1.321936 1.355270 11.794861 4.084958 26 C 3.735790 7.970113 9.815259 4.831764 6.816731 27 C 2.840062 6.456556 8.560063 4.832805 5.542910 28 C 4.873358 8.815462 10.740506 3.509202 7.909213 29 C 4.222724 7.469030 9.602377 3.510193 6.836673 30 C 5.068971 8.593083 10.644419 2.595228 7.918879 31 C 6.470232 9.723333 11.790326 1.159907 9.240153 32 H 3.327753 4.961737 5.978079 10.939366 2.141033 33 H 2.958255 2.719625 4.199313 9.358023 2.164169 34 H 3.984449 3.304807 3.917194 10.987648 2.197616 35 H 2.806609 5.333244 7.109621 9.343523 2.828950 36 H 4.067816 5.511718 6.830676 11.088628 2.770946 37 H 3.275239 6.411643 7.883525 10.194007 3.500335 38 H 3.767274 1.994499 4.084699 9.645599 1.934833 39 H 5.244911 3.546470 4.833604 11.460781 2.712246 40 H 7.577521 5.918602 5.380242 15.024154 4.726070 41 H 7.553708 5.223311 5.576259 13.927949 4.711129 42 H 6.370272 3.227705 2.152409 12.887378 3.924263 43 H 3.356420 7.349233 8.728632 7.731824 5.807157 44 H 7.161134 2.101088 2.150114 11.994249 4.924054 45 H 4.091000 8.427686 10.125992 5.633784 7.124788 46 H 2.470214 5.641736 7.811977 5.650901 4.739309 47 H 5.836343 9.796615 11.662077 3.491277 8.897557 48 H 4.855117 7.553012 9.740953 3.492709 7.149209 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526491 2.528509 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168592 3.087741 1.393788 3.843078 4.491972 17 C 3.564822 3.640097 1.394835 3.625704 4.911124 18 C 3.672513 4.406947 5.888875 4.292920 2.217589 19 C 4.448665 4.387794 2.448884 4.865586 5.831361 20 C 4.742545 4.799649 2.438428 4.687723 6.166935 21 C 4.829140 2.528576 3.455755 6.032732 5.411962 22 C 3.915522 4.547914 6.180646 4.770623 2.436396 23 C 5.075023 5.074529 2.792690 5.195454 6.528463 24 C 4.940211 5.517328 7.019184 5.351673 3.585572 25 C 5.612376 3.474717 4.082218 6.531044 6.171327 26 C 6.159810 6.697087 8.324832 6.588103 4.722604 27 C 5.223601 5.702467 7.005789 5.439317 4.124993 28 C 7.353197 7.809735 9.421965 7.673078 5.972287 29 C 6.584906 6.972214 8.273908 6.707073 5.509738 30 C 7.536857 7.930448 9.400797 7.725801 6.302171 31 C 8.917547 9.253758 10.702359 9.039753 7.719359 32 H 1.093467 2.822022 2.633787 2.149959 2.110413 33 H 2.842459 1.091674 3.462273 4.182332 2.623360 34 H 2.745624 1.089025 2.864098 4.224502 3.068249 35 H 2.166967 4.188973 3.543386 1.090504 2.754196 36 H 2.171127 4.245857 2.706125 1.092575 3.447286 37 H 2.163814 4.705962 4.019075 1.092491 2.726413 38 H 3.224087 2.423407 2.714982 3.778767 3.754288 39 H 3.750650 3.881734 2.129997 3.627293 4.936288 40 H 5.162450 5.067568 3.424270 5.647793 6.474507 41 H 5.623017 5.708157 3.422477 5.388861 7.022413 42 H 4.986631 2.864442 3.751591 6.271688 5.565982 43 H 4.950510 5.418685 7.180151 5.814012 3.496090 44 H 6.467816 4.457814 4.880300 7.254510 7.021402 45 H 6.338995 6.915950 8.606226 6.862075 4.846497 46 H 4.579263 5.054817 6.143957 4.723251 3.723808 47 H 8.289089 8.735969 10.413628 8.629542 6.866357 48 H 7.051651 7.371415 8.509353 7.060987 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795507 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507444 4.150144 6.834354 4.228036 4.783229 22 C 6.653989 7.279248 1.367493 8.009148 8.549083 23 C 2.365001 2.384211 8.634187 1.386009 1.384998 24 C 7.898619 7.768195 1.475717 9.252266 9.141078 25 C 4.679799 4.176705 7.309245 5.291815 4.839199 26 C 9.122438 9.132782 2.510165 10.487809 10.500062 27 C 8.070562 7.526637 2.483628 9.377288 8.904940 28 C 10.311107 10.121023 3.780564 11.669243 11.501244 29 C 9.388968 8.691871 3.763270 10.677520 10.058584 30 C 10.432021 9.925695 4.269778 11.756994 11.303122 31 C 11.779555 11.144951 5.705075 13.089539 12.511950 32 H 2.752652 3.847529 4.310250 3.981527 4.817563 33 H 4.137886 4.472835 3.614585 5.461305 5.724957 34 H 2.924120 4.162146 4.691542 4.203943 5.160141 35 H 4.569077 3.833385 4.108223 5.591187 4.990705 36 H 3.382825 3.002412 5.356056 4.169245 3.852648 37 H 4.562530 4.628510 4.322251 5.530365 5.582842 38 H 3.997692 2.875665 4.910840 5.046246 4.189735 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408149 4.635757 7.084782 4.055910 5.149425 43 H 7.571047 8.316348 2.212137 8.915897 9.573279 44 H 5.564337 4.715890 8.036205 6.059590 5.269575 45 H 9.261011 9.534272 2.740455 10.626893 10.874317 46 H 7.292825 6.555272 2.672249 8.557444 7.925271 47 H 11.250926 11.156302 4.655166 12.616693 12.534229 48 H 9.713926 8.762318 4.630497 10.948675 10.096781 21 22 23 24 25 21 C 0.000000 22 C 6.883718 0.000000 23 C 4.793988 8.842635 0.000000 24 C 7.836905 2.538236 9.782017 0.000000 25 C 2.090758 7.714266 5.337656 8.011779 0.000000 26 C 8.962179 3.032468 11.089384 1.400410 9.214405 27 C 7.904789 3.763397 9.719266 1.400180 7.717734 28 C 9.991551 4.412565 12.187463 2.421604 10.032098 29 C 9.051581 4.946523 10.949348 2.421763 8.671681 30 C 10.032879 5.208667 12.125520 2.794253 9.787032 31 C 11.264302 6.620030 13.397098 4.229573 10.866820 32 H 4.832386 4.221650 4.844487 5.693785 5.970311 33 H 3.239837 3.839542 6.111259 4.610088 3.884119 34 H 2.644987 4.512846 5.148851 5.949068 4.135966 35 H 6.342221 4.879188 5.738596 4.915908 6.512689 36 H 6.020569 5.792039 4.340016 6.411947 6.495227 37 H 6.910537 4.657957 5.956818 5.393564 7.551831 38 H 3.706192 5.655080 5.089519 5.584792 3.186870 39 H 4.601340 7.259734 3.369525 7.387646 4.190756 40 H 4.716410 8.514390 2.161245 9.971972 6.020264 41 H 5.589510 9.419020 2.144021 9.810770 5.315680 42 H 1.080335 6.930151 4.875662 8.206675 3.150129 43 H 7.622458 1.079864 9.812711 2.942945 8.518589 44 H 3.134926 8.552277 5.900731 8.602932 1.080376 45 H 9.178630 2.745574 11.343456 2.162023 9.655635 46 H 7.215273 4.024590 8.804369 2.146265 6.909347 47 H 10.891832 5.076195 13.183331 3.404404 10.994615 48 H 9.318795 5.884799 11.090338 3.404816 8.700757 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804439 6.147607 8.073928 7.526059 8.390387 33 H 5.750854 4.818726 6.824208 6.056637 6.956112 34 H 7.015373 6.353372 8.221918 7.662980 8.507998 35 H 6.210156 4.757951 7.160906 5.938390 7.045216 36 H 7.669203 6.419501 8.737483 7.657869 8.733894 37 H 6.493522 5.652957 7.607515 6.899609 7.786003 38 H 6.944153 5.172065 7.784611 6.247465 7.483190 39 H 8.780644 6.968204 9.661170 8.040811 9.333610 40 H 11.149551 10.204523 12.379704 11.531990 12.556095 41 H 11.192488 9.447365 12.120987 10.522451 11.817585 42 H 9.263669 8.440766 10.375397 9.645331 10.549561 43 H 2.930441 4.299420 4.259048 5.300304 5.283874 44 H 9.809174 8.158442 10.519523 8.993164 10.147603 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270139 3.313881 0.000000 34 H 9.872097 2.594745 1.778499 0.000000 35 H 8.294553 3.058488 4.278970 4.728822 0.000000 36 H 10.021404 2.493457 4.742651 4.532192 1.775994 37 H 9.104934 2.475120 4.897096 4.856674 1.774472 38 H 8.649724 4.034889 2.569633 3.478565 3.478440 39 H 10.483942 4.302094 4.508542 4.618776 3.515516 40 H 13.915330 4.512834 6.141363 4.679019 6.467928 41 H 12.962903 5.792879 6.572444 6.160351 5.545469 42 H 11.829327 4.755447 3.633475 2.541233 6.740806 43 H 6.623981 5.157243 4.670355 5.287203 5.937293 44 H 11.132095 6.907457 4.774193 5.187607 7.119980 45 H 4.583850 6.829573 6.007245 7.069148 6.643119 46 H 4.598122 5.586611 4.273097 5.818227 3.955001 47 H 2.675286 8.948480 7.739492 9.080396 8.161429 48 H 2.675750 8.057722 6.506909 8.166044 6.183217 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813989 0.000000 39 H 3.143441 4.684441 2.397753 0.000000 40 H 4.979160 6.186095 6.023263 4.948233 0.000000 41 H 4.515208 6.282275 4.737427 2.494679 4.297680 42 H 6.246831 7.042586 4.523120 5.258035 4.312458 43 H 6.830856 5.624786 6.643535 8.317706 9.353755 44 H 7.182733 8.308137 3.710953 4.566114 6.818804 45 H 7.950140 6.656947 7.497071 9.292689 11.200918 46 H 5.626334 5.096713 4.213109 5.940931 9.436945 47 H 9.706092 8.494175 8.831123 10.722193 13.289945 48 H 7.927370 7.346614 6.302252 8.005890 11.860398 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462236 7.600897 0.000000 44 H 5.546864 4.165933 9.359570 0.000000 45 H 11.636222 9.358111 2.296355 10.332066 0.000000 46 H 8.423850 7.820437 4.765323 7.320180 4.294493 47 H 13.174197 11.229117 4.716384 11.492178 2.455402 48 H 10.457892 10.006239 6.316243 8.898989 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833517 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703428209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282147168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000292 -0.000002946 -0.000002159 2 9 0.000000370 -0.000002114 -0.000000210 3 9 -0.000000203 0.000001761 0.000000325 4 8 -0.000000347 0.000001486 0.000000626 5 7 -0.000000068 -0.000000807 0.000002918 6 7 0.000000129 -0.000000872 -0.000001394 7 7 -0.000000017 0.000000525 0.000003204 8 7 0.000000420 -0.000001004 0.000005295 9 7 -0.000000411 0.000001697 -0.000000320 10 6 0.000000073 0.000000118 0.000000191 11 6 0.000000066 -0.000000301 -0.000001654 12 6 0.000000401 -0.000001452 0.000001276 13 6 0.000000043 0.000000707 -0.000000026 14 6 -0.000000230 0.000001112 -0.000002902 15 6 0.000000221 -0.000000955 -0.000001554 16 6 0.000000172 -0.000000531 0.000000027 17 6 -0.000000394 0.000002258 0.000000431 18 6 0.000000161 -0.000001234 -0.000001706 19 6 -0.000000174 -0.000000246 -0.000000162 20 6 -0.000000381 0.000002562 0.000000588 21 6 0.000000043 -0.000001196 0.000003819 22 6 0.000000424 -0.000002925 -0.000001818 23 6 -0.000000234 0.000001436 0.000000171 24 6 0.000000148 -0.000000726 -0.000001308 25 6 0.000000113 0.000000411 0.000005182 26 6 0.000000253 -0.000001546 -0.000001827 27 6 -0.000000109 0.000000913 -0.000000716 28 6 -0.000000051 -0.000000978 -0.000001562 29 6 -0.000000152 0.000001366 -0.000000263 30 6 -0.000000128 0.000000668 -0.000000992 31 6 -0.000000137 0.000001329 -0.000000542 32 1 0.000000197 -0.000001400 -0.000001944 33 1 0.000000253 -0.000001296 0.000001496 34 1 0.000000283 -0.000002342 0.000000972 35 1 -0.000000377 0.000001960 -0.000002421 36 1 -0.000000301 0.000001558 -0.000002808 37 1 -0.000000152 0.000000629 -0.000004062 38 1 -0.000000240 0.000001716 0.000001690 39 1 -0.000000484 0.000003078 0.000000685 40 1 0.000000210 -0.000001147 -0.000000241 41 1 -0.000000594 0.000003826 0.000000803 42 1 0.000000472 -0.000002533 0.000003290 43 1 0.000000641 -0.000003847 -0.000002024 44 1 -0.000000168 0.000001459 0.000005919 45 1 0.000000410 -0.000002744 -0.000002222 46 1 -0.000000283 0.000001499 -0.000000382 47 1 0.000000269 -0.000001586 -0.000001768 48 1 -0.000000431 0.000002655 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000104 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 18 110 113 DE= -7.73D-12 DEPred=-2.71D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00292 0.00345 0.00450 0.00526 Eigenvalues --- 0.00695 0.00991 0.01172 0.01501 0.01562 Eigenvalues --- 0.01821 0.01915 0.02014 0.02083 0.02104 Eigenvalues --- 0.02150 0.02170 0.02192 0.02202 0.02210 Eigenvalues --- 0.02213 0.02225 0.02249 0.02257 0.02267 Eigenvalues --- 0.02277 0.02282 0.02291 0.02372 0.02483 Eigenvalues --- 0.02555 0.02744 0.03229 0.03972 0.04163 Eigenvalues --- 0.04986 0.05259 0.05441 0.05618 0.05681 Eigenvalues --- 0.05782 0.05970 0.06577 0.06987 0.07076 Eigenvalues --- 0.07788 0.08450 0.08816 0.09336 0.12430 Eigenvalues --- 0.14517 0.14981 0.15359 0.15825 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16015 Eigenvalues --- 0.16038 0.16114 0.16173 0.16408 0.16999 Eigenvalues --- 0.17885 0.19549 0.21817 0.21956 0.22013 Eigenvalues --- 0.22770 0.22904 0.23243 0.23988 0.24197 Eigenvalues --- 0.24594 0.24845 0.24949 0.24996 0.25355 Eigenvalues --- 0.25690 0.25946 0.26608 0.27103 0.27540 Eigenvalues --- 0.28917 0.29542 0.29959 0.31270 0.32345 Eigenvalues --- 0.32802 0.33476 0.33849 0.34515 0.34540 Eigenvalues --- 0.34656 0.34695 0.34784 0.35084 0.35444 Eigenvalues --- 0.35489 0.35508 0.35587 0.35676 0.35684 Eigenvalues --- 0.35784 0.35827 0.36080 0.36230 0.36473 Eigenvalues --- 0.36505 0.40649 0.41981 0.42559 0.42891 Eigenvalues --- 0.43375 0.43851 0.44687 0.45953 0.46598 Eigenvalues --- 0.46743 0.46946 0.47626 0.47788 0.47979 Eigenvalues --- 0.48334 0.49295 0.49602 0.50820 0.52150 Eigenvalues --- 0.52623 0.53559 0.55038 0.56556 0.61394 Eigenvalues --- 0.64275 0.65930 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.55443921D-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: 0.24613 0.75387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.258362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705532 2.595683 2 9 0 -3.549862 -0.990137 1.769165 3 9 0 -6.992506 -0.954774 -1.395897 4 8 0 -0.814896 0.233607 -1.268209 5 7 0 -2.115220 2.018404 0.699904 6 7 0 1.554681 -1.054364 0.250360 7 7 0 -1.846380 2.725115 -0.422546 8 7 0 -3.654807 3.571697 0.625271 9 7 0 8.629484 0.996604 -1.668680 10 6 0 -1.513365 -0.223577 -0.136424 11 6 0 -0.879281 -1.582876 0.286741 12 6 0 -1.363351 0.816522 1.001554 13 6 0 -2.998600 -0.432829 -0.467605 14 6 0 -0.818253 -2.562408 -0.889785 15 6 0 0.488379 -1.411239 0.896973 16 6 0 -3.943182 -0.800834 0.488943 17 6 0 -3.470803 -0.251715 -1.767522 18 6 0 2.657451 -0.985969 1.075776 19 6 0 -5.286570 -0.982322 0.210837 20 6 0 -4.810220 -0.423489 -2.099743 21 6 0 -3.199272 2.529230 1.301095 22 6 0 2.415492 -1.303187 2.383777 23 6 0 -5.696058 -0.785857 -1.098644 24 6 0 3.952193 -0.574305 0.499654 25 6 0 -2.796610 3.644123 -0.421155 26 6 0 5.150541 -0.725481 1.208353 27 6 0 3.987696 -0.017287 -0.784470 28 6 0 6.355410 -0.321129 0.656544 29 6 0 5.187299 0.388555 -1.347600 30 6 0 6.376831 0.239173 -0.626059 31 6 0 7.622639 0.657829 -1.202979 32 1 0 -1.531812 -1.999889 1.058735 33 1 0 -0.308648 1.079690 1.102036 34 1 0 -1.729312 0.428584 1.951055 35 1 0 -0.158119 -2.178129 -1.668085 36 1 0 -1.813814 -2.713994 -1.313575 37 1 0 -0.436525 -3.528279 -0.550796 38 1 0 -1.009719 1.181078 -1.368034 39 1 0 -2.757253 0.025048 -2.533758 40 1 0 -5.983813 -1.264683 0.989155 41 1 0 -5.164374 -0.280478 -3.113273 42 1 0 -3.607928 2.119679 2.213451 43 1 0 3.100200 -1.310083 3.218782 44 1 0 -2.865137 4.390459 -1.199294 45 1 0 5.151552 -1.173556 2.195762 46 1 0 3.060967 0.095165 -1.334461 47 1 0 7.278853 -0.442895 1.211016 48 1 0 5.206618 0.821552 -2.341257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752899 4.676608 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072902 3.500406 6.084414 2.958008 0.000000 6 N 2.560173 5.326092 8.704854 3.095127 4.807511 7 N 5.961442 4.637731 6.400907 2.826078 1.353370 8 N 7.157587 4.704236 5.976143 4.774223 2.188291 9 N 9.348761 12.810246 15.745757 9.483610 11.050020 10 C 3.851408 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371601 2.391991 3.829813 12 C 3.662633 2.938380 6.369666 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123559 6.400159 2.821509 5.019270 15 C 1.745436 4.152762 7.837681 3.015304 4.310454 16 C 5.233181 1.352592 3.588132 3.734143 3.366609 17 C 6.249746 3.613817 3.610372 2.745669 3.616523 18 C 2.534641 6.245923 9.961517 4.363350 5.652073 19 C 6.540922 2.333366 2.343623 4.864352 4.393291 20 C 7.397918 4.108290 2.353728 4.133502 4.589542 21 C 5.940787 3.567625 5.813834 4.190042 1.340725 22 C 1.715843 6.005098 10.144838 5.112156 5.864788 23 C 7.495831 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620066 11.114149 5.148126 6.601192 25 C 7.097657 5.180855 6.301231 4.034391 2.089026 26 C 4.706722 8.722475 12.421284 6.529904 7.783233 27 C 4.968616 8.017622 11.037099 4.833409 6.602498 28 C 6.080643 9.989991 13.519648 7.444843 8.787882 29 C 6.287033 9.378327 12.253755 6.004720 7.757285 30 C 6.760105 10.285307 13.444602 7.220341 8.777173 31 C 8.191298 11.677937 14.705107 8.448444 10.014890 32 H 2.775942 2.365763 6.077554 3.304109 4.076248 33 H 3.336554 3.903167 7.419749 2.567139 2.075234 34 H 3.342404 2.315223 6.388816 3.352288 2.059571 35 H 4.387237 4.972920 6.948347 2.531349 5.200818 36 H 4.788421 3.935586 5.469962 3.112595 5.151751 37 H 3.828421 4.638669 7.093519 3.848328 5.928571 38 H 5.213351 4.583505 6.352667 0.972432 2.489902 39 H 6.456329 4.491545 4.493568 2.327630 3.852563 40 H 6.947505 2.570585 2.608060 5.835946 5.082159 41 H 8.350632 5.191191 2.597330 4.752526 5.396529 42 H 5.819441 3.141930 5.825377 4.845642 2.128205 43 H 2.452851 6.813743 11.103343 6.151751 6.680134 44 H 8.044367 6.183155 6.756133 4.635478 3.129852 45 H 4.440704 8.713795 12.665939 7.041143 8.076643 46 H 4.896772 7.383322 10.108336 3.878900 5.884760 47 H 6.781881 10.856890 14.516531 8.491936 9.724599 48 H 7.107955 9.841430 12.363967 6.144571 8.018131 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690385 12.759198 0.000000 10 C 3.201986 2.981199 4.423806 10.330249 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546748 2.429837 3.603241 10.345015 1.548969 13 C 4.651252 3.361882 4.202524 11.777020 1.536031 14 C 3.033964 5.406778 6.925942 10.125857 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508874 4.202345 4.384150 12.882471 2.574552 17 C 5.474631 3.648181 4.514177 12.164910 2.548105 18 C 1.379164 6.025082 7.798710 6.864970 4.409805 19 C 6.841744 5.097173 4.855254 14.181160 3.864371 20 C 6.814173 4.638000 4.972141 13.521395 3.842375 21 C 6.045350 2.199915 1.323248 12.291785 3.533651 22 C 2.313953 6.501247 7.981564 7.766927 4.790917 23 C 7.380049 5.253956 5.111444 14.447258 4.328620 24 C 2.457777 6.734989 8.664385 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794969 4.084960 26 C 3.735790 7.970154 9.815288 4.831764 6.816742 27 C 2.840063 6.456640 8.560142 4.832805 5.542940 28 C 4.873358 8.815520 10.740555 3.509202 7.909231 29 C 4.222725 7.469128 9.602471 3.510193 6.836706 30 C 5.068972 8.593167 10.644496 2.595228 7.918906 31 C 6.470233 9.723429 11.790416 1.159907 9.240183 32 H 3.327751 4.961734 5.978090 10.939365 2.141034 33 H 2.958299 2.719632 4.199308 9.358097 2.164170 34 H 3.984484 3.304807 3.917192 10.987711 2.197616 35 H 2.806593 5.333235 7.109628 9.343495 2.828949 36 H 4.067803 5.511706 6.830687 11.088603 2.770944 37 H 3.275211 6.411636 7.883535 10.193957 3.500334 38 H 3.767300 1.994492 4.084705 9.645655 1.934833 39 H 5.244922 3.546444 4.833610 11.460805 2.712247 40 H 7.577529 5.918592 5.380264 15.024179 4.726070 41 H 7.553716 5.223283 5.576267 13.927969 4.711129 42 H 6.370306 3.227705 2.152409 12.887455 3.924278 43 H 3.356420 7.349201 8.728586 7.731822 5.807141 44 H 7.161172 2.101088 2.150113 11.994369 4.924054 45 H 4.090999 8.427705 10.125997 5.633784 7.124792 46 H 2.470216 5.641833 7.812071 5.650901 4.739346 47 H 5.836343 9.796667 11.662116 3.491277 8.897572 48 H 4.855119 7.553131 9.741070 3.492708 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843073 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672513 4.406964 5.888880 4.292914 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831362 20 C 4.742549 4.799644 2.438428 4.687726 6.166937 21 C 4.829150 2.528577 3.455772 6.032742 5.411966 22 C 3.915522 4.547896 6.180638 4.770634 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528464 24 C 4.940211 5.517365 7.019197 5.351658 3.585573 25 C 5.612378 3.474717 4.082217 6.531044 6.171329 26 C 6.159809 6.697114 8.324841 6.588094 4.722603 27 C 5.223602 5.702528 7.005812 5.439289 4.124994 28 C 7.353197 7.809773 9.421979 7.673063 5.972286 29 C 6.584907 6.972281 8.273936 6.707043 5.509739 30 C 7.536858 7.930503 9.400819 7.725778 6.302171 31 C 8.917548 9.253819 10.702384 9.039727 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224503 3.068255 35 H 2.166967 4.188973 3.543383 1.090504 2.754198 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705963 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778765 3.754286 39 H 3.750655 3.881730 2.129997 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986646 2.864443 3.751618 6.271706 5.565988 43 H 4.950510 5.418657 7.180139 5.814027 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338994 6.915960 8.606229 6.862075 4.846496 46 H 4.579265 5.054890 6.143986 4.723216 3.723810 47 H 8.289088 8.736000 10.413640 8.629531 6.866356 48 H 7.051653 7.371493 8.509386 7.060951 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150156 6.834369 4.228057 4.783241 22 C 6.653983 7.279241 1.367493 8.009143 8.549078 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768206 1.475717 9.252277 9.141088 25 C 4.679802 4.176696 7.309264 5.291815 4.839189 26 C 9.122447 9.132791 2.510165 10.487816 10.500070 27 C 8.070585 7.526657 2.483628 9.377309 8.904957 28 C 10.311120 10.121037 3.780564 11.669255 11.501256 29 C 9.388995 8.691894 3.763270 10.677545 10.058604 30 C 10.432043 9.925715 4.269778 11.757013 11.303140 31 C 11.779580 11.144974 5.705075 13.089562 12.511971 32 H 2.752653 3.847536 4.310249 3.981530 4.817570 33 H 4.137885 4.472833 3.614606 5.461303 5.724953 34 H 2.924117 4.162141 4.691563 4.203938 5.160135 35 H 4.569072 3.833385 4.108218 5.591182 4.990705 36 H 3.382819 3.002416 5.356051 4.169239 3.852652 37 H 4.562527 4.628514 4.322241 5.530363 5.582846 38 H 3.997692 2.875660 4.910850 5.046244 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408184 4.635780 7.084795 4.055948 5.149452 43 H 7.571036 8.316338 2.212137 8.915889 9.573271 44 H 5.564337 4.715876 8.036224 6.059586 5.269558 45 H 9.261011 9.534276 2.740455 10.626894 10.874321 46 H 7.292854 6.555295 2.672250 8.557470 7.925291 47 H 11.250936 11.156314 4.655166 12.616702 12.534240 48 H 9.713960 8.762347 4.630497 10.948705 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794005 8.842631 0.000000 24 C 7.836944 2.538236 9.782027 0.000000 25 C 2.090758 7.714242 5.337650 8.011827 0.000000 26 C 8.962206 3.032468 11.089391 1.400410 9.214442 27 C 7.904862 3.763396 9.719284 1.400180 7.717819 28 C 9.991594 4.412565 12.187474 2.421604 10.032154 29 C 9.051666 4.946523 10.949369 2.421763 8.671783 30 C 10.032948 5.208666 12.125538 2.794253 9.787118 31 C 11.264382 6.620029 13.397119 4.229573 10.866920 32 H 4.832399 4.221651 4.844492 5.693783 5.970315 33 H 3.239830 3.839518 6.111255 4.610133 3.884120 34 H 2.644985 4.512834 5.148845 5.949105 4.135965 35 H 6.342229 4.879199 5.738594 4.915893 6.512687 36 H 6.020581 5.792048 4.340015 6.411935 6.495226 37 H 6.910548 4.657977 5.956820 5.393538 7.551831 38 H 3.706198 5.655062 5.089516 5.584819 3.186871 39 H 4.601348 7.259727 3.369525 7.387657 4.190745 40 H 4.716433 8.514386 2.161245 9.971983 6.020267 41 H 5.589519 9.419016 2.144021 9.810779 5.315665 42 H 1.080335 6.930123 4.875695 8.206709 3.150129 43 H 7.622415 1.079864 9.812703 2.942944 8.518549 44 H 3.134926 8.552253 5.900719 8.602982 1.080376 45 H 9.178634 2.745574 11.343458 2.162023 9.655649 46 H 7.215360 4.024590 8.804391 2.146265 6.909446 47 H 10.891866 5.076194 13.183340 3.404404 10.994664 48 H 9.318900 5.884798 11.090365 3.404816 8.700883 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750886 4.818800 6.824252 6.056717 6.956178 34 H 7.015401 6.353430 8.221956 7.663044 8.508052 35 H 6.210149 4.757919 7.160894 5.938356 7.045193 36 H 7.669195 6.419478 8.737471 7.657843 8.733873 37 H 6.493504 5.652910 7.607487 6.899557 7.785961 38 H 6.944174 5.172116 7.784643 6.247524 7.483237 39 H 8.780654 6.968223 9.661184 8.040834 9.333630 40 H 11.149557 10.204544 12.379715 11.532015 12.556115 41 H 11.192496 9.447380 12.120998 10.522469 11.817601 42 H 9.263689 8.440832 10.375432 9.645407 10.549622 43 H 2.930441 4.299418 4.259047 5.300302 5.283873 44 H 9.809215 8.158530 10.519585 8.993273 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270210 3.313881 0.000000 34 H 9.872157 2.594748 1.778499 0.000000 35 H 8.294526 3.058488 4.278974 4.728824 0.000000 36 H 10.021380 2.493457 4.742651 4.532190 1.775994 37 H 9.104887 2.475120 4.897099 4.856677 1.774472 38 H 8.649777 4.034890 2.569636 3.478565 3.478438 39 H 10.483965 4.302101 4.508540 4.618772 3.515519 40 H 13.915352 4.512835 6.141362 4.679015 6.467923 41 H 12.962922 5.792886 6.572440 6.160344 5.545471 42 H 11.829397 4.755467 3.633465 2.541231 6.740820 43 H 6.623979 5.157245 4.670319 5.287181 5.937307 44 H 11.132205 6.907459 4.774196 5.187606 7.119976 45 H 4.583850 6.829568 6.007256 7.069160 6.643122 46 H 4.598122 5.586614 4.273185 5.818295 3.954957 47 H 2.675286 8.948476 7.739529 9.080427 8.161422 48 H 2.675750 8.057724 6.507001 8.166119 6.183175 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143449 4.684447 2.397747 0.000000 40 H 4.979153 6.186091 6.023263 4.948233 0.000000 41 H 4.515215 6.282281 4.737422 2.494678 4.297680 42 H 6.246852 7.042605 4.523128 5.258053 4.312498 43 H 6.830869 5.624814 6.643509 8.317695 9.353748 44 H 7.182729 8.308135 3.710953 4.566097 6.818803 45 H 7.950139 6.656943 7.497080 9.292695 11.200917 46 H 5.626304 5.096658 4.213172 5.940952 9.436971 47 H 9.706083 8.494153 8.831150 10.722206 13.289953 48 H 7.927338 7.346553 6.302323 8.005917 11.860429 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462228 7.600852 0.000000 44 H 5.546842 4.165933 9.359531 0.000000 45 H 11.636226 9.358108 2.296356 10.332084 0.000000 46 H 8.423866 7.820517 4.765321 7.320282 4.294493 47 H 13.174208 11.229142 4.716384 11.492233 2.455402 48 H 10.457914 10.006334 6.316241 8.899124 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693335125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272054508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2284 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003191 -0.000002058 2 9 0.000000277 -0.000002066 -0.000000391 3 9 -0.000000274 0.000001774 0.000000304 4 8 -0.000000196 0.000001430 0.000000553 5 7 0.000000369 -0.000000927 0.000002854 6 7 0.000000093 -0.000000363 -0.000001480 7 7 -0.000000099 0.000000480 0.000003933 8 7 0.000000161 -0.000000619 0.000004916 9 7 -0.000000284 0.000001823 -0.000000364 10 6 -0.000000063 0.000000178 0.000000094 11 6 0.000000017 -0.000000368 -0.000001630 12 6 0.000000180 -0.000001038 0.000001375 13 6 -0.000000179 0.000000563 0.000000134 14 6 -0.000000205 0.000001010 -0.000002806 15 6 0.000000123 -0.000001069 -0.000001690 16 6 0.000000088 -0.000000546 -0.000000147 17 6 -0.000000279 0.000002150 0.000000565 18 6 0.000000133 -0.000001291 -0.000001453 19 6 0.000000141 -0.000000174 0.000000026 20 6 -0.000000398 0.000002569 0.000000506 21 6 0.000000417 -0.000001519 0.000003641 22 6 0.000000475 -0.000003008 -0.000001953 23 6 -0.000000261 0.000001398 0.000000251 24 6 0.000000030 -0.000000687 -0.000001371 25 6 -0.000000119 0.000000596 0.000005082 26 6 0.000000283 -0.000001590 -0.000001744 27 6 -0.000000152 0.000000860 -0.000000723 28 6 0.000000141 -0.000000921 -0.000001533 29 6 -0.000000243 0.000001481 -0.000000373 30 6 -0.000000044 0.000000623 -0.000000840 31 6 -0.000000289 0.000001221 -0.000000528 32 1 0.000000192 -0.000001249 -0.000002006 33 1 0.000000238 -0.000001363 0.000001481 34 1 0.000000387 -0.000002357 0.000000951 35 1 -0.000000339 0.000001982 -0.000002477 36 1 -0.000000289 0.000001577 -0.000002782 37 1 -0.000000163 0.000000632 -0.000004035 38 1 -0.000000285 0.000001603 0.000001724 39 1 -0.000000467 0.000003045 0.000000654 40 1 0.000000158 -0.000001096 -0.000000262 41 1 -0.000000613 0.000003791 0.000000749 42 1 0.000000430 -0.000002629 0.000003382 43 1 0.000000587 -0.000003956 -0.000002085 44 1 -0.000000143 0.000001443 0.000005932 45 1 0.000000401 -0.000002783 -0.000002279 46 1 -0.000000239 0.000001514 -0.000000352 47 1 0.000000212 -0.000001633 -0.000001831 48 1 -0.000000434 0.000002701 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001628 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 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 18 110 114 DE= -2.32D-11 DEPred=-7.26D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00261 0.00304 0.00343 0.00500 0.00529 Eigenvalues --- 0.00714 0.01027 0.01195 0.01517 0.01561 Eigenvalues --- 0.01826 0.01922 0.02017 0.02085 0.02104 Eigenvalues --- 0.02151 0.02172 0.02194 0.02203 0.02211 Eigenvalues --- 0.02212 0.02224 0.02251 0.02259 0.02271 Eigenvalues --- 0.02280 0.02280 0.02291 0.02358 0.02492 Eigenvalues --- 0.02554 0.02751 0.03157 0.04022 0.04280 Eigenvalues --- 0.04982 0.05269 0.05436 0.05618 0.05662 Eigenvalues --- 0.05763 0.06011 0.06638 0.06970 0.07073 Eigenvalues --- 0.07770 0.08517 0.08831 0.09345 0.12465 Eigenvalues --- 0.14631 0.15185 0.15404 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16015 Eigenvalues --- 0.16037 0.16120 0.16177 0.16414 0.16954 Eigenvalues --- 0.17802 0.19676 0.21630 0.22004 0.22273 Eigenvalues --- 0.22803 0.23170 0.23264 0.24052 0.24251 Eigenvalues --- 0.24546 0.24861 0.24940 0.25001 0.25291 Eigenvalues --- 0.25732 0.25957 0.26547 0.27141 0.27568 Eigenvalues --- 0.28983 0.29661 0.29963 0.31265 0.32316 Eigenvalues --- 0.32918 0.33606 0.33902 0.34524 0.34541 Eigenvalues --- 0.34668 0.34699 0.34799 0.35120 0.35464 Eigenvalues --- 0.35490 0.35523 0.35616 0.35675 0.35699 Eigenvalues --- 0.35799 0.35872 0.36090 0.36321 0.36454 Eigenvalues --- 0.36560 0.40786 0.42087 0.42581 0.43082 Eigenvalues --- 0.43439 0.43905 0.45111 0.46031 0.46726 Eigenvalues --- 0.46921 0.47082 0.47635 0.47888 0.48025 Eigenvalues --- 0.48538 0.49411 0.49945 0.50938 0.52245 Eigenvalues --- 0.52523 0.53580 0.55176 0.56612 0.61505 Eigenvalues --- 0.64352 0.66193 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.17418533D-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= 2.61342817D-03 Quartic linear search produced a step of -0.40443. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85618 0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 0.00000 1.87814 A24 1.89976 0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 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0.01016 D10 -1.02875 -0.00000 -0.00001 -0.00000 -0.00001 -1.02876 D11 1.05701 -0.00000 -0.00001 -0.00000 -0.00001 1.05700 D12 3.12070 0.00000 -0.00001 -0.00000 -0.00001 3.12069 D13 1.97176 -0.00000 -0.00001 -0.00000 -0.00001 1.97174 D14 -2.22567 -0.00000 -0.00001 -0.00000 -0.00001 -2.22568 D15 -0.16198 -0.00000 -0.00001 -0.00000 -0.00001 -0.16199 D16 -0.01635 0.00000 -0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00001 -3.02863 D19 0.11914 0.00000 0.00000 0.00000 0.00001 0.11915 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D23 -3.12646 0.00000 0.00000 -0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 -0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 -0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98441 0.00000 0.00000 0.00000 0.00000 -2.98441 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 -0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93424 -0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 0.00000 0.00000 0.00000 0.00000 -0.88846 D39 1.23165 -0.00000 0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 -0.00000 0.00000 -0.00000 0.00000 -2.95948 D42 -2.99692 -0.00000 0.00000 -0.00000 0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 -0.00000 -0.00000 -0.00000 -0.88696 D46 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-0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.270476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705566 2.595680 2 9 0 -3.549859 -0.990128 1.769170 3 9 0 -6.992509 -0.954761 -1.395884 4 8 0 -0.814894 0.233592 -1.268215 5 7 0 -2.115204 2.018405 0.699894 6 7 0 1.554676 -1.054364 0.250363 7 7 0 -1.846358 2.725113 -0.422557 8 7 0 -3.654792 3.571696 0.625248 9 7 0 8.629470 0.996639 -1.668673 10 6 0 -1.513362 -0.223583 -0.136426 11 6 0 -0.879284 -1.582883 0.286744 12 6 0 -1.363341 0.816520 1.001547 13 6 0 -2.998599 -0.432830 -0.467603 14 6 0 -0.818261 -2.562421 -0.889777 15 6 0 0.488376 -1.411250 0.896975 16 6 0 -3.943181 -0.800828 0.488948 17 6 0 -3.470805 -0.251717 -1.767520 18 6 0 2.657449 -0.985978 1.075778 19 6 0 -5.286570 -0.982311 0.210846 20 6 0 -4.810223 -0.423486 -2.099737 21 6 0 -3.199261 2.529231 1.301076 22 6 0 2.415494 -1.303215 2.383775 23 6 0 -5.696060 -0.785848 -1.098635 24 6 0 3.952188 -0.574304 0.499657 25 6 0 -2.796589 3.644121 -0.421174 26 6 0 5.150539 -0.725489 1.208349 27 6 0 3.987685 -0.017267 -0.784459 28 6 0 6.355405 -0.321128 0.656541 29 6 0 5.187286 0.388585 -1.347588 30 6 0 6.376821 0.239193 -0.626054 31 6 0 7.622626 0.657857 -1.202973 32 1 0 -1.531817 -1.999888 1.058741 33 1 0 -0.308636 1.079683 1.102025 34 1 0 -1.729301 0.428587 1.951051 35 1 0 -0.158125 -2.178149 -1.668079 36 1 0 -1.813823 -2.714005 -1.313566 37 1 0 -0.436537 -3.528292 -0.550783 38 1 0 -1.009712 1.181064 -1.368043 39 1 0 -2.757254 0.025040 -2.533758 40 1 0 -5.983812 -1.264667 0.989166 41 1 0 -5.164379 -0.280477 -3.113267 42 1 0 -3.607921 2.119682 2.213431 43 1 0 3.100205 -1.310122 3.218778 44 1 0 -2.865112 4.390455 -1.199314 45 1 0 5.151553 -1.173579 2.195751 46 1 0 3.060954 0.095192 -1.334445 47 1 0 7.278850 -0.442902 1.211008 48 1 0 5.206601 0.821596 -2.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601465 4.266524 6.292170 0.000000 5 N 5.072923 3.500408 6.084415 2.958009 0.000000 6 N 2.560173 5.326085 8.704851 3.095121 4.807495 7 N 5.961461 4.637736 6.400915 2.826081 1.353370 8 N 7.157609 4.704233 5.976131 4.774218 2.188291 9 N 9.348761 12.810233 15.745749 9.483597 11.049983 10 C 3.851419 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371601 2.391992 3.829813 12 C 3.662653 2.938381 6.369667 2.406744 1.449421 13 C 5.013800 2.370152 4.133453 2.419435 2.855169 14 C 3.921313 4.123558 6.400161 2.821509 5.019271 15 C 1.745436 4.152760 7.837681 3.015305 4.310453 16 C 5.233187 1.352592 3.588132 3.734142 3.366611 17 C 6.249753 3.613817 3.610372 2.745668 3.616523 18 C 2.534641 6.245917 9.961515 4.363349 5.652063 19 C 6.540925 2.333366 2.343623 4.864352 4.393293 20 C 7.397923 4.108290 2.353728 4.133501 4.589542 21 C 5.940810 3.567620 5.813822 4.190038 1.340725 22 C 1.715843 6.005098 10.144839 5.112163 5.864796 23 C 7.495835 3.587787 1.340772 4.989368 4.890917 24 C 3.982048 7.620058 11.114145 5.148120 6.601173 25 C 7.097678 5.180857 6.301232 4.034390 2.089026 26 C 4.706722 8.722470 12.421281 6.529900 7.783219 27 C 4.968616 8.017609 11.037092 4.833396 6.602463 28 C 6.080643 9.989983 13.519643 7.444837 8.787862 29 C 6.287033 9.378312 12.253747 6.004706 7.757246 30 C 6.760106 10.285296 13.444596 7.220330 8.777142 31 C 8.191298 11.677924 14.705099 8.448432 10.014856 32 H 2.775941 2.365760 6.077552 3.304109 4.076248 33 H 3.336577 3.903169 7.419749 2.567139 2.075234 34 H 3.342422 2.315225 6.388818 3.352288 2.059572 35 H 4.387229 4.972920 6.948350 2.531350 5.200819 36 H 4.788413 3.935586 5.469964 3.112594 5.151753 37 H 3.828403 4.638667 7.093520 3.848329 5.928572 38 H 5.213365 4.583506 6.352668 0.972432 2.489903 39 H 6.456337 4.491545 4.493568 2.327629 3.852562 40 H 6.947507 2.570585 2.608060 5.835946 5.082162 41 H 8.350637 5.191191 2.597330 4.752526 5.396528 42 H 5.819464 3.141919 5.825358 4.845636 2.128205 43 H 2.452851 6.813745 11.103345 6.151760 6.680147 44 H 8.044388 6.183158 6.756137 4.635477 3.129852 45 H 4.440704 8.713794 12.665938 7.041142 8.076640 46 H 4.896771 7.383305 10.108328 3.878884 5.884717 47 H 6.781882 10.856885 14.516528 8.491931 9.724583 48 H 7.107955 9.841412 12.363957 6.144553 8.018084 6 7 8 9 10 6 N 0.000000 7 N 5.128772 0.000000 8 N 6.977072 2.255001 0.000000 9 N 7.611965 10.690342 12.759157 0.000000 10 C 3.201978 2.981203 4.423801 10.330235 0.000000 11 C 2.490947 4.471820 5.864104 10.044600 1.558469 12 C 3.546732 2.429836 3.603241 10.344988 1.548969 13 C 4.651247 3.361888 4.202516 11.777009 1.536031 14 C 3.033972 5.406782 6.925937 10.125868 2.553598 15 C 1.297101 4.929671 6.486096 8.868928 2.546650 16 C 5.508869 4.202352 4.384143 12.882459 2.574553 17 C 5.474628 3.648188 4.514164 12.164901 2.548105 18 C 1.379164 6.025071 7.798702 6.864970 4.409801 19 C 6.841740 5.097180 4.855245 14.181149 3.864371 20 C 6.814171 4.638007 4.972127 13.521387 3.842374 21 C 6.045335 2.199915 1.323248 12.291750 3.533646 22 C 2.313953 6.501254 7.981575 7.766927 4.790921 23 C 7.380046 5.253964 5.111432 14.447249 4.328620 24 C 2.457777 6.734966 8.664366 5.389479 5.513605 25 C 6.438962 1.321936 1.355270 11.794924 4.084959 26 C 3.735789 7.970137 9.815277 4.831764 6.816737 27 C 2.840063 6.456600 8.560105 4.832805 5.542927 28 C 4.873357 8.815496 10.740536 3.509202 7.909223 29 C 4.222724 7.469083 9.602428 3.510193 6.836692 30 C 5.068972 8.593130 10.644463 2.595227 7.918894 31 C 6.470232 9.723388 11.790378 1.159907 9.240170 32 H 3.327752 4.961735 5.978085 10.939365 2.141033 33 H 2.958279 2.719629 4.199311 9.358066 2.164170 34 H 3.984469 3.304807 3.917193 10.987685 2.197616 35 H 2.806600 5.333239 7.109624 9.343506 2.828950 36 H 4.067809 5.511712 6.830682 11.088613 2.770945 37 H 3.275223 6.411639 7.883530 10.193977 3.500335 38 H 3.767289 1.994495 4.084701 9.645632 1.934833 39 H 5.244920 3.546448 4.833597 11.460797 2.712246 40 H 7.577524 5.918600 5.380258 15.024168 4.726070 41 H 7.553715 5.223290 5.576251 13.927963 4.711129 42 H 6.370292 3.227705 2.152409 12.887424 3.924271 43 H 3.356420 7.349213 8.728604 7.731823 5.807147 44 H 7.161155 2.101088 2.150113 11.994319 4.924054 45 H 4.090999 8.427699 10.125998 5.633784 7.124791 46 H 2.470216 5.641785 7.812024 5.650901 4.739329 47 H 5.836342 9.796646 11.662103 3.491277 8.897566 48 H 4.855119 7.553076 9.741016 3.492709 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843074 4.491971 17 C 3.564826 3.640092 1.394835 3.625710 4.911127 18 C 3.672513 4.406956 5.888877 4.292917 2.217589 19 C 4.448665 4.387793 2.448884 4.865583 5.831361 20 C 4.742549 4.799644 2.438428 4.687729 6.166937 21 C 4.829145 2.528576 3.455762 6.032737 5.411964 22 C 3.915522 4.547903 6.180641 4.770630 2.436396 23 C 5.075024 5.074525 2.792690 5.195456 6.528464 24 C 4.940211 5.517348 7.019191 5.351665 3.585572 25 C 5.612377 3.474717 4.082216 6.531043 6.171328 26 C 6.159809 6.697103 8.324837 6.588097 4.722603 27 C 5.223602 5.702499 7.005802 5.439303 4.124993 28 C 7.353197 7.809757 9.421973 7.673068 5.972286 29 C 6.584907 6.972251 8.273924 6.707057 5.509739 30 C 7.536857 7.930479 9.400810 7.725787 6.302171 31 C 8.917547 9.253793 10.702374 9.039737 7.719359 32 H 1.093467 2.822023 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182333 2.623361 34 H 2.745626 1.089025 2.864096 4.224503 3.068252 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423407 2.714981 3.778766 3.754286 39 H 3.750656 3.881728 2.129997 3.627303 4.936292 40 H 5.162448 5.067568 3.424270 5.647788 6.474505 41 H 5.623022 5.708151 3.422477 5.388870 7.022416 42 H 4.986640 2.864443 3.751604 6.271698 5.565985 43 H 4.950510 5.418668 7.180143 5.814022 3.496090 44 H 6.467816 4.457815 4.880297 7.254508 7.021402 45 H 6.338993 6.915957 8.606227 6.862073 4.846496 46 H 4.579265 5.054855 6.143973 4.723235 3.723810 47 H 8.289087 8.735988 10.413635 8.629534 6.866356 48 H 7.051653 7.371457 8.509372 7.060968 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795511 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507457 4.150143 6.834362 4.228048 4.783228 22 C 6.653984 7.279245 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898625 7.768203 1.475717 9.252271 9.141085 25 C 4.679803 4.176694 7.309254 5.291817 4.839187 26 C 9.122442 9.132788 2.510165 10.487812 10.500067 27 C 8.070574 7.526649 2.483628 9.377299 8.904951 28 C 10.311114 10.121032 3.780564 11.669250 11.501252 29 C 9.388982 8.691885 3.763270 10.677534 10.058597 30 C 10.432033 9.925707 4.269778 11.757004 11.303134 31 C 11.779569 11.144965 5.705075 13.089552 12.511963 32 H 2.752651 3.847535 4.310250 3.981527 4.817569 33 H 4.137886 4.472832 3.614596 5.461304 5.724953 34 H 2.924119 4.162141 4.691553 4.203940 5.160135 35 H 4.569073 3.833389 4.108221 5.591183 4.990710 36 H 3.382820 3.002420 5.356054 4.169241 3.852655 37 H 4.562527 4.628517 4.322246 5.530363 5.582849 38 H 3.997693 2.875661 4.910845 5.046246 4.189731 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408169 4.635764 7.084789 4.055930 5.149432 43 H 7.571039 8.316343 2.212137 8.915891 9.573275 44 H 5.564340 4.715876 8.036214 6.059589 5.269559 45 H 9.261010 9.534275 2.740455 10.626893 10.874320 46 H 7.292840 6.555286 2.672250 8.557458 7.925284 47 H 11.250931 11.156310 4.655166 12.616698 12.534237 48 H 9.713945 8.762336 4.630497 10.948692 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793993 8.842632 0.000000 24 C 7.836927 2.538236 9.782023 0.000000 25 C 2.090758 7.714251 5.337650 8.011805 0.000000 26 C 8.962196 3.032469 11.089388 1.400410 9.214427 27 C 7.904828 3.763397 9.719277 1.400180 7.717779 28 C 9.991577 4.412565 12.187470 2.421604 10.032131 29 C 9.051628 4.946523 10.949360 2.421763 8.671737 30 C 10.032918 5.208666 12.125531 2.794253 9.787081 31 C 11.264349 6.620030 13.397111 4.229573 10.866877 32 H 4.832393 4.221650 4.844490 5.693784 5.970313 33 H 3.239834 3.839527 6.111256 4.610113 3.884119 34 H 2.644986 4.512838 5.148846 5.949088 4.135965 35 H 6.342225 4.879195 5.738597 4.915900 6.512687 36 H 6.020575 5.792045 4.340017 6.411940 6.495226 37 H 6.910543 4.657969 5.956821 5.393550 7.551831 38 H 3.706194 5.655069 5.089517 5.584807 3.186870 39 H 4.601336 7.259732 3.369525 7.387654 4.190740 40 H 4.716426 8.514385 2.161245 9.971977 6.020270 41 H 5.589505 9.419019 2.144021 9.810777 5.315662 42 H 1.080335 6.930135 4.875675 8.206694 3.150129 43 H 7.622433 1.079864 9.812706 2.942944 8.518564 44 H 3.134926 8.552262 5.900722 8.602959 1.080376 45 H 9.178635 2.745575 11.343458 2.162023 9.655645 46 H 7.215318 4.024589 8.804381 2.146265 6.909397 47 H 10.891855 5.076195 13.183336 3.404404 10.994646 48 H 9.318852 5.884798 11.090354 3.404816 8.700825 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750873 4.818765 6.824234 6.056681 6.956149 34 H 7.015390 6.353403 8.221940 7.663015 8.508029 35 H 6.210151 4.757934 7.160898 5.938372 7.045202 36 H 7.669197 6.419490 8.737475 7.657855 8.733882 37 H 6.493510 5.652933 7.607497 6.899581 7.785978 38 H 6.944165 5.172093 7.784630 6.247497 7.483217 39 H 8.780652 6.968217 9.661180 8.040826 9.333623 40 H 11.149553 10.204534 12.379709 11.532003 12.556105 41 H 11.192494 9.447375 12.120995 10.522463 11.817596 42 H 9.263683 8.440802 10.375420 9.645373 10.549597 43 H 2.930442 4.299418 4.259048 5.300302 5.283873 44 H 9.809198 8.158489 10.519560 8.993223 10.147656 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270180 3.313881 0.000000 34 H 9.872131 2.594747 1.778499 0.000000 35 H 8.294537 3.058488 4.278972 4.728823 0.000000 36 H 10.021390 2.493458 4.742651 4.532191 1.775994 37 H 9.104906 2.475120 4.897098 4.856676 1.774472 38 H 8.649754 4.034889 2.569634 3.478565 3.478439 39 H 10.483957 4.302101 4.508538 4.618771 3.515525 40 H 13.915342 4.512832 6.141363 4.679017 6.467923 41 H 12.962916 5.792886 6.572439 6.160345 5.545476 42 H 11.829368 4.755458 3.633470 2.541232 6.740814 43 H 6.623980 5.157244 4.670333 5.287189 5.937302 44 H 11.132158 6.907458 4.774195 5.187606 7.119977 45 H 4.583850 6.829569 6.007253 7.069156 6.643119 46 H 4.598122 5.586613 4.273142 5.818262 3.954980 47 H 2.675286 8.948477 7.739515 9.080415 8.161423 48 H 2.675750 8.057723 6.506959 8.166085 6.183195 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813988 0.000000 39 H 3.143454 4.684452 2.397746 0.000000 40 H 4.979154 6.186090 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737422 2.494679 4.297680 42 H 6.246842 7.042597 4.523124 5.258037 4.312482 43 H 6.830864 5.624803 6.643519 8.317701 9.353748 44 H 7.182730 8.308136 3.710952 4.566094 6.818808 45 H 7.950137 6.656942 7.497077 9.292695 11.200916 46 H 5.626320 5.096686 4.213142 5.940944 9.436958 47 H 9.706085 8.494159 8.831139 10.722203 13.289948 48 H 7.927353 7.346582 6.302291 8.005908 11.860415 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462232 7.600871 0.000000 44 H 5.546842 4.165933 9.359546 0.000000 45 H 11.636226 9.358113 2.296357 10.332079 0.000000 46 H 8.423861 7.820478 4.765321 7.320232 4.294493 47 H 13.174205 11.229135 4.716385 11.492212 2.455402 48 H 10.457907 10.006290 6.316241 8.899061 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698834012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2277553157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 909. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000002981 -0.000002028 2 9 0.000000325 -0.000002096 -0.000000397 3 9 -0.000000277 0.000001753 0.000000300 4 8 -0.000000231 0.000001538 0.000000577 5 7 0.000000089 -0.000000907 0.000002789 6 7 0.000000105 -0.000000561 -0.000001478 7 7 -0.000000096 0.000000410 0.000003791 8 7 0.000000165 -0.000000655 0.000005096 9 7 -0.000000383 0.000001743 -0.000000316 10 6 -0.000000037 0.000000189 0.000000167 11 6 0.000000015 -0.000000388 -0.000001616 12 6 0.000000237 -0.000001113 0.000001375 13 6 -0.000000117 0.000000580 0.000000150 14 6 -0.000000216 0.000001098 -0.000002827 15 6 0.000000158 -0.000001075 -0.000001685 16 6 0.000000108 -0.000000512 -0.000000124 17 6 -0.000000308 0.000002186 0.000000537 18 6 0.000000203 -0.000001390 -0.000001583 19 6 0.000000051 -0.000000200 -0.000000047 20 6 -0.000000405 0.000002565 0.000000517 21 6 0.000000477 -0.000001553 0.000003817 22 6 0.000000434 -0.000002879 -0.000001918 23 6 -0.000000226 0.000001392 0.000000271 24 6 0.000000095 -0.000000706 -0.000001343 25 6 0.000000037 0.000000555 0.000004960 26 6 0.000000184 -0.000001545 -0.000001752 27 6 -0.000000164 0.000000809 -0.000000646 28 6 0.000000095 -0.000000982 -0.000001330 29 6 -0.000000389 0.000001429 -0.000000502 30 6 -0.000000227 0.000000563 -0.000000801 31 6 0.000000132 0.000001390 -0.000000722 32 1 0.000000195 -0.000001335 -0.000002000 33 1 0.000000230 -0.000001335 0.000001509 34 1 0.000000355 -0.000002355 0.000000922 35 1 -0.000000350 0.000001975 -0.000002472 36 1 -0.000000297 0.000001575 -0.000002793 37 1 -0.000000163 0.000000641 -0.000004033 38 1 -0.000000232 0.000001617 0.000001695 39 1 -0.000000495 0.000003057 0.000000659 40 1 0.000000175 -0.000001121 -0.000000261 41 1 -0.000000603 0.000003803 0.000000761 42 1 0.000000453 -0.000002605 0.000003331 43 1 0.000000593 -0.000003901 -0.000002054 44 1 -0.000000150 0.000001476 0.000005906 45 1 0.000000405 -0.000002706 -0.000002269 46 1 -0.000000229 0.000001485 -0.000000376 47 1 0.000000257 -0.000001576 -0.000001803 48 1 -0.000000404 0.000002647 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001622 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 0.000000084 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 18 110 115 DE= 3.37D-11 DEPred=-7.27D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00309 0.00396 0.00467 0.00550 Eigenvalues --- 0.00699 0.01022 0.01203 0.01498 0.01567 Eigenvalues --- 0.01827 0.01940 0.02017 0.02083 0.02103 Eigenvalues --- 0.02151 0.02170 0.02195 0.02202 0.02210 Eigenvalues --- 0.02212 0.02224 0.02250 0.02260 0.02266 Eigenvalues --- 0.02278 0.02280 0.02291 0.02365 0.02491 Eigenvalues --- 0.02561 0.02748 0.03244 0.04031 0.04223 Eigenvalues --- 0.04985 0.05253 0.05454 0.05618 0.05677 Eigenvalues --- 0.05793 0.05954 0.06643 0.06961 0.07081 Eigenvalues --- 0.07773 0.08484 0.08817 0.09333 0.12427 Eigenvalues --- 0.14586 0.15016 0.15377 0.15845 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16014 0.16015 Eigenvalues --- 0.16037 0.16117 0.16176 0.16408 0.16982 Eigenvalues --- 0.17873 0.19532 0.21866 0.22024 0.22084 Eigenvalues --- 0.22800 0.23037 0.23247 0.24045 0.24218 Eigenvalues --- 0.24585 0.24852 0.24985 0.25046 0.25406 Eigenvalues --- 0.25753 0.25949 0.26683 0.27108 0.27475 Eigenvalues --- 0.28941 0.29607 0.29950 0.31248 0.32308 Eigenvalues --- 0.32827 0.33506 0.33857 0.34518 0.34537 Eigenvalues --- 0.34652 0.34697 0.34779 0.35106 0.35478 Eigenvalues --- 0.35490 0.35518 0.35614 0.35674 0.35724 Eigenvalues --- 0.35780 0.35929 0.36093 0.36296 0.36466 Eigenvalues --- 0.36728 0.40634 0.42025 0.42572 0.43040 Eigenvalues --- 0.43404 0.43960 0.45076 0.45980 0.46663 Eigenvalues --- 0.46779 0.46975 0.47627 0.47818 0.48080 Eigenvalues --- 0.48566 0.49343 0.49622 0.50990 0.52178 Eigenvalues --- 0.52550 0.53594 0.55281 0.56668 0.61295 Eigenvalues --- 0.64224 0.65790 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.94159167D-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: 0.27555 0.72445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 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0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 0.00000 2.25094 A60 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 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-3.13859 D115 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.402400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705538 2.595683 2 9 0 -3.549863 -0.990135 1.769166 3 9 0 -6.992506 -0.954775 -1.395896 4 8 0 -0.814896 0.233606 -1.268208 5 7 0 -2.115219 2.018406 0.699902 6 7 0 1.554681 -1.054362 0.250361 7 7 0 -1.846378 2.725116 -0.422547 8 7 0 -3.654808 3.571697 0.625265 9 7 0 8.629483 0.996606 -1.668680 10 6 0 -1.513365 -0.223577 -0.136423 11 6 0 -0.879281 -1.582876 0.286743 12 6 0 -1.363351 0.816524 1.001554 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818253 -2.562408 -0.889782 15 6 0 0.488379 -1.411239 0.896975 16 6 0 -3.943182 -0.800833 0.488944 17 6 0 -3.470803 -0.251716 -1.767522 18 6 0 2.657452 -0.985970 1.075777 19 6 0 -5.286570 -0.982321 0.210838 20 6 0 -4.810220 -0.423490 -2.099743 21 6 0 -3.199274 2.529231 1.301090 22 6 0 2.415493 -1.303192 2.383777 23 6 0 -5.696058 -0.785857 -1.098643 24 6 0 3.952193 -0.574305 0.499654 25 6 0 -2.796608 3.644123 -0.421159 26 6 0 5.150542 -0.725486 1.208351 27 6 0 3.987694 -0.017281 -0.784467 28 6 0 6.355410 -0.321133 0.656542 29 6 0 5.187298 0.388562 -1.347597 30 6 0 6.376830 0.239175 -0.626059 31 6 0 7.622638 0.657831 -1.202979 32 1 0 -1.531812 -1.999887 1.058737 33 1 0 -0.308648 1.079691 1.102036 34 1 0 -1.729313 0.428586 1.951055 35 1 0 -0.158119 -2.178130 -1.668083 36 1 0 -1.813814 -2.713995 -1.313573 37 1 0 -0.436525 -3.528279 -0.550793 38 1 0 -1.009720 1.181077 -1.368035 39 1 0 -2.757252 0.025046 -2.533757 40 1 0 -5.983813 -1.264682 0.989156 41 1 0 -5.164374 -0.280480 -3.113272 42 1 0 -3.607931 2.119681 2.213445 43 1 0 3.100203 -1.310092 3.218781 44 1 0 -2.865134 4.390459 -1.199298 45 1 0 5.151553 -1.173566 2.195757 46 1 0 3.060965 0.095175 -1.334456 47 1 0 7.278854 -0.442903 1.211012 48 1 0 5.206616 0.821563 -2.341252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072909 3.500407 6.084415 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095127 4.807510 7 N 5.961447 4.637733 6.400910 2.826079 1.353370 8 N 7.157594 4.704236 5.976141 4.774222 2.188291 9 N 9.348761 12.810246 15.745756 9.483610 11.050018 10 C 3.851411 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829814 12 C 3.662639 2.938380 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123560 6.400159 2.821508 5.019270 15 C 1.745436 4.152763 7.837681 3.015304 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245924 9.961517 4.363351 5.652074 19 C 6.540924 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108289 2.353728 4.133501 4.589542 21 C 5.940795 3.567624 5.813832 4.190041 1.340725 22 C 1.715843 6.005100 10.144840 5.112158 5.864794 23 C 7.495833 3.587786 1.340772 4.989368 4.890917 24 C 3.982048 7.620067 11.114149 5.148126 6.601192 25 C 7.097663 5.180856 6.301233 4.034391 2.089026 26 C 4.706722 8.722477 12.421284 6.529905 7.783235 27 C 4.968616 8.017622 11.037098 4.833407 6.602494 28 C 6.080643 9.989992 13.519648 7.444844 8.787883 29 C 6.287033 9.378326 12.253755 6.004719 7.757280 30 C 6.760105 10.285308 13.444602 7.220341 8.777171 31 C 8.191297 11.677938 14.705106 8.448444 10.014888 32 H 2.775942 2.365764 6.077554 3.304109 4.076249 33 H 3.336560 3.903168 7.419749 2.567140 2.075234 34 H 3.342411 2.315223 6.388816 3.352288 2.059571 35 H 4.387235 4.972921 6.948347 2.531349 5.200818 36 H 4.788419 3.935586 5.469961 3.112594 5.151752 37 H 3.828417 4.638670 7.093518 3.848328 5.928572 38 H 5.213355 4.583505 6.352666 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327629 3.852564 40 H 6.947507 2.570584 2.608060 5.835946 5.082160 41 H 8.350633 5.191191 2.597330 4.752526 5.396529 42 H 5.819450 3.141928 5.825373 4.845640 2.128205 43 H 2.452851 6.813746 11.103345 6.151754 6.680141 44 H 8.044373 6.183157 6.756136 4.635478 3.129852 45 H 4.440704 8.713798 12.665939 7.041144 8.076648 46 H 4.896772 7.383320 10.108335 3.878898 5.884752 47 H 6.781881 10.856892 14.516531 8.491937 9.724602 48 H 7.107955 9.841429 12.363966 6.144569 8.018124 6 7 8 9 10 6 N 0.000000 7 N 5.128787 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690381 12.759196 0.000000 10 C 3.201985 2.981200 4.423805 10.330248 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546747 2.429837 3.603241 10.345014 1.548969 13 C 4.651252 3.361884 4.202523 11.777020 1.536031 14 C 3.033965 5.406779 6.925941 10.125857 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546651 16 C 5.508874 4.202348 4.384149 12.882471 2.574553 17 C 5.474631 3.648184 4.514175 12.164909 2.548105 18 C 1.379164 6.025082 7.798712 6.864970 4.409805 19 C 6.841744 5.097175 4.855253 14.181159 3.864371 20 C 6.814172 4.638003 4.972139 13.521394 3.842375 21 C 6.045350 2.199915 1.323249 12.291785 3.533650 22 C 2.313953 6.501252 7.981571 7.766927 4.790919 23 C 7.380049 5.253959 5.111442 14.447258 4.328620 24 C 2.457777 6.734988 8.664385 5.389479 5.513613 25 C 6.438977 1.321936 1.355270 11.794966 4.084960 26 C 3.735790 7.970155 9.815292 4.831764 6.816743 27 C 2.840064 6.456634 8.560137 4.832805 5.542939 28 C 4.873357 8.815520 10.740558 3.509202 7.909231 29 C 4.222725 7.469122 9.602466 3.510193 6.836705 30 C 5.068972 8.593164 10.644495 2.595228 7.918906 31 C 6.470233 9.723425 11.790415 1.159907 9.240183 32 H 3.327751 4.961735 5.978090 10.939365 2.141034 33 H 2.958298 2.719631 4.199309 9.358096 2.164170 34 H 3.984484 3.304807 3.917193 10.987711 2.197616 35 H 2.806593 5.333236 7.109627 9.343495 2.828949 36 H 4.067804 5.511707 6.830686 11.088603 2.770944 37 H 3.275212 6.411636 7.883534 10.193958 3.500334 38 H 3.767299 1.994493 4.084703 9.645655 1.934833 39 H 5.244922 3.546446 4.833607 11.460804 2.712246 40 H 7.577529 5.918595 5.380264 15.024179 4.726070 41 H 7.553716 5.223286 5.576264 13.927968 4.711129 42 H 6.370306 3.227705 2.152409 12.887455 3.924276 43 H 3.356420 7.349207 8.728595 7.731822 5.807144 44 H 7.161170 2.101088 2.150113 11.994365 4.924054 45 H 4.090998 8.427709 10.126004 5.633784 7.124793 46 H 2.470217 5.641824 7.812062 5.650901 4.739344 47 H 5.836342 9.796668 11.662121 3.491277 8.897572 48 H 4.855119 7.553122 9.741062 3.492709 7.149247 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640092 1.394835 3.625706 4.911126 18 C 3.672513 4.406966 5.888880 4.292913 2.217589 19 C 4.448666 4.387792 2.448884 4.865583 5.831362 20 C 4.742549 4.799644 2.438428 4.687726 6.166937 21 C 4.829150 2.528576 3.455770 6.032741 5.411967 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075025 5.074525 2.792690 5.195453 6.528465 24 C 4.940211 5.517365 7.019197 5.351658 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171329 26 C 6.159809 6.697116 8.324842 6.588092 4.722603 27 C 5.223603 5.702525 7.005812 5.439292 4.124994 28 C 7.353197 7.809774 9.421979 7.673062 5.972286 29 C 6.584908 6.972278 8.273935 6.707046 5.509739 30 C 7.536858 7.930502 9.400819 7.725778 6.302171 31 C 8.917548 9.253818 10.702384 9.039727 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623363 34 H 2.745627 1.089025 2.864095 4.224504 3.068256 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754287 39 H 3.750654 3.881729 2.129997 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623021 5.708151 3.422477 5.388865 7.022415 42 H 4.986646 2.864443 3.751615 6.271704 5.565989 43 H 4.950511 5.418663 7.180141 5.814025 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021403 45 H 6.338993 6.915964 8.606229 6.862071 4.846496 46 H 4.579266 5.054885 6.143985 4.723221 3.723811 47 H 8.289087 8.736002 10.413641 8.629529 6.866356 48 H 7.051654 7.371489 8.509385 7.060954 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507465 4.150153 6.834371 4.228056 4.783239 22 C 6.653985 7.279243 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768206 1.475717 9.252277 9.141088 25 C 4.679803 4.176697 7.309265 5.291817 4.839189 26 C 9.122447 9.132791 2.510165 10.487817 10.500070 27 C 8.070584 7.526656 2.483629 9.377309 8.904957 28 C 10.311121 10.121036 3.780564 11.669256 11.501256 29 C 9.388994 8.691893 3.763270 10.677544 10.058604 30 C 10.432042 9.925714 4.269778 11.757013 11.303140 31 C 11.779580 11.144973 5.705075 13.089562 12.511970 32 H 2.752654 3.847536 4.310249 3.981530 4.817570 33 H 4.137885 4.472833 3.614608 5.461304 5.724954 34 H 2.924117 4.162141 4.691565 4.203938 5.160135 35 H 4.569072 3.833385 4.108218 5.591182 4.990705 36 H 3.382819 3.002416 5.356051 4.169239 3.852651 37 H 4.562527 4.628514 4.322240 5.530363 5.582845 38 H 3.997692 2.875659 4.910851 5.046244 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408181 4.635777 7.084798 4.055944 5.149447 43 H 7.571039 8.316340 2.212137 8.915891 9.573273 44 H 5.564338 4.715877 8.036224 6.059588 5.269560 45 H 9.261013 9.534276 2.740454 10.626895 10.874321 46 H 7.292852 6.555294 2.672250 8.557469 7.925290 47 H 11.250937 11.156314 4.655166 12.616703 12.534240 48 H 9.713958 8.762346 4.630497 10.948704 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836945 2.538236 9.782027 0.000000 25 C 2.090758 7.714247 5.337651 8.011826 0.000000 26 C 8.962210 3.032468 11.089391 1.400410 9.214445 27 C 7.904858 3.763396 9.719284 1.400180 7.717813 28 C 9.991597 4.412565 12.187474 2.421604 10.032156 29 C 9.051662 4.946522 10.949369 2.421763 8.671777 30 C 10.032947 5.208666 12.125538 2.794253 9.787116 31 C 11.264381 6.620029 13.397119 4.229573 10.866917 32 H 4.832399 4.221651 4.844492 5.693783 5.970315 33 H 3.239831 3.839523 6.111256 4.610133 3.884120 34 H 2.644986 4.512840 5.148845 5.949106 4.135965 35 H 6.342228 4.879197 5.738593 4.915893 6.512686 36 H 6.020579 5.792047 4.340014 6.411935 6.495226 37 H 6.910548 4.657974 5.956820 5.393538 7.551831 38 H 3.706196 5.655066 5.089515 5.584819 3.186870 39 H 4.601345 7.259728 3.369525 7.387656 4.190745 40 H 4.716432 8.514388 2.161245 9.971983 6.020268 41 H 5.589516 9.419017 2.144021 9.810778 5.315666 42 H 1.080335 6.930131 4.875690 8.206711 3.150129 43 H 7.622424 1.079864 9.812705 2.942944 8.518557 44 H 3.134926 8.552258 5.900721 8.602980 1.080376 45 H 9.178641 2.745574 11.343459 2.162023 9.655654 46 H 7.215353 4.024590 8.804390 2.146265 6.909436 47 H 10.891871 5.076194 13.183340 3.404404 10.994667 48 H 9.318893 5.884798 11.090364 3.404816 8.700874 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750889 4.818796 6.824254 6.056713 6.956177 34 H 7.015404 6.353428 8.221958 7.663042 8.508052 35 H 6.210147 4.757921 7.160893 5.938358 7.045193 36 H 7.669193 6.419480 8.737469 7.657845 8.733874 37 H 6.493501 5.652914 7.607485 6.899560 7.785961 38 H 6.944176 5.172114 7.784645 6.247521 7.483237 39 H 8.780654 6.968222 9.661184 8.040833 9.333629 40 H 11.149558 10.204544 12.379716 11.532014 12.556115 41 H 11.192496 9.447379 12.120998 10.522468 11.817600 42 H 9.263694 8.440829 10.375437 9.645405 10.549623 43 H 2.930441 4.299418 4.259047 5.300302 5.283873 44 H 9.809217 8.158524 10.519586 8.993266 10.147693 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270209 3.313881 0.000000 34 H 9.872156 2.594749 1.778499 0.000000 35 H 8.294527 3.058488 4.278974 4.728825 0.000000 36 H 10.021381 2.493457 4.742652 4.532191 1.775994 37 H 9.104888 2.475120 4.897099 4.856678 1.774472 38 H 8.649777 4.034890 2.569637 3.478565 3.478437 39 H 10.483965 4.302101 4.508540 4.618771 3.515519 40 H 13.915352 4.512836 6.141362 4.679015 6.467923 41 H 12.962921 5.792886 6.572440 6.160344 5.545470 42 H 11.829397 4.755466 3.633466 2.541231 6.740819 43 H 6.623979 5.157245 4.670325 5.287188 5.937305 44 H 11.132201 6.907459 4.774196 5.187606 7.119975 45 H 4.583850 6.829567 6.007261 7.069164 6.643119 46 H 4.598123 5.586614 4.273179 5.818291 3.954962 47 H 2.675286 8.948476 7.739531 9.080431 8.161419 48 H 2.675750 8.057724 6.506996 8.166115 6.183179 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143449 4.684447 2.397746 0.000000 40 H 4.979153 6.186091 6.023262 4.948233 0.000000 41 H 4.515215 6.282281 4.737421 2.494678 4.297680 42 H 6.246850 7.042604 4.523127 5.258049 4.312494 43 H 6.830867 5.624810 6.643514 8.317697 9.353750 44 H 7.182729 8.308135 3.710952 4.566098 6.818805 45 H 7.950136 6.656939 7.497082 9.292695 11.200918 46 H 5.626308 5.096664 4.213168 5.940950 9.436970 47 H 9.706081 8.494149 8.831152 10.722206 13.289954 48 H 7.927341 7.346558 6.302320 8.005916 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462229 7.600862 0.000000 44 H 5.546843 4.165933 9.359538 0.000000 45 H 11.636226 9.358116 2.296357 10.332088 0.000000 46 H 8.423865 7.820511 4.765321 7.320272 4.294493 47 H 13.174207 11.229149 4.716384 11.492236 2.455402 48 H 10.457913 10.006328 6.316241 8.899114 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691711672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270431070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000470 -0.000003239 -0.000002075 2 9 0.000000345 -0.000002078 -0.000000355 3 9 -0.000000261 0.000001796 0.000000323 4 8 -0.000000227 0.000001479 0.000000567 5 7 0.000000087 -0.000000775 0.000002899 6 7 0.000000017 -0.000000196 -0.000001423 7 7 0.000000035 0.000000512 0.000003746 8 7 0.000000164 -0.000000805 0.000005150 9 7 -0.000000292 0.000001848 -0.000000363 10 6 -0.000000014 0.000000144 0.000000119 11 6 -0.000000007 -0.000000285 -0.000001604 12 6 0.000000235 -0.000001218 0.000001370 13 6 -0.000000085 0.000000578 0.000000167 14 6 -0.000000210 0.000001048 -0.000002828 15 6 0.000000171 -0.000001155 -0.000001689 16 6 0.000000087 -0.000000511 -0.000000129 17 6 -0.000000335 0.000002126 0.000000478 18 6 0.000000216 -0.000001400 -0.000001617 19 6 0.000000016 -0.000000171 -0.000000036 20 6 -0.000000384 0.000002581 0.000000521 21 6 0.000000315 -0.000001553 0.000003792 22 6 0.000000416 -0.000002964 -0.000001923 23 6 -0.000000264 0.000001389 0.000000246 24 6 0.000000093 -0.000000699 -0.000001339 25 6 0.000000039 0.000000529 0.000004941 26 6 0.000000226 -0.000001605 -0.000001761 27 6 -0.000000120 0.000000847 -0.000000683 28 6 0.000000118 -0.000000948 -0.000001523 29 6 -0.000000222 0.000001523 -0.000000376 30 6 -0.000000102 0.000000638 -0.000000866 31 6 -0.000000275 0.000001217 -0.000000526 32 1 0.000000177 -0.000001270 -0.000001979 33 1 0.000000236 -0.000001359 0.000001460 34 1 0.000000390 -0.000002335 0.000000939 35 1 -0.000000357 0.000001958 -0.000002459 36 1 -0.000000285 0.000001578 -0.000002781 37 1 -0.000000166 0.000000631 -0.000004020 38 1 -0.000000234 0.000001646 0.000001701 39 1 -0.000000482 0.000003035 0.000000662 40 1 0.000000169 -0.000001089 -0.000000252 41 1 -0.000000600 0.000003794 0.000000765 42 1 0.000000475 -0.000002588 0.000003288 43 1 0.000000605 -0.000003945 -0.000002047 44 1 -0.000000143 0.000001479 0.000005894 45 1 0.000000418 -0.000002786 -0.000002311 46 1 -0.000000259 0.000001529 -0.000000357 47 1 0.000000242 -0.000001639 -0.000001824 48 1 -0.000000437 0.000002707 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000069 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 18 110 116 DE= -4.18D-11 DEPred=-2.40D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00271 0.00302 0.00333 0.00498 0.00669 Eigenvalues --- 0.00781 0.01018 0.01189 0.01532 0.01545 Eigenvalues --- 0.01829 0.01929 0.02017 0.02085 0.02104 Eigenvalues --- 0.02151 0.02172 0.02195 0.02203 0.02210 Eigenvalues --- 0.02213 0.02223 0.02251 0.02259 0.02275 Eigenvalues --- 0.02279 0.02283 0.02295 0.02375 0.02493 Eigenvalues --- 0.02560 0.02746 0.03130 0.04041 0.04267 Eigenvalues --- 0.04982 0.05258 0.05429 0.05617 0.05663 Eigenvalues --- 0.05777 0.06025 0.06632 0.06915 0.07089 Eigenvalues --- 0.07722 0.08545 0.08825 0.09341 0.12473 Eigenvalues --- 0.14604 0.14990 0.15409 0.15840 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16015 Eigenvalues --- 0.16037 0.16117 0.16177 0.16411 0.16894 Eigenvalues --- 0.17706 0.19679 0.21820 0.22029 0.22341 Eigenvalues --- 0.22792 0.23128 0.23255 0.23963 0.24227 Eigenvalues --- 0.24571 0.24865 0.24978 0.25047 0.25343 Eigenvalues --- 0.25710 0.25955 0.26465 0.27159 0.27617 Eigenvalues --- 0.28922 0.29707 0.29937 0.31401 0.32326 Eigenvalues --- 0.32924 0.33730 0.33804 0.34524 0.34535 Eigenvalues --- 0.34669 0.34686 0.34796 0.35121 0.35454 Eigenvalues --- 0.35490 0.35524 0.35623 0.35650 0.35707 Eigenvalues --- 0.35787 0.35923 0.36089 0.36375 0.36482 Eigenvalues --- 0.36734 0.40795 0.42078 0.42557 0.43025 Eigenvalues --- 0.43435 0.43993 0.45211 0.45973 0.46707 Eigenvalues --- 0.46923 0.47229 0.47599 0.47907 0.48050 Eigenvalues --- 0.48544 0.49383 0.50033 0.51166 0.52231 Eigenvalues --- 0.52529 0.53515 0.55060 0.56681 0.61662 Eigenvalues --- 0.64397 0.65915 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.13044757D-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= 2.71202447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000040 0.000004 NO Predicted change in Energy=-3.243071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705579 2.595682 2 9 0 -3.549860 -0.990100 1.769179 3 9 0 -6.992512 -0.954752 -1.395873 4 8 0 -0.814892 0.233576 -1.268220 5 7 0 -2.115189 2.018406 0.699881 6 7 0 1.554673 -1.054372 0.250365 7 7 0 -1.846343 2.725107 -0.422573 8 7 0 -3.654779 3.571696 0.625224 9 7 0 8.629454 0.996681 -1.668660 10 6 0 -1.513360 -0.223589 -0.136427 11 6 0 -0.879287 -1.582890 0.286749 12 6 0 -1.363331 0.816520 1.001540 13 6 0 -2.998598 -0.432832 -0.467601 14 6 0 -0.818266 -2.562432 -0.889768 15 6 0 0.488374 -1.411259 0.896979 16 6 0 -3.943181 -0.800813 0.488955 17 6 0 -3.470803 -0.251733 -1.767520 18 6 0 2.657446 -0.985988 1.075778 19 6 0 -5.286571 -0.982292 0.210856 20 6 0 -4.810223 -0.423499 -2.099735 21 6 0 -3.199246 2.529236 1.301060 22 6 0 2.415493 -1.303226 2.383776 23 6 0 -5.696062 -0.785843 -1.098627 24 6 0 3.952183 -0.574307 0.499658 25 6 0 -2.796574 3.644115 -0.421197 26 6 0 5.150541 -0.725530 1.208332 27 6 0 3.987671 -0.017223 -0.784437 28 6 0 6.355404 -0.321158 0.656526 29 6 0 5.187269 0.388640 -1.347564 30 6 0 6.376810 0.239212 -0.626048 31 6 0 7.622613 0.657888 -1.202963 32 1 0 -1.531822 -1.999889 1.058746 33 1 0 -0.308624 1.079678 1.102013 34 1 0 -1.729290 0.428594 1.951047 35 1 0 -0.158126 -2.178168 -1.668070 36 1 0 -1.813828 -2.714013 -1.313559 37 1 0 -0.436549 -3.528304 -0.550768 38 1 0 -1.009710 1.181047 -1.368056 39 1 0 -2.757252 0.025011 -2.533761 40 1 0 -5.983816 -1.264634 0.989179 41 1 0 -5.164378 -0.280501 -3.113266 42 1 0 -3.607906 2.119693 2.213417 43 1 0 3.100206 -1.310131 3.218777 44 1 0 -2.865096 4.390443 -1.199342 45 1 0 5.151561 -1.173660 2.195716 46 1 0 3.060935 0.095264 -1.334408 47 1 0 7.278854 -0.442961 1.210978 48 1 0 5.206577 0.821688 -2.341198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447313 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601469 4.266524 6.292170 0.000000 5 N 5.072931 3.500399 6.084418 2.958008 0.000000 6 N 2.560174 5.326085 8.704849 3.095117 4.807486 7 N 5.961470 4.637727 6.400917 2.826082 1.353370 8 N 7.157618 4.704214 5.976122 4.774216 2.188292 9 N 9.348759 12.810220 15.745740 9.483583 11.049944 10 C 3.851423 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111423 6.371600 2.391991 3.829813 12 C 3.662660 2.938377 6.369669 2.406745 1.449420 13 C 5.013803 2.370152 4.133453 2.419435 2.855170 14 C 3.921309 4.123570 6.400163 2.821507 5.019270 15 C 1.745436 4.152763 7.837679 3.015306 4.310451 16 C 5.233191 1.352592 3.588132 3.734143 3.366607 17 C 6.249753 3.613817 3.610372 2.745668 3.616531 18 C 2.534640 6.245916 9.961512 4.363347 5.652055 19 C 6.540928 2.333366 2.343623 4.864352 4.393291 20 C 7.397923 4.108289 2.353728 4.133501 4.589549 21 C 5.940817 3.567604 5.813819 4.190036 1.340725 22 C 1.715843 6.005099 10.144838 5.112164 5.864795 23 C 7.495837 3.587787 1.340772 4.989368 4.890920 24 C 3.982047 7.620054 11.114141 5.148114 6.601156 25 C 7.097687 5.180843 6.301227 4.034388 2.089026 26 C 4.706723 8.722472 12.421278 6.529899 7.783221 27 C 4.968613 8.017594 11.037084 4.833379 6.602415 28 C 6.080644 9.989982 13.519639 7.444832 8.787855 29 C 6.287030 9.378296 12.253738 6.004688 7.757194 30 C 6.760104 10.285286 13.444588 7.220318 8.777111 31 C 8.191296 11.677913 14.705091 8.448419 10.014820 32 H 2.775942 2.365769 6.077549 3.304108 4.076248 33 H 3.336587 3.903166 7.419751 2.567138 2.075234 34 H 3.342428 2.315221 6.388821 3.352288 2.059572 35 H 4.387223 4.972931 6.948357 2.531349 5.200819 36 H 4.788411 3.935601 5.469967 3.112589 5.151753 37 H 3.828396 4.638678 7.093519 3.848327 5.928571 38 H 5.213374 4.583501 6.352663 0.972431 2.489903 39 H 6.456336 4.491544 4.493568 2.327629 3.852573 40 H 6.947512 2.570585 2.608059 5.835946 5.082157 41 H 8.350636 5.191191 2.597330 4.752526 5.396538 42 H 5.819470 3.141899 5.825354 4.845633 2.128204 43 H 2.452851 6.813746 11.103344 6.151761 6.680145 44 H 8.044397 6.183144 6.756131 4.635475 3.129852 45 H 4.440707 8.713803 12.665936 7.041145 8.076661 46 H 4.896766 7.383284 10.108318 3.878858 5.884647 47 H 6.781884 10.856888 14.516525 8.491929 9.724587 48 H 7.107951 9.841391 12.363946 6.144530 8.018015 6 7 8 9 10 6 N 0.000000 7 N 5.128764 0.000000 8 N 6.977063 2.255001 0.000000 9 N 7.611965 10.690300 12.759114 0.000000 10 C 3.201974 2.981203 4.423797 10.330222 0.000000 11 C 2.490947 4.471820 5.864100 10.044599 1.558469 12 C 3.546723 2.429837 3.603241 10.344959 1.548970 13 C 4.651244 3.361889 4.202509 11.776997 1.536031 14 C 3.033973 5.406782 6.925932 10.125877 2.553598 15 C 1.297101 4.929670 6.486093 8.868927 2.546650 16 C 5.508867 4.202348 4.384129 12.882448 2.574553 17 C 5.474623 3.648196 4.514165 12.164890 2.548105 18 C 1.379164 6.025065 7.798697 6.864969 4.409798 19 C 6.841738 5.097177 4.855230 14.181138 3.864371 20 C 6.814167 4.638014 4.972126 13.521378 3.842375 21 C 6.045325 2.199915 1.323249 12.291709 3.533643 22 C 2.313953 6.501255 7.981577 7.766925 4.790921 23 C 7.380043 5.253966 5.111423 14.447240 4.328620 24 C 2.457776 6.734950 8.664351 5.389478 5.513599 25 C 6.438954 1.321936 1.355270 11.794880 4.084956 26 C 3.735787 7.970140 9.815285 4.831763 6.816736 27 C 2.840066 6.456550 8.560054 4.832805 5.542910 28 C 4.873355 8.815489 10.740533 3.509201 7.909219 29 C 4.222726 7.469029 9.602372 3.510193 6.836674 30 C 5.068971 8.593098 10.644431 2.595227 7.918882 31 C 6.470231 9.723350 11.790340 1.159907 9.240157 32 H 3.327753 4.961736 5.978081 10.939366 2.141033 33 H 2.958268 2.719629 4.199313 9.358032 2.164169 34 H 3.984460 3.304807 3.917194 10.987656 2.197617 35 H 2.806598 5.333240 7.109621 9.343513 2.828951 36 H 4.067809 5.511710 6.830675 11.088620 2.770944 37 H 3.275228 6.411639 7.883525 10.193998 3.500334 38 H 3.767287 1.994496 4.084698 9.645613 1.934832 39 H 5.244914 3.546462 4.833604 11.460786 2.712246 40 H 7.577524 5.918595 5.380239 15.024158 4.726070 41 H 7.553710 5.223300 5.576255 13.927954 4.711129 42 H 6.370281 3.227704 2.152410 12.887384 3.924266 43 H 3.356420 7.349213 8.728607 7.731818 5.807148 44 H 7.161147 2.101088 2.150114 11.994272 4.924051 45 H 4.090993 8.427721 10.126029 5.633784 7.124795 46 H 2.470222 5.641710 7.811949 5.650901 4.739304 47 H 5.836339 9.796651 11.662114 3.491275 8.897565 48 H 4.855122 7.553000 9.740936 3.492709 7.149208 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528509 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507426 2.898748 3.870190 2.494989 0.000000 16 C 3.168592 3.087741 1.393788 3.843081 4.491972 17 C 3.564822 3.640096 1.394835 3.625704 4.911124 18 C 3.672512 4.406948 5.888874 4.292916 2.217589 19 C 4.448666 4.387793 2.448884 4.865590 5.831361 20 C 4.742546 4.799648 2.438428 4.687726 6.166935 21 C 4.829142 2.528576 3.455759 6.032734 5.411961 22 C 3.915522 4.547902 6.180641 4.770627 2.436396 23 C 5.075024 5.074528 2.792690 5.195458 6.528463 24 C 4.940210 5.517334 7.019186 5.351667 3.585572 25 C 5.612375 3.474717 4.082213 6.531040 6.171327 26 C 6.159806 6.697104 8.324836 6.588087 4.722601 27 C 5.223604 5.702461 7.005789 5.439322 4.124994 28 C 7.353194 7.809751 9.421969 7.673062 5.972285 29 C 6.584908 6.972211 8.273910 6.707076 5.509739 30 C 7.536856 7.930454 9.400800 7.725793 6.302170 31 C 8.917546 9.253766 10.702362 9.039745 7.719358 32 H 1.093467 2.822025 2.633788 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182331 2.623359 34 H 2.745626 1.089025 2.864098 4.224504 3.068249 35 H 2.166967 4.188972 3.543389 1.090504 2.754194 36 H 2.171127 4.245857 2.706126 1.092574 3.447286 37 H 2.163813 4.705962 4.019075 1.092491 2.726414 38 H 3.224087 2.423410 2.714977 3.778763 3.754290 39 H 3.750650 3.881734 2.129997 3.627291 4.936288 40 H 5.162452 5.067568 3.424270 5.647798 6.474507 41 H 5.623017 5.708156 3.422477 5.388863 7.022413 42 H 4.986635 2.864441 3.751599 6.271694 5.565980 43 H 4.950511 5.418666 7.180143 5.814020 3.496090 44 H 6.467814 4.457815 4.880292 7.254504 7.021401 45 H 6.338987 6.915973 8.606229 6.862051 4.846492 46 H 4.579269 5.054799 6.143955 4.723268 3.723811 47 H 8.289084 8.735990 10.413634 8.629522 6.866354 48 H 7.051656 7.371405 8.509354 7.060996 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795507 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507447 4.150147 6.834354 4.228038 4.783231 22 C 6.653984 7.279243 1.367493 8.009143 8.549079 23 C 2.365001 2.384212 8.634187 1.386009 1.384998 24 C 7.898620 7.768197 1.475717 9.252267 9.141080 25 C 4.679794 4.176698 7.309249 5.291807 4.839189 26 C 9.122442 9.132784 2.510165 10.487812 10.500064 27 C 8.070562 7.526639 2.483628 9.377289 8.904943 28 C 10.311111 10.121027 3.780564 11.669247 11.501247 29 C 9.388969 8.691873 3.763269 10.677521 10.058587 30 C 10.432023 9.925698 4.269777 11.756996 11.303125 31 C 11.779558 11.144955 5.705074 13.089542 12.511954 32 H 2.752653 3.847529 4.310250 3.981528 4.817563 33 H 4.137885 4.472835 3.614587 5.461304 5.724956 34 H 2.924119 4.162146 4.691544 4.203941 5.160140 35 H 4.569081 3.833389 4.108217 5.591192 4.990711 36 H 3.382830 3.002411 5.356052 4.169250 3.852649 37 H 4.562532 4.628509 4.322248 5.530367 5.582843 38 H 3.997689 2.875658 4.910846 5.046240 4.189727 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409724 41 H 3.839016 2.163343 8.900940 3.399592 1.083106 42 H 3.408157 4.635765 7.084780 4.055919 5.149434 43 H 7.571040 8.316341 2.212137 8.915891 9.573274 44 H 5.564329 4.715879 8.036210 6.059578 5.269560 45 H 9.261014 9.534273 2.740454 10.626895 10.874317 46 H 7.292822 6.555272 2.672248 8.557443 7.925273 47 H 11.250932 11.156306 4.655166 12.616697 12.534232 48 H 9.713926 8.762322 4.630496 10.948676 10.096785 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.793990 8.842632 0.000000 24 C 7.836911 2.538235 9.782019 0.000000 25 C 2.090758 7.714253 5.337646 8.011790 0.000000 26 C 8.962201 3.032472 11.089386 1.400410 9.214434 27 C 7.904779 3.763392 9.719268 1.400180 7.717727 28 C 9.991572 4.412567 12.187466 2.421603 10.032127 29 C 9.051575 4.946519 10.949350 2.421763 8.671679 30 C 10.032887 5.208664 12.125523 2.794252 9.787048 31 C 11.264311 6.620027 13.397102 4.229572 10.866838 32 H 4.832391 4.221652 4.844487 5.693785 5.970311 33 H 3.239836 3.839526 6.111258 4.610095 3.884121 34 H 2.644986 4.512835 5.148850 5.949073 4.135965 35 H 6.342223 4.879190 5.738603 4.915899 6.512685 36 H 6.020572 5.792043 4.340020 6.411941 6.495221 37 H 6.910540 4.657968 5.956821 5.393558 7.551827 38 H 3.706193 5.655075 5.089513 5.584802 3.186868 39 H 4.601343 7.259730 3.369525 7.387648 4.190750 40 H 4.716413 8.514387 2.161245 9.971974 6.020256 41 H 5.589512 9.419017 2.144021 9.810771 5.315669 42 H 1.080335 6.930132 4.875671 8.206677 3.150129 43 H 7.622433 1.079864 9.812705 2.942942 8.518567 44 H 3.134926 8.552265 5.900716 8.602944 1.080376 45 H 9.178662 2.745582 11.343457 2.162023 9.655674 46 H 7.215246 4.024582 8.804370 2.146265 6.909320 47 H 10.891862 5.076199 13.183334 3.404404 10.994655 48 H 9.318779 5.884793 11.090342 3.404816 8.700743 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147609 8.073925 7.526061 8.390386 33 H 5.750875 4.818718 6.824227 6.056633 6.956120 34 H 7.015390 6.353367 8.221933 7.662977 8.508004 35 H 6.210136 4.757954 7.160888 5.938390 7.045206 36 H 7.669187 6.419504 8.737468 7.657870 8.733886 37 H 6.493500 5.652965 7.607495 6.899614 7.785994 38 H 6.944171 5.172068 7.784630 6.247470 7.483202 39 H 8.780647 6.968207 9.661173 8.040815 9.333614 40 H 11.149554 10.204524 12.379708 11.531992 12.556098 41 H 11.192489 9.447368 12.120989 10.522455 11.817588 42 H 9.263686 8.440754 10.375414 9.645322 10.549565 43 H 2.930447 4.299411 4.259051 5.300295 5.283870 44 H 9.809206 8.158437 10.519556 8.993163 10.147622 45 H 1.084319 3.401955 2.131925 3.872582 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270148 3.313883 0.000000 34 H 9.872104 2.594750 1.778499 0.000000 35 H 8.294542 3.058488 4.278968 4.728823 0.000000 36 H 10.021395 2.493458 4.742649 4.532194 1.775994 37 H 9.104925 2.475118 4.897096 4.856676 1.774472 38 H 8.649737 4.034889 2.569638 3.478567 3.478437 39 H 10.483947 4.302094 4.508543 4.618776 3.515518 40 H 13.915333 4.512836 6.141362 4.679018 6.467935 41 H 12.962907 5.792879 6.572443 6.160350 5.545475 42 H 11.829331 4.755454 3.633471 2.541230 6.740810 43 H 6.623976 5.157246 4.670332 5.287186 5.937297 44 H 11.132117 6.907455 4.774197 5.187606 7.119975 45 H 4.583851 6.829566 6.007274 7.069171 6.643091 46 H 4.598122 5.586616 4.273072 5.818211 3.955019 47 H 2.675285 8.948476 7.739518 9.080417 8.161406 48 H 2.675750 8.057726 6.506897 8.166036 6.183226 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977571 4.813986 0.000000 39 H 3.143437 4.684439 2.397747 0.000000 40 H 4.979167 6.186098 6.023259 4.948233 0.000000 41 H 4.515209 6.282276 4.737420 2.494678 4.297680 42 H 6.246839 7.042591 4.523121 5.258042 4.312467 43 H 6.830863 5.624802 6.643525 8.317699 9.353750 44 H 7.182723 8.308132 3.710949 4.566104 6.818793 45 H 7.950116 6.656914 7.497091 9.292690 11.200921 46 H 5.626347 5.096738 4.213099 5.940932 9.436943 47 H 9.706072 8.494148 8.831145 10.722197 13.289950 48 H 7.927378 7.346629 6.302252 8.005895 11.860399 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462230 7.600869 0.000000 44 H 5.546848 4.165934 9.359549 0.000000 45 H 11.636220 9.358138 2.296375 10.332108 0.000000 46 H 8.423853 7.820410 4.765310 7.320153 4.294493 47 H 13.174199 11.229142 4.716391 11.492222 2.455404 48 H 10.457898 10.006221 6.316232 8.898975 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833526 0.0627590 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2707774308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2286493088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2764 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000314 -0.000002955 -0.000002191 2 9 0.000000331 -0.000002113 -0.000000267 3 9 -0.000000477 0.000001761 0.000000226 4 8 -0.000000391 0.000001558 0.000000482 5 7 -0.000000249 -0.000000557 0.000003016 6 7 -0.000000230 -0.000000581 -0.000001165 7 7 0.000000051 0.000000388 0.000003500 8 7 0.000000554 -0.000000699 0.000005190 9 7 -0.000000635 0.000001669 -0.000000228 10 6 0.000000070 0.000000015 0.000000330 11 6 0.000000141 -0.000000301 -0.000001691 12 6 0.000000345 -0.000001264 0.000001118 13 6 -0.000000146 0.000000623 0.000000123 14 6 -0.000000258 0.000001025 -0.000002854 15 6 0.000000357 -0.000001097 -0.000001734 16 6 0.000000422 -0.000000455 -0.000000053 17 6 -0.000000381 0.000002271 0.000000416 18 6 0.000000242 -0.000001042 -0.000001460 19 6 -0.000000451 -0.000000187 -0.000000427 20 6 -0.000000430 0.000002521 0.000000526 21 6 0.000000317 -0.000001695 0.000003596 22 6 0.000000568 -0.000003142 -0.000001934 23 6 0.000000190 0.000001387 0.000000571 24 6 0.000000204 -0.000000802 -0.000001324 25 6 -0.000000080 0.000000386 0.000005152 26 6 0.000000214 -0.000001443 -0.000001939 27 6 -0.000000179 0.000000872 -0.000000692 28 6 -0.000000178 -0.000000963 -0.000001578 29 6 -0.000000118 0.000001374 -0.000000236 30 6 -0.000000184 0.000000597 -0.000000844 31 6 0.000000309 0.000001457 -0.000000756 32 1 0.000000210 -0.000001350 -0.000001889 33 1 0.000000266 -0.000001303 0.000001475 34 1 0.000000295 -0.000002318 0.000000946 35 1 -0.000000399 0.000001950 -0.000002394 36 1 -0.000000357 0.000001544 -0.000002837 37 1 -0.000000143 0.000000613 -0.000004088 38 1 -0.000000118 0.000001747 0.000001711 39 1 -0.000000458 0.000003060 0.000000675 40 1 0.000000277 -0.000001118 -0.000000219 41 1 -0.000000595 0.000003803 0.000000799 42 1 0.000000338 -0.000002540 0.000003361 43 1 0.000000656 -0.000003958 -0.000002076 44 1 -0.000000182 0.000001476 0.000005932 45 1 0.000000389 -0.000002781 -0.000002152 46 1 -0.000000269 0.000001495 -0.000000395 47 1 0.000000269 -0.000001600 -0.000001778 48 1 -0.000000419 0.000002673 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000081 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 18 110 117 DE= 3.73D-11 DEPred=-3.24D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00261 0.00309 0.00420 0.00476 0.00664 Eigenvalues --- 0.00727 0.01015 0.01196 0.01522 0.01550 Eigenvalues --- 0.01823 0.01919 0.02019 0.02083 0.02103 Eigenvalues --- 0.02151 0.02171 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02225 0.02250 0.02260 0.02270 Eigenvalues --- 0.02279 0.02282 0.02294 0.02381 0.02493 Eigenvalues --- 0.02561 0.02745 0.03184 0.04034 0.04310 Eigenvalues --- 0.04991 0.05270 0.05432 0.05617 0.05662 Eigenvalues --- 0.05762 0.06023 0.06652 0.06943 0.07093 Eigenvalues --- 0.07733 0.08533 0.08843 0.09342 0.12469 Eigenvalues --- 0.14642 0.15238 0.15398 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16037 0.16122 0.16177 0.16410 0.16959 Eigenvalues --- 0.17835 0.19786 0.21842 0.22021 0.22336 Eigenvalues --- 0.22810 0.23128 0.23255 0.24031 0.24239 Eigenvalues --- 0.24582 0.24865 0.24980 0.25042 0.25342 Eigenvalues --- 0.25741 0.25954 0.26516 0.27138 0.27612 Eigenvalues --- 0.28938 0.29704 0.30005 0.31400 0.32319 Eigenvalues --- 0.32980 0.33731 0.33817 0.34525 0.34535 Eigenvalues --- 0.34674 0.34688 0.34799 0.35120 0.35457 Eigenvalues --- 0.35490 0.35526 0.35623 0.35660 0.35705 Eigenvalues --- 0.35791 0.35920 0.36089 0.36367 0.36483 Eigenvalues --- 0.36678 0.40760 0.42057 0.42584 0.43037 Eigenvalues --- 0.43420 0.43966 0.45135 0.46019 0.46719 Eigenvalues --- 0.46933 0.47191 0.47622 0.47937 0.48060 Eigenvalues --- 0.48517 0.49385 0.50015 0.51068 0.52232 Eigenvalues --- 0.52554 0.53549 0.55162 0.56681 0.61649 Eigenvalues --- 0.64435 0.65903 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.96084981D-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= 2.60685378D-03 Quartic linear search produced a step of -0.80583. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89810 -0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 -0.00000 -0.00000 -0.00001 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00539 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00000 0.00000 -2.84103 D6 -0.75541 0.00000 0.00000 0.00000 0.00001 -0.75541 D7 1.35832 -0.00000 0.00000 0.00000 0.00000 1.35833 D8 3.03713 0.00000 0.00001 0.00001 0.00001 3.03715 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01015 D10 -1.02876 0.00000 0.00000 0.00000 0.00001 -1.02875 D11 1.05700 0.00000 0.00001 0.00000 0.00001 1.05701 D12 3.12069 0.00000 0.00000 0.00000 0.00001 3.12070 D13 1.97174 0.00000 0.00001 0.00001 0.00003 1.97176 D14 -2.22569 0.00000 0.00001 0.00001 0.00003 -2.22566 D15 -0.16200 0.00000 0.00001 0.00002 0.00003 -0.16197 D16 -0.01635 -0.00000 -0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02862 -0.00000 -0.00001 -0.00001 -0.00002 -3.02864 D19 0.11915 -0.00000 -0.00001 -0.00001 -0.00002 0.11913 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12645 -0.00000 -0.00000 0.00000 -0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D29 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 -0.00000 0.00000 -0.00000 -0.91780 D31 1.25300 0.00000 -0.00000 0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 -0.00000 0.00000 -0.00000 -2.98440 D33 -2.98849 -0.00000 -0.00000 0.00000 -0.00000 -2.98849 D34 -0.81768 0.00000 -0.00000 0.00000 -0.00000 -0.81769 D35 1.22810 -0.00000 -0.00000 0.00000 -0.00000 1.22809 D36 1.17815 -0.00000 -0.00000 0.00000 -0.00000 1.17815 D37 -2.93423 0.00000 -0.00000 0.00000 -0.00000 -2.93424 D38 -0.88845 0.00000 -0.00000 0.00000 -0.00000 -0.88846 D39 1.23165 -0.00000 -0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 -0.00000 -0.00000 -0.00000 -0.00001 -0.85245 D41 -2.95948 -0.00000 -0.00000 -0.00001 -0.00001 -2.95949 D42 -2.99692 0.00000 -0.00000 -0.00000 -0.00000 -2.99693 D43 1.20218 0.00000 -0.00000 -0.00000 -0.00001 1.20217 D44 -0.90487 0.00000 -0.00000 -0.00001 -0.00001 -0.90487 D45 -0.88696 0.00000 -0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 0.00000 -0.00000 -0.00000 -0.00001 -2.97105 D47 1.20510 0.00000 -0.00000 -0.00000 -0.00001 1.20509 D48 -3.06856 0.00000 -0.00000 0.00000 -0.00000 -3.06856 D49 0.06725 0.00000 -0.00000 -0.00000 -0.00001 0.06725 D50 1.15203 -0.00000 -0.00000 0.00000 -0.00000 1.15203 D51 -1.99535 -0.00000 -0.00000 -0.00000 -0.00001 -1.99535 D52 -0.96662 -0.00000 -0.00000 0.00000 -0.00000 -0.96662 D53 2.16919 -0.00000 -0.00001 -0.00000 -0.00001 2.16918 D54 1.11849 0.00000 -0.00000 -0.00000 -0.00001 1.11849 D55 -0.98368 0.00000 -0.00000 -0.00000 -0.00001 -0.98368 D56 -3.07179 -0.00000 -0.00000 -0.00000 -0.00001 -3.07179 D57 -1.07165 -0.00000 -0.00000 -0.00000 -0.00001 -1.07166 D58 3.10936 -0.00000 -0.00000 -0.00000 -0.00001 3.10935 D59 1.02125 -0.00000 -0.00000 -0.00000 -0.00001 1.02124 D60 -3.12379 0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 -0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 -0.00000 -0.00000 -0.00000 -1.03089 D63 1.93039 -0.00000 -0.00002 0.00001 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0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 -0.00003 -0.00002 -0.00005 -2.92714 D90 0.21617 -0.00000 -0.00003 -0.00002 -0.00004 0.21613 D91 0.22936 -0.00000 -0.00003 -0.00002 -0.00005 0.22931 D92 -2.91056 -0.00000 -0.00003 -0.00002 -0.00005 -2.91061 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.032593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705569 2.595679 2 9 0 -3.549862 -0.990130 1.769170 3 9 0 -6.992511 -0.954759 -1.395885 4 8 0 -0.814896 0.233592 -1.268213 5 7 0 -2.115207 2.018403 0.699892 6 7 0 1.554677 -1.054366 0.250363 7 7 0 -1.846362 2.725108 -0.422561 8 7 0 -3.654781 3.571709 0.625254 9 7 0 8.629466 0.996648 -1.668672 10 6 0 -1.513364 -0.223585 -0.136425 11 6 0 -0.879284 -1.582884 0.286743 12 6 0 -1.363346 0.816518 1.001549 13 6 0 -2.998601 -0.432833 -0.467603 14 6 0 -0.818258 -2.562418 -0.889781 15 6 0 0.488376 -1.411251 0.896975 16 6 0 -3.943183 -0.800829 0.488948 17 6 0 -3.470806 -0.251720 -1.767520 18 6 0 2.657449 -0.985982 1.075777 19 6 0 -5.286572 -0.982311 0.210845 20 6 0 -4.810223 -0.423488 -2.099738 21 6 0 -3.199254 2.529242 1.301082 22 6 0 2.415495 -1.303222 2.383774 23 6 0 -5.696062 -0.785848 -1.098636 24 6 0 3.952188 -0.574307 0.499656 25 6 0 -2.796584 3.644124 -0.421173 26 6 0 5.150538 -0.725482 1.208352 27 6 0 3.987686 -0.017279 -0.784463 28 6 0 6.355404 -0.321119 0.656544 29 6 0 5.187286 0.388576 -1.347592 30 6 0 6.376820 0.239195 -0.626054 31 6 0 7.622624 0.657862 -1.202972 32 1 0 -1.531815 -1.999894 1.058738 33 1 0 -0.308641 1.079680 1.102033 34 1 0 -1.729312 0.428585 1.951051 35 1 0 -0.158124 -2.178142 -1.668083 36 1 0 -1.813820 -2.714005 -1.313570 37 1 0 -0.436530 -3.528289 -0.550790 38 1 0 -1.009716 1.181063 -1.368042 39 1 0 -2.757254 0.025036 -2.533757 40 1 0 -5.983815 -1.264665 0.989166 41 1 0 -5.164379 -0.280479 -3.113267 42 1 0 -3.607912 2.119699 2.213440 43 1 0 3.100206 -1.310131 3.218776 44 1 0 -2.865105 4.390457 -1.199315 45 1 0 5.151553 -1.173565 2.195757 46 1 0 3.060956 0.095173 -1.334452 47 1 0 7.278848 -0.442884 1.211014 48 1 0 5.206601 0.821581 -2.341245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601464 4.266525 6.292171 0.000000 5 N 5.072926 3.500409 6.084412 2.958006 0.000000 6 N 2.560173 5.326089 8.704853 3.095122 4.807498 7 N 5.961462 4.637735 6.400908 2.826075 1.353370 8 N 7.157612 4.704246 5.976150 4.774222 2.188291 9 N 9.348761 12.810234 15.745748 9.483596 11.049982 10 C 3.851419 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111421 6.371603 2.391990 3.829814 12 C 3.662655 2.938380 6.369664 2.406745 1.449421 13 C 5.013801 2.370152 4.133453 2.419435 2.855168 14 C 3.921313 4.123563 6.400165 2.821505 5.019269 15 C 1.745436 4.152763 7.837683 3.015304 4.310454 16 C 5.233189 1.352592 3.588132 3.734143 3.366610 17 C 6.249753 3.613817 3.610372 2.745668 3.616522 18 C 2.534641 6.245921 9.961517 4.363350 5.652068 19 C 6.540928 2.333366 2.343623 4.864352 4.393291 20 C 7.397924 4.108290 2.353728 4.133501 4.589540 21 C 5.940813 3.567634 5.813837 4.190042 1.340725 22 C 1.715843 6.005102 10.144842 5.112164 5.864803 23 C 7.495837 3.587786 1.340772 4.989368 4.890915 24 C 3.982048 7.620062 11.114147 5.148121 6.601177 25 C 7.097680 5.180863 6.301238 4.034389 2.089026 26 C 4.706723 8.722473 12.421283 6.529900 7.783219 27 C 4.968616 8.017613 11.037094 4.833398 6.602471 28 C 6.080644 9.989986 13.519645 7.444836 8.787861 29 C 6.287032 9.378315 12.253748 6.004707 7.757251 30 C 6.760106 10.285298 13.444597 7.220330 8.777143 31 C 8.191298 11.677927 14.705099 8.448432 10.014855 32 H 2.775941 2.365766 6.077555 3.304109 4.076252 33 H 3.336575 3.903165 7.419748 2.567143 2.075235 34 H 3.342431 2.315219 6.388809 3.352288 2.059571 35 H 4.387230 4.972923 6.948352 2.531344 5.200814 36 H 4.788413 3.935591 5.469970 3.112593 5.151752 37 H 3.828403 4.638675 7.093527 3.848324 5.928571 38 H 5.213366 4.583505 6.352665 0.972432 2.489899 39 H 6.456336 4.491545 4.493568 2.327629 3.852561 40 H 6.947510 2.570584 2.608060 5.835946 5.082160 41 H 8.350637 5.191191 2.597330 4.752526 5.396526 42 H 5.819469 3.141939 5.825378 4.845642 2.128205 43 H 2.452851 6.813749 11.103348 6.151762 6.680154 44 H 8.044389 6.183164 6.756142 4.635476 3.129852 45 H 4.440705 8.713797 12.665941 7.041142 8.076638 46 H 4.896771 7.383310 10.108329 3.878888 5.884729 47 H 6.781882 10.856887 14.516530 8.491930 9.724580 48 H 7.107954 9.841416 12.363957 6.144555 8.018090 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611965 10.690339 12.759145 0.000000 10 C 3.201980 2.981199 4.423808 10.330235 0.000000 11 C 2.490947 4.471817 5.864112 10.044599 1.558469 12 C 3.546737 2.429837 3.603242 10.344991 1.548969 13 C 4.651249 3.361885 4.202531 11.777009 1.536031 14 C 3.033969 5.406776 6.925945 10.125864 2.553597 15 C 1.297101 4.929669 6.486099 8.868927 2.546651 16 C 5.508871 4.202349 4.384159 12.882459 2.574553 17 C 5.474629 3.648183 4.514181 12.164899 2.548105 18 C 1.379164 6.025074 7.798703 6.864970 4.409804 19 C 6.841742 5.097176 4.855263 14.181149 3.864371 20 C 6.814172 4.638001 4.972146 13.521386 3.842375 21 C 6.045338 2.199915 1.323249 12.291741 3.533653 22 C 2.313953 6.501259 7.981578 7.766928 4.790923 23 C 7.380048 5.253958 5.111451 14.447249 4.328620 24 C 2.457776 6.734969 8.664364 5.389479 5.513607 25 C 6.438962 1.321936 1.355270 11.794915 4.084961 26 C 3.735790 7.970136 9.815269 4.831764 6.816738 27 C 2.840061 6.456607 8.560108 4.832804 5.542930 28 C 4.873358 8.815494 10.740526 3.509203 7.909224 29 C 4.222723 7.469088 9.602427 3.510192 6.836694 30 C 5.068971 8.593131 10.644456 2.595227 7.918895 31 C 6.470231 9.723387 11.790368 1.159907 9.240171 32 H 3.327751 4.961737 5.978098 10.939364 2.141035 33 H 2.958284 2.719634 4.199307 9.358070 2.164171 34 H 3.984478 3.304807 3.917192 10.987692 2.197615 35 H 2.806598 5.333229 7.109627 9.343503 2.828947 36 H 4.067807 5.511706 6.830694 11.088610 2.770945 37 H 3.275217 6.411633 7.883539 10.193970 3.500334 38 H 3.767292 1.994488 4.084702 9.645633 1.934833 39 H 5.244920 3.546444 4.833611 11.460795 2.712246 40 H 7.577527 5.918596 5.380274 15.024169 4.726070 41 H 7.553716 5.223284 5.576270 13.927961 4.711129 42 H 6.370297 3.227705 2.152409 12.887415 3.924280 43 H 3.356420 7.349220 8.728607 7.731824 5.807150 44 H 7.161154 2.101088 2.150113 11.994308 4.924056 45 H 4.091000 8.427695 10.125987 5.633784 7.124791 46 H 2.470213 5.641797 7.812034 5.650900 4.739333 47 H 5.836343 9.796642 11.662089 3.491278 8.897566 48 H 4.855117 7.553082 9.741017 3.492708 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898752 3.870192 2.494990 0.000000 16 C 3.168592 3.087739 1.393788 3.843077 4.491972 17 C 3.564825 3.640091 1.394835 3.625708 4.911127 18 C 3.672513 4.406962 5.888879 4.292914 2.217589 19 C 4.448667 4.387790 2.448884 4.865588 5.831363 20 C 4.742550 4.799642 2.438428 4.687730 6.166938 21 C 4.829154 2.528577 3.455777 6.032746 5.411968 22 C 3.915522 4.547909 6.180643 4.770628 2.436396 23 C 5.075026 5.074523 2.792690 5.195459 6.528466 24 C 4.940211 5.517354 7.019193 5.351661 3.585572 25 C 5.612380 3.474718 4.082223 6.531044 6.171328 26 C 6.159810 6.697105 8.324839 6.588097 4.722604 27 C 5.223600 5.702508 7.005804 5.439294 4.124992 28 C 7.353197 7.809760 9.421974 7.673068 5.972286 29 C 6.584905 6.972258 8.273925 6.707050 5.509738 30 C 7.536857 7.930483 9.400811 7.725783 6.302171 31 C 8.917547 9.253796 10.702374 9.039734 7.719359 32 H 1.093467 2.822026 2.633791 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745629 1.089025 2.864091 4.224505 3.068259 35 H 2.166967 4.188971 3.543383 1.090504 2.754198 36 H 2.171127 4.245857 2.706125 1.092575 3.447286 37 H 2.163814 4.705964 4.019076 1.092491 2.726413 38 H 3.224086 2.423408 2.714979 3.778762 3.754287 39 H 3.750654 3.881729 2.129997 3.627298 4.936290 40 H 5.162451 5.067565 3.424270 5.647795 6.474508 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986652 2.864443 3.751621 6.271712 5.565992 43 H 4.950510 5.418674 7.180146 5.814019 3.496090 44 H 6.467818 4.457816 4.880302 7.254507 7.021402 45 H 6.338996 6.915958 8.606229 6.862077 4.846498 46 H 4.579262 5.054867 6.143976 4.723221 3.723808 47 H 8.289089 8.735988 10.413636 8.629536 6.866357 48 H 7.051650 7.371465 8.509373 7.060958 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507473 4.150158 6.834364 4.228063 4.783243 22 C 6.653987 7.279246 1.367493 8.009147 8.549082 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898627 7.768204 1.475717 9.252274 9.141086 25 C 4.679810 4.176701 7.309256 5.291823 4.839194 26 C 9.122444 9.132789 2.510165 10.487815 10.500069 27 C 8.070577 7.526650 2.483628 9.377302 8.904952 28 C 10.311115 10.121032 3.780564 11.669251 11.501252 29 C 9.388984 8.691885 3.763270 10.677536 10.058597 30 C 10.432034 9.925707 4.269778 11.757006 11.303134 31 C 11.779570 11.144965 5.705075 13.089553 12.511963 32 H 2.752655 3.847536 4.310249 3.981532 4.817571 33 H 4.137883 4.472834 3.614601 5.461302 5.724954 34 H 2.924111 4.162137 4.691565 4.203931 5.160129 35 H 4.569074 3.833386 4.108219 5.591186 4.990708 36 H 3.382824 3.002419 5.356052 4.169246 3.852657 37 H 4.562533 4.628516 4.322240 5.530370 5.582850 38 H 3.997691 2.875659 4.910849 5.046243 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163344 8.900946 3.399592 1.083106 42 H 3.408190 4.635781 7.084792 4.055952 5.149452 43 H 7.571042 8.316344 2.212137 8.915894 9.573277 44 H 5.564345 4.715882 8.036215 6.059595 5.269565 45 H 9.261012 9.534276 2.740455 10.626895 10.874322 46 H 7.292843 6.555287 2.672249 8.557461 7.925284 47 H 11.250932 11.156310 4.655166 12.616699 12.534237 48 H 9.713946 8.762336 4.630496 10.948693 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.794008 8.842635 0.000000 24 C 7.836927 2.538236 9.782025 0.000000 25 C 2.090758 7.714254 5.337657 8.011805 0.000000 26 C 8.962190 3.032468 11.089390 1.400410 9.214422 27 C 7.904832 3.763397 9.719278 1.400180 7.717783 28 C 9.991570 4.412565 12.187471 2.421604 10.032124 29 C 9.051628 4.946523 10.949361 2.421763 8.671738 30 C 10.032914 5.208667 12.125532 2.794253 9.787076 31 C 11.264342 6.620030 13.397111 4.229573 10.866870 32 H 4.832407 4.221650 4.844493 5.693783 5.970320 33 H 3.239829 3.839530 6.111255 4.610119 3.884121 34 H 2.644985 4.512852 5.148838 5.949100 4.135965 35 H 6.342229 4.879194 5.738598 4.915897 6.512683 36 H 6.020587 5.792043 4.340022 6.411937 6.495229 37 H 6.910554 4.657965 5.956827 5.393542 7.551832 38 H 3.706195 5.655074 5.089514 5.584811 3.186868 39 H 4.601348 7.259732 3.369525 7.387654 4.190747 40 H 4.716440 8.514389 2.161245 9.971980 6.020275 41 H 5.589520 9.419021 2.144021 9.810777 5.315669 42 H 1.080335 6.930139 4.875696 8.206695 3.150129 43 H 7.622436 1.079864 9.812708 2.942945 8.518569 44 H 3.134926 8.552265 5.900727 8.602958 1.080376 45 H 9.178627 2.745574 11.343460 2.162023 9.655637 46 H 7.215328 4.024591 8.804383 2.146265 6.909407 47 H 10.891844 5.076195 13.183338 3.404404 10.994635 48 H 9.318854 5.884799 11.090355 3.404816 8.700827 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804437 6.147605 8.073926 7.526057 8.390385 33 H 5.750874 4.818777 6.824236 6.056691 6.956155 34 H 7.015399 6.353416 8.221949 7.663026 8.508038 35 H 6.210153 4.757925 7.160899 5.938364 7.045199 36 H 7.669198 6.419482 8.737475 7.657849 8.733879 37 H 6.493508 5.652918 7.607494 6.899568 7.785971 38 H 6.944167 5.172100 7.784632 6.247503 7.483220 39 H 8.780652 6.968216 9.661179 8.040826 9.333623 40 H 11.149556 10.204537 12.379711 11.532005 12.556107 41 H 11.192495 9.447375 12.120996 10.522463 11.817596 42 H 9.263677 8.440806 10.375412 9.645374 10.549592 43 H 2.930440 4.299420 4.259048 5.300304 5.283874 44 H 9.809192 8.158492 10.519551 8.993223 10.147650 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270185 3.313881 0.000000 34 H 9.872140 2.594752 1.778499 0.000000 35 H 8.294534 3.058488 4.278971 4.728824 0.000000 36 H 10.021387 2.493457 4.742652 4.532192 1.775994 37 H 9.104899 2.475120 4.897097 4.856680 1.774472 38 H 8.649756 4.034890 2.569641 3.478565 3.478432 39 H 10.483956 4.302100 4.508542 4.618768 3.515518 40 H 13.915343 4.512838 6.141359 4.679008 6.467927 41 H 12.962915 5.792887 6.572441 6.160339 5.545473 42 H 11.829361 4.755477 3.633463 2.541230 6.740822 43 H 6.623981 5.157244 4.670336 5.287203 5.937301 44 H 11.132149 6.907464 4.774197 5.187606 7.119971 45 H 4.583850 6.829571 6.007251 7.069163 6.643124 46 H 4.598122 5.586610 4.273160 5.818278 3.954965 47 H 2.675286 8.948478 7.739514 9.080422 8.161426 48 H 2.675749 8.057721 6.506972 8.166097 6.183184 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813984 0.000000 39 H 3.143449 4.684447 2.397745 0.000000 40 H 4.979161 6.186099 6.023261 4.948233 0.000000 41 H 4.515220 6.282286 4.737420 2.494679 4.297680 42 H 6.246860 7.042613 4.523126 5.258052 4.312503 43 H 6.830862 5.624799 6.643524 8.317702 9.353752 44 H 7.182732 8.308135 3.710950 4.566100 6.818813 45 H 7.950141 6.656945 7.497077 9.292695 11.200919 46 H 5.626309 5.096667 4.213152 5.940944 9.436961 47 H 9.706087 8.494159 8.831140 10.722202 13.289950 48 H 7.927345 7.346566 6.302297 8.005907 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046259 0.000000 43 H 10.462234 7.600874 0.000000 44 H 5.546848 4.165933 9.359550 0.000000 45 H 11.636228 9.358105 2.296354 10.332070 0.000000 46 H 8.423861 7.820488 4.765323 7.320241 4.294493 47 H 13.174206 11.229125 4.716383 11.492200 2.455402 48 H 10.457906 10.006293 6.316243 8.899063 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833522 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693475186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272194815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1434 726. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003150 -0.000002112 2 9 0.000000347 -0.000002099 -0.000000400 3 9 -0.000000240 0.000001762 0.000000315 4 8 -0.000000289 0.000001581 0.000000572 5 7 0.000000336 -0.000000580 0.000003138 6 7 0.000000049 -0.000000432 -0.000001459 7 7 0.000000007 0.000000627 0.000003612 8 7 0.000000269 -0.000000753 0.000005191 9 7 -0.000000254 0.000001767 -0.000000346 10 6 0.000000024 0.000000100 -0.000000018 11 6 0.000000057 -0.000000359 -0.000001635 12 6 0.000000155 -0.000001316 0.000001322 13 6 -0.000000081 0.000000653 0.000000230 14 6 -0.000000213 0.000001008 -0.000002778 15 6 0.000000113 -0.000001205 -0.000001643 16 6 0.000000075 -0.000000547 -0.000000060 17 6 -0.000000342 0.000002118 0.000000429 18 6 0.000000300 -0.000001497 -0.000001540 19 6 0.000000027 -0.000000194 -0.000000057 20 6 -0.000000408 0.000002578 0.000000539 21 6 0.000000003 -0.000001588 0.000003663 22 6 0.000000370 -0.000002690 -0.000001912 23 6 -0.000000270 0.000001385 0.000000214 24 6 0.000000090 -0.000000686 -0.000001311 25 6 0.000000038 0.000000403 0.000004934 26 6 0.000000175 -0.000001677 -0.000001821 27 6 -0.000000167 0.000000954 -0.000000576 28 6 0.000000147 -0.000000927 -0.000001554 29 6 -0.000000235 0.000001513 -0.000000429 30 6 -0.000000058 0.000000568 -0.000000815 31 6 -0.000000263 0.000001307 -0.000000574 32 1 0.000000120 -0.000001217 -0.000001986 33 1 0.000000241 -0.000001309 0.000001393 34 1 0.000000435 -0.000002332 0.000001001 35 1 -0.000000357 0.000001964 -0.000002440 36 1 -0.000000324 0.000001580 -0.000002813 37 1 -0.000000178 0.000000629 -0.000004032 38 1 -0.000000207 0.000001614 0.000001712 39 1 -0.000000490 0.000003062 0.000000665 40 1 0.000000170 -0.000001104 -0.000000266 41 1 -0.000000585 0.000003788 0.000000777 42 1 0.000000504 -0.000002620 0.000003372 43 1 0.000000587 -0.000003906 -0.000002051 44 1 -0.000000141 0.000001447 0.000005930 45 1 0.000000409 -0.000002788 -0.000002297 46 1 -0.000000258 0.000001537 -0.000000354 47 1 0.000000231 -0.000001654 -0.000001838 48 1 -0.000000424 0.000002685 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 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 110 118 DE= -2.09D-11 DEPred=-2.03D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00309 0.00323 0.00421 0.00509 0.00670 Eigenvalues --- 0.00722 0.01017 0.01200 0.01523 0.01550 Eigenvalues --- 0.01813 0.01909 0.02018 0.02082 0.02103 Eigenvalues --- 0.02150 0.02171 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02226 0.02251 0.02260 0.02275 Eigenvalues --- 0.02281 0.02282 0.02293 0.02381 0.02491 Eigenvalues --- 0.02558 0.02744 0.03100 0.04025 0.04315 Eigenvalues --- 0.04989 0.05271 0.05414 0.05617 0.05655 Eigenvalues --- 0.05743 0.06023 0.06652 0.06893 0.07091 Eigenvalues --- 0.07735 0.08548 0.08846 0.09342 0.12468 Eigenvalues --- 0.14641 0.15276 0.15395 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16037 0.16124 0.16176 0.16412 0.16931 Eigenvalues --- 0.17796 0.19781 0.21790 0.22012 0.22325 Eigenvalues --- 0.22810 0.23124 0.23265 0.24025 0.24242 Eigenvalues --- 0.24577 0.24864 0.24976 0.25019 0.25326 Eigenvalues --- 0.25739 0.25953 0.26514 0.27139 0.27612 Eigenvalues --- 0.28938 0.29708 0.29997 0.31398 0.32313 Eigenvalues --- 0.32986 0.33723 0.33813 0.34524 0.34535 Eigenvalues --- 0.34674 0.34687 0.34798 0.35121 0.35451 Eigenvalues --- 0.35490 0.35528 0.35622 0.35649 0.35702 Eigenvalues --- 0.35792 0.35922 0.36087 0.36371 0.36482 Eigenvalues --- 0.36633 0.40776 0.42046 0.42581 0.43038 Eigenvalues --- 0.43396 0.43938 0.45161 0.46020 0.46718 Eigenvalues --- 0.46929 0.47272 0.47617 0.47963 0.48056 Eigenvalues --- 0.48552 0.49385 0.50020 0.51099 0.52236 Eigenvalues --- 0.52551 0.53539 0.55136 0.56649 0.61613 Eigenvalues --- 0.64506 0.65873 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.05491204D-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= 3.08968062D-03 Quartic linear search produced a step of -0.26864. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 -0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 -0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.223562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705534 2.595685 2 9 0 -3.549862 -0.990140 1.769167 3 9 0 -6.992506 -0.954784 -1.395893 4 8 0 -0.814898 0.233604 -1.268209 5 7 0 -2.115222 2.018409 0.699895 6 7 0 1.554681 -1.054358 0.250363 7 7 0 -1.846379 2.725115 -0.422558 8 7 0 -3.654806 3.571704 0.625254 9 7 0 8.629485 0.996606 -1.668678 10 6 0 -1.513366 -0.223576 -0.136423 11 6 0 -0.879280 -1.582873 0.286746 12 6 0 -1.363355 0.816527 1.001552 13 6 0 -2.998601 -0.432832 -0.467603 14 6 0 -0.818253 -2.562409 -0.889776 15 6 0 0.488379 -1.411235 0.896977 16 6 0 -3.943182 -0.800838 0.488945 17 6 0 -3.470805 -0.251718 -1.767521 18 6 0 2.657453 -0.985968 1.075778 19 6 0 -5.286569 -0.982328 0.210840 20 6 0 -4.810222 -0.423495 -2.099741 21 6 0 -3.199274 2.529239 1.301082 22 6 0 2.415496 -1.303192 2.383778 23 6 0 -5.696059 -0.785864 -1.098641 24 6 0 3.952194 -0.574305 0.499655 25 6 0 -2.796607 3.644124 -0.421172 26 6 0 5.150546 -0.725509 1.208342 27 6 0 3.987693 -0.017256 -0.784456 28 6 0 6.355415 -0.321158 0.656532 29 6 0 5.187296 0.388588 -1.347585 30 6 0 6.376832 0.239175 -0.626058 31 6 0 7.622640 0.657831 -1.202978 32 1 0 -1.531811 -1.999884 1.058742 33 1 0 -0.308652 1.079695 1.102037 34 1 0 -1.729320 0.428592 1.951053 35 1 0 -0.158123 -2.178131 -1.668080 36 1 0 -1.813815 -2.714000 -1.313563 37 1 0 -0.436521 -3.528278 -0.550785 38 1 0 -1.009719 1.181076 -1.368036 39 1 0 -2.757255 0.025045 -2.533756 40 1 0 -5.983812 -1.264690 0.989159 41 1 0 -5.164377 -0.280485 -3.113270 42 1 0 -3.607932 2.119693 2.213439 43 1 0 3.100207 -1.310092 3.218781 44 1 0 -2.865132 4.390457 -1.199313 45 1 0 5.151559 -1.173609 2.195739 46 1 0 3.060961 0.095218 -1.334437 47 1 0 7.278861 -0.442947 1.210994 48 1 0 5.206612 0.821608 -2.341232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601458 4.266525 6.292171 0.000000 5 N 5.072915 3.500414 6.084414 2.958007 0.000000 6 N 2.560173 5.326091 8.704854 3.095127 4.807511 7 N 5.961451 4.637739 6.400911 2.826076 1.353370 8 N 7.157601 4.704251 5.976150 4.774221 2.188291 9 N 9.348760 12.810247 15.745760 9.483613 11.050021 10 C 3.851413 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371601 2.391991 3.829814 12 C 3.662645 2.938382 6.369665 2.406745 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921318 4.123553 6.400157 2.821509 5.019270 15 C 1.745436 4.152761 7.837682 3.015304 4.310457 16 C 5.233184 1.352592 3.588132 3.734143 3.366613 17 C 6.249750 3.613817 3.610372 2.745668 3.616520 18 C 2.534640 6.245923 9.961518 4.363353 5.652079 19 C 6.540924 2.333366 2.343623 4.864353 4.393295 20 C 7.397921 4.108290 2.353728 4.133502 4.589539 21 C 5.940802 3.567638 5.813837 4.190041 1.340725 22 C 1.715843 6.005101 10.144841 5.112162 5.864802 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620067 11.114150 5.148129 6.601197 25 C 7.097668 5.180867 6.301239 4.034389 2.089026 26 C 4.706722 8.722480 12.421285 6.529910 7.783251 27 C 4.968615 8.017619 11.037100 4.833407 6.602484 28 C 6.080643 9.989995 13.519650 7.444849 8.787898 29 C 6.287032 9.378324 12.253757 6.004719 7.757272 30 C 6.760105 10.285308 13.444605 7.220344 8.777175 31 C 8.191297 11.677938 14.705109 8.448448 10.014892 32 H 2.775941 2.365759 6.077554 3.304109 4.076250 33 H 3.336563 3.903167 7.419748 2.567143 2.075235 34 H 3.342420 2.315222 6.388810 3.352288 2.059571 35 H 4.387236 4.972915 6.948342 2.531347 5.200816 36 H 4.788417 3.935578 5.469960 3.112598 5.151752 37 H 3.828412 4.638664 7.093520 3.848327 5.928572 38 H 5.213355 4.583508 6.352670 0.972432 2.489900 39 H 6.456334 4.491545 4.493568 2.327629 3.852558 40 H 6.947506 2.570584 2.608060 5.835946 5.082164 41 H 8.350635 5.191191 2.597329 4.752526 5.396525 42 H 5.819459 3.141944 5.825378 4.845642 2.128205 43 H 2.452851 6.813748 11.103347 6.151758 6.680150 44 H 8.044377 6.183167 6.756143 4.635475 3.129851 45 H 4.440704 8.713802 12.665940 7.041150 8.076673 46 H 4.896770 7.383314 10.108337 3.878894 5.884729 47 H 6.781882 10.856897 14.516534 8.491943 9.724623 48 H 7.107954 9.841425 12.363969 6.144567 8.018107 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690383 12.759196 0.000000 10 C 3.201986 2.981199 4.423807 10.330251 0.000000 11 C 2.490948 4.471817 5.864111 10.044602 1.558469 12 C 3.546749 2.429837 3.603241 10.345019 1.548969 13 C 4.651252 3.361885 4.202529 11.777023 1.536031 14 C 3.033966 5.406777 6.925943 10.125860 2.553597 15 C 1.297101 4.929671 6.486100 8.868929 2.546651 16 C 5.508874 4.202352 4.384161 12.882473 2.574553 17 C 5.474632 3.648180 4.514176 12.164914 2.548105 18 C 1.379164 6.025085 7.798715 6.864970 4.409807 19 C 6.841744 5.097179 4.855265 14.181162 3.864371 20 C 6.814174 4.638000 4.972142 13.521399 3.842375 21 C 6.045351 2.199915 1.323248 12.291786 3.533653 22 C 2.313953 6.501258 7.981578 7.766926 4.790922 23 C 7.380049 5.253959 5.111450 14.447261 4.328620 24 C 2.457777 6.734990 8.664388 5.389479 5.513615 25 C 6.438975 1.321936 1.355270 11.794966 4.084960 26 C 3.735788 7.970170 9.815308 4.831764 6.816748 27 C 2.840066 6.456622 8.560123 4.832805 5.542938 28 C 4.873356 8.815534 10.740571 3.509202 7.909236 29 C 4.222727 7.469111 9.602453 3.510193 6.836705 30 C 5.068972 8.593166 10.644496 2.595228 7.918908 31 C 6.470233 9.723427 11.790415 1.159907 9.240185 32 H 3.327751 4.961735 5.978095 10.939365 2.141034 33 H 2.958300 2.719633 4.199307 9.358102 2.164171 34 H 3.984488 3.304807 3.917192 10.987718 2.197615 35 H 2.806597 5.333231 7.109626 9.343501 2.828947 36 H 4.067806 5.511708 6.830691 11.088608 2.770946 37 H 3.275210 6.411634 7.883538 10.193956 3.500334 38 H 3.767297 1.994488 4.084702 9.645656 1.934833 39 H 5.244924 3.546439 4.833604 11.460809 2.712246 40 H 7.577528 5.918600 5.380279 15.024181 4.726070 41 H 7.553718 5.223282 5.576264 13.927974 4.711129 42 H 6.370309 3.227705 2.152409 12.887457 3.924279 43 H 3.356420 7.349214 8.728603 7.731820 5.807148 44 H 7.161167 2.101088 2.150113 11.994363 4.924055 45 H 4.090995 8.427732 10.126030 5.633784 7.124799 46 H 2.470222 5.641796 7.812033 5.650901 4.739339 47 H 5.836340 9.796689 11.662143 3.491277 8.897579 48 H 4.855122 7.553101 9.741037 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843069 4.491971 17 C 3.564826 3.640090 1.394835 3.625708 4.911127 18 C 3.672513 4.406971 5.888882 4.292913 2.217589 19 C 4.448664 4.387792 2.448884 4.865579 5.831362 20 C 4.742550 4.799642 2.438428 4.687727 6.166938 21 C 4.829153 2.528577 3.455775 6.032744 5.411970 22 C 3.915522 4.547908 6.180643 4.770630 2.436396 23 C 5.075024 5.074523 2.792690 5.195452 6.528465 24 C 4.940211 5.517371 7.019199 5.351658 3.585573 25 C 5.612379 3.474718 4.082221 6.531044 6.171330 26 C 6.159807 6.697130 8.324846 6.588085 4.722602 27 C 5.223606 5.702520 7.005812 5.439302 4.124995 28 C 7.353195 7.809787 9.421983 7.673056 5.972285 29 C 6.584911 6.972274 8.273936 6.707055 5.509741 30 C 7.536859 7.930507 9.400822 7.725780 6.302171 31 C 8.917549 9.253823 10.702387 9.039730 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182336 2.623364 34 H 2.745628 1.089025 2.864091 4.224504 3.068261 35 H 2.166967 4.188973 3.543379 1.090504 2.754199 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726413 38 H 3.224087 2.423407 2.714982 3.778766 3.754285 39 H 3.750657 3.881727 2.129997 3.627302 4.936292 40 H 5.162447 5.067567 3.424270 5.647784 6.474506 41 H 5.623022 5.708149 3.422477 5.388868 7.022417 42 H 4.986650 2.864443 3.751620 6.271709 5.565994 43 H 4.950511 5.418671 7.180144 5.814023 3.496090 44 H 6.467817 4.457815 4.880300 7.254507 7.021403 45 H 6.338988 6.915984 8.606233 6.862057 4.846493 46 H 4.579271 5.054869 6.143983 4.723241 3.723813 47 H 8.289085 8.736020 10.413645 8.629519 6.866355 48 H 7.051658 7.371479 8.509385 7.060970 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795515 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507474 4.150154 6.834376 4.228065 4.783240 22 C 6.653986 7.279246 1.367493 8.009146 8.549082 23 C 2.365001 2.384211 8.634193 1.386008 1.384998 24 C 7.898632 7.768209 1.475717 9.252278 9.141091 25 C 4.679812 4.176696 7.309267 5.291825 4.839190 26 C 9.122450 9.132795 2.510165 10.487819 10.500072 27 C 8.070584 7.526658 2.483628 9.377309 8.904959 28 C 10.311124 10.121040 3.780564 11.669258 11.501259 29 C 9.388994 8.691896 3.763270 10.677545 10.058607 30 C 10.432044 9.925718 4.269778 11.757015 11.303143 31 C 11.779582 11.144977 5.705075 13.089564 12.511974 32 H 2.752651 3.847537 4.310249 3.981529 4.817572 33 H 4.137885 4.472833 3.614613 5.461303 5.724953 34 H 2.924113 4.162136 4.691574 4.203933 5.160129 35 H 4.569066 3.833382 4.108221 5.591176 4.990702 36 H 3.382813 3.002420 5.356051 4.169234 3.852654 37 H 4.562525 4.628517 4.322236 5.530362 5.582849 38 H 3.997695 2.875662 4.910851 5.046248 4.189733 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408192 4.635777 7.084804 4.055954 5.149449 43 H 7.571041 8.316343 2.212137 8.915893 9.573276 44 H 5.564347 4.715877 8.036226 6.059597 5.269561 45 H 9.261016 9.534279 2.740454 10.626897 10.874323 46 H 7.292849 6.555295 2.672250 8.557467 7.925293 47 H 11.250941 11.156318 4.655165 12.616706 12.534243 48 H 9.713957 8.762348 4.630497 10.948704 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.794008 8.842634 0.000000 24 C 7.836949 2.538235 9.782029 0.000000 25 C 2.090758 7.714253 5.337657 8.011828 0.000000 26 C 8.962226 3.032469 11.089393 1.400410 9.214459 27 C 7.904847 3.763395 9.719285 1.400180 7.717798 28 C 9.991611 4.412565 12.187477 2.421603 10.032169 29 C 9.051651 4.946521 10.949371 2.421763 8.671763 30 C 10.032949 5.208665 12.125540 2.794252 9.787116 31 C 11.264383 6.620028 13.397122 4.229573 10.866917 32 H 4.832403 4.221650 4.844492 5.693783 5.970317 33 H 3.239829 3.839530 6.111255 4.610140 3.884120 34 H 2.644985 4.512851 5.148839 5.949115 4.135965 35 H 6.342228 4.879199 5.738589 4.915897 6.512683 36 H 6.020583 5.792045 4.340013 6.411936 6.495229 37 H 6.910552 4.657968 5.956821 5.393534 7.551831 38 H 3.706196 5.655068 5.089519 5.584820 3.186868 39 H 4.601342 7.259732 3.369525 7.387660 4.190739 40 H 4.716444 8.514388 2.161245 9.971984 6.020280 41 H 5.589515 9.419020 2.144021 9.810781 5.315664 42 H 1.080335 6.930140 4.875695 8.206716 3.150129 43 H 7.622434 1.079864 9.812708 2.942943 8.518564 44 H 3.134926 8.552263 5.900727 8.602981 1.080376 45 H 9.178666 2.745577 11.343460 2.162023 9.655679 46 H 7.215328 4.024587 8.804391 2.146265 6.909406 47 H 10.891893 5.076196 13.183343 3.404404 10.994689 48 H 9.318872 5.884796 11.090366 3.404816 8.700848 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073922 7.526062 8.390385 33 H 5.750905 4.818790 6.824269 6.056709 6.956183 34 H 7.015421 6.353426 8.221974 7.663041 8.508060 35 H 6.210143 4.757936 7.160890 5.938372 7.045198 36 H 7.669187 6.419492 8.737465 7.657857 8.733877 37 H 6.493486 5.652923 7.607472 6.899568 7.785958 38 H 6.944182 5.172107 7.784650 6.247516 7.483238 39 H 8.780658 6.968225 9.661188 8.040837 9.333634 40 H 11.149560 10.204543 12.379717 11.532014 12.556116 41 H 11.192498 9.447383 12.121001 10.522473 11.817605 42 H 9.263711 8.440820 10.375451 9.645396 10.549625 43 H 2.930443 4.299414 4.259048 5.300298 5.283871 44 H 9.809231 8.158508 10.519599 8.993250 10.147692 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270215 3.313879 0.000000 34 H 9.872164 2.594749 1.778499 0.000000 35 H 8.294533 3.058488 4.278976 4.728825 0.000000 36 H 10.021385 2.493455 4.742654 4.532189 1.775994 37 H 9.104885 2.475121 4.897099 4.856679 1.774472 38 H 8.649778 4.034890 2.569637 3.478564 3.478436 39 H 10.483969 4.302104 4.508541 4.618767 3.515519 40 H 13.915354 4.512833 6.141361 4.679011 6.467916 41 H 12.962926 5.792889 6.572440 6.160338 5.545468 42 H 11.829399 4.755472 3.633464 2.541230 6.740821 43 H 6.623977 5.157244 4.670332 5.287200 5.937307 44 H 11.132200 6.907461 4.774196 5.187606 7.119971 45 H 4.583851 6.829562 6.007285 7.069188 6.643108 46 H 4.598123 5.586619 4.273159 5.818279 3.954989 47 H 2.675286 8.948473 7.739552 9.080451 8.161413 48 H 2.675750 8.057728 6.506985 8.166108 6.183199 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813987 0.000000 39 H 3.143457 4.684452 2.397748 0.000000 40 H 4.979146 6.186088 6.023266 4.948233 0.000000 41 H 4.515220 6.282286 4.737424 2.494678 4.297680 42 H 6.246854 7.042610 4.523126 5.258047 4.312507 43 H 6.830865 5.624804 6.643516 8.317700 9.353751 44 H 7.182732 8.308135 3.710950 4.566092 6.818817 45 H 7.950122 6.656913 7.497092 9.292698 11.200920 46 H 5.626330 5.096686 4.213152 5.940953 9.436967 47 H 9.706072 8.494130 8.831161 10.722210 13.289957 48 H 7.927360 7.346575 6.302309 8.005920 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046255 0.000000 43 H 10.462233 7.600873 0.000000 44 H 5.546842 4.165933 9.359545 0.000000 45 H 11.636227 9.358143 2.296364 10.332112 0.000000 46 H 8.423870 7.820489 4.765316 7.320239 4.294493 47 H 13.174211 11.229171 4.716386 11.492257 2.455403 48 H 10.457919 10.006310 6.316236 8.899085 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687186480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265906114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1627 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 2.11D-15 for 3364 453. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000480 -0.000003221 -0.000002030 2 9 0.000000317 -0.000002083 -0.000000361 3 9 -0.000000247 0.000001772 0.000000319 4 8 -0.000000123 0.000001427 0.000000624 5 7 0.000000432 -0.000000946 0.000002919 6 7 0.000000067 -0.000000368 -0.000001488 7 7 -0.000000166 0.000000436 0.000003971 8 7 0.000000114 -0.000000659 0.000004979 9 7 -0.000000295 0.000001807 -0.000000367 10 6 -0.000000105 0.000000192 0.000000106 11 6 -0.000000043 -0.000000352 -0.000001584 12 6 0.000000140 -0.000001198 0.000001340 13 6 -0.000000133 0.000000633 0.000000101 14 6 -0.000000191 0.000001030 -0.000002791 15 6 0.000000220 -0.000001080 -0.000001751 16 6 0.000000000 -0.000000497 -0.000000197 17 6 -0.000000266 0.000002109 0.000000574 18 6 0.000000107 -0.000001447 -0.000001655 19 6 0.000000163 -0.000000199 0.000000031 20 6 -0.000000423 0.000002584 0.000000546 21 6 0.000000374 -0.000001551 0.000003615 22 6 0.000000416 -0.000002876 -0.000001865 23 6 -0.000000280 0.000001393 0.000000205 24 6 0.000000048 -0.000000596 -0.000001335 25 6 -0.000000036 0.000000646 0.000005014 26 6 0.000000317 -0.000001680 -0.000001746 27 6 -0.000000151 0.000000932 -0.000000706 28 6 0.000000133 -0.000000871 -0.000001452 29 6 -0.000000257 0.000001424 -0.000000414 30 6 -0.000000124 0.000000590 -0.000000839 31 6 -0.000000236 0.000001253 -0.000000539 32 1 0.000000176 -0.000001221 -0.000001991 33 1 0.000000260 -0.000001381 0.000001434 34 1 0.000000437 -0.000002331 0.000000963 35 1 -0.000000316 0.000001974 -0.000002493 36 1 -0.000000257 0.000001598 -0.000002773 37 1 -0.000000177 0.000000645 -0.000004030 38 1 -0.000000325 0.000001619 0.000001687 39 1 -0.000000483 0.000003062 0.000000673 40 1 0.000000149 -0.000001098 -0.000000263 41 1 -0.000000603 0.000003797 0.000000743 42 1 0.000000483 -0.000002605 0.000003361 43 1 0.000000591 -0.000003929 -0.000002049 44 1 -0.000000146 0.000001477 0.000005917 45 1 0.000000405 -0.000002739 -0.000002288 46 1 -0.000000239 0.000001463 -0.000000373 47 1 0.000000222 -0.000001594 -0.000001814 48 1 -0.000000430 0.000002657 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001626 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 0.000000047 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 110 119 DE= -4.87D-11 DEPred=-3.22D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00294 0.00309 0.00422 0.00486 0.00657 Eigenvalues --- 0.00717 0.01016 0.01198 0.01521 0.01551 Eigenvalues --- 0.01823 0.01925 0.02020 0.02083 0.02103 Eigenvalues --- 0.02151 0.02171 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02225 0.02251 0.02260 0.02271 Eigenvalues --- 0.02279 0.02282 0.02293 0.02381 0.02492 Eigenvalues --- 0.02562 0.02746 0.03181 0.04054 0.04303 Eigenvalues --- 0.04991 0.05271 0.05430 0.05617 0.05659 Eigenvalues --- 0.05753 0.06022 0.06663 0.06929 0.07091 Eigenvalues --- 0.07732 0.08563 0.08846 0.09342 0.12470 Eigenvalues --- 0.14641 0.15266 0.15396 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16037 0.16124 0.16178 0.16414 0.16945 Eigenvalues --- 0.17825 0.19787 0.21853 0.22023 0.22357 Eigenvalues --- 0.22810 0.23123 0.23263 0.24027 0.24254 Eigenvalues --- 0.24581 0.24864 0.24981 0.25060 0.25349 Eigenvalues --- 0.25739 0.25954 0.26514 0.27137 0.27614 Eigenvalues --- 0.28938 0.29711 0.30004 0.31420 0.32327 Eigenvalues --- 0.32985 0.33754 0.33821 0.34525 0.34535 Eigenvalues --- 0.34674 0.34688 0.34802 0.35122 0.35463 Eigenvalues --- 0.35490 0.35527 0.35627 0.35661 0.35709 Eigenvalues --- 0.35793 0.35955 0.36090 0.36380 0.36494 Eigenvalues --- 0.36835 0.40775 0.42059 0.42585 0.43040 Eigenvalues --- 0.43420 0.43990 0.45281 0.46022 0.46717 Eigenvalues --- 0.46924 0.47309 0.47624 0.47980 0.48064 Eigenvalues --- 0.48614 0.49385 0.50040 0.51282 0.52294 Eigenvalues --- 0.52551 0.53547 0.55168 0.56747 0.61735 Eigenvalues --- 0.64559 0.65934 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.47690673D-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= 2.93507036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.053887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705545 2.595682 2 9 0 -3.549860 -0.990136 1.769168 3 9 0 -6.992508 -0.954771 -1.395889 4 8 0 -0.814896 0.233601 -1.268211 5 7 0 -2.115216 2.018406 0.699896 6 7 0 1.554680 -1.054361 0.250362 7 7 0 -1.846374 2.725113 -0.422555 8 7 0 -3.654803 3.571698 0.625256 9 7 0 8.629481 0.996614 -1.668677 10 6 0 -1.513364 -0.223579 -0.136424 11 6 0 -0.879281 -1.582878 0.286743 12 6 0 -1.363349 0.816523 1.001551 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818254 -2.562412 -0.889780 15 6 0 0.488378 -1.411241 0.896975 16 6 0 -3.943181 -0.800833 0.488946 17 6 0 -3.470805 -0.251716 -1.767520 18 6 0 2.657451 -0.985971 1.075778 19 6 0 -5.286570 -0.982320 0.210842 20 6 0 -4.810222 -0.423489 -2.099739 21 6 0 -3.199270 2.529233 1.301083 22 6 0 2.415494 -1.303199 2.383777 23 6 0 -5.696059 -0.785855 -1.098638 24 6 0 3.952192 -0.574304 0.499656 25 6 0 -2.796603 3.644122 -0.421169 26 6 0 5.150542 -0.725493 1.208348 27 6 0 3.987691 -0.017269 -0.784461 28 6 0 6.355410 -0.321138 0.656539 29 6 0 5.187294 0.388576 -1.347591 30 6 0 6.376828 0.239181 -0.626056 31 6 0 7.622636 0.657838 -1.202976 32 1 0 -1.531813 -1.999888 1.058739 33 1 0 -0.308646 1.079689 1.102033 34 1 0 -1.729312 0.428587 1.951052 35 1 0 -0.158121 -2.178135 -1.668082 36 1 0 -1.813816 -2.714000 -1.313569 37 1 0 -0.436526 -3.528282 -0.550789 38 1 0 -1.009718 1.181072 -1.368039 39 1 0 -2.757255 0.025045 -2.533757 40 1 0 -5.983812 -1.264680 0.989161 41 1 0 -5.164378 -0.280478 -3.113268 42 1 0 -3.607927 2.119685 2.213439 43 1 0 3.100204 -1.310101 3.218780 44 1 0 -2.865128 4.390456 -1.199309 45 1 0 5.151555 -1.173582 2.195751 46 1 0 3.060961 0.095193 -1.334447 47 1 0 7.278855 -0.442915 1.211007 48 1 0 5.206611 0.821585 -2.341242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601459 4.266524 6.292171 0.000000 5 N 5.072915 3.500410 6.084412 2.958007 0.000000 6 N 2.560173 5.326089 8.704854 3.095125 4.807506 7 N 5.961453 4.637736 6.400908 2.826078 1.353370 8 N 7.157601 4.704241 5.976139 4.774221 2.188291 9 N 9.348761 12.810242 15.745756 9.483608 11.050009 10 C 3.851414 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111417 6.371602 2.391991 3.829813 12 C 3.662645 2.938381 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855167 14 C 3.921317 4.123557 6.400161 2.821508 5.019270 15 C 1.745436 4.152761 7.837682 3.015305 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366610 17 C 6.249750 3.613817 3.610372 2.745668 3.616520 18 C 2.534640 6.245921 9.961517 4.363351 5.652072 19 C 6.540924 2.333366 2.343623 4.864352 4.393292 20 C 7.397921 4.108289 2.353728 4.133502 4.589539 21 C 5.940801 3.567629 5.813829 4.190040 1.340725 22 C 1.715843 6.005098 10.144840 5.112161 5.864797 23 C 7.495834 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620063 11.114149 5.148125 6.601188 25 C 7.097669 5.180861 6.301231 4.034389 2.089026 26 C 4.706722 8.722475 12.421284 6.529905 7.783235 27 C 4.968616 8.017617 11.037098 4.833404 6.602482 28 C 6.080643 9.989989 13.519647 7.444843 8.787881 29 C 6.287032 9.378321 12.253754 6.004716 7.757268 30 C 6.760105 10.285304 13.444602 7.220339 8.777164 31 C 8.191298 11.677933 14.705106 8.448442 10.014880 32 H 2.775941 2.365761 6.077554 3.304109 4.076249 33 H 3.336566 3.903168 7.419748 2.567141 2.075235 34 H 3.342417 2.315222 6.388813 3.352288 2.059571 35 H 4.387234 4.972919 6.948349 2.531348 5.200817 36 H 4.788417 3.935584 5.469964 3.112595 5.151752 37 H 3.828411 4.638667 7.093522 3.848327 5.928571 38 H 5.213359 4.583506 6.352667 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327629 3.852559 40 H 6.947506 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597330 4.752526 5.396525 42 H 5.819457 3.141932 5.825369 4.845640 2.128205 43 H 2.452851 6.813745 11.103345 6.151758 6.680145 44 H 8.044379 6.183161 6.756135 4.635476 3.129852 45 H 4.440704 8.713797 12.665939 7.041146 8.076653 46 H 4.896771 7.383314 10.108335 3.878893 5.884735 47 H 6.781882 10.856890 14.516532 8.491937 9.724603 48 H 7.107955 9.841422 12.363965 6.144565 8.018108 6 7 8 9 10 6 N 0.000000 7 N 5.128782 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611966 10.690372 12.759185 0.000000 10 C 3.201983 2.981200 4.423805 10.330246 0.000000 11 C 2.490947 4.471818 5.864108 10.044601 1.558469 12 C 3.546743 2.429837 3.603241 10.345009 1.548969 13 C 4.651251 3.361884 4.202522 11.777018 1.536031 14 C 3.033967 5.406778 6.925940 10.125860 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546651 16 C 5.508872 4.202349 4.384151 12.882468 2.574552 17 C 5.474631 3.648181 4.514170 12.164909 2.548105 18 C 1.379164 6.025080 7.798710 6.864970 4.409805 19 C 6.841743 5.097176 4.855254 14.181158 3.864371 20 C 6.814173 4.638000 4.972134 13.521395 3.842375 21 C 6.045345 2.199915 1.323248 12.291775 3.533650 22 C 2.313953 6.501255 7.981574 7.766927 4.790921 23 C 7.380048 5.253958 5.111440 14.447257 4.328620 24 C 2.457777 6.734982 8.664380 5.389479 5.513611 25 C 6.438972 1.321936 1.355270 11.794955 4.084959 26 C 3.735789 7.970154 9.815292 4.831764 6.816743 27 C 2.840064 6.456621 8.560123 4.832805 5.542935 28 C 4.873357 8.815518 10.740555 3.509202 7.909230 29 C 4.222725 7.469108 9.602451 3.510193 6.836701 30 C 5.068972 8.593156 10.644486 2.595228 7.918903 31 C 6.470233 9.723416 11.790404 1.159907 9.240180 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958293 2.719632 4.199309 9.358090 2.164170 34 H 3.984481 3.304806 3.917192 10.987706 2.197616 35 H 2.806596 5.333234 7.109625 9.343500 2.828948 36 H 4.067806 5.511707 6.830686 11.088607 2.770945 37 H 3.275215 6.411635 7.883534 10.193961 3.500334 38 H 3.767296 1.994491 4.084702 9.645650 1.934833 39 H 5.244923 3.546441 4.833601 11.460805 2.712246 40 H 7.577527 5.918597 5.380266 15.024176 4.726070 41 H 7.553717 5.223282 5.576257 13.927970 4.711129 42 H 6.370303 3.227705 2.152409 12.887446 3.924276 43 H 3.356420 7.349212 8.728600 7.731822 5.807146 44 H 7.161164 2.101089 2.150113 11.994353 4.924054 45 H 4.090997 8.427713 10.126010 5.633784 7.124794 46 H 2.470218 5.641805 7.812043 5.650901 4.739338 47 H 5.836341 9.796669 11.662122 3.491277 8.897572 48 H 4.855120 7.553103 9.741041 3.492709 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843073 4.491971 17 C 3.564826 3.640091 1.394835 3.625709 4.911127 18 C 3.672513 4.406964 5.888880 4.292914 2.217589 19 C 4.448665 4.387791 2.448884 4.865583 5.831361 20 C 4.742550 4.799642 2.438428 4.687729 6.166938 21 C 4.829150 2.528576 3.455769 6.032741 5.411967 22 C 3.915522 4.547904 6.180641 4.770631 2.436396 23 C 5.075025 5.074523 2.792690 5.195455 6.528465 24 C 4.940211 5.517362 7.019196 5.351660 3.585573 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159808 6.697116 8.324842 6.588091 4.722603 27 C 5.223603 5.702516 7.005809 5.439298 4.124994 28 C 7.353196 7.809773 9.421979 7.673062 5.972286 29 C 6.584908 6.972269 8.273932 6.707051 5.509739 30 C 7.536858 7.930497 9.400817 7.725781 6.302171 31 C 8.917548 9.253813 10.702382 9.039731 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864093 4.224504 3.068257 35 H 2.166967 4.188973 3.543382 1.090504 2.754198 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754287 39 H 3.750656 3.881728 2.129997 3.627302 4.936292 40 H 5.162448 5.067567 3.424270 5.647788 6.474506 41 H 5.623022 5.708149 3.422477 5.388870 7.022417 42 H 4.986646 2.864443 3.751614 6.271705 5.565990 43 H 4.950510 5.418667 7.180143 5.814023 3.496090 44 H 6.467816 4.457815 4.880297 7.254507 7.021403 45 H 6.338992 6.915968 8.606230 6.862068 4.846495 46 H 4.579267 5.054872 6.143981 4.723230 3.723811 47 H 8.289087 8.736003 10.413641 8.629528 6.866355 48 H 7.051655 7.371477 8.509382 7.060962 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795513 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507466 4.150149 6.834369 4.228056 4.783234 22 C 6.653984 7.279245 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898629 7.768207 1.475717 9.252276 9.141089 25 C 4.679805 4.176693 7.309262 5.291818 4.839186 26 C 9.122446 9.132792 2.510165 10.487816 10.500071 27 C 8.070581 7.526655 2.483629 9.377306 8.904957 28 C 10.311119 10.121037 3.780564 11.669254 11.501256 29 C 9.388991 8.691893 3.763270 10.677542 10.058604 30 C 10.432040 9.925714 4.269778 11.757011 11.303140 31 C 11.779577 11.144973 5.705075 13.089560 12.511971 32 H 2.752652 3.847536 4.310249 3.981529 4.817571 33 H 4.137885 4.472832 3.614605 5.461303 5.724953 34 H 2.924115 4.162138 4.691564 4.203935 5.160131 35 H 4.569071 3.833387 4.108220 5.591182 4.990707 36 H 3.382818 3.002420 5.356052 4.169240 3.852656 37 H 4.562527 4.628517 4.322240 5.530364 5.582850 38 H 3.997693 2.875659 4.910850 5.046245 4.189729 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408182 4.635773 7.084797 4.055943 5.149442 43 H 7.571039 8.316342 2.212137 8.915891 9.573274 44 H 5.564341 4.715874 8.036222 6.059590 5.269557 45 H 9.261012 9.534277 2.740454 10.626894 10.874322 46 H 7.292848 6.555293 2.672250 8.557466 7.925290 47 H 11.250936 11.156315 4.655166 12.616702 12.534241 48 H 9.713954 8.762345 4.630497 10.948701 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836940 2.538236 9.782027 0.000000 25 C 2.090758 7.714250 5.337650 8.011820 0.000000 26 C 8.962210 3.032469 11.089391 1.400410 9.214444 27 C 7.904845 3.763396 9.719283 1.400180 7.717799 28 C 9.991595 4.412565 12.187474 2.421603 10.032153 29 C 9.051649 4.946522 10.949368 2.421763 8.671762 30 C 10.032939 5.208666 12.125537 2.794253 9.787106 31 C 11.264372 6.620029 13.397118 4.229573 10.866906 32 H 4.832399 4.221650 4.844492 5.693783 5.970315 33 H 3.239831 3.839526 6.111255 4.610129 3.884120 34 H 2.644985 4.512843 5.148841 5.949103 4.135965 35 H 6.342227 4.879197 5.738595 4.915896 6.512684 36 H 6.020580 5.792045 4.340017 6.411937 6.495226 37 H 6.910548 4.657971 5.956823 5.393539 7.551831 38 H 3.706195 5.655069 5.089516 5.584817 3.186869 39 H 4.601340 7.259731 3.369525 7.387658 4.190739 40 H 4.716434 8.514386 2.161245 9.971981 6.020271 41 H 5.589510 9.419019 2.144021 9.810780 5.315660 42 H 1.080335 6.930134 4.875687 8.206707 3.150129 43 H 7.622429 1.079864 9.812706 2.942944 8.518562 44 H 3.134926 8.552261 5.900720 8.602974 1.080376 45 H 9.178646 2.745575 11.343459 2.162023 9.655659 46 H 7.215335 4.024589 8.804388 2.146265 6.909416 47 H 10.891872 5.076195 13.183340 3.404404 10.994667 48 H 9.318875 5.884798 11.090363 3.404816 8.700852 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750889 4.818785 6.824253 6.056703 6.956171 34 H 7.015405 6.353421 8.221958 7.663034 8.508048 35 H 6.210147 4.757929 7.160893 5.938366 7.045197 36 H 7.669193 6.419486 8.737469 7.657851 8.733877 37 H 6.493499 5.652921 7.607484 6.899567 7.785964 38 H 6.944175 5.172107 7.784643 6.247514 7.483233 39 H 8.780656 6.968223 9.661185 8.040834 9.333630 40 H 11.149556 10.204541 12.379714 11.532011 12.556112 41 H 11.192497 9.447381 12.120999 10.522470 11.817602 42 H 9.263695 8.440818 10.375435 9.645393 10.549615 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809216 8.158509 10.519582 8.993249 10.147683 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270203 3.313881 0.000000 34 H 9.872152 2.594749 1.778499 0.000000 35 H 8.294531 3.058488 4.278974 4.728824 0.000000 36 H 10.021384 2.493457 4.742652 4.532190 1.775994 37 H 9.104891 2.475120 4.897099 4.856678 1.774472 38 H 8.649772 4.034890 2.569637 3.478565 3.478436 39 H 10.483965 4.302103 4.508540 4.618769 3.515522 40 H 13.915350 4.512834 6.141361 4.679012 6.467922 41 H 12.962923 5.792888 6.572439 6.160341 5.545474 42 H 11.829389 4.755467 3.633466 2.541231 6.740818 43 H 6.623979 5.157244 4.670329 5.287192 5.937305 44 H 11.132189 6.907460 4.774197 5.187606 7.119973 45 H 4.583850 6.829566 6.007265 7.069169 6.643116 46 H 4.598123 5.586615 4.273163 5.818280 3.954974 47 H 2.675286 8.948475 7.739532 9.080433 8.161418 48 H 2.675750 8.057725 6.506982 8.166105 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143454 4.684451 2.397745 0.000000 40 H 4.979152 6.186091 6.023263 4.948233 0.000000 41 H 4.515220 6.282286 4.737421 2.494678 4.297680 42 H 6.246850 7.042605 4.523126 5.258044 4.312495 43 H 6.830865 5.624806 6.643517 8.317700 9.353749 44 H 7.182729 8.308134 3.710951 4.566092 6.818809 45 H 7.950132 6.656932 7.497084 9.292697 11.200917 46 H 5.626318 5.096676 4.213157 5.940951 9.436966 47 H 9.706079 8.494146 8.831152 10.722207 13.289952 48 H 7.927350 7.346569 6.302310 8.005917 11.860424 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462232 7.600867 0.000000 44 H 5.546838 4.165933 9.359543 0.000000 45 H 11.636228 9.358122 2.296359 10.332093 0.000000 46 H 8.423867 7.820495 4.765320 7.320251 4.294493 47 H 13.174209 11.229150 4.716385 11.492236 2.455402 48 H 10.457915 10.006312 6.316240 8.899091 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693272222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271991602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000471 -0.000003147 -0.000002074 2 9 0.000000316 -0.000002067 -0.000000427 3 9 -0.000000232 0.000001761 0.000000313 4 8 -0.000000208 0.000001481 0.000000531 5 7 0.000000193 -0.000000784 0.000002956 6 7 0.000000166 -0.000000394 -0.000001515 7 7 0.000000017 0.000000558 0.000003685 8 7 0.000000170 -0.000000699 0.000005138 9 7 -0.000000268 0.000001823 -0.000000364 10 6 0.000000018 0.000000186 0.000000099 11 6 0.000000028 -0.000000406 -0.000001631 12 6 0.000000189 -0.000001231 0.000001406 13 6 -0.000000061 0.000000579 0.000000211 14 6 -0.000000212 0.000001054 -0.000002793 15 6 -0.000000001 -0.000001067 -0.000001613 16 6 0.000000040 -0.000000591 -0.000000028 17 6 -0.000000381 0.000002155 0.000000415 18 6 0.000000295 -0.000001404 -0.000001558 19 6 0.000000075 -0.000000187 -0.000000008 20 6 -0.000000387 0.000002575 0.000000507 21 6 0.000000248 -0.000001540 0.000003804 22 6 0.000000425 -0.000002856 -0.000001971 23 6 -0.000000298 0.000001405 0.000000220 24 6 0.000000071 -0.000000701 -0.000001345 25 6 0.000000005 0.000000506 0.000004955 26 6 0.000000116 -0.000001598 -0.000001745 27 6 -0.000000129 0.000000802 -0.000000585 28 6 0.000000184 -0.000001032 -0.000001398 29 6 -0.000000381 0.000001550 -0.000000488 30 6 -0.000000169 0.000000598 -0.000000830 31 6 -0.000000125 0.000001278 -0.000000612 32 1 0.000000169 -0.000001251 -0.000002005 33 1 0.000000228 -0.000001338 0.000001446 34 1 0.000000403 -0.000002327 0.000000965 35 1 -0.000000347 0.000001975 -0.000002483 36 1 -0.000000294 0.000001578 -0.000002801 37 1 -0.000000174 0.000000639 -0.000004021 38 1 -0.000000247 0.000001599 0.000001729 39 1 -0.000000475 0.000003062 0.000000658 40 1 0.000000167 -0.000001111 -0.000000262 41 1 -0.000000593 0.000003793 0.000000766 42 1 0.000000502 -0.000002603 0.000003308 43 1 0.000000592 -0.000003932 -0.000002062 44 1 -0.000000130 0.000001456 0.000005915 45 1 0.000000420 -0.000002778 -0.000002327 46 1 -0.000000242 0.000001565 -0.000000350 47 1 0.000000260 -0.000001645 -0.000001836 48 1 -0.000000418 0.000002712 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 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 110 120 DE= 3.27D-11 DEPred=-4.05D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00309 0.00328 0.00431 0.00495 0.00671 Eigenvalues --- 0.00726 0.01013 0.01201 0.01523 0.01555 Eigenvalues --- 0.01817 0.01911 0.02019 0.02082 0.02103 Eigenvalues --- 0.02151 0.02171 0.02195 0.02204 0.02211 Eigenvalues --- 0.02213 0.02226 0.02251 0.02260 0.02277 Eigenvalues --- 0.02281 0.02283 0.02293 0.02383 0.02490 Eigenvalues --- 0.02560 0.02745 0.03114 0.04032 0.04333 Eigenvalues --- 0.04990 0.05274 0.05418 0.05617 0.05657 Eigenvalues --- 0.05746 0.06023 0.06659 0.06911 0.07091 Eigenvalues --- 0.07738 0.08567 0.08845 0.09342 0.12469 Eigenvalues --- 0.14641 0.15272 0.15395 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16015 Eigenvalues --- 0.16037 0.16123 0.16177 0.16414 0.16929 Eigenvalues --- 0.17797 0.19780 0.21814 0.22013 0.22334 Eigenvalues --- 0.22810 0.23128 0.23264 0.24027 0.24248 Eigenvalues --- 0.24580 0.24865 0.24980 0.25035 0.25334 Eigenvalues --- 0.25740 0.25954 0.26513 0.27140 0.27614 Eigenvalues --- 0.28938 0.29712 0.30000 0.31405 0.32319 Eigenvalues --- 0.32984 0.33738 0.33816 0.34525 0.34535 Eigenvalues --- 0.34674 0.34687 0.34798 0.35121 0.35459 Eigenvalues --- 0.35490 0.35526 0.35626 0.35655 0.35706 Eigenvalues --- 0.35793 0.35938 0.36088 0.36378 0.36493 Eigenvalues --- 0.36749 0.40758 0.42071 0.42567 0.43038 Eigenvalues --- 0.43377 0.43914 0.45186 0.46022 0.46715 Eigenvalues --- 0.46916 0.47285 0.47616 0.47967 0.48058 Eigenvalues --- 0.48574 0.49386 0.50037 0.51168 0.52261 Eigenvalues --- 0.52549 0.53539 0.55154 0.56689 0.61672 Eigenvalues --- 0.64553 0.65906 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.17203597D-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= 3.09013636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 0.00000 0.00000 -2.84102 D6 -0.75540 -0.00000 0.00000 0.00000 0.00000 -0.75540 D7 1.35833 0.00000 0.00000 0.00000 0.00000 1.35833 D8 3.03714 -0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 0.00000 0.00000 -0.00000 -0.00000 -1.02875 D11 1.05701 -0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97175 0.00000 0.00000 -0.00001 -0.00001 1.97175 D14 -2.22567 -0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 -0.00000 -0.00000 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98441 0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 0.00000 0.00000 -0.00000 -0.00000 -2.98849 D34 -0.81769 -0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22809 0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17814 -0.00000 0.00000 -0.00000 -0.00000 1.17814 D37 -2.93424 -0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23164 -0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20510 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3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92712 0.00000 0.00000 0.00005 0.00005 -2.92707 D90 0.21614 0.00000 0.00000 0.00005 0.00005 0.21619 D91 0.22933 0.00000 0.00000 0.00005 0.00005 0.22938 D92 -2.91060 0.00000 0.00000 0.00005 0.00005 -2.91054 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.409604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705528 2.595690 2 9 0 -3.549861 -0.990128 1.769171 3 9 0 -6.992506 -0.954789 -1.395889 4 8 0 -0.814896 0.233597 -1.268211 5 7 0 -2.115216 2.018411 0.699889 6 7 0 1.554680 -1.054361 0.250365 7 7 0 -1.846372 2.725115 -0.422565 8 7 0 -3.654806 3.571700 0.625238 9 7 0 8.629482 0.996616 -1.668674 10 6 0 -1.513365 -0.223578 -0.136423 11 6 0 -0.879282 -1.582874 0.286751 12 6 0 -1.363350 0.816529 1.001548 13 6 0 -2.998600 -0.432832 -0.467602 14 6 0 -0.818255 -2.562414 -0.889768 15 6 0 0.488378 -1.411235 0.896981 16 6 0 -3.943181 -0.800833 0.488948 17 6 0 -3.470805 -0.251726 -1.767520 18 6 0 2.657452 -0.985968 1.075779 19 6 0 -5.286569 -0.982324 0.210844 20 6 0 -4.810221 -0.423503 -2.099740 21 6 0 -3.199273 2.529238 1.301070 22 6 0 2.415495 -1.303185 2.383781 23 6 0 -5.696058 -0.785867 -1.098638 24 6 0 3.952193 -0.574304 0.499656 25 6 0 -2.796604 3.644121 -0.421185 26 6 0 5.150549 -0.725545 1.208327 27 6 0 3.987685 -0.017219 -0.784439 28 6 0 6.355417 -0.321190 0.656518 29 6 0 5.187288 0.388628 -1.347568 30 6 0 6.376829 0.239180 -0.626055 31 6 0 7.622636 0.657838 -1.202974 32 1 0 -1.531813 -1.999881 1.058748 33 1 0 -0.308646 1.079696 1.102028 34 1 0 -1.729312 0.428598 1.951052 35 1 0 -0.158121 -2.178142 -1.668071 36 1 0 -1.813817 -2.714003 -1.313557 37 1 0 -0.436529 -3.528283 -0.550772 38 1 0 -1.009718 1.181069 -1.368043 39 1 0 -2.757254 0.025034 -2.533758 40 1 0 -5.983812 -1.264682 0.989164 41 1 0 -5.164376 -0.280499 -3.113270 42 1 0 -3.607931 2.119694 2.213427 43 1 0 3.100206 -1.310079 3.218784 44 1 0 -2.865128 4.390451 -1.199329 45 1 0 5.151565 -1.173676 2.195710 46 1 0 3.060949 0.095282 -1.334408 47 1 0 7.278867 -0.443008 1.210967 48 1 0 5.206600 0.821677 -2.341202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072912 3.500411 6.084419 2.958008 0.000000 6 N 2.560173 5.326091 8.704852 3.095126 4.807509 7 N 5.961450 4.637737 6.400917 2.826078 1.353370 8 N 7.157599 4.704240 5.976143 4.774219 2.188291 9 N 9.348759 12.810243 15.745757 9.483609 11.050008 10 C 3.851413 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371599 2.391991 3.829814 12 C 3.662643 2.938382 6.369668 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855170 14 C 3.921318 4.123556 6.400155 2.821509 5.019270 15 C 1.745436 4.152761 7.837680 3.015304 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366614 17 C 6.249749 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245922 9.961516 4.363351 5.652074 19 C 6.540923 2.333366 2.343623 4.864353 4.393297 20 C 7.397920 4.108290 2.353728 4.133502 4.589545 21 C 5.940800 3.567628 5.813833 4.190039 1.340725 22 C 1.715843 6.005100 10.144839 5.112160 5.864796 23 C 7.495833 3.587787 1.340772 4.989369 4.890921 24 C 3.982047 7.620065 11.114148 5.148126 6.601190 25 C 7.097667 5.180861 6.301239 4.034388 2.089026 26 C 4.706722 8.722482 12.421283 6.529911 7.783261 27 C 4.968613 8.017611 11.037096 4.833398 6.602455 28 C 6.080643 9.989996 13.519648 7.444849 8.787903 29 C 6.287030 9.378316 12.253753 6.004710 7.757244 30 C 6.760103 10.285304 13.444601 7.220340 8.777164 31 C 8.191296 11.677934 14.705107 8.448444 10.014880 32 H 2.775942 2.365760 6.077551 3.304109 4.076249 33 H 3.336563 3.903168 7.419750 2.567140 2.075234 34 H 3.342415 2.315224 6.388817 3.352288 2.059572 35 H 4.387233 4.972918 6.948344 2.531349 5.200819 36 H 4.788418 3.935582 5.469957 3.112595 5.151752 37 H 3.828413 4.638665 7.093513 3.848328 5.928572 38 H 5.213356 4.583507 6.352670 0.972432 2.489901 39 H 6.456333 4.491545 4.493568 2.327630 3.852562 40 H 6.947506 2.570585 2.608060 5.835946 5.082166 41 H 8.350634 5.191191 2.597330 4.752527 5.396531 42 H 5.819455 3.141930 5.825371 4.845638 2.128205 43 H 2.452852 6.813747 11.103345 6.151755 6.680143 44 H 8.044376 6.183161 6.756143 4.635475 3.129852 45 H 4.440705 8.713808 12.665937 7.041153 8.076696 46 H 4.896767 7.383301 10.108332 3.878878 5.884681 47 H 6.781882 10.856901 14.516532 8.491945 9.724638 48 H 7.107951 9.841413 12.363964 6.144556 8.018067 6 7 8 9 10 6 N 0.000000 7 N 5.128784 0.000000 8 N 6.977085 2.255001 0.000000 9 N 7.611967 10.690370 12.759186 0.000000 10 C 3.201985 2.981201 4.423803 10.330247 0.000000 11 C 2.490947 4.471819 5.864107 10.044602 1.558469 12 C 3.546746 2.429836 3.603241 10.345009 1.548969 13 C 4.651251 3.361887 4.202521 11.777019 1.536031 14 C 3.033966 5.406779 6.925938 10.125864 2.553598 15 C 1.297101 4.929670 6.486098 8.868929 2.546651 16 C 5.508873 4.202353 4.384151 12.882469 2.574553 17 C 5.474630 3.648186 4.514170 12.164911 2.548105 18 C 1.379164 6.025081 7.798713 6.864969 4.409805 19 C 6.841742 5.097182 4.855256 14.181159 3.864371 20 C 6.814172 4.638007 4.972136 13.521396 3.842375 21 C 6.045349 2.199915 1.323249 12.291776 3.533648 22 C 2.313953 6.501253 7.981575 7.766924 4.790920 23 C 7.380047 5.253965 5.111443 14.447258 4.328620 24 C 2.457777 6.734984 8.664384 5.389478 5.513613 25 C 6.438974 1.321936 1.355270 11.794954 4.084958 26 C 3.735785 7.970180 9.815325 4.831764 6.816750 27 C 2.840070 6.456591 8.560093 4.832805 5.542929 28 C 4.873354 8.815540 10.740584 3.509202 7.909236 29 C 4.222729 7.469081 9.602424 3.510193 6.836696 30 C 5.068972 8.593155 10.644488 2.595228 7.918904 31 C 6.470233 9.723415 11.790406 1.159907 9.240181 32 H 3.327751 4.961735 5.978088 10.939366 2.141034 33 H 2.958296 2.719630 4.199309 9.358089 2.164170 34 H 3.984483 3.304807 3.917193 10.987705 2.197616 35 H 2.806593 5.333236 7.109624 9.343503 2.828949 36 H 4.067804 5.511708 6.830683 11.088611 2.770944 37 H 3.275213 6.411637 7.883532 10.193967 3.500334 38 H 3.767297 1.994492 4.084700 9.645650 1.934833 39 H 5.244922 3.546446 4.833600 11.460807 2.712246 40 H 7.577527 5.918603 5.380269 15.024177 4.726070 41 H 7.553715 5.223290 5.576260 13.927971 4.711129 42 H 6.370306 3.227705 2.152409 12.887447 3.924274 43 H 3.356420 7.349207 8.728599 7.731816 5.807145 44 H 7.161166 2.101088 2.150113 11.994351 4.924053 45 H 4.090989 8.427756 10.126064 5.633785 7.124804 46 H 2.470229 5.641744 7.811982 5.650902 4.739323 47 H 5.836337 9.796705 11.662169 3.491276 8.897582 48 H 4.855127 7.553056 9.740991 3.492709 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843070 4.491971 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406967 5.888880 4.292913 2.217589 19 C 4.448663 4.387794 2.448884 4.865579 5.831360 20 C 4.742548 4.799644 2.438428 4.687724 6.166936 21 C 4.829148 2.528576 3.455768 6.032739 5.411967 22 C 3.915522 4.547904 6.180641 4.770631 2.436396 23 C 5.075023 5.074526 2.792690 5.195450 6.528463 24 C 4.940211 5.517364 7.019197 5.351659 3.585572 25 C 5.612377 3.474717 4.082218 6.531042 6.171328 26 C 6.159803 6.697136 8.324846 6.588074 4.722599 27 C 5.223609 5.702496 7.005805 5.439318 4.124997 28 C 7.353193 7.809790 9.421983 7.673048 5.972283 29 C 6.584913 6.972252 8.273929 6.707069 5.509742 30 C 7.536858 7.930498 9.400818 7.725782 6.302171 31 C 8.917549 9.253813 10.702383 9.039733 7.719360 32 H 1.093467 2.822024 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068257 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423407 2.714981 3.778765 3.754286 39 H 3.750655 3.881729 2.129997 3.627300 4.936291 40 H 5.162447 5.067569 3.424270 5.647784 6.474505 41 H 5.623020 5.708152 3.422477 5.388865 7.022415 42 H 4.986644 2.864443 3.751611 6.271702 5.565990 43 H 4.950511 5.418665 7.180142 5.814025 3.496090 44 H 6.467816 4.457815 4.880297 7.254506 7.021402 45 H 6.338981 6.916001 8.606235 6.862035 4.846488 46 H 4.579278 5.054830 6.143972 4.723270 3.723817 47 H 8.289081 8.736030 10.413647 8.629506 6.866352 48 H 7.051663 7.371448 8.509376 7.060992 6.142747 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150149 6.834373 4.228058 4.783236 22 C 6.653985 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898630 7.768206 1.475716 9.252276 9.141088 25 C 4.679807 4.176695 7.309265 5.291822 4.839191 26 C 9.122451 9.132793 2.510164 10.487819 10.500070 27 C 8.070577 7.526653 2.483628 9.377303 8.904956 28 C 10.311124 10.121039 3.780563 11.669258 11.501257 29 C 9.388987 8.691891 3.763269 10.677539 10.058603 30 C 10.432041 9.925715 4.269777 11.757012 11.303140 31 C 11.779578 11.144974 5.705075 13.089561 12.511971 32 H 2.752651 3.847535 4.310249 3.981527 4.817569 33 H 4.137886 4.472833 3.614609 5.461305 5.724954 34 H 2.924118 4.162141 4.691566 4.203939 5.160135 35 H 4.569069 3.833385 4.108217 5.591179 4.990704 36 H 3.382815 3.002416 5.356050 4.169234 3.852649 37 H 4.562523 4.628514 4.322239 5.530358 5.582844 38 H 3.997694 2.875662 4.910850 5.046247 4.189732 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408181 4.635771 7.084801 4.055944 5.149443 43 H 7.571040 8.316341 2.212136 8.915892 9.573274 44 H 5.564343 4.715876 8.036224 6.059594 5.269562 45 H 9.261019 9.534278 2.740453 10.626898 10.874320 46 H 7.292838 6.555288 2.672249 8.557459 7.925288 47 H 11.250943 11.156318 4.655165 12.616707 12.534242 48 H 9.713948 8.762343 4.630496 10.948696 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836945 2.538234 9.782027 0.000000 25 C 2.090758 7.714250 5.337656 8.011823 0.000000 26 C 8.962240 3.032471 11.089392 1.400409 9.214474 27 C 7.904819 3.763390 9.719281 1.400180 7.717768 28 C 9.991621 4.412566 12.187476 2.421603 10.032180 29 C 9.051624 4.946517 10.949366 2.421763 8.671733 30 C 10.032941 5.208663 12.125537 2.794252 9.787107 31 C 11.264373 6.620026 13.397119 4.229573 10.866906 32 H 4.832397 4.221651 4.844490 5.693783 5.970314 33 H 3.239832 3.839526 6.111257 4.610132 3.884120 34 H 2.644986 4.512843 5.148845 5.949105 4.135965 35 H 6.342227 4.879196 5.738591 4.915894 6.512685 36 H 6.020577 5.792046 4.340011 6.411936 6.495224 37 H 6.910546 4.657972 5.956816 5.393539 7.551830 38 H 3.706194 5.655067 5.089519 5.584817 3.186868 39 H 4.601340 7.259730 3.369525 7.387657 4.190740 40 H 4.716437 8.514387 2.161245 9.971982 6.020276 41 H 5.589513 9.419018 2.144021 9.810779 5.315666 42 H 1.080335 6.930136 4.875688 8.206711 3.150129 43 H 7.622429 1.079864 9.812706 2.942941 8.518559 44 H 3.134926 8.552260 5.900727 8.602977 1.080376 45 H 9.178696 2.745583 11.343459 2.162022 9.655708 46 H 7.215280 4.024581 8.804384 2.146265 6.909353 47 H 10.891914 5.076198 13.183342 3.404404 10.994711 48 H 9.318831 5.884791 11.090361 3.404816 8.700800 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804430 6.147613 8.073921 7.526064 8.390385 33 H 5.750914 4.818760 6.824273 6.056681 6.956171 34 H 7.015424 6.353402 8.221974 7.663018 8.508048 35 H 6.210128 4.757952 7.160878 5.938386 7.045198 36 H 7.669176 6.419504 8.737456 7.657868 8.733878 37 H 6.493474 5.652950 7.607465 6.899593 7.785968 38 H 6.944188 5.172091 7.784654 6.247500 7.483232 39 H 8.780656 6.968221 9.661186 8.040833 9.333630 40 H 11.149560 10.204537 12.379717 11.532008 12.556113 41 H 11.192495 9.447380 12.120998 10.522470 11.817602 42 H 9.263724 8.440793 10.375461 9.645370 10.549617 43 H 2.930448 4.299407 4.259050 5.300291 5.283867 44 H 9.809246 8.158476 10.519610 8.993218 10.147682 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270203 3.313880 0.000000 34 H 9.872151 2.594749 1.778499 0.000000 35 H 8.294534 3.058488 4.278974 4.728825 0.000000 36 H 10.021387 2.493457 4.742651 4.532191 1.775994 37 H 9.104896 2.475119 4.897099 4.856678 1.774472 38 H 8.649772 4.034889 2.569636 3.478565 3.478438 39 H 10.483967 4.302102 4.508540 4.618771 3.515521 40 H 13.915351 4.512832 6.141364 4.679016 6.467919 41 H 12.962924 5.792886 6.572441 6.160344 5.545470 42 H 11.829390 4.755464 3.633467 2.541231 6.740817 43 H 6.623973 5.157246 4.670327 5.287191 5.937304 44 H 11.132188 6.907458 4.774196 5.187606 7.119974 45 H 4.583851 6.829556 6.007307 7.069202 6.643081 46 H 4.598123 5.586624 4.273109 5.818242 3.955023 47 H 2.675286 8.948470 7.739565 9.080458 8.161394 48 H 2.675750 8.057732 6.506946 8.166078 6.183223 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143451 4.684449 2.397747 0.000000 40 H 4.979147 6.186084 6.023265 4.948233 0.000000 41 H 4.515214 6.282280 4.737424 2.494678 4.297680 42 H 6.246846 7.042601 4.523125 5.258043 4.312497 43 H 6.830867 5.624809 6.643513 8.317698 9.353750 44 H 7.182727 8.308133 3.710950 4.566093 6.818814 45 H 7.950101 6.656886 7.497104 9.292696 11.200922 46 H 5.626354 5.096731 4.213121 5.940948 9.436958 47 H 9.706057 8.494115 8.831170 10.722209 13.289959 48 H 7.927379 7.346611 6.302286 8.005916 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462230 7.600868 0.000000 44 H 5.546845 4.165933 9.359539 0.000000 45 H 11.636223 9.358172 2.296380 10.332143 0.000000 46 H 8.423867 7.820444 4.765306 7.320185 4.294493 47 H 13.174208 11.229192 4.716392 11.492280 2.455404 48 H 10.457916 10.006271 6.316227 8.899035 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692745178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271464472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000414 -0.000003121 -0.000002052 2 9 0.000000321 -0.000002092 -0.000000345 3 9 -0.000000343 0.000001772 0.000000284 4 8 -0.000000209 0.000001467 0.000000564 5 7 0.000000005 -0.000000920 0.000002896 6 7 -0.000000080 -0.000000357 -0.000001357 7 7 -0.000000055 0.000000426 0.000003806 8 7 0.000000256 -0.000000762 0.000005047 9 7 -0.000000376 0.000001763 -0.000000333 10 6 -0.000000093 0.000000150 0.000000201 11 6 -0.000000013 -0.000000318 -0.000001616 12 6 0.000000308 -0.000001202 0.000001292 13 6 -0.000000165 0.000000597 0.000000096 14 6 -0.000000207 0.000001032 -0.000002835 15 6 0.000000334 -0.000001139 -0.000001778 16 6 0.000000213 -0.000000428 -0.000000150 17 6 -0.000000292 0.000002166 0.000000558 18 6 0.000000117 -0.000001277 -0.000001602 19 6 -0.000000043 -0.000000199 -0.000000101 20 6 -0.000000377 0.000002578 0.000000517 21 6 0.000000451 -0.000001504 0.000003676 22 6 0.000000468 -0.000003053 -0.000001892 23 6 -0.000000143 0.000001388 0.000000333 24 6 0.000000098 -0.000000670 -0.000001335 25 6 -0.000000064 0.000000618 0.000005064 26 6 0.000000322 -0.000001545 -0.000001791 27 6 -0.000000125 0.000000871 -0.000000768 28 6 0.000000034 -0.000000867 -0.000001577 29 6 -0.000000119 0.000001405 -0.000000307 30 6 -0.000000120 0.000000610 -0.000000856 31 6 -0.000000226 0.000001275 -0.000000535 32 1 0.000000197 -0.000001270 -0.000001950 33 1 0.000000287 -0.000001372 0.000001496 34 1 0.000000347 -0.000002333 0.000000930 35 1 -0.000000357 0.000001962 -0.000002458 36 1 -0.000000277 0.000001574 -0.000002783 37 1 -0.000000156 0.000000635 -0.000004050 38 1 -0.000000262 0.000001672 0.000001689 39 1 -0.000000471 0.000003053 0.000000671 40 1 0.000000186 -0.000001102 -0.000000238 41 1 -0.000000607 0.000003801 0.000000758 42 1 0.000000428 -0.000002588 0.000003303 43 1 0.000000613 -0.000003944 -0.000002046 44 1 -0.000000162 0.000001473 0.000005914 45 1 0.000000405 -0.000002756 -0.000002238 46 1 -0.000000255 0.000001475 -0.000000381 47 1 0.000000225 -0.000001602 -0.000001804 48 1 -0.000000434 0.000002658 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000044 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 110 121 DE= 2.23D-11 DEPred=-2.41D-11 R=-9.25D-01 Trust test=-9.25D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00309 0.00331 0.00428 0.00480 0.00664 Eigenvalues --- 0.00716 0.01012 0.01198 0.01522 0.01557 Eigenvalues --- 0.01820 0.01919 0.02021 0.02082 0.02103 Eigenvalues --- 0.02151 0.02171 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02226 0.02250 0.02260 0.02275 Eigenvalues --- 0.02279 0.02282 0.02293 0.02383 0.02492 Eigenvalues --- 0.02563 0.02743 0.03163 0.04046 0.04324 Eigenvalues --- 0.04991 0.05267 0.05423 0.05617 0.05658 Eigenvalues --- 0.05749 0.06022 0.06664 0.06914 0.07091 Eigenvalues --- 0.07735 0.08555 0.08845 0.09342 0.12469 Eigenvalues --- 0.14641 0.15248 0.15396 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16037 0.16122 0.16177 0.16414 0.16942 Eigenvalues --- 0.17829 0.19800 0.21864 0.22022 0.22355 Eigenvalues --- 0.22811 0.23126 0.23258 0.24028 0.24247 Eigenvalues --- 0.24582 0.24864 0.24980 0.25051 0.25327 Eigenvalues --- 0.25743 0.25954 0.26514 0.27139 0.27615 Eigenvalues --- 0.28938 0.29716 0.30011 0.31412 0.32339 Eigenvalues --- 0.32973 0.33713 0.33826 0.34524 0.34535 Eigenvalues --- 0.34674 0.34689 0.34798 0.35123 0.35463 Eigenvalues --- 0.35490 0.35526 0.35623 0.35661 0.35706 Eigenvalues --- 0.35792 0.35932 0.36090 0.36375 0.36494 Eigenvalues --- 0.36780 0.40769 0.42047 0.42591 0.43041 Eigenvalues --- 0.43383 0.43977 0.45270 0.46021 0.46719 Eigenvalues --- 0.46929 0.47249 0.47625 0.47951 0.48074 Eigenvalues --- 0.48568 0.49385 0.50032 0.51238 0.52249 Eigenvalues --- 0.52553 0.53550 0.55187 0.56748 0.61732 Eigenvalues --- 0.64494 0.65935 1.28682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.29283717D-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= 3.08951394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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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=-1.139714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705537 2.595685 2 9 0 -3.549859 -0.990139 1.769168 3 9 0 -6.992507 -0.954778 -1.395889 4 8 0 -0.814897 0.233601 -1.268211 5 7 0 -2.115219 2.018407 0.699893 6 7 0 1.554681 -1.054359 0.250363 7 7 0 -1.846376 2.725113 -0.422558 8 7 0 -3.654807 3.571699 0.625250 9 7 0 8.629484 0.996606 -1.668678 10 6 0 -1.513365 -0.223578 -0.136424 11 6 0 -0.879280 -1.582876 0.286746 12 6 0 -1.363352 0.816525 1.001550 13 6 0 -2.998601 -0.432831 -0.467603 14 6 0 -0.818253 -2.562411 -0.889777 15 6 0 0.488379 -1.411237 0.896977 16 6 0 -3.943181 -0.800836 0.488946 17 6 0 -3.470806 -0.251716 -1.767520 18 6 0 2.657452 -0.985967 1.075779 19 6 0 -5.286569 -0.982325 0.210843 20 6 0 -4.810223 -0.423491 -2.099739 21 6 0 -3.199274 2.529234 1.301079 22 6 0 2.415495 -1.303192 2.383778 23 6 0 -5.696059 -0.785860 -1.098638 24 6 0 3.952193 -0.574302 0.499656 25 6 0 -2.796606 3.644122 -0.421174 26 6 0 5.150545 -0.725509 1.208342 27 6 0 3.987691 -0.017253 -0.784454 28 6 0 6.355414 -0.321156 0.656533 29 6 0 5.187295 0.388591 -1.347584 30 6 0 6.376831 0.239178 -0.626056 31 6 0 7.622639 0.657832 -1.202977 32 1 0 -1.531811 -1.999885 1.058742 33 1 0 -0.308648 1.079693 1.102033 34 1 0 -1.729315 0.428591 1.951052 35 1 0 -0.158120 -2.178135 -1.668079 36 1 0 -1.813814 -2.714000 -1.313566 37 1 0 -0.436524 -3.528281 -0.550785 38 1 0 -1.009719 1.181072 -1.368039 39 1 0 -2.757256 0.025047 -2.533756 40 1 0 -5.983810 -1.264687 0.989162 41 1 0 -5.164379 -0.280479 -3.113267 42 1 0 -3.607933 2.119688 2.213435 43 1 0 3.100205 -1.310091 3.218782 44 1 0 -2.865131 4.390454 -1.199315 45 1 0 5.151558 -1.173610 2.195739 46 1 0 3.060959 0.095222 -1.334435 47 1 0 7.278860 -0.442947 1.210995 48 1 0 5.206611 0.821611 -2.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072914 3.500412 6.084412 2.958007 0.000000 6 N 2.560173 5.326089 8.704854 3.095126 4.807508 7 N 5.961451 4.637739 6.400909 2.826077 1.353370 8 N 7.157600 4.704245 5.976139 4.774220 2.188291 9 N 9.348760 12.810244 15.745759 9.483612 11.050017 10 C 3.851413 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111415 6.371602 2.391991 3.829813 12 C 3.662644 2.938382 6.369664 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855167 14 C 3.921318 4.123554 6.400160 2.821508 5.019270 15 C 1.745436 4.152760 7.837681 3.015304 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616518 18 C 2.534640 6.245920 9.961517 4.363352 5.652074 19 C 6.540923 2.333366 2.343623 4.864352 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589536 21 C 5.940801 3.567633 5.813828 4.190040 1.340725 22 C 1.715843 6.005098 10.144840 5.112161 5.864798 23 C 7.495833 3.587786 1.340772 4.989369 4.890914 24 C 3.982047 7.620064 11.114149 5.148127 6.601191 25 C 7.097668 5.180865 6.301232 4.034389 2.089026 26 C 4.706722 8.722476 12.421284 6.529909 7.783247 27 C 4.968616 8.017616 11.037099 4.833405 6.602478 28 C 6.080643 9.989991 13.519649 7.444847 8.787893 29 C 6.287032 9.378321 12.253756 6.004717 7.757266 30 C 6.760105 10.285305 13.444604 7.220342 8.777170 31 C 8.191297 11.677935 14.705109 8.448446 10.014887 32 H 2.775941 2.365758 6.077554 3.304109 4.076249 33 H 3.336564 3.903168 7.419747 2.567142 2.075235 34 H 3.342417 2.315223 6.388811 3.352288 2.059571 35 H 4.387234 4.972917 6.948348 2.531348 5.200817 36 H 4.788417 3.935581 5.469964 3.112595 5.151751 37 H 3.828413 4.638664 7.093521 3.848327 5.928571 38 H 5.213357 4.583507 6.352667 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327629 3.852555 40 H 6.947504 2.570584 2.608060 5.835946 5.082162 41 H 8.350636 5.191191 2.597329 4.752526 5.396522 42 H 5.819457 3.141937 5.825367 4.845640 2.128205 43 H 2.452851 6.813744 11.103345 6.151757 6.680146 44 H 8.044377 6.183165 6.756137 4.635476 3.129852 45 H 4.440704 8.713799 12.665939 7.041149 8.076669 46 H 4.896771 7.383311 10.108336 3.878891 5.884722 47 H 6.781881 10.856893 14.516533 8.491942 9.724619 48 H 7.107954 9.841422 12.363968 6.144565 8.018101 6 7 8 9 10 6 N 0.000000 7 N 5.128784 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690379 12.759193 0.000000 10 C 3.201984 2.981200 4.423805 10.330249 0.000000 11 C 2.490948 4.471818 5.864108 10.044601 1.558469 12 C 3.546745 2.429837 3.603241 10.345014 1.548969 13 C 4.651251 3.361884 4.202522 11.777021 1.536031 14 C 3.033967 5.406778 6.925940 10.125860 2.553598 15 C 1.297101 4.929671 6.486099 8.868928 2.546651 16 C 5.508872 4.202351 4.384153 12.882471 2.574552 17 C 5.474632 3.648179 4.514167 12.164913 2.548105 18 C 1.379164 6.025081 7.798712 6.864970 4.409805 19 C 6.841743 5.097178 4.855256 14.181160 3.864370 20 C 6.814174 4.637998 4.972131 13.521398 3.842374 21 C 6.045348 2.199915 1.323248 12.291783 3.533650 22 C 2.313953 6.501255 7.981575 7.766926 4.790921 23 C 7.380049 5.253958 5.111439 14.447260 4.328619 24 C 2.457777 6.734985 8.664384 5.389479 5.513613 25 C 6.438973 1.321936 1.355270 11.794963 4.084959 26 C 3.735787 7.970165 9.815305 4.831764 6.816746 27 C 2.840066 6.456615 8.560118 4.832805 5.542935 28 C 4.873356 8.815529 10.740568 3.509202 7.909234 29 C 4.222727 7.469105 9.602448 3.510193 6.836702 30 C 5.068972 8.593161 10.644492 2.595228 7.918906 31 C 6.470233 9.723423 11.790412 1.159907 9.240183 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958296 2.719632 4.199309 9.358096 2.164170 34 H 3.984484 3.304806 3.917192 10.987712 2.197615 35 H 2.806595 5.333233 7.109625 9.343499 2.828948 36 H 4.067805 5.511707 6.830686 11.088606 2.770945 37 H 3.275214 6.411635 7.883534 10.193959 3.500334 38 H 3.767297 1.994490 4.084701 9.645655 1.934833 39 H 5.244925 3.546437 4.833596 11.460809 2.712246 40 H 7.577526 5.918600 5.380271 15.024178 4.726069 41 H 7.553719 5.223279 5.576252 13.927974 4.711129 42 H 6.370306 3.227705 2.152409 12.887454 3.924276 43 H 3.356420 7.349211 8.728601 7.731820 5.807146 44 H 7.161166 2.101089 2.150113 11.994361 4.924054 45 H 4.090994 8.427729 10.126029 5.633784 7.124798 46 H 2.470222 5.641789 7.812027 5.650901 4.739336 47 H 5.836340 9.796685 11.662141 3.491277 8.897577 48 H 4.855122 7.553095 9.741032 3.492709 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843071 4.491971 17 C 3.564827 3.640089 1.394835 3.625711 4.911128 18 C 3.672512 4.406966 5.888881 4.292914 2.217589 19 C 4.448664 4.387791 2.448884 4.865581 5.831361 20 C 4.742551 4.799641 2.438428 4.687730 6.166939 21 C 4.829150 2.528577 3.455769 6.032741 5.411968 22 C 3.915522 4.547905 6.180641 4.770631 2.436396 23 C 5.075025 5.074523 2.792690 5.195455 6.528465 24 C 4.940211 5.517365 7.019197 5.351659 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171329 26 C 6.159806 6.697125 8.324844 6.588085 4.722601 27 C 5.223606 5.702513 7.005810 5.439304 4.124996 28 C 7.353195 7.809782 9.421981 7.673056 5.972285 29 C 6.584910 6.972268 8.273934 6.707056 5.509740 30 C 7.536858 7.930502 9.400820 7.725780 6.302171 31 C 8.917549 9.253818 10.702385 9.039730 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864092 4.224504 3.068258 35 H 2.166967 4.188973 3.543383 1.090504 2.754198 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423407 2.714981 3.778765 3.754286 39 H 3.750658 3.881726 2.129997 3.627305 4.936293 40 H 5.162447 5.067567 3.424270 5.647786 6.474505 41 H 5.623024 5.708148 3.422477 5.388872 7.022418 42 H 4.986647 2.864444 3.751613 6.271705 5.565991 43 H 4.950511 5.418668 7.180143 5.814024 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021403 45 H 6.338988 6.915980 8.606232 6.862056 4.846492 46 H 4.579272 5.054862 6.143981 4.723243 3.723814 47 H 8.289085 8.736015 10.413644 8.629519 6.866354 48 H 7.051658 7.371473 8.509383 7.060971 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795514 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507467 4.150146 6.834372 4.228057 4.783231 22 C 6.653984 7.279245 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634192 1.386008 1.384998 24 C 7.898630 7.768208 1.475717 9.252276 9.141090 25 C 4.679808 4.176691 7.309264 5.291821 4.839184 26 C 9.122448 9.132794 2.510165 10.487817 10.500072 27 C 8.070581 7.526657 2.483629 9.377307 8.904959 28 C 10.311121 10.121040 3.780564 11.669256 11.501258 29 C 9.388991 8.691895 3.763270 10.677543 10.058607 30 C 10.432042 9.925717 4.269778 11.757013 11.303143 31 C 11.779580 11.144977 5.705075 13.089562 12.511974 32 H 2.752651 3.847538 4.310249 3.981528 4.817572 33 H 4.137885 4.472832 3.614608 5.461303 5.724952 34 H 2.924114 4.162136 4.691567 4.203934 5.160129 35 H 4.569070 3.833389 4.108219 5.591180 4.990709 36 H 3.382816 3.002422 5.356051 4.169238 3.852657 37 H 4.562525 4.628519 4.322240 5.530362 5.582851 38 H 3.997693 2.875659 4.910850 5.046246 4.189729 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408183 4.635769 7.084800 4.055943 5.149439 43 H 7.571039 8.316342 2.212137 8.915891 9.573275 44 H 5.564343 4.715872 8.036223 6.059593 5.269555 45 H 9.261014 9.534278 2.740454 10.626895 10.874322 46 H 7.292847 6.555294 2.672250 8.557465 7.925292 47 H 11.250939 11.156318 4.655165 12.616704 12.534243 48 H 9.713955 8.762347 4.630497 10.948702 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836944 2.538235 9.782028 0.000000 25 C 2.090758 7.714251 5.337651 8.011824 0.000000 26 C 8.962222 3.032469 11.089392 1.400410 9.214456 27 C 7.904841 3.763395 9.719284 1.400180 7.717793 28 C 9.991607 4.412565 12.187476 2.421603 10.032165 29 C 9.051646 4.946521 10.949370 2.421763 8.671758 30 C 10.032945 5.208665 12.125539 2.794252 9.787112 31 C 11.264379 6.620029 13.397121 4.229573 10.866913 32 H 4.832400 4.221650 4.844492 5.693783 5.970316 33 H 3.239831 3.839527 6.111254 4.610133 3.884120 34 H 2.644985 4.512845 5.148840 5.949107 4.135965 35 H 6.342227 4.879197 5.738595 4.915895 6.512684 36 H 6.020579 5.792045 4.340016 6.411936 6.495225 37 H 6.910548 4.657971 5.956822 5.393538 7.551831 38 H 3.706195 5.655068 5.089517 5.584819 3.186868 39 H 4.601336 7.259732 3.369525 7.387660 4.190734 40 H 4.716436 8.514386 2.161246 9.971981 6.020275 41 H 5.589506 9.419020 2.144021 9.810782 5.315657 42 H 1.080335 6.930137 4.875685 8.206712 3.150129 43 H 7.622431 1.079864 9.812706 2.942943 8.518562 44 H 3.134926 8.552261 5.900722 8.602977 1.080376 45 H 9.178664 2.745577 11.343459 2.162023 9.655676 46 H 7.215322 4.024587 8.804389 2.146265 6.909400 47 H 10.891890 5.076196 13.183342 3.404404 10.994686 48 H 9.318867 5.884796 11.090365 3.404816 8.700842 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804432 6.147610 8.073922 7.526061 8.390385 33 H 5.750900 4.818782 6.824263 6.056702 6.956176 34 H 7.015415 6.353419 8.221967 7.663034 8.508053 35 H 6.210140 4.757936 7.160887 5.938371 7.045196 36 H 7.669186 6.419492 8.737464 7.657856 8.733876 37 H 6.493489 5.652929 7.607476 6.899573 7.785963 38 H 6.944181 5.172104 7.784649 6.247514 7.483236 39 H 8.780658 6.968225 9.661188 8.040837 9.333633 40 H 11.149557 10.204540 12.379715 11.532012 12.556113 41 H 11.192498 9.447383 12.121001 10.522473 11.817605 42 H 9.263708 8.440814 10.375448 9.645391 10.549622 43 H 2.930443 4.299414 4.259048 5.300298 5.283871 44 H 9.809228 8.158502 10.519595 8.993245 10.147688 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270209 3.313880 0.000000 34 H 9.872157 2.594749 1.778499 0.000000 35 H 8.294530 3.058488 4.278975 4.728825 0.000000 36 H 10.021384 2.493457 4.742652 4.532190 1.775994 37 H 9.104889 2.475120 4.897099 4.856679 1.774472 38 H 8.649776 4.034890 2.569637 3.478565 3.478437 39 H 10.483969 4.302105 4.508539 4.618767 3.515525 40 H 13.915352 4.512832 6.141361 4.679011 6.467920 41 H 12.962927 5.792889 6.572438 6.160339 5.545476 42 H 11.829396 4.755468 3.633466 2.541231 6.740819 43 H 6.623977 5.157244 4.670329 5.287194 5.937305 44 H 11.132196 6.907460 4.774196 5.187606 7.119973 45 H 4.583851 6.829562 6.007281 7.069182 6.643104 46 H 4.598123 5.586619 4.273151 5.818272 3.954989 47 H 2.675286 8.948472 7.739547 9.080445 8.161409 48 H 2.675750 8.057728 6.506977 8.166102 6.183199 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143457 4.684454 2.397744 0.000000 40 H 4.979149 6.186087 6.023265 4.948233 0.000000 41 H 4.515222 6.282288 4.737421 2.494679 4.297680 42 H 6.246850 7.042605 4.523126 5.258040 4.312497 43 H 6.830866 5.624807 6.643516 8.317700 9.353748 44 H 7.182729 8.308134 3.710950 4.566087 6.818813 45 H 7.950122 6.656916 7.497092 9.292698 11.200917 46 H 5.626329 5.096693 4.213149 5.940953 9.436965 47 H 9.706071 8.494133 8.831160 10.722210 13.289954 48 H 7.927358 7.346580 6.302307 8.005920 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462232 7.600870 0.000000 44 H 5.546835 4.165933 9.359543 0.000000 45 H 11.636228 9.358141 2.296365 10.332111 0.000000 46 H 8.423870 7.820483 4.765316 7.320234 4.294493 47 H 13.174211 11.229168 4.716386 11.492254 2.455403 48 H 10.457919 10.006305 6.316236 8.899080 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692346187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271065570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000526 -0.000003177 -0.000002102 2 9 0.000000320 -0.000002063 -0.000000428 3 9 -0.000000172 0.000001775 0.000000336 4 8 -0.000000205 0.000001526 0.000000555 5 7 0.000000417 -0.000000814 0.000002838 6 7 0.000000302 -0.000000340 -0.000001587 7 7 -0.000000073 0.000000597 0.000003821 8 7 0.000000067 -0.000000569 0.000005089 9 7 -0.000000053 0.000001913 -0.000000454 10 6 0.000000051 0.000000196 0.000000034 11 6 0.000000028 -0.000000391 -0.000001628 12 6 0.000000158 -0.000001164 0.000001471 13 6 -0.000000050 0.000000571 0.000000232 14 6 -0.000000217 0.000001057 -0.000002768 15 6 -0.000000204 -0.000001120 -0.000001521 16 6 -0.000000066 -0.000000627 -0.000000062 17 6 -0.000000372 0.000002131 0.000000410 18 6 0.000000421 -0.000001450 -0.000001441 19 6 0.000000164 -0.000000163 0.000000049 20 6 -0.000000402 0.000002570 0.000000525 21 6 0.000000252 -0.000001592 0.000003812 22 6 0.000000402 -0.000002804 -0.000002078 23 6 -0.000000386 0.000001406 0.000000157 24 6 -0.000000028 -0.000000711 -0.000001386 25 6 0.000000070 0.000000444 0.000004882 26 6 0.000000086 -0.000001617 -0.000001735 27 6 -0.000000113 0.000000787 -0.000000541 28 6 0.000000277 -0.000000936 -0.000001540 29 6 -0.000000299 0.000001541 -0.000000452 30 6 0.000000082 0.000000660 -0.000000898 31 6 -0.000000674 0.000001083 -0.000000366 32 1 0.000000162 -0.000001242 -0.000002035 33 1 0.000000188 -0.000001341 0.000001439 34 1 0.000000423 -0.000002346 0.000000971 35 1 -0.000000335 0.000001986 -0.000002500 36 1 -0.000000298 0.000001580 -0.000002798 37 1 -0.000000171 0.000000636 -0.000004014 38 1 -0.000000241 0.000001557 0.000001732 39 1 -0.000000484 0.000003034 0.000000654 40 1 0.000000150 -0.000001092 -0.000000275 41 1 -0.000000589 0.000003781 0.000000764 42 1 0.000000488 -0.000002644 0.000003372 43 1 0.000000566 -0.000003923 -0.000002071 44 1 -0.000000133 0.000001455 0.000005927 45 1 0.000000422 -0.000002790 -0.000002332 46 1 -0.000000236 0.000001572 -0.000000343 47 1 0.000000214 -0.000001658 -0.000001844 48 1 -0.000000437 0.000002717 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001630 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 0.000000068 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 110 122 DE= -2.18D-11 DEPred=-1.14D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00309 0.00344 0.00432 0.00517 0.00677 Eigenvalues --- 0.00767 0.01015 0.01203 0.01526 0.01564 Eigenvalues --- 0.01817 0.01908 0.02019 0.02081 0.02103 Eigenvalues --- 0.02151 0.02172 0.02195 0.02204 0.02211 Eigenvalues --- 0.02213 0.02226 0.02251 0.02260 0.02278 Eigenvalues --- 0.02282 0.02291 0.02294 0.02382 0.02491 Eigenvalues --- 0.02560 0.02745 0.03104 0.04025 0.04349 Eigenvalues --- 0.04990 0.05271 0.05408 0.05618 0.05656 Eigenvalues --- 0.05740 0.06024 0.06658 0.06900 0.07091 Eigenvalues --- 0.07743 0.08551 0.08845 0.09342 0.12466 Eigenvalues --- 0.14641 0.15259 0.15395 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16038 0.16122 0.16176 0.16416 0.16927 Eigenvalues --- 0.17800 0.19795 0.21811 0.22008 0.22325 Eigenvalues --- 0.22810 0.23130 0.23264 0.24027 0.24246 Eigenvalues --- 0.24579 0.24868 0.24970 0.25003 0.25300 Eigenvalues --- 0.25744 0.25955 0.26512 0.27147 0.27615 Eigenvalues --- 0.28937 0.29723 0.30006 0.31385 0.32330 Eigenvalues --- 0.32972 0.33684 0.33820 0.34524 0.34535 Eigenvalues --- 0.34674 0.34686 0.34792 0.35120 0.35462 Eigenvalues --- 0.35489 0.35526 0.35620 0.35654 0.35702 Eigenvalues --- 0.35796 0.35917 0.36086 0.36363 0.36496 Eigenvalues --- 0.36646 0.40797 0.42043 0.42580 0.43040 Eigenvalues --- 0.43387 0.43922 0.45187 0.46021 0.46721 Eigenvalues --- 0.46937 0.47258 0.47620 0.47946 0.48073 Eigenvalues --- 0.48573 0.49393 0.50017 0.51074 0.52263 Eigenvalues --- 0.52550 0.53539 0.55168 0.56687 0.61657 Eigenvalues --- 0.64554 0.65901 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.85547003D-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= 3.08936320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 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0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.195471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705532 2.595691 2 9 0 -3.549861 -0.990118 1.769175 3 9 0 -6.992507 -0.954785 -1.395884 4 8 0 -0.814896 0.233592 -1.268214 5 7 0 -2.115212 2.018411 0.699884 6 7 0 1.554680 -1.054363 0.250366 7 7 0 -1.846368 2.725113 -0.422571 8 7 0 -3.654806 3.571697 0.625226 9 7 0 8.629478 0.996627 -1.668669 10 6 0 -1.513364 -0.223579 -0.136424 11 6 0 -0.879282 -1.582876 0.286753 12 6 0 -1.363347 0.816530 1.001545 13 6 0 -2.998600 -0.432833 -0.467601 14 6 0 -0.818257 -2.562418 -0.889764 15 6 0 0.488378 -1.411237 0.896982 16 6 0 -3.943181 -0.800827 0.488951 17 6 0 -3.470804 -0.251731 -1.767520 18 6 0 2.657452 -0.985970 1.075780 19 6 0 -5.286569 -0.982317 0.210849 20 6 0 -4.810221 -0.423508 -2.099738 21 6 0 -3.199271 2.529238 1.301062 22 6 0 2.415495 -1.303188 2.383781 23 6 0 -5.696059 -0.785865 -1.098634 24 6 0 3.952192 -0.574305 0.499657 25 6 0 -2.796602 3.644118 -0.421195 26 6 0 5.150551 -0.725563 1.208319 27 6 0 3.987681 -0.017199 -0.784429 28 6 0 6.355419 -0.321206 0.656512 29 6 0 5.187283 0.388650 -1.347557 30 6 0 6.376827 0.239186 -0.626053 31 6 0 7.622633 0.657847 -1.202971 32 1 0 -1.531814 -1.999880 1.058751 33 1 0 -0.308643 1.079696 1.102023 34 1 0 -1.729308 0.428601 1.951050 35 1 0 -0.158122 -2.178149 -1.668068 36 1 0 -1.813819 -2.714006 -1.313554 37 1 0 -0.436532 -3.528287 -0.550766 38 1 0 -1.009717 1.181063 -1.368047 39 1 0 -2.757254 0.025023 -2.533759 40 1 0 -5.983812 -1.264670 0.989170 41 1 0 -5.164377 -0.280507 -3.113269 42 1 0 -3.607930 2.119694 2.213419 43 1 0 3.100207 -1.310081 3.218784 44 1 0 -2.865126 4.390446 -1.199340 45 1 0 5.151569 -1.173711 2.195695 46 1 0 3.060943 0.095316 -1.334392 47 1 0 7.278870 -0.443037 1.210955 48 1 0 5.206593 0.821716 -2.341185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601460 4.266524 6.292171 0.000000 5 N 5.072916 3.500407 6.084418 2.958008 0.000000 6 N 2.560173 5.326090 8.704852 3.095125 4.807506 7 N 5.961453 4.637734 6.400917 2.826079 1.353370 8 N 7.157603 4.704230 5.976134 4.774217 2.188291 9 N 9.348758 12.810239 15.745756 9.483606 11.049998 10 C 3.851415 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371599 2.391991 3.829813 12 C 3.662646 2.938380 6.369668 2.406745 1.449420 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921317 4.123560 6.400156 2.821509 5.019270 15 C 1.745436 4.152762 7.837679 3.015305 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245922 9.961515 4.363352 5.652073 19 C 6.540924 2.333366 2.343623 4.864352 4.393294 20 C 7.397920 4.108289 2.353728 4.133502 4.589545 21 C 5.940803 3.567619 5.813826 4.190037 1.340725 22 C 1.715843 6.005100 10.144839 5.112161 5.864798 23 C 7.495833 3.587787 1.340772 4.989369 4.890919 24 C 3.982046 7.620063 11.114147 5.148125 6.601186 25 C 7.097670 5.180855 6.301233 4.034387 2.089026 26 C 4.706722 8.722483 12.421283 6.529912 7.783265 27 C 4.968612 8.017605 11.037095 4.833393 6.602439 28 C 6.080643 9.989996 13.519647 7.444849 8.787905 29 C 6.287028 9.378310 12.253752 6.004706 7.757227 30 C 6.760103 10.285301 13.444600 7.220337 8.777156 31 C 8.191294 11.677930 14.705105 8.448441 10.014870 32 H 2.775942 2.365763 6.077550 3.304109 4.076249 33 H 3.336568 3.903167 7.419750 2.567140 2.075234 34 H 3.342417 2.315223 6.388817 3.352288 2.059572 35 H 4.387232 4.972921 6.948347 2.531350 5.200819 36 H 4.788417 3.935587 5.469958 3.112593 5.151751 37 H 3.828411 4.638668 7.093514 3.848328 5.928571 38 H 5.213359 4.583505 6.352669 0.972432 2.489902 39 H 6.456333 4.491545 4.493568 2.327630 3.852565 40 H 6.947507 2.570585 2.608060 5.835946 5.082162 41 H 8.350634 5.191191 2.597330 4.752526 5.396532 42 H 5.819458 3.141919 5.825362 4.845636 2.128205 43 H 2.452852 6.813747 11.103345 6.151757 6.680144 44 H 8.044380 6.183155 6.756138 4.635474 3.129852 45 H 4.440706 8.713811 12.665936 7.041156 8.076708 46 H 4.896765 7.383293 10.108330 3.878869 5.884654 47 H 6.781883 10.856902 14.516532 8.491947 9.724645 48 H 7.107950 9.841406 12.363963 6.144549 8.018042 6 7 8 9 10 6 N 0.000000 7 N 5.128782 0.000000 8 N 6.977083 2.255001 0.000000 9 N 7.611966 10.690359 12.759176 0.000000 10 C 3.201983 2.981201 4.423800 10.330243 0.000000 11 C 2.490947 4.471819 5.864104 10.044602 1.558469 12 C 3.546743 2.429836 3.603241 10.345000 1.548969 13 C 4.651250 3.361888 4.202515 11.777017 1.536031 14 C 3.033967 5.406780 6.925935 10.125868 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546651 16 C 5.508872 4.202351 4.384142 12.882466 2.574553 17 C 5.474629 3.648189 4.514166 12.164909 2.548105 18 C 1.379164 6.025080 7.798713 6.864969 4.409805 19 C 6.841742 5.097180 4.855245 14.181156 3.864371 20 C 6.814171 4.638009 4.972130 13.521395 3.842375 21 C 6.045346 2.199915 1.323249 12.291766 3.533646 22 C 2.313953 6.501254 7.981578 7.766923 4.790921 23 C 7.380047 5.253965 5.111434 14.447257 4.328620 24 C 2.457777 6.734980 8.664382 5.389478 5.513611 25 C 6.438972 1.321936 1.355270 11.794944 4.084957 26 C 3.735783 7.970185 9.815332 4.831763 6.816750 27 C 2.840071 6.456574 8.560076 4.832805 5.542923 28 C 4.873353 8.815542 10.740589 3.509202 7.909236 29 C 4.222731 7.469063 9.602406 3.510193 6.836691 30 C 5.068972 8.593147 10.644481 2.595228 7.918901 31 C 6.470233 9.723405 11.790397 1.159907 9.240177 32 H 3.327752 4.961735 5.978086 10.939366 2.141034 33 H 2.958293 2.719629 4.199311 9.358079 2.164170 34 H 3.984480 3.304807 3.917193 10.987696 2.197616 35 H 2.806594 5.333237 7.109622 9.343506 2.828950 36 H 4.067805 5.511708 6.830678 11.088614 2.770944 37 H 3.275216 6.411637 7.883528 10.193974 3.500334 38 H 3.767296 1.994493 4.084699 9.645645 1.934833 39 H 5.244921 3.546451 4.833599 11.460805 2.712246 40 H 7.577527 5.918600 5.380257 15.024175 4.726070 41 H 7.553715 5.223293 5.576256 13.927971 4.711129 42 H 6.370303 3.227705 2.152409 12.887438 3.924271 43 H 3.356420 7.349209 8.728603 7.731813 5.807146 44 H 7.161164 2.101088 2.150113 11.994341 4.924052 45 H 4.090986 8.427768 10.126081 5.633785 7.124806 46 H 2.470232 5.641715 7.811953 5.650902 4.739315 47 H 5.836336 9.796712 11.662180 3.491276 8.897582 48 H 4.855128 7.553029 9.740964 3.492709 7.149225 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843073 4.491971 17 C 3.564824 3.640093 1.394835 3.625705 4.911125 18 C 3.672512 4.406965 5.888880 4.292913 2.217589 19 C 4.448664 4.387793 2.448884 4.865581 5.831361 20 C 4.742547 4.799645 2.438428 4.687724 6.166936 21 C 4.829146 2.528576 3.455763 6.032737 5.411966 22 C 3.915522 4.547904 6.180641 4.770630 2.436396 23 C 5.075023 5.074526 2.792690 5.195451 6.528463 24 C 4.940211 5.517360 7.019196 5.351660 3.585572 25 C 5.612376 3.474717 4.082215 6.531040 6.171328 26 C 6.159802 6.697139 8.324846 6.588069 4.722598 27 C 5.223610 5.702482 7.005801 5.439327 4.124998 28 C 7.353192 7.809790 9.421982 7.673045 5.972283 29 C 6.584914 6.972239 8.273925 6.707078 5.509743 30 C 7.536858 7.930491 9.400816 7.725785 6.302171 31 C 8.917549 9.253805 10.702380 9.039736 7.719359 32 H 1.093467 2.822024 2.633789 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623363 34 H 2.745627 1.089025 2.864095 4.224504 3.068256 35 H 2.166967 4.188974 3.543383 1.090504 2.754196 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423408 2.714981 3.778765 3.754287 39 H 3.750653 3.881731 2.129997 3.627296 4.936290 40 H 5.162448 5.067568 3.424270 5.647787 6.474506 41 H 5.623019 5.708153 3.422477 5.388863 7.022414 42 H 4.986641 2.864443 3.751606 6.271698 5.565988 43 H 4.950511 5.418666 7.180142 5.814024 3.496090 44 H 6.467815 4.457815 4.880295 7.254504 7.021402 45 H 6.338978 6.916009 8.606236 6.862025 4.846486 46 H 4.579281 5.054809 6.143967 4.723287 3.723819 47 H 8.289079 8.736033 10.413647 8.629500 6.866351 48 H 7.051665 7.371429 8.509371 7.061005 6.142748 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507458 4.150147 6.834372 4.228049 4.783232 22 C 6.653985 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768205 1.475716 9.252275 9.141087 25 C 4.679802 4.176695 7.309264 5.291816 4.839189 26 C 9.122451 9.132793 2.510164 10.487819 10.500070 27 C 8.070573 7.526651 2.483628 9.377300 8.904954 28 C 10.311124 10.121038 3.780563 11.669257 11.501256 29 C 9.388983 8.691889 3.763269 10.677535 10.058602 30 C 10.432038 9.925713 4.269777 11.757009 11.303139 31 C 11.779575 11.144972 5.705074 13.089558 12.511970 32 H 2.752651 3.847533 4.310249 3.981527 4.817567 33 H 4.137886 4.472834 3.614607 5.461304 5.724955 34 H 2.924118 4.162142 4.691563 4.203939 5.160136 35 H 4.569072 3.833385 4.108216 5.591182 4.990705 36 H 3.382818 3.002413 5.356051 4.169238 3.852648 37 H 4.562525 4.628511 4.322240 5.530360 5.582842 38 H 3.997693 2.875662 4.910850 5.046246 4.189732 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408171 4.635767 7.084800 4.055933 5.149437 43 H 7.571040 8.316341 2.212136 8.915891 9.573274 44 H 5.564338 4.715876 8.036224 6.059588 5.269560 45 H 9.261020 9.534277 2.740452 10.626899 10.874319 46 H 7.292833 6.555285 2.672249 8.557454 7.925286 47 H 11.250944 11.156317 4.655165 12.616707 12.534241 48 H 9.713942 8.762340 4.630496 10.948692 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.793996 8.842632 0.000000 24 C 7.836941 2.538234 9.782026 0.000000 25 C 2.090758 7.714252 5.337651 8.011820 0.000000 26 C 8.962246 3.032472 11.089392 1.400409 9.214481 27 C 7.904802 3.763389 9.719279 1.400180 7.717750 28 C 9.991625 4.412566 12.187475 2.421603 10.032184 29 C 9.051607 4.946515 10.949364 2.421763 8.671714 30 C 10.032934 5.208662 12.125536 2.794252 9.787099 31 C 11.264364 6.620025 13.397117 4.229572 10.866897 32 H 4.832394 4.221651 4.844489 5.693783 5.970313 33 H 3.239833 3.839528 6.111257 4.610127 3.884120 34 H 2.644986 4.512842 5.148846 5.949100 4.135965 35 H 6.342225 4.879195 5.738593 4.915895 6.512684 36 H 6.020573 5.792045 4.340012 6.411936 6.495221 37 H 6.910543 4.657971 5.956816 5.393542 7.551828 38 H 3.706193 5.655069 5.089518 5.584816 3.186867 39 H 4.601339 7.259730 3.369525 7.387656 4.190742 40 H 4.716427 8.514387 2.161245 9.971981 6.020269 41 H 5.589510 9.419018 2.144021 9.810778 5.315665 42 H 1.080335 6.930138 4.875679 8.206708 3.150129 43 H 7.622431 1.079864 9.812706 2.942940 8.518561 44 H 3.134926 8.552263 5.900722 8.602974 1.080376 45 H 9.178711 2.745585 11.343459 2.162022 9.655724 46 H 7.215253 4.024578 8.804382 2.146265 6.909323 47 H 10.891923 5.076199 13.183342 3.404404 10.994721 48 H 9.318806 5.884789 11.090358 3.404816 8.700772 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804429 6.147614 8.073920 7.526065 8.390386 33 H 5.750918 4.818742 6.824274 6.056665 6.956163 34 H 7.015426 6.353388 8.221973 7.663004 8.508040 35 H 6.210122 4.757962 7.160874 5.938395 7.045200 36 H 7.669171 6.419512 8.737453 7.657876 8.733880 37 H 6.493469 5.652964 7.607463 6.899607 7.785973 38 H 6.944191 5.172081 7.784656 6.247491 7.483229 39 H 8.780655 6.968219 9.661185 8.040831 9.333629 40 H 11.149560 10.204534 12.379717 11.532004 12.556110 41 H 11.192494 9.447380 12.120998 10.522470 11.817601 42 H 9.263731 8.440777 10.375465 9.645354 10.549611 43 H 2.930450 4.299403 4.259051 5.300288 5.283865 44 H 9.809254 8.158459 10.519615 8.993199 10.147675 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270193 3.313881 0.000000 34 H 9.872143 2.594749 1.778499 0.000000 35 H 8.294536 3.058488 4.278974 4.728825 0.000000 36 H 10.021389 2.493457 4.742651 4.532191 1.775994 37 H 9.104902 2.475119 4.897099 4.856678 1.774472 38 H 8.649767 4.034889 2.569636 3.478565 3.478438 39 H 10.483965 4.302099 4.508541 4.618772 3.515519 40 H 13.915348 4.512833 6.141363 4.679016 6.467923 41 H 12.962923 5.792884 6.572442 6.160345 5.545470 42 H 11.829382 4.755461 3.633469 2.541231 6.740814 43 H 6.623971 5.157246 4.670329 5.287190 5.937303 44 H 11.132179 6.907457 4.774196 5.187606 7.119973 45 H 4.583851 6.829554 6.007319 7.069209 6.643070 46 H 4.598123 5.586626 4.273082 5.818222 3.955042 47 H 2.675285 8.948468 7.739570 9.080461 8.161387 48 H 2.675750 8.057734 6.506923 8.166059 6.183238 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143446 4.684445 2.397749 0.000000 40 H 4.979152 6.186088 6.023264 4.948233 0.000000 41 H 4.515211 6.282277 4.737424 2.494678 4.297680 42 H 6.246841 7.042598 4.523123 5.258041 4.312484 43 H 6.830866 5.624808 6.643515 8.317698 9.353750 44 H 7.182725 8.308132 3.710949 4.566095 6.818806 45 H 7.950092 6.656872 7.497110 9.292695 11.200923 46 H 5.626368 5.096754 4.213104 5.940945 9.436954 47 H 9.706051 8.494108 8.831174 10.722208 13.289959 48 H 7.927391 7.346631 6.302272 8.005914 11.860414 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462230 7.600870 0.000000 44 H 5.546844 4.165933 9.359543 0.000000 45 H 11.636221 9.358187 2.296387 10.332159 0.000000 46 H 8.423866 7.820418 4.765301 7.320156 4.294492 47 H 13.174207 11.229201 4.716394 11.492291 2.455404 48 H 10.457916 10.006247 6.316222 8.899005 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627588 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696526833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275245905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000003119 -0.000002027 2 9 0.000000329 -0.000002097 -0.000000322 3 9 -0.000000359 0.000001775 0.000000275 4 8 -0.000000221 0.000001430 0.000000571 5 7 -0.000000068 -0.000000815 0.000002982 6 7 -0.000000255 -0.000000391 -0.000001354 7 7 -0.000000021 0.000000395 0.000003709 8 7 0.000000356 -0.000000812 0.000005134 9 7 -0.000000467 0.000001727 -0.000000290 10 6 -0.000000086 0.000000113 0.000000203 11 6 0.000000013 -0.000000320 -0.000001631 12 6 0.000000304 -0.000001245 0.000001272 13 6 -0.000000156 0.000000594 0.000000129 14 6 -0.000000206 0.000001040 -0.000002832 15 6 0.000000518 -0.000001072 -0.000001857 16 6 0.000000252 -0.000000426 -0.000000181 17 6 -0.000000312 0.000002176 0.000000541 18 6 -0.000000009 -0.000001256 -0.000001678 19 6 -0.000000109 -0.000000205 -0.000000151 20 6 -0.000000374 0.000002580 0.000000519 21 6 0.000000364 -0.000001491 0.000003641 22 6 0.000000453 -0.000003106 -0.000001766 23 6 -0.000000102 0.000001376 0.000000369 24 6 0.000000174 -0.000000677 -0.000001301 25 6 -0.000000097 0.000000618 0.000005077 26 6 0.000000394 -0.000001536 -0.000001747 27 6 -0.000000141 0.000000893 -0.000000846 28 6 -0.000000013 -0.000000876 -0.000001585 29 6 -0.000000089 0.000001408 -0.000000308 30 6 -0.000000176 0.000000589 -0.000000828 31 6 -0.000000038 0.000001345 -0.000000622 32 1 0.000000188 -0.000001281 -0.000001941 33 1 0.000000297 -0.000001368 0.000001485 34 1 0.000000348 -0.000002326 0.000000936 35 1 -0.000000368 0.000001955 -0.000002445 36 1 -0.000000282 0.000001570 -0.000002785 37 1 -0.000000154 0.000000641 -0.000004055 38 1 -0.000000253 0.000001707 0.000001683 39 1 -0.000000468 0.000003070 0.000000673 40 1 0.000000197 -0.000001107 -0.000000238 41 1 -0.000000604 0.000003803 0.000000760 42 1 0.000000453 -0.000002573 0.000003271 43 1 0.000000631 -0.000003953 -0.000002030 44 1 -0.000000156 0.000001480 0.000005908 45 1 0.000000390 -0.000002745 -0.000002234 46 1 -0.000000283 0.000001461 -0.000000384 47 1 0.000000227 -0.000001596 -0.000001791 48 1 -0.000000439 0.000002641 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000059 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 123 DE= 4.87D-11 DEPred=-3.20D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00309 0.00372 0.00429 0.00479 0.00674 Eigenvalues --- 0.00724 0.01010 0.01199 0.01524 0.01565 Eigenvalues --- 0.01818 0.01915 0.02022 0.02081 0.02103 Eigenvalues --- 0.02150 0.02171 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02226 0.02250 0.02260 0.02278 Eigenvalues --- 0.02281 0.02283 0.02293 0.02383 0.02493 Eigenvalues --- 0.02564 0.02743 0.03163 0.04040 0.04337 Eigenvalues --- 0.04992 0.05266 0.05425 0.05617 0.05661 Eigenvalues --- 0.05752 0.06023 0.06662 0.06917 0.07092 Eigenvalues --- 0.07740 0.08541 0.08845 0.09343 0.12469 Eigenvalues --- 0.14641 0.15231 0.15396 0.15849 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16016 Eigenvalues --- 0.16037 0.16122 0.16177 0.16413 0.16947 Eigenvalues --- 0.17840 0.19811 0.21881 0.22020 0.22355 Eigenvalues --- 0.22812 0.23127 0.23252 0.24030 0.24239 Eigenvalues --- 0.24582 0.24863 0.24979 0.25052 0.25318 Eigenvalues --- 0.25741 0.25954 0.26514 0.27146 0.27616 Eigenvalues --- 0.28938 0.29720 0.30015 0.31402 0.32344 Eigenvalues --- 0.32967 0.33679 0.33831 0.34524 0.34535 Eigenvalues --- 0.34674 0.34690 0.34795 0.35128 0.35459 Eigenvalues --- 0.35490 0.35526 0.35620 0.35662 0.35702 Eigenvalues --- 0.35792 0.35909 0.36092 0.36364 0.36492 Eigenvalues --- 0.36709 0.40784 0.42025 0.42608 0.43042 Eigenvalues --- 0.43400 0.44007 0.45263 0.46020 0.46721 Eigenvalues --- 0.46940 0.47192 0.47632 0.47934 0.48076 Eigenvalues --- 0.48519 0.49392 0.50017 0.51203 0.52229 Eigenvalues --- 0.52561 0.53558 0.55202 0.56747 0.61718 Eigenvalues --- 0.64420 0.65937 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.96363481D-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= 3.08996755D-03 Quartic linear search produced a step of -0.83974. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A45 2.00366 0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25093 A60 2.06835 0.00000 0.00000 -0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 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-0.00000 0.01016 D10 -1.02876 -0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 0.00000 0.00000 0.00000 0.00001 1.05701 D12 3.12069 0.00000 0.00000 0.00000 0.00001 3.12070 D13 1.97174 0.00000 0.00001 0.00001 0.00002 1.97176 D14 -2.22568 0.00000 0.00001 0.00001 0.00002 -2.22566 D15 -0.16199 0.00000 0.00001 0.00001 0.00002 -0.16197 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D18 -3.02862 -0.00000 -0.00001 -0.00000 -0.00001 -3.02863 D19 0.11915 -0.00000 -0.00001 -0.00000 -0.00001 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12645 0.00000 -0.00000 0.00000 -0.00000 -3.12646 D24 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 -0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 -0.00000 0.00000 0.00000 1.25300 D32 -2.98441 -0.00000 -0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 -0.00000 -0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 -0.00000 0.00000 -0.00000 -0.81769 D35 1.22809 -0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93424 0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 -0.00000 -0.00000 0.00000 0.00000 -0.88846 D39 1.23165 0.00000 -0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 -0.00000 -0.00000 -0.00000 -0.00000 -0.85245 D41 -2.95948 -0.00000 -0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 -0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 -0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 -0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 -0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 0.00000 -0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 -0.00000 -0.00000 -0.00000 1.20509 D48 -3.06856 0.00000 -0.00000 0.00000 -0.00000 -3.06856 D49 0.06725 -0.00000 -0.00000 0.00000 -0.00000 0.06725 D50 1.15202 -0.00000 -0.00000 0.00000 -0.00000 1.15202 D51 -1.99535 -0.00000 -0.00001 0.00000 -0.00000 -1.99535 D52 -0.96662 0.00000 -0.00000 0.00000 -0.00000 -0.96662 D53 2.16919 -0.00000 -0.00001 0.00000 -0.00000 2.16919 D54 1.11849 -0.00000 -0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 -0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 -0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 0.00000 -0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 -0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 -0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 -0.00000 -0.00000 -0.00000 -1.03089 D63 1.93037 -0.00000 -0.00000 0.00001 0.00001 1.93038 D64 -1.22092 -0.00000 -0.00000 0.00001 0.00001 -1.22091 D65 -2.17150 -0.00000 -0.00000 0.00001 0.00001 -2.17149 D66 0.96040 0.00000 -0.00000 0.00001 0.00001 0.96040 D67 -0.10447 -0.00000 -0.00000 0.00001 0.00001 -0.10446 D68 3.02743 0.00000 -0.00000 0.00001 0.00001 3.02744 D69 -0.00383 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 -0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 -0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 0.00000 0.01570 D75 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 -0.00000 0.00000 -0.00000 -3.13131 D77 3.13837 -0.00000 -0.00000 0.00000 0.00000 3.13837 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00163 D79 0.00294 -0.00000 -0.00000 0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D88 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92705 -0.00000 -0.00004 -0.00001 -0.00005 -2.92710 D90 0.21621 -0.00000 -0.00004 -0.00001 -0.00005 0.21616 D91 0.22940 -0.00000 -0.00005 -0.00001 -0.00005 0.22935 D92 -2.91052 -0.00000 -0.00005 -0.00001 -0.00006 -2.91058 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000025 0.000004 NO Predicted change in Energy=-1.566638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705555 2.595684 2 9 0 -3.549862 -0.990125 1.769171 3 9 0 -6.992507 -0.954782 -1.395888 4 8 0 -0.814897 0.233596 -1.268213 5 7 0 -2.115213 2.018410 0.699888 6 7 0 1.554678 -1.054357 0.250366 7 7 0 -1.846371 2.725112 -0.422566 8 7 0 -3.654795 3.571708 0.625246 9 7 0 8.629475 0.996627 -1.668674 10 6 0 -1.513365 -0.223579 -0.136424 11 6 0 -0.879283 -1.582876 0.286748 12 6 0 -1.363349 0.816527 1.001547 13 6 0 -2.998601 -0.432832 -0.467602 14 6 0 -0.818256 -2.562415 -0.889772 15 6 0 0.488377 -1.411240 0.896979 16 6 0 -3.943182 -0.800830 0.488948 17 6 0 -3.470805 -0.251725 -1.767521 18 6 0 2.657451 -0.985974 1.075779 19 6 0 -5.286570 -0.982319 0.210845 20 6 0 -4.810222 -0.423500 -2.099740 21 6 0 -3.199263 2.529244 1.301076 22 6 0 2.415497 -1.303210 2.383777 23 6 0 -5.696059 -0.785862 -1.098637 24 6 0 3.952191 -0.574304 0.499657 25 6 0 -2.796597 3.644124 -0.421181 26 6 0 5.150545 -0.725518 1.208338 27 6 0 3.987685 -0.017242 -0.784447 28 6 0 6.355412 -0.321161 0.656529 29 6 0 5.187286 0.388608 -1.347576 30 6 0 6.376825 0.239187 -0.626054 31 6 0 7.622631 0.657847 -1.202974 32 1 0 -1.531814 -1.999884 1.058744 33 1 0 -0.308645 1.079691 1.102030 34 1 0 -1.729313 0.428595 1.951050 35 1 0 -0.158122 -2.178141 -1.668075 36 1 0 -1.813817 -2.714003 -1.313561 37 1 0 -0.436529 -3.528284 -0.550777 38 1 0 -1.009720 1.181067 -1.368045 39 1 0 -2.757254 0.025032 -2.533758 40 1 0 -5.983813 -1.264675 0.989165 41 1 0 -5.164377 -0.280496 -3.113270 42 1 0 -3.607920 2.119701 2.213434 43 1 0 3.100209 -1.310117 3.218779 44 1 0 -2.865121 4.390455 -1.199324 45 1 0 5.151561 -1.173630 2.195730 46 1 0 3.060951 0.095240 -1.334424 47 1 0 7.278860 -0.442958 1.210986 48 1 0 5.206599 0.821640 -2.341218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601465 4.266525 6.292171 0.000000 5 N 5.072928 3.500409 6.084418 2.958007 0.000000 6 N 2.560173 5.326089 8.704852 3.095123 4.807501 7 N 5.961465 4.637735 6.400914 2.826077 1.353369 8 N 7.157614 4.704242 5.976154 4.774222 2.188291 9 N 9.348760 12.810239 15.745753 9.483604 11.049998 10 C 3.851420 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371600 2.391991 3.829813 12 C 3.662657 2.938380 6.369667 2.406745 1.449421 13 C 5.013801 2.370152 4.133453 2.419435 2.855169 14 C 3.921312 4.123560 6.400158 2.821508 5.019270 15 C 1.745436 4.152762 7.837680 3.015305 4.310455 16 C 5.233189 1.352592 3.588132 3.734143 3.366612 17 C 6.249753 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245923 9.961516 4.363353 5.652074 19 C 6.540927 2.333366 2.343623 4.864352 4.393295 20 C 7.397923 4.108290 2.353728 4.133502 4.589544 21 C 5.940814 3.567631 5.813841 4.190042 1.340725 22 C 1.715843 6.005104 10.144841 5.112166 5.864808 23 C 7.495836 3.587786 1.340772 4.989369 4.890920 24 C 3.982047 7.620064 11.114147 5.148125 6.601185 25 C 7.097682 5.180861 6.301242 4.034390 2.089026 26 C 4.706722 8.722479 12.421283 6.529908 7.783245 27 C 4.968615 8.017611 11.037095 4.833398 6.602461 28 C 6.080643 9.989992 13.519646 7.444845 8.787887 29 C 6.287031 9.378315 12.253751 6.004709 7.757246 30 C 6.760105 10.285302 13.444599 7.220336 8.777156 31 C 8.191296 11.677931 14.705103 8.448439 10.014870 32 H 2.775940 2.365763 6.077551 3.304108 4.076250 33 H 3.336578 3.903167 7.419750 2.567142 2.075235 34 H 3.342431 2.315221 6.388814 3.352288 2.059571 35 H 4.387229 4.972921 6.948346 2.531347 5.200817 36 H 4.788412 3.935588 5.469960 3.112594 5.151752 37 H 3.828401 4.638670 7.093517 3.848327 5.928571 38 H 5.213368 4.583505 6.352666 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327629 3.852563 40 H 6.947509 2.570584 2.608060 5.835946 5.082164 41 H 8.350637 5.191191 2.597330 4.752526 5.396531 42 H 5.819470 3.141935 5.825382 4.845641 2.128205 43 H 2.452851 6.813751 11.103348 6.151764 6.680159 44 H 8.044391 6.183161 6.756146 4.635477 3.129852 45 H 4.440705 8.713805 12.665939 7.041150 8.076674 46 H 4.896769 7.383304 10.108331 3.878882 5.884699 47 H 6.781882 10.856896 14.516531 8.491940 9.724616 48 H 7.107953 9.841413 12.363960 6.144554 8.018075 6 7 8 9 10 6 N 0.000000 7 N 5.128778 0.000000 8 N 6.977078 2.255001 0.000000 9 N 7.611965 10.690359 12.759169 0.000000 10 C 3.201981 2.981200 4.423807 10.330241 0.000000 11 C 2.490948 4.471818 5.864110 10.044600 1.558469 12 C 3.546739 2.429837 3.603241 10.345001 1.548969 13 C 4.651249 3.361885 4.202528 11.777014 1.536031 14 C 3.033969 5.406778 6.925943 10.125862 2.553598 15 C 1.297101 4.929671 6.486099 8.868927 2.546651 16 C 5.508871 4.202350 4.384157 12.882464 2.574553 17 C 5.474629 3.648185 4.514180 12.164905 2.548105 18 C 1.379164 6.025082 7.798711 6.864969 4.409806 19 C 6.841741 5.097179 4.855263 14.181154 3.864371 20 C 6.814171 4.638005 4.972147 13.521391 3.842375 21 C 6.045341 2.199915 1.323249 12.291760 3.533652 22 C 2.313953 6.501266 7.981585 7.766926 4.790926 23 C 7.380047 5.253962 5.111453 14.447254 4.328620 24 C 2.457776 6.734980 8.664376 5.389478 5.513611 25 C 6.438967 1.321936 1.355270 11.794939 4.084960 26 C 3.735787 7.970165 9.815302 4.831764 6.816745 27 C 2.840065 6.456599 8.560099 4.832805 5.542928 28 C 4.873355 8.815524 10.740561 3.509202 7.909231 29 C 4.222726 7.469085 9.602424 3.510193 6.836694 30 C 5.068971 8.593147 10.644474 2.595227 7.918900 31 C 6.470231 9.723405 11.790390 1.159907 9.240176 32 H 3.327751 4.961735 5.978093 10.939364 2.141034 33 H 2.958288 2.719633 4.199308 9.358081 2.164170 34 H 3.984479 3.304807 3.917192 10.987700 2.197615 35 H 2.806597 5.333233 7.109628 9.343501 2.828948 36 H 4.067807 5.511707 6.830691 11.088608 2.770945 37 H 3.275217 6.411635 7.883537 10.193966 3.500334 38 H 3.767295 1.994491 4.084702 9.645645 1.934833 39 H 5.244920 3.546445 4.833611 11.460801 2.712246 40 H 7.577526 5.918599 5.380275 15.024173 4.726070 41 H 7.553715 5.223288 5.576272 13.927966 4.711129 42 H 6.370298 3.227705 2.152409 12.887432 3.924278 43 H 3.356420 7.349226 8.728614 7.731820 5.807152 44 H 7.161160 2.101088 2.150113 11.994336 4.924055 45 H 4.090994 8.427734 10.126033 5.633784 7.124800 46 H 2.470221 5.641766 7.812002 5.650901 4.739326 47 H 5.836339 9.796683 11.662137 3.491277 8.897576 48 H 4.855121 7.553067 9.741000 3.492709 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491972 17 C 3.564824 3.640092 1.394835 3.625706 4.911126 18 C 3.672513 4.406966 5.888881 4.292912 2.217589 19 C 4.448664 4.387793 2.448884 4.865582 5.831361 20 C 4.742548 4.799644 2.438428 4.687725 6.166936 21 C 4.829152 2.528576 3.455775 6.032744 5.411968 22 C 3.915522 4.547913 6.180645 4.770626 2.436396 23 C 5.075023 5.074525 2.792690 5.195453 6.528464 24 C 4.940211 5.517360 7.019196 5.351659 3.585572 25 C 5.612379 3.474718 4.082221 6.531044 6.171330 26 C 6.159806 6.697124 8.324843 6.588083 4.722602 27 C 5.223605 5.702500 7.005804 5.439308 4.124995 28 C 7.353194 7.809778 9.421979 7.673055 5.972285 29 C 6.584909 6.972253 8.273927 6.707060 5.509740 30 C 7.536857 7.930491 9.400815 7.725782 6.302170 31 C 8.917547 9.253806 10.702379 9.039732 7.719359 32 H 1.093467 2.822024 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182334 2.623362 34 H 2.745627 1.089025 2.864093 4.224504 3.068258 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447286 37 H 2.163814 4.705963 4.019074 1.092491 2.726413 38 H 3.224087 2.423409 2.714979 3.778764 3.754289 39 H 3.750654 3.881729 2.129997 3.627298 4.936290 40 H 5.162448 5.067568 3.424270 5.647788 6.474506 41 H 5.623020 5.708152 3.422477 5.388865 7.022415 42 H 4.986648 2.864443 3.751620 6.271708 5.565990 43 H 4.950511 5.418679 7.180147 5.814018 3.496090 44 H 6.467817 4.457816 4.880300 7.254508 7.021403 45 H 6.338988 6.915984 8.606233 6.862052 4.846493 46 H 4.579270 5.054844 6.143973 4.723250 3.723812 47 H 8.289084 8.736014 10.413643 8.629517 6.866354 48 H 7.051657 7.371453 8.509374 7.060977 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507472 4.150158 6.834370 4.228064 4.783245 22 C 6.653988 7.279247 1.367493 8.009147 8.549083 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898629 7.768206 1.475716 9.252275 9.141087 25 C 4.679809 4.176701 7.309264 5.291824 4.839196 26 C 9.122448 9.132792 2.510164 10.487817 10.500070 27 C 8.070576 7.526652 2.483628 9.377302 8.904954 28 C 10.311120 10.121036 3.780564 11.669255 11.501255 29 C 9.388985 8.691889 3.763269 10.677537 10.058600 30 C 10.432038 9.925712 4.269777 11.757009 11.303137 31 C 11.779574 11.144970 5.705074 13.089557 12.511967 32 H 2.752652 3.847534 4.310249 3.981528 4.817568 33 H 4.137885 4.472834 3.614607 5.461304 5.724955 34 H 2.924114 4.162139 4.691567 4.203935 5.160132 35 H 4.569072 3.833385 4.108218 5.591181 4.990704 36 H 3.382820 3.002416 5.356051 4.169239 3.852651 37 H 4.562527 4.628514 4.322238 5.530363 5.582845 38 H 3.997692 2.875658 4.910854 5.046244 4.189729 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408189 4.635781 7.084797 4.055953 5.149454 43 H 7.571044 8.316345 2.212137 8.915895 9.573278 44 H 5.564344 4.715881 8.036224 6.059595 5.269567 45 H 9.261017 9.534278 2.740454 10.626897 10.874321 46 H 7.292840 6.555288 2.672249 8.557459 7.925286 47 H 11.250939 11.156315 4.655165 12.616704 12.534240 48 H 9.713946 8.762339 4.630496 10.948694 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883711 0.000000 23 C 4.794011 8.842635 0.000000 24 C 7.836937 2.538235 9.782026 0.000000 25 C 2.090758 7.714261 5.337659 8.011817 0.000000 26 C 8.962219 3.032470 11.089391 1.400410 9.214454 27 C 7.904823 3.763394 9.719280 1.400180 7.717775 28 C 9.991600 4.412566 12.187474 2.421603 10.032159 29 C 9.051624 4.946520 10.949364 2.421763 8.671735 30 C 10.032928 5.208665 12.125534 2.794252 9.787095 31 C 11.264359 6.620028 13.397115 4.229572 10.866893 32 H 4.832402 4.221650 4.844490 5.693783 5.970317 33 H 3.239830 3.839536 6.111257 4.610127 3.884121 34 H 2.644985 4.512854 5.148842 5.949103 4.135965 35 H 6.342229 4.879192 5.738593 4.915895 6.512685 36 H 6.020584 5.792041 4.340014 6.411936 6.495228 37 H 6.910551 4.657962 5.956819 5.393539 7.551832 38 H 3.706196 5.655078 5.089515 5.584818 3.186869 39 H 4.601348 7.259733 3.369525 7.387656 4.190747 40 H 4.716442 8.514389 2.161245 9.971981 6.020277 41 H 5.589523 9.419021 2.144021 9.810778 5.315672 42 H 1.080335 6.930143 4.875699 8.206703 3.150129 43 H 7.622442 1.079864 9.812709 2.942943 8.518576 44 H 3.134926 8.552272 5.900730 8.602971 1.080376 45 H 9.178668 2.745578 11.343460 2.162023 9.655682 46 H 7.215298 4.024586 8.804383 2.146265 6.909375 47 H 10.891885 5.076197 13.183340 3.404404 10.994682 48 H 9.318838 5.884795 11.090358 3.404816 8.700811 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750898 4.818766 6.824259 6.056684 6.956164 34 H 7.015415 6.353407 8.221964 7.663020 8.508044 35 H 6.210138 4.757941 7.160886 5.938376 7.045198 36 H 7.669185 6.419495 8.737463 7.657859 8.733878 37 H 6.493487 5.652936 7.607476 6.899582 7.785967 38 H 6.944183 5.172097 7.784649 6.247503 7.483230 39 H 8.780655 6.968219 9.661184 8.040830 9.333627 40 H 11.149558 10.204536 12.379715 11.532006 12.556110 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263703 8.440796 10.375440 9.645369 10.549605 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809226 8.158484 10.519589 8.993221 10.147671 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270195 3.313880 0.000000 34 H 9.872146 2.594749 1.778499 0.000000 35 H 8.294532 3.058488 4.278973 4.728824 0.000000 36 H 10.021385 2.493457 4.742652 4.532191 1.775994 37 H 9.104895 2.475120 4.897098 4.856678 1.774472 38 H 8.649768 4.034890 2.569641 3.478566 3.478436 39 H 10.483962 4.302100 4.508542 4.618769 3.515518 40 H 13.915347 4.512833 6.141362 4.679012 6.467922 41 H 12.962920 5.792884 6.572442 6.160342 5.545470 42 H 11.829376 4.755470 3.633464 2.541230 6.740821 43 H 6.623977 5.157244 4.670342 5.287205 5.937299 44 H 11.132175 6.907461 4.774197 5.187606 7.119974 45 H 4.583850 6.829563 6.007285 7.069188 6.643099 46 H 4.598122 5.586617 4.273129 5.818255 3.954999 47 H 2.675286 8.948473 7.739545 9.080445 8.161406 48 H 2.675750 8.057726 6.506955 8.166084 6.183206 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143449 4.684447 2.397744 0.000000 40 H 4.979153 6.186090 6.023262 4.948233 0.000000 41 H 4.515214 6.282280 4.737420 2.494679 4.297680 42 H 6.246855 7.042608 4.523127 5.258052 4.312505 43 H 6.830861 5.624796 6.643528 8.317703 9.353753 44 H 7.182731 8.308135 3.710951 4.566100 6.818814 45 H 7.950118 6.656910 7.497097 9.292696 11.200921 46 H 5.626336 5.096704 4.213136 5.940946 9.436959 47 H 9.706068 8.494131 8.831161 10.722206 13.289955 48 H 7.927364 7.346592 6.302291 8.005911 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046262 0.000000 43 H 10.462234 7.600879 0.000000 44 H 5.546851 4.165933 9.359558 0.000000 45 H 11.636225 9.358143 2.296367 10.332116 0.000000 46 H 8.423864 7.820459 4.765315 7.320209 4.294493 47 H 13.174207 11.229163 4.716388 11.492251 2.455403 48 H 10.457912 10.006277 6.316235 8.899047 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833524 0.0627588 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689953695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268673287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3342 2933. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000462 -0.000003130 -0.000002071 2 9 0.000000355 -0.000002100 -0.000000380 3 9 -0.000000306 0.000001790 0.000000305 4 8 -0.000000269 0.000001549 0.000000578 5 7 0.000000185 -0.000000668 0.000003107 6 7 -0.000000134 -0.000000518 -0.000001424 7 7 0.000000018 0.000000558 0.000003572 8 7 0.000000357 -0.000000794 0.000005182 9 7 -0.000000401 0.000001748 -0.000000291 10 6 -0.000000050 0.000000095 0.000000103 11 6 0.000000053 -0.000000308 -0.000001640 12 6 0.000000198 -0.000001345 0.000001281 13 6 -0.000000109 0.000000659 0.000000195 14 6 -0.000000215 0.000001053 -0.000002803 15 6 0.000000405 -0.000001148 -0.000001758 16 6 0.000000171 -0.000000512 -0.000000099 17 6 -0.000000329 0.000002106 0.000000454 18 6 0.000000100 -0.000001450 -0.000001678 19 6 -0.000000066 -0.000000186 -0.000000131 20 6 -0.000000407 0.000002586 0.000000540 21 6 0.000000070 -0.000001550 0.000003667 22 6 0.000000370 -0.000002782 -0.000001756 23 6 -0.000000172 0.000001374 0.000000290 24 6 0.000000146 -0.000000688 -0.000001316 25 6 -0.000000018 0.000000467 0.000005000 26 6 0.000000312 -0.000001660 -0.000001797 27 6 -0.000000192 0.000000976 -0.000000687 28 6 0.000000046 -0.000000854 -0.000001510 29 6 -0.000000179 0.000001422 -0.000000422 30 6 -0.000000132 0.000000561 -0.000000781 31 6 -0.000000029 0.000001362 -0.000000670 32 1 0.000000142 -0.000001284 -0.000001967 33 1 0.000000262 -0.000001319 0.000001416 34 1 0.000000411 -0.000002331 0.000000983 35 1 -0.000000366 0.000001960 -0.000002431 36 1 -0.000000311 0.000001577 -0.000002800 37 1 -0.000000167 0.000000636 -0.000004040 38 1 -0.000000196 0.000001659 0.000001715 39 1 -0.000000495 0.000003059 0.000000672 40 1 0.000000182 -0.000001096 -0.000000253 41 1 -0.000000593 0.000003805 0.000000776 42 1 0.000000486 -0.000002600 0.000003336 43 1 0.000000609 -0.000003906 -0.000002025 44 1 -0.000000143 0.000001461 0.000005919 45 1 0.000000392 -0.000002717 -0.000002253 46 1 -0.000000261 0.000001435 -0.000000391 47 1 0.000000225 -0.000001564 -0.000001792 48 1 -0.000000419 0.000002612 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001624 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 0.000000085 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 124 DE= -6.23D-11 DEPred=-1.57D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00309 0.00335 0.00422 0.00461 0.00650 Eigenvalues --- 0.00707 0.01015 0.01197 0.01522 0.01568 Eigenvalues --- 0.01827 0.01942 0.02022 0.02083 0.02103 Eigenvalues --- 0.02150 0.02172 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02226 0.02250 0.02260 0.02278 Eigenvalues --- 0.02280 0.02282 0.02294 0.02382 0.02494 Eigenvalues --- 0.02565 0.02743 0.03269 0.04093 0.04294 Eigenvalues --- 0.04992 0.05270 0.05451 0.05617 0.05669 Eigenvalues --- 0.05797 0.06020 0.06665 0.06924 0.07091 Eigenvalues --- 0.07744 0.08566 0.08849 0.09343 0.12474 Eigenvalues --- 0.14641 0.15258 0.15398 0.15849 0.15986 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16016 Eigenvalues --- 0.16037 0.16123 0.16180 0.16411 0.16977 Eigenvalues --- 0.17879 0.19805 0.21930 0.22063 0.22490 Eigenvalues --- 0.22812 0.23122 0.23262 0.24029 0.24240 Eigenvalues --- 0.24590 0.24860 0.24984 0.25112 0.25426 Eigenvalues --- 0.25739 0.25952 0.26534 0.27148 0.27617 Eigenvalues --- 0.28938 0.29714 0.30019 0.31421 0.32330 Eigenvalues --- 0.32985 0.33788 0.33836 0.34525 0.34535 Eigenvalues --- 0.34675 0.34692 0.34805 0.35129 0.35467 Eigenvalues --- 0.35490 0.35527 0.35629 0.35669 0.35714 Eigenvalues --- 0.35793 0.35962 0.36095 0.36390 0.36495 Eigenvalues --- 0.36959 0.40785 0.42079 0.42607 0.43041 Eigenvalues --- 0.43454 0.44095 0.45375 0.46020 0.46721 Eigenvalues --- 0.46937 0.47346 0.47634 0.47980 0.48069 Eigenvalues --- 0.48705 0.49393 0.50037 0.51484 0.52273 Eigenvalues --- 0.52570 0.53568 0.55180 0.56804 0.61756 Eigenvalues --- 0.64542 0.65944 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.40862373D-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= 3.09094692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09110 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -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 0.000229 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.083039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705515 2.595682 2 9 0 -3.549854 -0.990168 1.769160 3 9 0 -6.992508 -0.954774 -1.395890 4 8 0 -0.814899 0.233619 -1.268207 5 7 0 -2.115235 2.018404 0.699906 6 7 0 1.554686 -1.054355 0.250359 7 7 0 -1.846392 2.725119 -0.422541 8 7 0 -3.654833 3.571684 0.625265 9 7 0 8.629504 0.996565 -1.668685 10 6 0 -1.513366 -0.223572 -0.136424 11 6 0 -0.879276 -1.582869 0.286738 12 6 0 -1.363360 0.816526 1.001557 13 6 0 -2.998601 -0.432829 -0.467604 14 6 0 -0.818246 -2.562398 -0.889790 15 6 0 0.488383 -1.411229 0.896971 16 6 0 -3.943178 -0.800850 0.488942 17 6 0 -3.470809 -0.251698 -1.767518 18 6 0 2.657456 -0.985958 1.075777 19 6 0 -5.286566 -0.982339 0.210838 20 6 0 -4.810226 -0.423472 -2.099736 21 6 0 -3.199296 2.529219 1.301089 22 6 0 2.415494 -1.303172 2.383778 23 6 0 -5.696059 -0.785857 -1.098639 24 6 0 3.952199 -0.574303 0.499654 25 6 0 -2.796629 3.644120 -0.421155 26 6 0 5.150545 -0.725472 1.208359 27 6 0 3.987708 -0.017299 -0.784476 28 6 0 6.355416 -0.321130 0.656548 29 6 0 5.187315 0.388534 -1.347607 30 6 0 6.376844 0.239157 -0.626061 31 6 0 7.622655 0.657801 -1.202983 32 1 0 -1.531805 -1.999886 1.058732 33 1 0 -0.308659 1.079700 1.102043 34 1 0 -1.729323 0.428583 1.951056 35 1 0 -0.158115 -2.178114 -1.668091 36 1 0 -1.813807 -2.713989 -1.313578 37 1 0 -0.436512 -3.528268 -0.550804 38 1 0 -1.009720 1.181091 -1.368025 39 1 0 -2.757262 0.025078 -2.533752 40 1 0 -5.983805 -1.264713 0.989155 41 1 0 -5.164385 -0.280447 -3.113262 42 1 0 -3.607957 2.119664 2.213441 43 1 0 3.100201 -1.310068 3.218785 44 1 0 -2.865157 4.390457 -1.199292 45 1 0 5.151551 -1.173535 2.195773 46 1 0 3.060981 0.095149 -1.334472 47 1 0 7.278857 -0.442892 1.211026 48 1 0 5.206638 0.821519 -2.341269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447286 0.000000 3 F 8.752897 4.676608 0.000000 4 O 4.601451 4.266524 6.292172 0.000000 5 N 5.072898 3.500420 6.084401 2.958006 0.000000 6 N 2.560173 5.326087 8.704860 3.095134 4.807522 7 N 5.961435 4.637747 6.400901 2.826076 1.353370 8 N 7.157584 4.704254 5.976116 4.774217 2.188290 9 N 9.348762 12.810255 15.745774 9.483629 11.050058 10 C 3.851405 2.892439 5.669383 1.406347 2.467418 11 C 2.834922 3.111408 6.371605 2.391992 3.829813 12 C 3.662629 2.938385 6.369659 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855163 14 C 3.921325 4.123543 6.400164 2.821510 5.019269 15 C 1.745436 4.152753 7.837684 3.015305 4.310458 16 C 5.233173 1.352592 3.588133 3.734143 3.366611 17 C 6.249748 3.613818 3.610372 2.745669 3.616507 18 C 2.534641 6.245918 9.961521 4.363356 5.652084 19 C 6.540915 2.333367 2.343623 4.864353 4.393289 20 C 7.397919 4.108290 2.353728 4.133503 4.589524 21 C 5.940785 3.567641 5.813807 4.190037 1.340725 22 C 1.715843 6.005089 10.144839 5.112158 5.864793 23 C 7.495829 3.587786 1.340772 4.989369 4.890904 24 C 3.982048 7.620065 11.114156 5.148136 6.601211 25 C 7.097652 5.180873 6.301216 4.034386 2.089025 26 C 4.706721 8.722471 12.421289 6.529913 7.783247 27 C 4.968618 8.017628 11.037111 4.833425 6.602529 28 C 6.080642 9.989990 13.519656 7.444855 8.787903 29 C 6.287034 9.378335 12.253770 6.004738 7.757320 30 C 6.760106 10.285312 13.444615 7.220357 8.777204 31 C 8.191299 11.677945 14.705122 8.448462 10.014926 32 H 2.775940 2.365748 6.077557 3.304110 4.076248 33 H 3.336549 3.903170 7.419743 2.567142 2.075234 34 H 3.342401 2.315226 6.388805 3.352288 2.059572 35 H 4.387242 4.972907 6.948350 2.531349 5.200816 36 H 4.788423 3.935568 5.469968 3.112598 5.151749 37 H 3.828426 4.638651 7.093527 3.848329 5.928571 38 H 5.213343 4.583512 6.352673 0.972432 2.489899 39 H 6.456334 4.491545 4.493568 2.327630 3.852543 40 H 6.947495 2.570584 2.608061 5.835946 5.082161 41 H 8.350635 5.191191 2.597329 4.752528 5.396507 42 H 5.819443 3.141944 5.825343 4.845638 2.128206 43 H 2.452851 6.813734 11.103343 6.151754 6.680138 44 H 8.044362 6.183174 6.756121 4.635473 3.129851 45 H 4.440702 8.713786 12.665941 7.041149 8.076650 46 H 4.896774 7.383331 10.108351 3.878920 5.884796 47 H 6.781880 10.856887 14.516538 8.491946 9.724617 48 H 7.107957 9.841442 12.363985 6.144591 8.018173 6 7 8 9 10 6 N 0.000000 7 N 5.128797 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611967 10.690424 12.759247 0.000000 10 C 3.201991 2.981199 4.423802 10.330264 0.000000 11 C 2.490948 4.471818 5.864106 10.044603 1.558469 12 C 3.546758 2.429836 3.603241 10.345044 1.548969 13 C 4.651257 3.361882 4.202515 11.777036 1.536031 14 C 3.033964 5.406778 6.925936 10.125851 2.553597 15 C 1.297101 4.929672 6.486100 8.868930 2.546651 16 C 5.508874 4.202353 4.384151 12.882483 2.574552 17 C 5.474641 3.648169 4.514148 12.164929 2.548106 18 C 1.379164 6.025089 7.798722 6.864971 4.409809 19 C 6.841746 5.097177 4.855248 14.181173 3.864370 20 C 6.814182 4.637987 4.972106 13.521414 3.842375 21 C 6.045361 2.199916 1.323248 12.291831 3.533647 22 C 2.313953 6.501248 7.981570 7.766928 4.790918 23 C 7.380054 5.253951 5.111420 14.447274 4.328619 24 C 2.457777 6.735005 8.664406 5.389480 5.513621 25 C 6.438987 1.321936 1.355270 11.795015 4.084957 26 C 3.735790 7.970166 9.815306 4.831764 6.816748 27 C 2.840064 6.456669 8.560176 4.832806 5.542953 28 C 4.873358 8.815539 10.740581 3.509203 7.909239 29 C 4.222726 7.469164 9.602513 3.510194 6.836721 30 C 5.068973 8.593197 10.644534 2.595228 7.918919 31 C 6.470234 9.723464 11.790460 1.159907 9.240197 32 H 3.327750 4.961734 5.978088 10.939365 2.141034 33 H 2.958312 2.719630 4.199308 9.358130 2.164171 34 H 3.984494 3.304806 3.917193 10.987739 2.197615 35 H 2.806595 5.333233 7.109620 9.343492 2.828947 36 H 4.067804 5.511706 6.830679 11.088600 2.770944 37 H 3.275206 6.411635 7.883531 10.193940 3.500334 38 H 3.767303 1.994488 4.084699 9.645677 1.934834 39 H 5.244935 3.546423 4.833574 11.460827 2.712247 40 H 7.577527 5.918601 5.380266 15.024190 4.726069 41 H 7.553728 5.223264 5.576222 13.927991 4.711130 42 H 6.370320 3.227706 2.152409 12.887501 3.924274 43 H 3.356420 7.349202 8.728593 7.731824 5.807142 44 H 7.161179 2.101089 2.150113 11.994418 4.924052 45 H 4.091000 8.427709 10.126007 5.633784 7.124794 46 H 2.470217 5.641868 7.812108 5.650902 4.739362 47 H 5.836343 9.796683 11.662140 3.491277 8.897578 48 H 4.855120 7.553174 9.741119 3.492710 7.149266 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528504 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898755 3.870192 2.494992 0.000000 16 C 3.168586 3.087740 1.393788 3.843065 4.491968 17 C 3.564832 3.640085 1.394835 3.625718 4.911132 18 C 3.672513 4.406974 5.888884 4.292914 2.217589 19 C 4.448663 4.387789 2.448884 4.865578 5.831360 20 C 4.742555 4.799635 2.438428 4.687738 6.166942 21 C 4.829148 2.528577 3.455761 6.032737 5.411970 22 C 3.915522 4.547900 6.180639 4.770636 2.436396 23 C 5.075027 5.074518 2.792690 5.195458 6.528466 24 C 4.940212 5.517380 7.019204 5.351656 3.585573 25 C 5.612376 3.474717 4.082213 6.531040 6.171330 26 C 6.159810 6.697125 8.324846 6.588094 4.722603 27 C 5.223604 5.702553 7.005825 5.439284 4.124995 28 C 7.353198 7.809789 9.421987 7.673061 5.972286 29 C 6.584909 6.972309 8.273950 6.707037 5.509740 30 C 7.536860 7.930527 9.400832 7.725773 6.302172 31 C 8.917550 9.253846 10.702398 9.039722 7.719361 32 H 1.093468 2.822024 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462271 4.182338 2.623367 34 H 2.745628 1.089025 2.864090 4.224503 3.068260 35 H 2.166967 4.188974 3.543380 1.090504 2.754200 36 H 2.171127 4.245855 2.706122 1.092575 3.447288 37 H 2.163815 4.705965 4.019075 1.092491 2.726415 38 H 3.224087 2.423404 2.714985 3.778767 3.754284 39 H 3.750665 3.881721 2.129997 3.627317 4.936299 40 H 5.162444 5.067565 3.424270 5.647780 6.474502 41 H 5.623030 5.708141 3.422477 5.388883 7.022423 42 H 4.986645 2.864445 3.751604 6.271701 5.565994 43 H 4.950510 5.418660 7.180139 5.814029 3.496090 44 H 6.467815 4.457815 4.880293 7.254504 7.021404 45 H 6.338994 6.915965 8.606230 6.862078 4.846496 46 H 4.579267 5.054920 6.144001 4.723208 3.723812 47 H 8.289088 8.736013 10.413646 8.629531 6.866356 48 H 7.051655 7.371525 8.509403 7.060942 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629253 6.795520 0.000000 19 C 1.383825 2.782931 7.990971 0.000000 20 C 2.755983 1.390652 8.134282 2.424456 0.000000 21 C 3.507464 4.150129 6.834382 4.228047 4.783209 22 C 6.653979 7.279246 1.367493 8.009140 8.549082 23 C 2.365001 2.384211 8.634196 1.386008 1.384998 24 C 7.898634 7.768217 1.475717 9.252281 9.141098 25 C 4.679808 4.176674 7.309273 5.291817 4.839164 26 C 9.122447 9.132801 2.510165 10.487818 10.500079 27 C 8.070594 7.526672 2.483629 9.377319 8.904972 28 C 10.311123 10.121049 3.780564 11.669259 11.501267 29 C 9.389006 8.691912 3.763270 10.677557 10.058622 30 C 10.432051 9.925731 4.269779 11.757023 11.303156 31 C 11.779591 11.144992 5.705077 13.089574 12.511988 32 H 2.752647 3.847543 4.310248 3.981527 4.817577 33 H 4.137884 4.472828 3.614619 5.461301 5.724947 34 H 2.924113 4.162132 4.691574 4.203931 5.160124 35 H 4.569064 3.833393 4.108222 5.591177 4.990714 36 H 3.382809 3.002431 5.356052 4.169234 3.852666 37 H 4.562520 4.628527 4.322238 5.530360 5.582860 38 H 3.997698 2.875663 4.910850 5.046252 4.189734 39 H 3.350407 1.082991 6.585595 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839015 2.163343 8.900954 3.399592 1.083106 42 H 3.408177 4.635752 7.084812 4.055930 5.149416 43 H 7.571032 8.316341 2.212137 8.915885 9.573274 44 H 5.564344 4.715856 8.036232 6.059590 5.269536 45 H 9.261008 9.534283 2.740454 10.626891 10.874328 46 H 7.292866 6.555312 2.672251 8.557483 7.925308 47 H 11.250938 11.156325 4.655165 12.616704 12.534251 48 H 9.713974 8.762367 4.630497 10.948721 10.096826 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793980 8.842631 0.000000 24 C 7.836966 2.538236 9.782034 0.000000 25 C 2.090758 7.714245 5.337637 8.011845 0.000000 26 C 8.962224 3.032467 11.089396 1.400409 9.214457 27 C 7.904895 3.763398 9.719297 1.400180 7.717851 28 C 9.991620 4.412564 12.187482 2.421604 10.032178 29 C 9.051705 4.946524 10.949384 2.421763 8.671823 30 C 10.032983 5.208667 12.125550 2.794253 9.787153 31 C 11.264423 6.620031 13.397134 4.229574 10.866961 32 H 4.832397 4.221649 4.844495 5.693782 5.970314 33 H 3.239832 3.839522 6.111251 4.610153 3.884119 34 H 2.644986 4.512840 5.148834 5.949121 4.135965 35 H 6.342223 4.879204 5.738595 4.915894 6.512681 36 H 6.020573 5.792049 4.340020 6.411934 6.495221 37 H 6.910545 4.657978 5.956826 5.393529 7.551828 38 H 3.706193 5.655058 5.089522 5.584826 3.186866 39 H 4.601318 7.259735 3.369525 7.387671 4.190713 40 H 4.716430 8.514380 2.161246 9.971984 6.020274 41 H 5.589481 9.419022 2.144021 9.810792 5.315631 42 H 1.080335 6.930135 4.875663 8.206734 3.150129 43 H 7.622424 1.079864 9.812703 2.942945 8.518553 44 H 3.134926 8.552256 5.900709 8.603000 1.080376 45 H 9.178644 2.745572 11.343460 2.162023 9.655655 46 H 7.215398 4.024592 8.804405 2.146265 6.909482 47 H 10.891889 5.076193 13.183346 3.404404 10.994685 48 H 9.318945 5.884800 11.090383 3.404816 8.700931 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750900 4.818831 6.824272 6.056750 6.956206 34 H 7.015413 6.353455 8.221972 7.663071 8.508076 35 H 6.210154 4.757914 7.160896 5.938351 7.045191 36 H 7.669196 6.419475 8.737470 7.657840 8.733872 37 H 6.493499 5.652895 7.607478 6.899540 7.785947 38 H 6.944178 5.172132 7.784652 6.247544 7.483253 39 H 8.780668 6.968241 9.661200 8.040854 9.333649 40 H 11.149555 10.204552 12.379715 11.532024 12.556121 41 H 11.192508 9.447396 12.121013 10.522488 11.817619 42 H 9.263711 8.440867 10.375461 9.645448 10.549660 43 H 2.930440 4.299420 4.259047 5.300304 5.283874 44 H 9.809230 8.158562 10.519609 8.993313 10.147732 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393749 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270241 3.313881 0.000000 34 H 9.872183 2.594748 1.778500 0.000000 35 H 8.294524 3.058488 4.278978 4.728825 0.000000 36 H 10.021378 2.493456 4.742654 4.532188 1.775994 37 H 9.104871 2.475121 4.897103 4.856679 1.774471 38 H 8.649796 4.034890 2.569631 3.478562 3.478438 39 H 10.483986 4.302111 4.508535 4.618763 3.515535 40 H 13.915361 4.512829 6.141360 4.679009 6.467914 41 H 12.962943 5.792896 6.572433 6.160332 5.545484 42 H 11.829439 4.755465 3.633469 2.541233 6.740815 43 H 6.623981 5.157243 4.670322 5.287187 5.937313 44 H 11.132248 6.907458 4.774195 5.187606 7.119970 45 H 4.583851 6.829566 6.007263 7.069165 6.643131 46 H 4.598123 5.586616 4.273221 5.818323 3.954947 47 H 2.675287 8.948474 7.739545 9.080441 8.161425 48 H 2.675750 8.057725 6.507039 8.166150 6.183166 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813988 0.000000 39 H 3.143472 4.684467 2.397746 0.000000 40 H 4.979142 6.186082 6.023270 4.948233 0.000000 41 H 4.515236 6.282302 4.737425 2.494679 4.297680 42 H 6.246842 7.042602 4.523124 5.258023 4.312486 43 H 6.830870 5.624815 6.643504 8.317701 9.353741 44 H 7.182725 8.308132 3.710949 4.566066 6.818813 45 H 7.950142 6.656944 7.497078 9.292707 11.200910 46 H 5.626300 5.096640 4.213194 5.940971 9.436982 47 H 9.706083 8.494145 8.831157 10.722221 13.289951 48 H 7.927333 7.346533 6.302349 8.005939 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046219 0.000000 43 H 10.462233 7.600865 0.000000 44 H 5.546808 4.165933 9.359534 0.000000 45 H 11.636237 9.358122 2.296352 10.332090 0.000000 46 H 8.423884 7.820555 4.765324 7.320318 4.294493 47 H 13.174222 11.229169 4.716382 11.492254 2.455401 48 H 10.457936 10.006380 6.316243 8.899174 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833544 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689839562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268558837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1993 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003260 -0.000001942 2 9 0.000000272 -0.000002058 -0.000000416 3 9 -0.000000096 0.000001756 0.000000360 4 8 -0.000000054 0.000001253 0.000000645 5 7 0.000000647 -0.000001154 0.000002853 6 7 0.000000310 -0.000000382 -0.000001748 7 7 -0.000000236 0.000000400 0.000004165 8 7 -0.000000176 -0.000000547 0.000004903 9 7 -0.000000029 0.000001950 -0.000000497 10 6 -0.000000077 0.000000254 -0.000000004 11 6 -0.000000074 -0.000000542 -0.000001574 12 6 0.000000062 -0.000001030 0.000001593 13 6 -0.000000070 0.000000515 0.000000102 14 6 -0.000000181 0.000001083 -0.000002775 15 6 -0.000000109 -0.000000883 -0.000001659 16 6 -0.000000252 -0.000000588 -0.000000271 17 6 -0.000000269 0.000002106 0.000000649 18 6 0.000000071 -0.000001496 -0.000001632 19 6 0.000000498 -0.000000171 0.000000331 20 6 -0.000000350 0.000002593 0.000000512 21 6 0.000000519 -0.000001360 0.000003641 22 6 0.000000403 -0.000002844 -0.000001915 23 6 -0.000000586 0.000001424 0.000000014 24 6 -0.000000001 -0.000000544 -0.000001310 25 6 -0.000000065 0.000000804 0.000004999 26 6 0.000000315 -0.000001702 -0.000001560 27 6 -0.000000064 0.000000855 -0.000000746 28 6 0.000000400 -0.000000871 -0.000001455 29 6 -0.000000341 0.000001531 -0.000000542 30 6 -0.000000130 0.000000616 -0.000000849 31 6 -0.000000686 0.000001025 -0.000000320 32 1 0.000000203 -0.000001178 -0.000002091 33 1 0.000000228 -0.000001416 0.000001477 34 1 0.000000461 -0.000002307 0.000000927 35 1 -0.000000298 0.000001984 -0.000002577 36 1 -0.000000217 0.000001609 -0.000002759 37 1 -0.000000190 0.000000664 -0.000003996 38 1 -0.000000406 0.000001554 0.000001679 39 1 -0.000000473 0.000003049 0.000000651 40 1 0.000000076 -0.000001101 -0.000000290 41 1 -0.000000602 0.000003769 0.000000702 42 1 0.000000592 -0.000002655 0.000003333 43 1 0.000000582 -0.000003954 -0.000002067 44 1 -0.000000107 0.000001456 0.000005911 45 1 0.000000403 -0.000002776 -0.000002374 46 1 -0.000000230 0.000001526 -0.000000344 47 1 0.000000183 -0.000001635 -0.000001849 48 1 -0.000000446 0.000002681 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001633 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 0.000000105 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 110 125 DE= 2.14D-11 DEPred=-3.08D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00308 0.00344 0.00424 0.00479 0.00616 Eigenvalues --- 0.00713 0.01006 0.01201 0.01503 0.01582 Eigenvalues --- 0.01826 0.01940 0.02006 0.02084 0.02103 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02211 Eigenvalues --- 0.02213 0.02226 0.02251 0.02258 0.02279 Eigenvalues --- 0.02281 0.02284 0.02294 0.02382 0.02494 Eigenvalues --- 0.02564 0.02748 0.03246 0.04091 0.04228 Eigenvalues --- 0.04985 0.05221 0.05430 0.05617 0.05643 Eigenvalues --- 0.05725 0.06021 0.06668 0.06931 0.07093 Eigenvalues --- 0.07761 0.08538 0.08778 0.09342 0.12344 Eigenvalues --- 0.14650 0.15126 0.15397 0.15842 0.15987 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16016 Eigenvalues --- 0.16037 0.16124 0.16175 0.16416 0.16976 Eigenvalues --- 0.17889 0.19558 0.21935 0.22063 0.22423 Eigenvalues --- 0.22803 0.23126 0.23262 0.24028 0.24266 Eigenvalues --- 0.24595 0.24866 0.24978 0.25116 0.25284 Eigenvalues --- 0.25650 0.25951 0.26539 0.26927 0.27618 Eigenvalues --- 0.28889 0.29660 0.30002 0.31449 0.32309 Eigenvalues --- 0.32849 0.33787 0.33850 0.34523 0.34536 Eigenvalues --- 0.34628 0.34695 0.34770 0.35130 0.35469 Eigenvalues --- 0.35490 0.35527 0.35623 0.35670 0.35710 Eigenvalues --- 0.35792 0.35956 0.36094 0.36391 0.36486 Eigenvalues --- 0.36999 0.40763 0.42002 0.42611 0.43009 Eigenvalues --- 0.43465 0.44129 0.45474 0.46025 0.46715 Eigenvalues --- 0.46961 0.47360 0.47633 0.47928 0.48061 Eigenvalues --- 0.48761 0.49394 0.50077 0.51573 0.52331 Eigenvalues --- 0.52559 0.53585 0.55146 0.56863 0.61848 Eigenvalues --- 0.64596 0.65943 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.15811936D-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= 3.07788605D-03 Quartic linear search produced a step of -0.73191. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61918 0.00000 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1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 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0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.957326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705544 2.595684 2 9 0 -3.549862 -0.990122 1.769169 3 9 0 -6.992507 -0.954768 -1.395890 4 8 0 -0.814894 0.233593 -1.268214 5 7 0 -2.115210 2.018404 0.699892 6 7 0 1.554678 -1.054367 0.250362 7 7 0 -1.846371 2.725108 -0.422562 8 7 0 -3.654791 3.571702 0.625258 9 7 0 8.629474 0.996629 -1.668673 10 6 0 -1.513363 -0.223583 -0.136426 11 6 0 -0.879283 -1.582882 0.286745 12 6 0 -1.363344 0.816521 1.001547 13 6 0 -2.998599 -0.432832 -0.467604 14 6 0 -0.818258 -2.562420 -0.889775 15 6 0 0.488377 -1.411246 0.896976 16 6 0 -3.943182 -0.800826 0.488946 17 6 0 -3.470803 -0.251725 -1.767523 18 6 0 2.657449 -0.985973 1.075778 19 6 0 -5.286570 -0.982311 0.210843 20 6 0 -4.810220 -0.423496 -2.099742 21 6 0 -3.199258 2.529237 1.301084 22 6 0 2.415491 -1.303195 2.383778 23 6 0 -5.696059 -0.785854 -1.098639 24 6 0 3.952189 -0.574303 0.499656 25 6 0 -2.796597 3.644120 -0.421172 26 6 0 5.150542 -0.725509 1.208341 27 6 0 3.987685 -0.017249 -0.784452 28 6 0 6.355409 -0.321151 0.656532 29 6 0 5.187287 0.388600 -1.347581 30 6 0 6.376823 0.239188 -0.626055 31 6 0 7.622630 0.657849 -1.202974 32 1 0 -1.531816 -1.999888 1.058741 33 1 0 -0.308640 1.079685 1.102027 34 1 0 -1.729306 0.428587 1.951050 35 1 0 -0.158123 -2.178149 -1.668078 36 1 0 -1.813820 -2.714006 -1.313565 37 1 0 -0.436534 -3.528291 -0.550781 38 1 0 -1.009718 1.181064 -1.368046 39 1 0 -2.757251 0.025029 -2.533761 40 1 0 -5.983814 -1.264664 0.989163 41 1 0 -5.164375 -0.280492 -3.113272 42 1 0 -3.607913 2.119692 2.213443 43 1 0 3.100201 -1.310091 3.218782 44 1 0 -2.865123 4.390453 -1.199313 45 1 0 5.151557 -1.173615 2.195736 46 1 0 3.060952 0.095225 -1.334432 47 1 0 7.278855 -0.442941 1.210993 48 1 0 5.206601 0.821624 -2.341226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072911 3.500401 6.084413 2.958008 0.000000 6 N 2.560173 5.326090 8.704852 3.095123 4.807502 7 N 5.961451 4.637726 6.400905 2.826079 1.353370 8 N 7.157594 4.704231 5.976146 4.774225 2.188291 9 N 9.348760 12.810237 15.745751 9.483600 11.049994 10 C 3.851413 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371601 2.391992 3.829813 12 C 3.662641 2.938378 6.369666 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855167 14 C 3.921318 4.123562 6.400160 2.821510 5.019271 15 C 1.745436 4.152763 7.837681 3.015304 4.310453 16 C 5.233185 1.352592 3.588132 3.734143 3.366606 17 C 6.249748 3.613817 3.610372 2.745669 3.616526 18 C 2.534640 6.245920 9.961515 4.363348 5.652065 19 C 6.540924 2.333366 2.343623 4.864352 4.393289 20 C 7.397919 4.108290 2.353728 4.133502 4.589543 21 C 5.940794 3.567620 5.813837 4.190044 1.340725 22 C 1.715843 6.005098 10.144838 5.112157 5.864789 23 C 7.495833 3.587787 1.340772 4.989369 4.890916 24 C 3.982047 7.620061 11.114145 5.148120 6.601178 25 C 7.097666 5.180850 6.301232 4.034392 2.089026 26 C 4.706722 8.722475 12.421281 6.529902 7.783234 27 C 4.968615 8.017610 11.037093 4.833395 6.602460 28 C 6.080643 9.989989 13.519644 7.444839 8.787877 29 C 6.287031 9.378314 12.253749 6.004706 7.757246 30 C 6.760105 10.285300 13.444597 7.220332 8.777151 31 C 8.191297 11.677929 14.705101 8.448435 10.014866 32 H 2.775942 2.365765 6.077552 3.304109 4.076247 33 H 3.336563 3.903166 7.419749 2.567140 2.075235 34 H 3.342411 2.315219 6.388816 3.352288 2.059571 35 H 4.387233 4.972924 6.948349 2.531351 5.200819 36 H 4.788418 3.935590 5.469963 3.112596 5.151752 37 H 3.828413 4.638672 7.093519 3.848330 5.928571 38 H 5.213359 4.583503 6.352663 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852567 40 H 6.947507 2.570584 2.608060 5.835946 5.082156 41 H 8.350633 5.191191 2.597330 4.752527 5.396531 42 H 5.819448 3.141925 5.825382 4.845643 2.128205 43 H 2.452851 6.813744 11.103343 6.151753 6.680135 44 H 8.044376 6.183150 6.756133 4.635480 3.129851 45 H 4.440705 8.713800 12.665937 7.041144 8.076659 46 H 4.896769 7.383304 10.108329 3.878880 5.884704 47 H 6.781882 10.856891 14.516529 8.491934 9.724603 48 H 7.107953 9.841413 12.363959 6.144553 8.018079 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977079 2.255001 0.000000 9 N 7.611966 10.690359 12.759165 0.000000 10 C 3.201981 2.981199 4.423807 10.330239 0.000000 11 C 2.490947 4.471818 5.864109 10.044601 1.558469 12 C 3.546738 2.429837 3.603241 10.344996 1.548969 13 C 4.651249 3.361881 4.202526 11.777012 1.536031 14 C 3.033969 5.406780 6.925944 10.125866 2.553598 15 C 1.297101 4.929671 6.486096 8.868928 2.546650 16 C 5.508872 4.202342 4.384148 12.882463 2.574553 17 C 5.474628 3.648183 4.514183 12.164903 2.548105 18 C 1.379164 6.025076 7.798701 6.864970 4.409801 19 C 6.841742 5.097169 4.855253 14.181152 3.864371 20 C 6.814170 4.638001 4.972148 13.521389 3.842374 21 C 6.045341 2.199915 1.323248 12.291756 3.533652 22 C 2.313953 6.501249 7.981563 7.766926 4.790917 23 C 7.380047 5.253954 5.111447 14.447252 4.328620 24 C 2.457777 6.734976 8.664368 5.389479 5.513607 25 C 6.438970 1.321936 1.355270 11.794938 4.084960 26 C 3.735787 7.970156 9.815289 4.831764 6.816741 27 C 2.840066 6.456601 8.560099 4.832805 5.542926 28 C 4.873356 8.815516 10.740549 3.509202 7.909227 29 C 4.222727 7.469088 9.602425 3.510193 6.836693 30 C 5.068972 8.593145 10.644469 2.595228 7.918897 31 C 6.470232 9.723404 11.790386 1.159907 9.240173 32 H 3.327751 4.961733 5.978089 10.939365 2.141034 33 H 2.958288 2.719633 4.199307 9.358075 2.164170 34 H 3.984475 3.304807 3.917192 10.987693 2.197616 35 H 2.806596 5.333237 7.109631 9.343504 2.828950 36 H 4.067807 5.511707 6.830691 11.088612 2.770945 37 H 3.275218 6.411637 7.883537 10.193973 3.500335 38 H 3.767296 1.994493 4.084706 9.645642 1.934833 39 H 5.244919 3.546448 4.833619 11.460798 2.712246 40 H 7.577527 5.918588 5.380262 15.024172 4.726070 41 H 7.553714 5.223285 5.576275 13.927964 4.711129 42 H 6.370297 3.227705 2.152409 12.887426 3.924279 43 H 3.356420 7.349204 8.728585 7.731820 5.807142 44 H 7.161164 2.101088 2.150113 11.994337 4.924055 45 H 4.090994 8.427723 10.126016 5.633784 7.124794 46 H 2.470222 5.641773 7.812009 5.650901 4.739326 47 H 5.836340 9.796672 11.662121 3.491276 8.897570 48 H 4.855122 7.553074 9.741007 3.492709 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168591 3.087739 1.393788 3.843076 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911125 18 C 3.672512 4.406957 5.888877 4.292916 2.217589 19 C 4.448666 4.387791 2.448884 4.865585 5.831362 20 C 4.742548 4.799645 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455774 6.032744 5.411965 22 C 3.915522 4.547896 6.180639 4.770633 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517353 7.019192 5.351663 3.585572 25 C 5.612379 3.474718 4.082217 6.531046 6.171329 26 C 6.159806 6.697114 8.324839 6.588088 4.722601 27 C 5.223605 5.702497 7.005802 5.439309 4.124995 28 C 7.353195 7.809768 9.421975 7.673061 5.972285 29 C 6.584909 6.972251 8.273925 6.707062 5.509740 30 C 7.536858 7.930485 9.400812 7.725785 6.302171 31 C 8.917548 9.253800 10.702376 9.039736 7.719359 32 H 1.093468 2.822022 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623361 34 H 2.745625 1.089025 2.864094 4.224502 3.068253 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224088 2.423409 2.714977 3.778766 3.754288 39 H 3.750653 3.881731 2.129997 3.627296 4.936289 40 H 5.162450 5.067566 3.424270 5.647791 6.474507 41 H 5.623019 5.708153 3.422477 5.388865 7.022414 42 H 4.986646 2.864443 3.751620 6.271707 5.565986 43 H 4.950511 5.418658 7.180139 5.814026 3.496090 44 H 6.467817 4.457815 4.880296 7.254510 7.021403 45 H 6.338988 6.915971 8.606229 6.862059 4.846492 46 H 4.579270 5.054846 6.143972 4.723248 3.723813 47 H 8.289085 8.736002 10.413638 8.629523 6.866354 48 H 7.051657 7.371454 8.509373 7.060977 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795509 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507464 4.150161 6.834360 4.228057 4.783247 22 C 6.653983 7.279241 1.367493 8.009143 8.549078 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898627 7.768202 1.475717 9.252273 9.141084 25 C 4.679799 4.176701 7.309257 5.291813 4.839192 26 C 9.122445 9.132788 2.510165 10.487815 10.500067 27 C 8.070575 7.526649 2.483628 9.377300 8.904951 28 C 10.311117 10.121032 3.780564 11.669252 11.501252 29 C 9.388984 8.691886 3.763270 10.677535 10.058598 30 C 10.432035 9.925708 4.269778 11.757007 11.303134 31 C 11.779572 11.144967 5.705075 13.089555 12.511965 32 H 2.752654 3.847534 4.310249 3.981529 4.817568 33 H 4.137884 4.472834 3.614598 5.461303 5.724954 34 H 2.924115 4.162142 4.691556 4.203937 5.160135 35 H 4.569074 3.833385 4.108220 5.591184 4.990706 36 H 3.382822 3.002415 5.356053 4.169242 3.852651 37 H 4.562530 4.628513 4.322245 5.530365 5.582845 38 H 3.997689 2.875658 4.910848 5.046241 4.189727 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408184 4.635786 7.084786 4.055949 5.149458 43 H 7.571037 8.316338 2.212137 8.915889 9.573271 44 H 5.564334 4.715881 8.036218 6.059583 5.269562 45 H 9.261013 9.534274 2.740454 10.626895 10.874318 46 H 7.292839 6.555285 2.672250 8.557458 7.925283 47 H 11.250936 11.156311 4.655165 12.616701 12.534237 48 H 9.713946 8.762337 4.630497 10.948693 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883689 0.000000 23 C 4.794008 8.842631 0.000000 24 C 7.836928 2.538235 9.782023 0.000000 25 C 2.090758 7.714243 5.337651 8.011812 0.000000 26 C 8.962206 3.032470 11.089389 1.400410 9.214445 27 C 7.904821 3.763394 9.719277 1.400180 7.717776 28 C 9.991587 4.412566 12.187471 2.421603 10.032150 29 C 9.051624 4.946520 10.949362 2.421763 8.671738 30 C 10.032922 5.208665 12.125532 2.794252 9.787093 31 C 11.264354 6.620028 13.397113 4.229573 10.866891 32 H 4.832397 4.221651 4.844491 5.693783 5.970313 33 H 3.239830 3.839518 6.111256 4.610118 3.884120 34 H 2.644985 4.512834 5.148844 5.949094 4.135964 35 H 6.342232 4.879198 5.738596 4.915898 6.512690 36 H 6.020584 5.792047 4.340016 6.411939 6.495228 37 H 6.910549 4.657976 5.956821 5.393547 7.551833 38 H 3.706199 5.655067 5.089513 5.584813 3.186872 39 H 4.601355 7.259727 3.369525 7.387652 4.190752 40 H 4.716431 8.514386 2.161245 9.971979 6.020263 41 H 5.589526 9.419016 2.144021 9.810775 5.315671 42 H 1.080335 6.930120 4.875699 8.206693 3.150129 43 H 7.622414 1.079864 9.812703 2.942943 8.518551 44 H 3.134926 8.552255 5.900719 8.602967 1.080376 45 H 9.178650 2.745579 11.343457 2.162023 9.655668 46 H 7.215303 4.024586 8.804382 2.146265 6.909383 47 H 10.891870 5.076197 13.183338 3.404404 10.994670 48 H 9.318843 5.884795 11.090356 3.404816 8.700820 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750887 4.818763 6.824248 6.056682 6.956157 34 H 7.015402 6.353402 8.221952 7.663016 8.508036 35 H 6.210142 4.757941 7.160890 5.938377 7.045200 36 H 7.669189 6.419495 8.737468 7.657860 8.733880 37 H 6.493497 5.652940 7.607486 6.899586 7.785975 38 H 6.944176 5.172095 7.784642 6.247502 7.483226 39 H 8.780650 6.968216 9.661179 8.040826 9.333623 40 H 11.149556 10.204535 12.379712 11.532005 12.556108 41 H 11.192492 9.447375 12.120994 10.522464 11.817596 42 H 9.263689 8.440793 10.375426 9.645367 10.549597 43 H 2.930445 4.299413 4.259049 5.300297 5.283871 44 H 9.809218 8.158488 10.519581 8.993226 10.147670 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270189 3.313880 0.000000 34 H 9.872139 2.594746 1.778499 0.000000 35 H 8.294535 3.058488 4.278974 4.728823 0.000000 36 H 10.021388 2.493458 4.742652 4.532190 1.775994 37 H 9.104902 2.475120 4.897099 4.856676 1.774472 38 H 8.649765 4.034890 2.569639 3.478566 3.478439 39 H 10.483959 4.302099 4.508542 4.618773 3.515518 40 H 13.915345 4.512835 6.141361 4.679013 6.467925 41 H 12.962917 5.792884 6.572442 6.160345 5.545471 42 H 11.829369 4.755465 3.633464 2.541230 6.740822 43 H 6.623977 5.157245 4.670320 5.287182 5.937306 44 H 11.132175 6.907458 4.774197 5.187606 7.119980 45 H 4.583851 6.829564 6.007271 7.069172 6.643104 46 H 4.598123 5.586617 4.273131 5.818255 3.954996 47 H 2.675286 8.948474 7.739532 9.080430 8.161412 48 H 2.675750 8.057727 6.506956 8.166083 6.183205 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813989 0.000000 39 H 3.143446 4.684445 2.397745 0.000000 40 H 4.979157 6.186093 6.023259 4.948233 0.000000 41 H 4.515214 6.282280 4.737419 2.494678 4.297680 42 H 6.246855 7.042605 4.523130 5.258059 4.312497 43 H 6.830868 5.624812 6.643514 8.317695 9.353748 44 H 7.182732 8.308137 3.710954 4.566105 6.818798 45 H 7.950124 6.656922 7.497089 9.292692 11.200919 46 H 5.626333 5.096704 4.213137 5.940943 9.436958 47 H 9.706074 8.494143 8.831154 10.722202 13.289952 48 H 7.927363 7.346593 6.302293 8.005909 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046268 0.000000 43 H 10.462228 7.600849 0.000000 44 H 5.546848 4.165933 9.359534 0.000000 45 H 11.636222 9.358124 2.296369 10.332104 0.000000 46 H 8.423861 7.820463 4.765314 7.320219 4.294493 47 H 13.174204 11.229146 4.716388 11.492240 2.455403 48 H 10.457908 10.006280 6.316235 8.899058 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697982981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276702274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2699 1513. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003087 -0.000002046 2 9 0.000000297 -0.000002063 -0.000000449 3 9 -0.000000285 0.000001766 0.000000303 4 8 -0.000000265 0.000001367 0.000000478 5 7 0.000000175 -0.000000753 0.000003084 6 7 0.000000038 -0.000000416 -0.000001474 7 7 -0.000000023 0.000000541 0.000003733 8 7 0.000000050 -0.000000744 0.000005091 9 7 -0.000000233 0.000001818 -0.000000391 10 6 0.000000014 0.000000217 0.000000199 11 6 0.000000055 -0.000000416 -0.000001610 12 6 0.000000163 -0.000001190 0.000001353 13 6 -0.000000053 0.000000488 0.000000147 14 6 -0.000000213 0.000001116 -0.000002796 15 6 0.000000156 -0.000001035 -0.000001692 16 6 0.000000079 -0.000000629 -0.000000009 17 6 -0.000000406 0.000002236 0.000000425 18 6 0.000000147 -0.000001273 -0.000001638 19 6 0.000000032 -0.000000182 -0.000000041 20 6 -0.000000386 0.000002577 0.000000510 21 6 0.000000342 -0.000001582 0.000003709 22 6 0.000000482 -0.000003024 -0.000001894 23 6 -0.000000212 0.000001399 0.000000253 24 6 0.000000137 -0.000000726 -0.000001309 25 6 0.000000082 0.000000571 0.000004974 26 6 0.000000219 -0.000001506 -0.000001677 27 6 -0.000000107 0.000000769 -0.000000732 28 6 0.000000138 -0.000000940 -0.000001503 29 6 -0.000000180 0.000001482 -0.000000421 30 6 -0.000000113 0.000000637 -0.000000915 31 6 -0.000000383 0.000001206 -0.000000472 32 1 0.000000182 -0.000001314 -0.000002005 33 1 0.000000233 -0.000001344 0.000001432 34 1 0.000000410 -0.000002305 0.000000958 35 1 -0.000000351 0.000001975 -0.000002491 36 1 -0.000000292 0.000001580 -0.000002790 37 1 -0.000000169 0.000000651 -0.000004025 38 1 -0.000000220 0.000001635 0.000001764 39 1 -0.000000460 0.000003070 0.000000673 40 1 0.000000177 -0.000001118 -0.000000253 41 1 -0.000000596 0.000003798 0.000000768 42 1 0.000000507 -0.000002582 0.000003293 43 1 0.000000619 -0.000003965 -0.000002055 44 1 -0.000000148 0.000001472 0.000005894 45 1 0.000000395 -0.000002717 -0.000002281 46 1 -0.000000255 0.000001497 -0.000000376 47 1 0.000000225 -0.000001587 -0.000001793 48 1 -0.000000438 0.000002633 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000046 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 126 DE= 6.82D-12 DEPred=-1.96D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00282 0.00311 0.00416 0.00458 0.00592 Eigenvalues --- 0.00695 0.01003 0.01199 0.01498 0.01577 Eigenvalues --- 0.01827 0.01947 0.02008 0.02084 0.02103 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02211 Eigenvalues --- 0.02213 0.02226 0.02250 0.02258 0.02275 Eigenvalues --- 0.02280 0.02282 0.02294 0.02382 0.02495 Eigenvalues --- 0.02567 0.02746 0.03282 0.04118 0.04198 Eigenvalues --- 0.04986 0.05225 0.05444 0.05617 0.05650 Eigenvalues --- 0.05738 0.06017 0.06669 0.06912 0.07093 Eigenvalues --- 0.07755 0.08563 0.08777 0.09342 0.12349 Eigenvalues --- 0.14649 0.15139 0.15396 0.15842 0.15987 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16016 Eigenvalues --- 0.16037 0.16124 0.16175 0.16421 0.16978 Eigenvalues --- 0.17893 0.19556 0.21939 0.22082 0.22467 Eigenvalues --- 0.22804 0.23122 0.23266 0.24028 0.24259 Eigenvalues --- 0.24596 0.24862 0.24979 0.25130 0.25325 Eigenvalues --- 0.25664 0.25950 0.26540 0.26925 0.27618 Eigenvalues --- 0.28889 0.29659 0.30002 0.31460 0.32308 Eigenvalues --- 0.32856 0.33793 0.33880 0.34524 0.34535 Eigenvalues --- 0.34631 0.34695 0.34772 0.35130 0.35468 Eigenvalues --- 0.35491 0.35528 0.35626 0.35673 0.35714 Eigenvalues --- 0.35792 0.35949 0.36094 0.36395 0.36487 Eigenvalues --- 0.37134 0.40771 0.42038 0.42614 0.43009 Eigenvalues --- 0.43506 0.44242 0.45576 0.46020 0.46714 Eigenvalues --- 0.46978 0.47468 0.47641 0.47933 0.48075 Eigenvalues --- 0.48879 0.49393 0.50098 0.51919 0.52428 Eigenvalues --- 0.52584 0.53622 0.55140 0.56956 0.61850 Eigenvalues --- 0.64660 0.66006 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.40094583D-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: 0.41469 0.58531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 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0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 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0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13981 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 -0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00001 -0.00000 0.00001 -2.84102 D6 -0.75541 0.00000 0.00001 -0.00000 0.00001 -0.75540 D7 1.35832 0.00000 0.00001 -0.00000 0.00001 1.35833 D8 3.03714 -0.00000 -0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 -0.00000 0.00000 -0.00000 -1.02875 D11 1.05701 -0.00000 -0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 -0.00000 -0.00000 -0.00000 3.12070 D13 1.97176 -0.00000 -0.00001 -0.00000 -0.00001 1.97175 D14 -2.22566 -0.00000 -0.00001 -0.00000 -0.00001 -2.22567 D15 -0.16197 -0.00000 -0.00001 -0.00000 -0.00001 -0.16198 D16 -0.01635 0.00000 -0.00000 0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00000 0.00001 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00196 -0.00000 -0.00000 0.00000 0.00000 0.00196 D23 -3.12645 -0.00000 -0.00000 0.00000 -0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-2.602129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705532 2.595684 2 9 0 -3.549861 -0.990144 1.769165 3 9 0 -6.992506 -0.954777 -1.395895 4 8 0 -0.814897 0.233608 -1.268208 5 7 0 -2.115223 2.018407 0.699902 6 7 0 1.554682 -1.054359 0.250361 7 7 0 -1.846380 2.725117 -0.422547 8 7 0 -3.654815 3.571694 0.625261 9 7 0 8.629488 0.996596 -1.668682 10 6 0 -1.513365 -0.223576 -0.136423 11 6 0 -0.879280 -1.582873 0.286743 12 6 0 -1.363354 0.816525 1.001555 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818251 -2.562406 -0.889782 15 6 0 0.488380 -1.411235 0.896975 16 6 0 -3.943181 -0.800838 0.488944 17 6 0 -3.470805 -0.251712 -1.767520 18 6 0 2.657453 -0.985966 1.075778 19 6 0 -5.286569 -0.982327 0.210838 20 6 0 -4.810221 -0.423487 -2.099741 21 6 0 -3.199280 2.529229 1.301087 22 6 0 2.415494 -1.303188 2.383778 23 6 0 -5.696058 -0.785859 -1.098642 24 6 0 3.952195 -0.574304 0.499655 25 6 0 -2.796613 3.644123 -0.421162 26 6 0 5.150544 -0.725489 1.208350 27 6 0 3.987697 -0.017278 -0.784466 28 6 0 6.355413 -0.321139 0.656540 29 6 0 5.187301 0.388563 -1.347596 30 6 0 6.376833 0.239171 -0.626060 31 6 0 7.622642 0.657823 -1.202981 32 1 0 -1.531810 -1.999886 1.058738 33 1 0 -0.308651 1.079694 1.102038 34 1 0 -1.729316 0.428587 1.951056 35 1 0 -0.158117 -2.178127 -1.668082 36 1 0 -1.813812 -2.713994 -1.313572 37 1 0 -0.436522 -3.528276 -0.550792 38 1 0 -1.009720 1.181079 -1.368033 39 1 0 -2.757254 0.025054 -2.533755 40 1 0 -5.983811 -1.264691 0.989156 41 1 0 -5.164376 -0.280473 -3.113270 42 1 0 -3.607938 2.119678 2.213441 43 1 0 3.100204 -1.310087 3.218782 44 1 0 -2.865139 4.390458 -1.199301 45 1 0 5.151555 -1.173571 2.195755 46 1 0 3.060967 0.095181 -1.334454 47 1 0 7.278856 -0.442913 1.211009 48 1 0 5.206619 0.821565 -2.341251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072908 3.500412 6.084413 2.958008 0.000000 6 N 2.560173 5.326092 8.704855 3.095128 4.807513 7 N 5.961446 4.637738 6.400909 2.826079 1.353370 8 N 7.157594 4.704242 5.976135 4.774220 2.188291 9 N 9.348761 12.810249 15.745760 9.483614 11.050027 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371602 2.391991 3.829814 12 C 3.662639 2.938383 6.369665 2.406745 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123555 6.400160 2.821508 5.019270 15 C 1.745436 4.152761 7.837682 3.015304 4.310456 16 C 5.233183 1.352592 3.588132 3.734143 3.366612 17 C 6.249749 3.613817 3.610372 2.745668 3.616520 18 C 2.534640 6.245923 9.961518 4.363352 5.652077 19 C 6.540923 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108290 2.353728 4.133501 4.589538 21 C 5.940795 3.567631 5.813826 4.190040 1.340725 22 C 1.715843 6.005099 10.144840 5.112159 5.864795 23 C 7.495833 3.587786 1.340772 4.989368 4.890915 24 C 3.982048 7.620067 11.114150 5.148128 6.601197 25 C 7.097662 5.180863 6.301230 4.034389 2.089026 26 C 4.706721 8.722477 12.421285 6.529907 7.783242 27 C 4.968616 8.017623 11.037101 4.833410 6.602498 28 C 6.080643 9.989993 13.519649 7.444847 8.787891 29 C 6.287033 9.378328 12.253758 6.004722 7.757286 30 C 6.760105 10.285309 13.444605 7.220344 8.777179 31 C 8.191297 11.677940 14.705109 8.448448 10.014897 32 H 2.775942 2.365760 6.077555 3.304109 4.076249 33 H 3.336559 3.903169 7.419748 2.567141 2.075234 34 H 3.342411 2.315225 6.388814 3.352288 2.059572 35 H 4.387236 4.972917 6.948348 2.531348 5.200818 36 H 4.788420 3.935581 5.469963 3.112594 5.151751 37 H 3.828417 4.638664 7.093520 3.848327 5.928572 38 H 5.213353 4.583507 6.352667 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327629 3.852558 40 H 6.947505 2.570584 2.608060 5.835946 5.082163 41 H 8.350635 5.191191 2.597330 4.752526 5.396524 42 H 5.819451 3.141933 5.825365 4.845639 2.128205 43 H 2.452851 6.813745 11.103346 6.151755 6.680143 44 H 8.044372 6.183163 6.756133 4.635476 3.129852 45 H 4.440703 8.713797 12.665940 7.041146 8.076655 46 H 4.896772 7.383321 10.108338 3.878901 5.884755 47 H 6.781881 10.856893 14.516533 8.491940 9.724611 48 H 7.107955 9.841431 12.363969 6.144573 8.018130 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977090 2.255001 0.000000 9 N 7.611966 10.690391 12.759209 0.000000 10 C 3.201987 2.981201 4.423804 10.330252 0.000000 11 C 2.490948 4.471819 5.864108 10.044601 1.558469 12 C 3.546750 2.429837 3.603241 10.345022 1.548969 13 C 4.651253 3.361885 4.202521 11.777024 1.536031 14 C 3.033964 5.406779 6.925939 10.125855 2.553597 15 C 1.297101 4.929671 6.486099 8.868928 2.546651 16 C 5.508874 4.202351 4.384151 12.882474 2.574553 17 C 5.474633 3.648180 4.514166 12.164914 2.548105 18 C 1.379164 6.025084 7.798715 6.864970 4.409806 19 C 6.841744 5.097178 4.855253 14.181163 3.864371 20 C 6.814174 4.637999 4.972129 13.521399 3.842375 21 C 6.045353 2.199915 1.323249 12.291796 3.533649 22 C 2.313953 6.501252 7.981573 7.766927 4.790920 23 C 7.380050 5.253958 5.111436 14.447261 4.328620 24 C 2.457777 6.734992 8.664391 5.389479 5.513615 25 C 6.438979 1.321936 1.355270 11.794978 4.084959 26 C 3.735789 7.970161 9.815301 4.831764 6.816745 27 C 2.840064 6.456638 8.560142 4.832805 5.542941 28 C 4.873357 8.815527 10.740568 3.509202 7.909234 29 C 4.222725 7.469128 9.602474 3.510193 6.836708 30 C 5.068972 8.593171 10.644505 2.595228 7.918909 31 C 6.470233 9.723434 11.790426 1.159907 9.240186 32 H 3.327751 4.961735 5.978090 10.939365 2.141034 33 H 2.958301 2.719631 4.199309 9.358105 2.164170 34 H 3.984487 3.304807 3.917193 10.987719 2.197616 35 H 2.806593 5.333235 7.109624 9.343494 2.828949 36 H 4.067804 5.511707 6.830683 11.088602 2.770944 37 H 3.275210 6.411636 7.883533 10.193953 3.500334 38 H 3.767300 1.994492 4.084702 9.645660 1.934833 39 H 5.244925 3.546440 4.833597 11.460809 2.712246 40 H 7.577529 5.918599 5.380266 15.024182 4.726070 41 H 7.553718 5.223281 5.576252 13.927973 4.711129 42 H 6.370310 3.227705 2.152409 12.887467 3.924275 43 H 3.356420 7.349208 8.728598 7.731822 5.807144 44 H 7.161171 2.101088 2.150113 11.994377 4.924054 45 H 4.090998 8.427715 10.126013 5.633784 7.124795 46 H 2.470218 5.641825 7.812064 5.650901 4.739346 47 H 5.836342 9.796677 11.662133 3.491277 8.897575 48 H 4.855120 7.553128 9.741069 3.492709 7.149250 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843071 4.491971 17 C 3.564827 3.640090 1.394835 3.625710 4.911127 18 C 3.672513 4.406969 5.888881 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742551 4.799642 2.438428 4.687729 6.166938 21 C 4.829149 2.528576 3.455768 6.032740 5.411968 22 C 3.915522 4.547903 6.180641 4.770632 2.436396 23 C 5.075025 5.074523 2.792690 5.195454 6.528465 24 C 4.940211 5.517370 7.019199 5.351657 3.585573 25 C 5.612378 3.474717 4.082217 6.531042 6.171329 26 C 6.159808 6.697122 8.324844 6.588090 4.722603 27 C 5.223604 5.702529 7.005814 5.439292 4.124994 28 C 7.353196 7.809781 9.421982 7.673059 5.972286 29 C 6.584908 6.972283 8.273938 6.707045 5.509740 30 C 7.536858 7.930509 9.400822 7.725776 6.302171 31 C 8.917548 9.253825 10.702387 9.039726 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714981 3.778765 3.754286 39 H 3.750657 3.881727 2.129997 3.627303 4.936292 40 H 5.162448 5.067568 3.424270 5.647786 6.474506 41 H 5.623023 5.708149 3.422477 5.388870 7.022417 42 H 4.986645 2.864443 3.751612 6.271703 5.565991 43 H 4.950510 5.418665 7.180142 5.814025 3.496090 44 H 6.467816 4.457815 4.880296 7.254506 7.021403 45 H 6.338992 6.915969 8.606231 6.862068 4.846495 46 H 4.579267 5.054888 6.143987 4.723223 3.723811 47 H 8.289087 8.736009 10.413643 8.629526 6.866356 48 H 7.051655 7.371494 8.509388 7.060954 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795514 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507466 4.150146 6.834375 4.228055 4.783231 22 C 6.653984 7.279244 1.367493 8.009145 8.549081 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898632 7.768209 1.475717 9.252278 9.141090 25 C 4.679806 4.176691 7.309267 5.291818 4.839183 26 C 9.122448 9.132794 2.510165 10.487818 10.500072 27 C 8.070586 7.526659 2.483629 9.377311 8.904960 28 C 10.311122 10.121039 3.780564 11.669257 11.501258 29 C 9.388996 8.691897 3.763270 10.677547 10.058607 30 C 10.432045 9.925718 4.269778 11.757016 11.303143 31 C 11.779583 11.144977 5.705075 13.089565 12.511974 32 H 2.752652 3.847538 4.310249 3.981529 4.817572 33 H 4.137886 4.472832 3.614611 5.461304 5.724952 34 H 2.924116 4.162138 4.691569 4.203937 5.160132 35 H 4.569069 3.833387 4.108217 5.591180 4.990707 36 H 3.382815 3.002420 5.356051 4.169237 3.852655 37 H 4.562524 4.628517 4.322239 5.530361 5.582849 38 H 3.997694 2.875659 4.910851 5.046246 4.189729 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408181 4.635769 7.084803 4.055941 5.149438 43 H 7.571039 8.316341 2.212137 8.915891 9.573274 44 H 5.564342 4.715872 8.036227 6.059590 5.269554 45 H 9.261013 9.534278 2.740454 10.626895 10.874323 46 H 7.292854 6.555297 2.672250 8.557471 7.925294 47 H 11.250939 11.156317 4.655165 12.616704 12.534243 48 H 9.713961 8.762350 4.630497 10.948707 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793997 8.842633 0.000000 24 C 7.836951 2.538235 9.782029 0.000000 25 C 2.090758 7.714249 5.337649 8.011831 0.000000 26 C 8.962218 3.032468 11.089393 1.400410 9.214452 27 C 7.904863 3.763396 9.719286 1.400180 7.717817 28 C 9.991606 4.412565 12.187476 2.421603 10.032165 29 C 9.051669 4.946522 10.949372 2.421763 8.671784 30 C 10.032956 5.208666 12.125540 2.794253 9.787124 31 C 11.264391 6.620029 13.397122 4.229573 10.866927 32 H 4.832398 4.221650 4.844493 5.693783 5.970315 33 H 3.239832 3.839524 6.111255 4.610139 3.884120 34 H 2.644986 4.512843 5.148842 5.949111 4.135965 35 H 6.342227 4.879197 5.738594 4.915892 6.512685 36 H 6.020577 5.792046 4.340015 6.411934 6.495224 37 H 6.910547 4.657973 5.956821 5.393535 7.551830 38 H 3.706195 5.655065 5.089516 5.584821 3.186869 39 H 4.601337 7.259730 3.369525 7.387659 4.190735 40 H 4.716434 8.514387 2.161245 9.971984 6.020272 41 H 5.589506 9.419019 2.144021 9.810781 5.315656 42 H 1.080335 6.930135 4.875683 8.206718 3.150129 43 H 7.622428 1.079864 9.812706 2.942944 8.518558 44 H 3.134926 8.552259 5.900719 8.602985 1.080376 45 H 9.178649 2.745574 11.343460 2.162023 9.655662 46 H 7.215356 4.024589 8.804392 2.146265 6.909438 47 H 10.891882 5.076194 13.183342 3.404404 10.994677 48 H 9.318899 5.884798 11.090368 3.404816 8.700879 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750895 4.818801 6.824262 6.056720 6.956185 34 H 7.015410 6.353433 8.221965 7.663047 8.508059 35 H 6.210145 4.757922 7.160890 5.938358 7.045191 36 H 7.669191 6.419481 8.737467 7.657845 8.733872 37 H 6.493497 5.652912 7.607480 6.899558 7.785957 38 H 6.944178 5.172116 7.784648 6.247525 7.483241 39 H 8.780657 6.968226 9.661187 8.040837 9.333633 40 H 11.149558 10.204545 12.379716 11.532016 12.556117 41 H 11.192498 9.447383 12.121001 10.522472 11.817604 42 H 9.263703 8.440835 10.375447 9.645412 10.549632 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809224 8.158528 10.519595 8.993272 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270217 3.313881 0.000000 34 H 9.872164 2.594749 1.778499 0.000000 35 H 8.294525 3.058488 4.278975 4.728825 0.000000 36 H 10.021379 2.493457 4.742652 4.532190 1.775994 37 H 9.104883 2.475120 4.897100 4.856679 1.774472 38 H 8.649781 4.034890 2.569637 3.478565 3.478437 39 H 10.483969 4.302104 4.508539 4.618769 3.515524 40 H 13.915355 4.512834 6.141362 4.679014 6.467920 41 H 12.962926 5.792889 6.572439 6.160341 5.545474 42 H 11.829408 4.755466 3.633467 2.541231 6.740817 43 H 6.623979 5.157244 4.670326 5.287191 5.937306 44 H 11.132211 6.907459 4.774196 5.187606 7.119974 45 H 4.583850 6.829566 6.007268 7.069171 6.643116 46 H 4.598123 5.586616 4.273182 5.818294 3.954964 47 H 2.675286 8.948475 7.739540 9.080438 8.161416 48 H 2.675750 8.057725 6.507002 8.166121 6.183179 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143455 4.684452 2.397744 0.000000 40 H 4.979149 6.186087 6.023264 4.948233 0.000000 41 H 4.515220 6.282287 4.737420 2.494678 4.297680 42 H 6.246847 7.042603 4.523126 5.258041 4.312494 43 H 6.830867 5.624810 6.643513 8.317698 9.353750 44 H 7.182727 8.308134 3.710951 4.566088 6.818810 45 H 7.950133 6.656933 7.497085 9.292698 11.200918 46 H 5.626310 5.096665 4.213169 5.940954 9.436971 47 H 9.706077 8.494143 8.831156 10.722209 13.289955 48 H 7.927342 7.346557 6.302323 8.005921 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546834 4.165933 9.359540 0.000000 45 H 11.636228 9.358126 2.296358 10.332096 0.000000 46 H 8.423869 7.820514 4.765320 7.320273 4.294493 47 H 13.174210 11.229160 4.716384 11.492246 2.455402 48 H 10.457918 10.006335 6.316240 8.899119 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690513245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269232627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2732 1899. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000469 -0.000003133 -0.000002052 2 9 0.000000340 -0.000002089 -0.000000374 3 9 -0.000000267 0.000001765 0.000000305 4 8 -0.000000178 0.000001540 0.000000584 5 7 0.000000210 -0.000000922 0.000002817 6 7 0.000000075 -0.000000278 -0.000001459 7 7 0.000000008 0.000000450 0.000003789 8 7 0.000000198 -0.000000690 0.000005058 9 7 -0.000000301 0.000001820 -0.000000359 10 6 -0.000000110 0.000000190 0.000000126 11 6 -0.000000013 -0.000000315 -0.000001570 12 6 0.000000197 -0.000001196 0.000001330 13 6 -0.000000130 0.000000612 0.000000182 14 6 -0.000000203 0.000001035 -0.000002831 15 6 0.000000138 -0.000001213 -0.000001678 16 6 0.000000077 -0.000000471 -0.000000178 17 6 -0.000000299 0.000002120 0.000000535 18 6 0.000000204 -0.000001458 -0.000001588 19 6 0.000000093 -0.000000194 -0.000000002 20 6 -0.000000393 0.000002584 0.000000515 21 6 0.000000327 -0.000001481 0.000003733 22 6 0.000000408 -0.000002892 -0.000001927 23 6 -0.000000260 0.000001393 0.000000258 24 6 0.000000057 -0.000000671 -0.000001350 25 6 -0.000000075 0.000000548 0.000005054 26 6 0.000000261 -0.000001576 -0.000001729 27 6 -0.000000140 0.000000826 -0.000000695 28 6 0.000000158 -0.000000941 -0.000001482 29 6 -0.000000296 0.000001497 -0.000000435 30 6 -0.000000127 0.000000591 -0.000000792 31 6 -0.000000189 0.000001251 -0.000000574 32 1 0.000000200 -0.000001262 -0.000002000 33 1 0.000000244 -0.000001360 0.000001468 34 1 0.000000395 -0.000002344 0.000000940 35 1 -0.000000353 0.000001961 -0.000002471 36 1 -0.000000275 0.000001577 -0.000002780 37 1 -0.000000165 0.000000634 -0.000004027 38 1 -0.000000251 0.000001619 0.000001709 39 1 -0.000000496 0.000003044 0.000000657 40 1 0.000000158 -0.000001097 -0.000000259 41 1 -0.000000602 0.000003791 0.000000746 42 1 0.000000469 -0.000002615 0.000003350 43 1 0.000000586 -0.000003922 -0.000002058 44 1 -0.000000130 0.000001452 0.000005916 45 1 0.000000417 -0.000002769 -0.000002306 46 1 -0.000000239 0.000001523 -0.000000354 47 1 0.000000230 -0.000001628 -0.000001830 48 1 -0.000000427 0.000002695 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000024 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 110 127 DE= 7.73D-12 DEPred=-2.60D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00308 0.00352 0.00427 0.00478 0.00618 Eigenvalues --- 0.00711 0.01006 0.01201 0.01500 0.01579 Eigenvalues --- 0.01827 0.01947 0.02007 0.02085 0.02103 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02211 Eigenvalues --- 0.02213 0.02226 0.02251 0.02258 0.02279 Eigenvalues --- 0.02281 0.02283 0.02294 0.02382 0.02494 Eigenvalues --- 0.02565 0.02746 0.03254 0.04100 0.04220 Eigenvalues --- 0.04986 0.05224 0.05431 0.05617 0.05642 Eigenvalues --- 0.05725 0.06020 0.06669 0.06939 0.07093 Eigenvalues --- 0.07755 0.08549 0.08778 0.09342 0.12344 Eigenvalues --- 0.14649 0.15131 0.15397 0.15842 0.15987 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16016 Eigenvalues --- 0.16037 0.16124 0.16175 0.16418 0.16979 Eigenvalues --- 0.17890 0.19557 0.21936 0.22070 0.22430 Eigenvalues --- 0.22803 0.23128 0.23265 0.24028 0.24264 Eigenvalues --- 0.24594 0.24865 0.24978 0.25126 0.25296 Eigenvalues --- 0.25662 0.25951 0.26541 0.26927 0.27618 Eigenvalues --- 0.28889 0.29668 0.30004 0.31450 0.32315 Eigenvalues --- 0.32844 0.33790 0.33857 0.34523 0.34535 Eigenvalues --- 0.34627 0.34695 0.34771 0.35131 0.35468 Eigenvalues --- 0.35490 0.35527 0.35624 0.35670 0.35711 Eigenvalues --- 0.35792 0.35956 0.36094 0.36393 0.36488 Eigenvalues --- 0.37054 0.40769 0.42001 0.42610 0.43009 Eigenvalues --- 0.43472 0.44157 0.45513 0.46025 0.46714 Eigenvalues --- 0.46964 0.47391 0.47632 0.47926 0.48073 Eigenvalues --- 0.48782 0.49393 0.50082 0.51669 0.52356 Eigenvalues --- 0.52558 0.53590 0.55150 0.56898 0.61882 Eigenvalues --- 0.64622 0.65951 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.12572458D-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= 3.08078181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 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2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 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-0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.183211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705538 2.595686 2 9 0 -3.549864 -0.990130 1.769168 3 9 0 -6.992506 -0.954773 -1.395895 4 8 0 -0.814894 0.233597 -1.268209 5 7 0 -2.115213 2.018405 0.699896 6 7 0 1.554679 -1.054366 0.250363 7 7 0 -1.846368 2.725112 -0.422554 8 7 0 -3.654797 3.571701 0.625254 9 7 0 8.629475 0.996622 -1.668679 10 6 0 -1.513364 -0.223581 -0.136423 11 6 0 -0.879282 -1.582880 0.286747 12 6 0 -1.363349 0.816522 1.001552 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818256 -2.562416 -0.889775 15 6 0 0.488377 -1.411243 0.896978 16 6 0 -3.943183 -0.800831 0.488945 17 6 0 -3.470802 -0.251722 -1.767522 18 6 0 2.657450 -0.985972 1.075778 19 6 0 -5.286571 -0.982317 0.210840 20 6 0 -4.810219 -0.423494 -2.099743 21 6 0 -3.199267 2.529235 1.301082 22 6 0 2.415493 -1.303192 2.383779 23 6 0 -5.696058 -0.785857 -1.098642 24 6 0 3.952190 -0.574305 0.499655 25 6 0 -2.796596 3.644123 -0.421169 26 6 0 5.150543 -0.725506 1.208341 27 6 0 3.987686 -0.017257 -0.784456 28 6 0 6.355410 -0.321149 0.656532 29 6 0 5.187288 0.388591 -1.347586 30 6 0 6.376825 0.239183 -0.626058 31 6 0 7.622631 0.657843 -1.202978 32 1 0 -1.531814 -1.999888 1.058742 33 1 0 -0.308645 1.079686 1.102035 34 1 0 -1.729313 0.428587 1.951054 35 1 0 -0.158121 -2.178141 -1.668077 36 1 0 -1.813817 -2.714003 -1.313565 37 1 0 -0.436529 -3.528286 -0.550783 38 1 0 -1.009716 1.181069 -1.368038 39 1 0 -2.757250 0.025037 -2.533758 40 1 0 -5.983815 -1.264674 0.989158 41 1 0 -5.164373 -0.280487 -3.113273 42 1 0 -3.607926 2.119688 2.213438 43 1 0 3.100203 -1.310088 3.218783 44 1 0 -2.865119 4.390457 -1.199310 45 1 0 5.151557 -1.173606 2.195739 46 1 0 3.060954 0.095215 -1.334437 47 1 0 7.278856 -0.442936 1.210994 48 1 0 5.206603 0.821611 -2.341233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072909 3.500407 6.084416 2.958007 0.000000 6 N 2.560173 5.326092 8.704852 3.095123 4.807506 7 N 5.961446 4.637733 6.400912 2.826078 1.353369 8 N 7.157595 4.704237 5.976145 4.774221 2.188291 9 N 9.348760 12.810241 15.745750 9.483601 11.050001 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829813 12 C 3.662640 2.938379 6.369666 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123560 6.400159 2.821509 5.019270 15 C 1.745436 4.152764 7.837681 3.015302 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366610 17 C 6.249749 3.613817 3.610372 2.745668 3.616525 18 C 2.534640 6.245923 9.961516 4.363347 5.652069 19 C 6.540926 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108289 2.353728 4.133502 4.589543 21 C 5.940796 3.567625 5.813833 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112156 5.864790 23 C 7.495835 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620065 11.114146 5.148120 6.601184 25 C 7.097663 5.180858 6.301237 4.034390 2.089026 26 C 4.706723 8.722479 12.421282 6.529902 7.783237 27 C 4.968615 8.017615 11.037093 4.833397 6.602470 28 C 6.080643 9.989993 13.519645 7.444839 8.787881 29 C 6.287031 9.378319 12.253748 6.004708 7.757255 30 C 6.760105 10.285304 13.444597 7.220333 8.777158 31 C 8.191297 11.677933 14.705100 8.448436 10.014873 32 H 2.775942 2.365765 6.077554 3.304109 4.076249 33 H 3.336558 3.903167 7.419749 2.567140 2.075234 34 H 3.342413 2.315221 6.388815 3.352288 2.059572 35 H 4.387235 4.972921 6.948347 2.531349 5.200818 36 H 4.788419 3.935587 5.469962 3.112595 5.151752 37 H 3.828416 4.638671 7.093519 3.848328 5.928572 38 H 5.213354 4.583505 6.352666 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327630 3.852564 40 H 6.947509 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597330 4.752527 5.396530 42 H 5.819452 3.141928 5.825373 4.845640 2.128205 43 H 2.452851 6.813747 11.103345 6.151751 6.680136 44 H 8.044372 6.183158 6.756141 4.635477 3.129852 45 H 4.440705 8.713803 12.665938 7.041143 8.076660 46 H 4.896769 7.383309 10.108329 3.878883 5.884716 47 H 6.781883 10.856895 14.516529 8.491934 9.724606 48 H 7.107953 9.841418 12.363958 6.144556 8.018090 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611965 10.690360 12.759173 0.000000 10 C 3.201983 2.981201 4.423805 10.330242 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546744 2.429837 3.603241 10.345004 1.548969 13 C 4.651250 3.361886 4.202524 11.777013 1.536031 14 C 3.033966 5.406779 6.925942 10.125861 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508873 4.202349 4.384151 12.882465 2.574553 17 C 5.474628 3.648186 4.514177 12.164902 2.548105 18 C 1.379164 6.025075 7.798706 6.864970 4.409803 19 C 6.841743 5.097177 4.855255 14.181154 3.864371 20 C 6.814170 4.638005 4.972142 13.521387 3.842374 21 C 6.045346 2.199915 1.323249 12.291766 3.533650 22 C 2.313953 6.501246 7.981567 7.766926 4.790918 23 C 7.380047 5.253961 5.111445 14.447251 4.328620 24 C 2.457777 6.734976 8.664375 5.389479 5.513609 25 C 6.438971 1.321936 1.355270 11.794941 4.084960 26 C 3.735788 7.970154 9.815294 4.831764 6.816742 27 C 2.840065 6.456606 8.560108 4.832805 5.542930 28 C 4.873356 8.815515 10.740554 3.509202 7.909229 29 C 4.222726 7.469092 9.602435 3.510193 6.836696 30 C 5.068972 8.593146 10.644477 2.595228 7.918900 31 C 6.470232 9.723405 11.790394 1.159907 9.240176 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958293 2.719631 4.199308 9.358085 2.164170 34 H 3.984482 3.304807 3.917193 10.987703 2.197616 35 H 2.806594 5.333235 7.109627 9.343499 2.828949 36 H 4.067804 5.511709 6.830688 11.088607 2.770945 37 H 3.275214 6.411636 7.883535 10.193965 3.500335 38 H 3.767295 1.994492 4.084702 9.645642 1.934833 39 H 5.244919 3.546448 4.833609 11.460796 2.712246 40 H 7.577528 5.918597 5.380267 15.024174 4.726070 41 H 7.553714 5.223289 5.576267 13.927961 4.711129 42 H 6.370303 3.227705 2.152409 12.887439 3.924276 43 H 3.356420 7.349201 8.728590 7.731820 5.807143 44 H 7.161163 2.101088 2.150113 11.994337 4.924055 45 H 4.090995 8.427718 10.126018 5.633784 7.124795 46 H 2.470221 5.641782 7.812020 5.650901 4.739331 47 H 5.836340 9.796670 11.662126 3.491277 8.897572 48 H 4.855121 7.553082 9.741019 3.492708 7.149235 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491973 17 C 3.564825 3.640092 1.394835 3.625706 4.911125 18 C 3.672512 4.406962 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865583 5.831362 20 C 4.742549 4.799644 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455771 6.032742 5.411967 22 C 3.915522 4.547899 6.180640 4.770632 2.436396 23 C 5.075025 5.074525 2.792690 5.195454 6.528465 24 C 4.940211 5.517359 7.019194 5.351659 3.585572 25 C 5.612379 3.474717 4.082220 6.531044 6.171328 26 C 6.159807 6.697119 8.324841 6.588087 4.722602 27 C 5.223604 5.702507 7.005804 5.439302 4.124994 28 C 7.353195 7.809774 9.421977 7.673058 5.972285 29 C 6.584908 6.972261 8.273927 6.707055 5.509740 30 C 7.536857 7.930493 9.400814 7.725781 6.302171 31 C 8.917547 9.253808 10.702378 9.039731 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182334 2.623361 34 H 2.745627 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754285 39 H 3.750654 3.881730 2.129997 3.627297 4.936289 40 H 5.162450 5.067567 3.424270 5.647789 6.474508 41 H 5.623021 5.708152 3.422477 5.388865 7.022414 42 H 4.986646 2.864443 3.751615 6.271705 5.565989 43 H 4.950511 5.418660 7.180141 5.814026 3.496090 44 H 6.467817 4.457815 4.880299 7.254508 7.021401 45 H 6.338989 6.915974 8.606230 6.862059 4.846493 46 H 4.579268 5.054857 6.143975 4.723239 3.723812 47 H 8.289085 8.736007 10.413640 8.629522 6.866355 48 H 7.051656 7.371465 8.509375 7.060969 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795510 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507465 4.150154 6.834367 4.228057 4.783240 22 C 6.653985 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768202 1.475717 9.252275 9.141084 25 C 4.679806 4.176700 7.309258 5.291820 4.839193 26 C 9.122448 9.132788 2.510165 10.487817 10.500067 27 C 8.070578 7.526649 2.483628 9.377302 8.904951 28 C 10.311120 10.121033 3.780564 11.669254 11.501252 29 C 9.388987 8.691886 3.763270 10.677537 10.058597 30 C 10.432038 9.925708 4.269777 11.757009 11.303134 31 C 11.779575 11.144966 5.705075 13.089557 12.511964 32 H 2.752655 3.847536 4.310249 3.981531 4.817571 33 H 4.137884 4.472834 3.614603 5.461303 5.724954 34 H 2.924115 4.162140 4.691564 4.203936 5.160134 35 H 4.569072 3.833384 4.108218 5.591182 4.990704 36 H 3.382820 3.002416 5.356051 4.169240 3.852652 37 H 4.562528 4.628514 4.322241 5.530364 5.582846 38 H 3.997692 2.875660 4.910846 5.046244 4.189730 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408181 4.635777 7.084795 4.055944 5.149447 43 H 7.571040 8.316338 2.212137 8.915892 9.573272 44 H 5.564341 4.715881 8.036216 6.059592 5.269565 45 H 9.261015 9.534274 2.740454 10.626897 10.874319 46 H 7.292842 6.555285 2.672249 8.557460 7.925283 47 H 11.250938 11.156311 4.655166 12.616703 12.534237 48 H 9.713948 8.762336 4.630496 10.948695 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794004 8.842633 0.000000 24 C 7.836937 2.538235 9.782024 0.000000 25 C 2.090758 7.714242 5.337655 8.011814 0.000000 26 C 8.962213 3.032470 11.089390 1.400410 9.214444 27 C 7.904833 3.763394 9.719278 1.400180 7.717783 28 C 9.991596 4.412566 12.187472 2.421603 10.032150 29 C 9.051635 4.946520 10.949362 2.421763 8.671744 30 C 10.032932 5.208665 12.125533 2.794252 9.787096 31 C 11.264364 6.620028 13.397113 4.229573 10.866894 32 H 4.832399 4.221651 4.844493 5.693783 5.970316 33 H 3.239831 3.839519 6.111256 4.610126 3.884120 34 H 2.644986 4.512840 5.148843 5.949103 4.135965 35 H 6.342228 4.879197 5.738593 4.915894 6.512686 36 H 6.020581 5.792047 4.340015 6.411936 6.495228 37 H 6.910548 4.657974 5.956821 5.393541 7.551832 38 H 3.706195 5.655063 5.089516 5.584812 3.186869 39 H 4.601346 7.259727 3.369525 7.387652 4.190747 40 H 4.716434 8.514389 2.161245 9.971982 6.020272 41 H 5.589518 9.419016 2.144021 9.810775 5.315670 42 H 1.080335 6.930129 4.875690 8.206705 3.150129 43 H 7.622421 1.079864 9.812705 2.942943 8.518550 44 H 3.134926 8.552252 5.900726 8.602967 1.080376 45 H 9.178655 2.745579 11.343459 2.162023 9.655665 46 H 7.215315 4.024586 8.804382 2.146265 6.909392 47 H 10.891877 5.076197 13.183339 3.404404 10.994669 48 H 9.318856 5.884795 11.090356 3.404816 8.700828 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750891 4.818775 6.824254 6.056694 6.956167 34 H 7.015409 6.353414 8.221960 7.663028 8.508046 35 H 6.210141 4.757933 7.160888 5.938369 7.045196 36 H 7.669188 6.419489 8.737466 7.657854 8.733876 37 H 6.493494 5.652930 7.607481 6.899575 7.785967 38 H 6.944174 5.172097 7.784640 6.247504 7.483226 39 H 8.780650 6.968215 9.661179 8.040825 9.333622 40 H 11.149559 10.204538 12.379715 11.532008 12.556111 41 H 11.192492 9.447373 12.120993 10.522462 11.817594 42 H 9.263699 8.440807 10.375437 9.645381 10.549610 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809215 8.158491 10.519578 8.993230 10.147670 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270198 3.313879 0.000000 34 H 9.872149 2.594748 1.778499 0.000000 35 H 8.294530 3.058488 4.278974 4.728825 0.000000 36 H 10.021384 2.493457 4.742652 4.532190 1.775994 37 H 9.104894 2.475120 4.897098 4.856678 1.774472 38 H 8.649764 4.034890 2.569638 3.478565 3.478437 39 H 10.483957 4.302101 4.508541 4.618771 3.515518 40 H 13.915348 4.512836 6.141361 4.679013 6.467923 41 H 12.962914 5.792887 6.572441 6.160343 5.545470 42 H 11.829383 4.755467 3.633466 2.541231 6.740819 43 H 6.623977 5.157245 4.670320 5.287187 5.937305 44 H 11.132175 6.907460 4.774196 5.187606 7.119975 45 H 4.583851 6.829565 6.007273 7.069177 6.643106 46 H 4.598122 5.586616 4.273146 5.818268 3.954985 47 H 2.675286 8.948474 7.739537 9.080438 8.161411 48 H 2.675750 8.057726 6.506969 8.166095 6.183196 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143449 4.684446 2.397747 0.000000 40 H 4.979154 6.186092 6.023262 4.948233 0.000000 41 H 4.515215 6.282281 4.737421 2.494678 4.297680 42 H 6.246850 7.042605 4.523126 5.258049 4.312495 43 H 6.830868 5.624811 6.643510 8.317695 9.353751 44 H 7.182731 8.308136 3.710951 4.566101 6.818809 45 H 7.950125 6.656922 7.497085 9.292692 11.200921 46 H 5.626325 5.096691 4.213142 5.940942 9.436961 47 H 9.706073 8.494140 8.831151 10.722201 13.289955 48 H 7.927355 7.346581 6.302296 8.005907 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462228 7.600860 0.000000 44 H 5.546849 4.165933 9.359531 0.000000 45 H 11.636223 9.358133 2.296367 10.332098 0.000000 46 H 8.423859 7.820477 4.765315 7.320226 4.294493 47 H 13.174203 11.229157 4.716388 11.492236 2.455403 48 H 10.457906 10.006295 6.316235 8.899064 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695766287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274485627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 5.39D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000436 -0.000003164 -0.000002066 2 9 0.000000324 -0.000002076 -0.000000425 3 9 -0.000000260 0.000001778 0.000000316 4 8 -0.000000266 0.000001455 0.000000498 5 7 0.000000017 -0.000000694 0.000003034 6 7 -0.000000035 -0.000000446 -0.000001381 7 7 0.000000051 0.000000615 0.000003609 8 7 0.000000188 -0.000000830 0.000005174 9 7 -0.000000372 0.000001738 -0.000000312 10 6 0.000000067 0.000000163 0.000000153 11 6 0.000000063 -0.000000385 -0.000001640 12 6 0.000000249 -0.000001235 0.000001354 13 6 -0.000000010 0.000000588 0.000000168 14 6 -0.000000201 0.000001058 -0.000002803 15 6 0.000000266 -0.000001010 -0.000001729 16 6 0.000000046 -0.000000615 0.000000079 17 6 -0.000000411 0.000002189 0.000000345 18 6 0.000000130 -0.000001258 -0.000001688 19 6 -0.000000024 -0.000000194 -0.000000122 20 6 -0.000000439 0.000002569 0.000000544 21 6 0.000000247 -0.000001568 0.000003818 22 6 0.000000474 -0.000002973 -0.000001865 23 6 -0.000000190 0.000001385 0.000000260 24 6 0.000000190 -0.000000716 -0.000001287 25 6 0.000000075 0.000000485 0.000004933 26 6 0.000000138 -0.000001545 -0.000001766 27 6 -0.000000153 0.000000810 -0.000000656 28 6 0.000000047 -0.000000978 -0.000001355 29 6 -0.000000288 0.000001455 -0.000000478 30 6 -0.000000221 0.000000584 -0.000000860 31 6 0.000000053 0.000001390 -0.000000698 32 1 0.000000144 -0.000001277 -0.000001973 33 1 0.000000247 -0.000001336 0.000001452 34 1 0.000000377 -0.000002328 0.000000962 35 1 -0.000000365 0.000001970 -0.000002449 36 1 -0.000000318 0.000001571 -0.000002800 37 1 -0.000000170 0.000000645 -0.000004032 38 1 -0.000000238 0.000001648 0.000001726 39 1 -0.000000449 0.000003092 0.000000671 40 1 0.000000195 -0.000001116 -0.000000262 41 1 -0.000000586 0.000003808 0.000000790 42 1 0.000000480 -0.000002588 0.000003276 43 1 0.000000618 -0.000003959 -0.000002041 44 1 -0.000000149 0.000001466 0.000005900 45 1 0.000000403 -0.000002698 -0.000002276 46 1 -0.000000248 0.000001474 -0.000000381 47 1 0.000000273 -0.000001578 -0.000001795 48 1 -0.000000406 0.000002629 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000060 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 110 128 DE= 0.00D+00 DEPred=-4.18D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00310 0.00414 0.00458 0.00588 Eigenvalues --- 0.00689 0.01006 0.01199 0.01497 0.01575 Eigenvalues --- 0.01827 0.01949 0.02012 0.02083 0.02103 Eigenvalues --- 0.02151 0.02169 0.02195 0.02203 0.02211 Eigenvalues --- 0.02213 0.02226 0.02250 0.02259 0.02273 Eigenvalues --- 0.02280 0.02283 0.02294 0.02384 0.02495 Eigenvalues --- 0.02570 0.02745 0.03287 0.04146 0.04197 Eigenvalues --- 0.04985 0.05223 0.05450 0.05617 0.05652 Eigenvalues --- 0.05741 0.06017 0.06671 0.06905 0.07093 Eigenvalues --- 0.07754 0.08589 0.08777 0.09343 0.12348 Eigenvalues --- 0.14649 0.15153 0.15397 0.15842 0.15987 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16015 Eigenvalues --- 0.16037 0.16124 0.16176 0.16423 0.16979 Eigenvalues --- 0.17896 0.19557 0.21942 0.22094 0.22506 Eigenvalues --- 0.22804 0.23121 0.23275 0.24027 0.24264 Eigenvalues --- 0.24598 0.24860 0.24979 0.25143 0.25347 Eigenvalues --- 0.25705 0.25949 0.26547 0.26926 0.27618 Eigenvalues --- 0.28890 0.29665 0.30005 0.31478 0.32315 Eigenvalues --- 0.32854 0.33794 0.33915 0.34524 0.34536 Eigenvalues --- 0.34630 0.34696 0.34775 0.35130 0.35469 Eigenvalues --- 0.35491 0.35527 0.35628 0.35673 0.35718 Eigenvalues --- 0.35794 0.35958 0.36095 0.36398 0.36488 Eigenvalues --- 0.37390 0.40757 0.42072 0.42607 0.43009 Eigenvalues --- 0.43500 0.44215 0.45612 0.46022 0.46713 Eigenvalues --- 0.46966 0.47510 0.47630 0.47944 0.48086 Eigenvalues --- 0.48928 0.49394 0.50135 0.52044 0.52521 Eigenvalues --- 0.52823 0.53670 0.55160 0.57156 0.61997 Eigenvalues --- 0.64791 0.66088 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.10679001D-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= 2.67910435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 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0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79103 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 0.00000 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D120 -0.00511 0.00000 0.00000 0.00001 0.00001 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-7.036881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705481 2.595679 2 9 0 -3.549848 -0.990218 1.769146 3 9 0 -6.992501 -0.954800 -1.395904 4 8 0 -0.814906 0.233662 -1.268194 5 7 0 -2.115273 2.018410 0.699932 6 7 0 1.554698 -1.054331 0.250356 7 7 0 -1.846436 2.725139 -0.422508 8 7 0 -3.654904 3.571658 0.625289 9 7 0 8.629549 0.996457 -1.668708 10 6 0 -1.513370 -0.223549 -0.136418 11 6 0 -0.879265 -1.582843 0.286731 12 6 0 -1.363383 0.816539 1.001574 13 6 0 -2.998602 -0.432820 -0.467605 14 6 0 -0.818227 -2.562359 -0.889807 15 6 0 0.488391 -1.411198 0.896967 16 6 0 -3.943174 -0.800878 0.488932 17 6 0 -3.470813 -0.251663 -1.767514 18 6 0 2.657466 -0.985935 1.075775 19 6 0 -5.286560 -0.982381 0.210823 20 6 0 -4.810227 -0.423447 -2.099737 21 6 0 -3.199351 2.529198 1.301110 22 6 0 2.415499 -1.303144 2.383777 23 6 0 -5.696055 -0.785871 -1.098649 24 6 0 3.952216 -0.574299 0.499651 25 6 0 -2.796692 3.644119 -0.421123 26 6 0 5.150550 -0.725417 1.208385 27 6 0 3.987742 -0.017371 -0.784511 28 6 0 6.355429 -0.321102 0.656570 29 6 0 5.187356 0.388434 -1.347647 30 6 0 6.376875 0.239107 -0.626073 31 6 0 7.622694 0.657720 -1.203001 32 1 0 -1.531790 -1.999875 1.058720 33 1 0 -0.308685 1.079727 1.102066 34 1 0 -1.729343 0.428582 1.951068 35 1 0 -0.158099 -2.178063 -1.668104 36 1 0 -1.813787 -2.713954 -1.313597 37 1 0 -0.436486 -3.528230 -0.550831 38 1 0 -1.009734 1.181135 -1.368001 39 1 0 -2.757269 0.025143 -2.533741 40 1 0 -5.983794 -1.264784 0.989133 41 1 0 -5.164388 -0.280402 -3.113259 42 1 0 -3.608010 2.119628 2.213455 43 1 0 3.100205 -1.310047 3.218785 44 1 0 -2.865229 4.390461 -1.199255 45 1 0 5.151544 -1.173417 2.195828 46 1 0 3.061024 0.095038 -1.334529 47 1 0 7.278860 -0.442824 1.211071 48 1 0 5.206693 0.821358 -2.341335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447273 0.000000 3 F 8.752895 4.676608 0.000000 4 O 4.601445 4.266524 6.292172 0.000000 5 N 5.072890 3.500439 6.084395 2.958006 0.000000 6 N 2.560172 5.326088 8.704865 3.095148 4.807551 7 N 5.961427 4.637763 6.400894 2.826074 1.353370 8 N 7.157577 4.704271 5.976085 4.774210 2.188290 9 N 9.348765 12.810286 15.745802 9.483670 11.050161 10 C 3.851399 2.892438 5.669383 1.406347 2.467418 11 C 2.834921 3.111393 6.371605 2.391992 3.829814 12 C 3.662621 2.938396 6.369656 2.406744 1.449421 13 C 5.013785 2.370152 4.133453 2.419436 2.855161 14 C 3.921331 4.123519 6.400160 2.821511 5.019268 15 C 1.745436 4.152746 7.837685 3.015306 4.310465 16 C 5.233165 1.352592 3.588133 3.734143 3.366620 17 C 6.249748 3.613818 3.610372 2.745669 3.616492 18 C 2.534641 6.245920 9.961527 4.363368 5.652114 19 C 6.540909 2.333367 2.343623 4.864354 4.393294 20 C 7.397919 4.108290 2.353728 4.133503 4.589509 21 C 5.940779 3.567660 5.813786 4.190034 1.340725 22 C 1.715843 6.005086 10.144841 5.112161 5.864807 23 C 7.495826 3.587786 1.340772 4.989370 4.890898 24 C 3.982048 7.620076 11.114168 5.148158 6.601263 25 C 7.097644 5.180889 6.301196 4.034380 2.089025 26 C 4.706718 8.722471 12.421298 6.529927 7.783271 27 C 4.968623 8.017659 11.037134 4.833466 6.602634 28 C 6.080640 9.989997 13.519669 7.444876 8.787946 29 C 6.287039 9.378369 12.253796 6.004783 7.757435 30 C 6.760109 10.285336 13.444637 7.220392 8.777288 31 C 8.191302 11.677973 14.705148 8.448501 10.015021 32 H 2.775939 2.365727 6.077559 3.304109 4.076248 33 H 3.336541 3.903179 7.419741 2.567142 2.075234 34 H 3.342394 2.315238 6.388803 3.352288 2.059572 35 H 4.387247 4.972888 6.948346 2.531352 5.200818 36 H 4.788427 3.935540 5.469961 3.112598 5.151744 37 H 3.828437 4.638623 7.093520 3.848330 5.928571 38 H 5.213332 4.583519 6.352677 0.972432 2.489898 39 H 6.456337 4.491545 4.493568 2.327631 3.852521 40 H 6.947486 2.570584 2.608061 5.835946 5.082171 41 H 8.350638 5.191191 2.597329 4.752528 5.396487 42 H 5.819439 3.141964 5.825321 4.845635 2.128206 43 H 2.452849 6.813732 11.103345 6.151757 6.680154 44 H 8.044354 6.183188 6.756098 4.635467 3.129851 45 H 4.440696 8.713773 12.665945 7.041154 8.076639 46 H 4.896783 7.383374 10.108378 3.878976 5.884934 47 H 6.781876 10.856888 14.516549 8.491964 9.724643 48 H 7.107963 9.841488 12.364017 6.144646 8.018319 6 7 8 9 10 6 N 0.000000 7 N 5.128825 0.000000 8 N 6.977127 2.255001 0.000000 9 N 7.611969 10.690539 12.759384 0.000000 10 C 3.202005 2.981198 4.423795 10.330303 0.000000 11 C 2.490949 4.471817 5.864100 10.044605 1.558469 12 C 3.546784 2.429836 3.603240 10.345118 1.548969 13 C 4.651266 3.361879 4.202498 11.777070 1.536031 14 C 3.033956 5.406776 6.925924 10.125825 2.553596 15 C 1.297100 4.929677 6.486105 8.868932 2.546653 16 C 5.508879 4.202360 4.384149 12.882515 2.574552 17 C 5.474653 3.648149 4.514109 12.164963 2.548106 18 C 1.379164 6.025119 7.798757 6.864973 4.409821 19 C 6.841750 5.097182 4.855239 14.181203 3.864370 20 C 6.814192 4.637969 4.972062 13.521446 3.842375 21 C 6.045390 2.199916 1.323248 12.291948 3.533642 22 C 2.313953 6.501261 7.981590 7.766932 4.790921 23 C 7.380061 5.253945 5.111391 14.447304 4.328619 24 C 2.457778 6.735059 8.664469 5.389481 5.513641 25 C 6.439015 1.321936 1.355270 11.795151 4.084952 26 C 3.735795 7.970192 9.815339 4.831764 6.816759 27 C 2.840060 6.456782 8.560298 4.832807 5.542993 28 C 4.873362 8.815587 10.740639 3.509203 7.909257 29 C 4.222723 7.469290 9.602653 3.510195 6.836763 30 C 5.068974 8.593290 10.644641 2.595228 7.918951 31 C 6.470236 9.723570 11.790585 1.159906 9.240233 32 H 3.327749 4.961733 5.978081 10.939364 2.141034 33 H 2.958346 2.719629 4.199311 9.358214 2.164171 34 H 3.984517 3.304806 3.917193 10.987808 2.197616 35 H 2.806587 5.333234 7.109612 9.343466 2.828948 36 H 4.067799 5.511700 6.830659 11.088576 2.770942 37 H 3.275193 6.411634 7.883520 10.193892 3.500334 38 H 3.767319 1.994487 4.084695 9.645741 1.934834 39 H 5.244951 3.546393 4.833527 11.460863 2.712248 40 H 7.577529 5.918611 5.380268 15.024219 4.726068 41 H 7.553740 5.223240 5.576168 13.928023 4.711130 42 H 6.370347 3.227707 2.152409 12.887613 3.924270 43 H 3.356420 7.349217 8.728617 7.731831 5.807145 44 H 7.161206 2.101088 2.150113 11.994565 4.924046 45 H 4.091008 8.427701 10.125999 5.633783 7.124795 46 H 2.470208 5.642019 7.812264 5.650903 4.739415 47 H 5.836348 9.796714 11.662179 3.491278 8.897591 48 H 4.855115 7.553338 9.741300 3.492711 7.149318 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526492 2.528503 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898762 3.870194 2.494992 0.000000 16 C 3.168579 3.087744 1.393788 3.843050 4.491966 17 C 3.564839 3.640078 1.394835 3.625728 4.911138 18 C 3.672514 4.406999 5.888893 4.292909 2.217590 19 C 4.448658 4.387792 2.448884 4.865564 5.831358 20 C 4.742561 4.799628 2.438428 4.687744 6.166948 21 C 4.829145 2.528576 3.455749 6.032729 5.411977 22 C 3.915522 4.547911 6.180642 4.770635 2.436396 23 C 5.075027 5.074515 2.792690 5.195453 6.528468 24 C 4.940213 5.517422 7.019221 5.351644 3.585574 25 C 5.612372 3.474716 4.082201 6.531031 6.171335 26 C 6.159814 6.697143 8.324857 6.588100 4.722606 27 C 5.223603 5.702635 7.005857 5.439245 4.124994 28 C 7.353201 7.809821 9.422003 7.673060 5.972288 29 C 6.584909 6.972395 8.273986 6.706998 5.509740 30 C 7.536862 7.930589 9.400859 7.725753 6.302174 31 C 8.917553 9.253916 10.702430 9.039698 7.719363 32 H 1.093468 2.822023 2.633793 2.149958 2.110412 33 H 2.842466 1.091674 3.462270 4.182342 2.623377 34 H 2.745630 1.089026 2.864090 4.224504 3.068268 35 H 2.166967 4.188977 3.543378 1.090504 2.754200 36 H 2.171127 4.245853 2.706115 1.092575 3.447288 37 H 2.163814 4.705966 4.019071 1.092491 2.726415 38 H 3.224086 2.423403 2.714988 3.778769 3.754284 39 H 3.750677 3.881711 2.129998 3.627337 4.936309 40 H 5.162436 5.067570 3.424270 5.647761 6.474497 41 H 5.623039 5.708132 3.422477 5.388895 7.022430 42 H 4.986642 2.864445 3.751593 6.271693 5.566002 43 H 4.950509 5.418672 7.180142 5.814028 3.496089 44 H 6.467810 4.457814 4.880280 7.254494 7.021407 45 H 6.339002 6.915955 8.606232 6.862104 4.846501 46 H 4.579264 5.055029 6.144043 4.723148 3.723810 47 H 8.289093 8.736032 10.413658 8.629539 6.866359 48 H 7.051653 7.371632 8.509447 7.060888 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629259 6.795531 0.000000 19 C 1.383825 2.782931 7.990976 0.000000 20 C 2.755983 1.390652 8.134292 2.424456 0.000000 21 C 3.507464 4.150100 6.834416 4.228043 4.783178 22 C 6.653979 7.279252 1.367494 8.009140 8.549087 23 C 2.365001 2.384211 8.634202 1.386008 1.384998 24 C 7.898647 7.768235 1.475717 9.252293 9.141115 25 C 4.679810 4.176641 7.309306 5.291814 4.839129 26 C 9.122452 9.132816 2.510165 10.487823 10.500093 27 C 8.070624 7.526701 2.483630 9.377345 8.904998 28 C 10.311135 10.121068 3.780564 11.669270 11.501286 29 C 9.389039 8.691944 3.763272 10.677587 10.058651 30 C 10.432076 9.925759 4.269780 11.757046 11.303181 31 C 11.779620 11.145023 5.705079 13.089601 12.512018 32 H 2.752639 3.847551 4.310247 3.981522 4.817585 33 H 4.137888 4.472822 3.614652 5.461303 5.724942 34 H 2.924117 4.162127 4.691598 4.203934 5.160118 35 H 4.569052 3.833402 4.108217 5.591165 4.990719 36 H 3.382789 3.002441 5.356048 4.169215 3.852673 37 H 4.562502 4.628537 4.322227 5.530342 5.582867 38 H 3.997705 2.875661 4.910864 5.046258 4.189734 39 H 3.350408 1.082991 6.585609 3.865882 2.145747 40 H 2.151637 3.865307 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900966 3.399591 1.083106 42 H 3.408176 4.635726 7.084845 4.055924 5.149387 43 H 7.571033 8.316347 2.212138 8.915886 9.573279 44 H 5.564345 4.715820 8.036265 6.059586 5.269497 45 H 9.261003 9.534293 2.740455 10.626888 10.874337 46 H 7.292906 6.555347 2.672252 8.557517 7.925337 47 H 11.250944 11.156343 4.655165 12.616711 12.534268 48 H 9.714017 8.762406 4.630499 10.948760 10.096861 21 22 23 24 25 21 C 0.000000 22 C 6.883717 0.000000 23 C 4.793960 8.842634 0.000000 24 C 7.837023 2.538236 9.782047 0.000000 25 C 2.090758 7.714261 5.337618 8.011906 0.000000 26 C 8.962252 3.032461 11.089405 1.400409 9.214489 27 C 7.905007 3.763404 9.719321 1.400180 7.717974 28 C 9.991669 4.412561 12.187496 2.421604 10.032234 29 C 9.051830 4.946530 10.949412 2.421763 8.671964 30 C 10.033078 5.208669 12.125574 2.794254 9.787259 31 C 11.264531 6.620034 13.397161 4.229576 10.867085 32 H 4.832391 4.221647 4.844496 5.693781 5.970308 33 H 3.239835 3.839537 6.111248 4.610204 3.884120 34 H 2.644986 4.512852 5.148832 5.949159 4.135965 35 H 6.342219 4.879204 5.738591 4.915883 6.512675 36 H 6.020558 5.792048 4.340012 6.411925 6.495206 37 H 6.910538 4.657977 5.956820 5.393507 7.551821 38 H 3.706190 5.655060 5.089525 5.584856 3.186862 39 H 4.601283 7.259743 3.369525 7.387691 4.190668 40 H 4.716434 8.514378 2.161246 9.971993 6.020280 41 H 5.589443 9.419029 2.144021 9.810808 5.315586 42 H 1.080335 6.930154 4.875643 8.206788 3.150129 43 H 7.622445 1.079864 9.812705 2.942947 8.518573 44 H 3.134926 8.552272 5.900687 8.603062 1.080376 45 H 9.178634 2.745559 11.343464 2.162023 9.655648 46 H 7.215541 4.024602 8.804435 2.146265 6.909641 47 H 10.891921 5.076187 13.183357 3.404405 10.994723 48 H 9.319104 5.884808 11.090418 3.404817 8.701114 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408078 1.399810 1.399258 0.000000 31 C 3.720127 3.720720 2.453989 2.454447 1.435322 32 H 6.804434 6.147606 8.073923 7.526058 8.390384 33 H 5.750922 4.818930 6.824310 6.056852 6.956279 34 H 7.015428 6.353529 8.222000 7.663149 8.508133 35 H 6.210163 4.757870 7.160898 5.938307 7.045170 36 H 7.669203 6.419442 8.737470 7.657805 8.733853 37 H 6.493502 5.652833 7.607469 6.899476 7.785908 38 H 6.944192 5.172199 7.784679 6.247616 7.483305 39 H 8.780687 6.968270 9.661223 8.040887 9.333679 40 H 11.149557 10.204577 12.379723 11.532054 12.556142 41 H 11.192525 9.447420 12.121034 10.522516 11.817645 42 H 9.263737 8.440972 10.375508 9.645566 10.549749 43 H 2.930430 4.299432 4.259042 5.300315 5.283879 44 H 9.809264 8.158689 10.519669 8.993462 10.147845 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270321 3.313882 0.000000 34 H 9.872247 2.594748 1.778500 0.000000 35 H 8.294500 3.058488 4.278985 4.728828 0.000000 36 H 10.021357 2.493456 4.742655 4.532185 1.775994 37 H 9.104827 2.475120 4.897108 4.856680 1.774471 38 H 8.649856 4.034890 2.569627 3.478561 3.478441 39 H 10.484019 4.302124 4.508526 4.618756 3.515555 40 H 13.915387 4.512819 6.141364 4.679013 6.467898 41 H 12.962972 5.792906 6.572425 6.160325 5.545496 42 H 11.829542 4.755460 3.633472 2.541234 6.740811 43 H 6.623988 5.157240 4.670337 5.287199 5.937312 44 H 11.132381 6.907452 4.774197 5.187606 7.119963 45 H 4.583850 6.829568 6.007252 7.069152 6.643161 46 H 4.598124 5.586613 4.273354 5.818421 3.954872 47 H 2.675288 8.948474 7.739567 9.080456 8.161438 48 H 2.675751 8.057723 6.507163 8.166247 6.183103 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813990 0.000000 39 H 3.143495 4.684488 2.397738 0.000000 40 H 4.979118 6.186057 6.023278 4.948234 0.000000 41 H 4.515250 6.282316 4.737422 2.494679 4.297680 42 H 6.246827 7.042595 4.523122 5.257994 4.312489 43 H 6.830868 5.624813 6.643507 8.317709 9.353739 44 H 7.182709 8.308123 3.710945 4.566016 6.818819 45 H 7.950167 6.656978 7.497075 9.292723 11.200902 46 H 5.626247 5.096551 4.213288 5.941004 9.437016 47 H 9.706092 8.494150 8.831175 10.722244 13.289954 48 H 7.927283 7.346447 6.302443 8.005977 11.860481 41 42 43 44 45 41 H 0.000000 42 H 6.046184 0.000000 43 H 10.462239 7.600888 0.000000 44 H 5.546756 4.165933 9.359555 0.000000 45 H 11.636251 9.358111 2.296324 10.332085 0.000000 46 H 8.423909 7.820689 4.765341 7.320481 4.294493 47 H 13.174242 11.229198 4.716371 11.492296 2.455399 48 H 10.457967 10.006528 6.316258 8.899369 4.956613 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833561 0.0627579 0.0596954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2672642354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2251361710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000009 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2287 1767. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000568 -0.000003152 -0.000001840 2 9 0.000000260 -0.000002054 -0.000000368 3 9 0.000000012 0.000001752 0.000000372 4 8 0.000000094 0.000001206 0.000000825 5 7 0.000000765 -0.000001414 0.000002632 6 7 0.000000374 -0.000000269 -0.000001817 7 7 -0.000000375 0.000000393 0.000004368 8 7 -0.000000164 -0.000000456 0.000005034 9 7 0.000000140 0.000002067 -0.000000602 10 6 -0.000000151 0.000000296 -0.000000188 11 6 -0.000000190 -0.000000468 -0.000001516 12 6 0.000000176 -0.000001090 0.000001690 13 6 -0.000000225 0.000000550 0.000000145 14 6 -0.000000176 0.000001053 -0.000002827 15 6 -0.000000119 -0.000001064 -0.000001734 16 6 -0.000000207 -0.000000450 -0.000000424 17 6 -0.000000209 0.000002045 0.000000774 18 6 0.000000115 -0.000001673 -0.000001616 19 6 0.000000681 -0.000000182 0.000000493 20 6 -0.000000233 0.000002612 0.000000496 21 6 0.000000505 -0.000001218 0.000003487 22 6 0.000000288 -0.000002838 -0.000001916 23 6 -0.000000869 0.000001432 -0.000000080 24 6 -0.000000095 -0.000000493 -0.000001353 25 6 -0.000000073 0.000000812 0.000004927 26 6 0.000000422 -0.000001719 -0.000001510 27 6 0.000000018 0.000000874 -0.000000858 28 6 0.000000523 -0.000000698 -0.000001712 29 6 -0.000000192 0.000001474 -0.000000424 30 6 0.000000073 0.000000698 -0.000000924 31 6 -0.000001348 0.000000738 0.000000023 32 1 0.000000229 -0.000001126 -0.000002107 33 1 0.000000264 -0.000001447 0.000001539 34 1 0.000000440 -0.000002377 0.000000910 35 1 -0.000000279 0.000001984 -0.000002601 36 1 -0.000000153 0.000001606 -0.000002723 37 1 -0.000000174 0.000000660 -0.000004002 38 1 -0.000000468 0.000001547 0.000001672 39 1 -0.000000525 0.000002986 0.000000635 40 1 0.000000025 -0.000001092 -0.000000283 41 1 -0.000000619 0.000003768 0.000000673 42 1 0.000000593 -0.000002671 0.000003283 43 1 0.000000561 -0.000003861 -0.000002062 44 1 -0.000000117 0.000001471 0.000005958 45 1 0.000000429 -0.000002801 -0.000002393 46 1 -0.000000250 0.000001535 -0.000000335 47 1 0.000000135 -0.000001650 -0.000001875 48 1 -0.000000479 0.000002703 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000173 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 67 79 110 129 DE= 3.27D-11 DEPred=-7.04D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00294 0.00321 0.00418 0.00459 0.00602 Eigenvalues --- 0.00676 0.01013 0.01191 0.01498 0.01569 Eigenvalues --- 0.01829 0.01952 0.01987 0.02080 0.02104 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02208 Eigenvalues --- 0.02213 0.02227 0.02251 0.02253 0.02278 Eigenvalues --- 0.02279 0.02280 0.02290 0.02361 0.02495 Eigenvalues --- 0.02555 0.02748 0.03162 0.04136 0.04189 Eigenvalues --- 0.04980 0.05201 0.05435 0.05613 0.05630 Eigenvalues --- 0.05717 0.06015 0.06668 0.06889 0.07094 Eigenvalues --- 0.07753 0.08560 0.08763 0.09342 0.12299 Eigenvalues --- 0.14639 0.15045 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16127 0.16176 0.16424 0.16941 Eigenvalues --- 0.17794 0.19471 0.21944 0.22092 0.22506 Eigenvalues --- 0.22801 0.23114 0.23275 0.24013 0.24269 Eigenvalues --- 0.24601 0.24863 0.24974 0.25126 0.25222 Eigenvalues --- 0.25707 0.25949 0.26535 0.26800 0.27617 Eigenvalues --- 0.28853 0.29584 0.29991 0.31487 0.32275 Eigenvalues --- 0.32790 0.33799 0.33926 0.34523 0.34536 Eigenvalues --- 0.34613 0.34695 0.34772 0.35138 0.35471 Eigenvalues --- 0.35491 0.35529 0.35627 0.35673 0.35718 Eigenvalues --- 0.35787 0.35969 0.36095 0.36402 0.36478 Eigenvalues --- 0.37446 0.40747 0.42039 0.42612 0.42998 Eigenvalues --- 0.43513 0.44255 0.45705 0.46019 0.46712 Eigenvalues --- 0.46977 0.47525 0.47640 0.47925 0.48093 Eigenvalues --- 0.49020 0.49403 0.50142 0.52063 0.52562 Eigenvalues --- 0.52933 0.53737 0.55175 0.57236 0.62035 Eigenvalues --- 0.64850 0.66115 1.28979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.82652086D-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: 0.46803 0.53197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 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0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93034 0.00000 0.00001 -0.00000 0.00001 1.93035 D64 -1.22095 0.00000 0.00002 0.00000 0.00002 -1.22093 D65 -2.17153 -0.00000 0.00001 -0.00000 0.00001 -2.17152 D66 0.96036 0.00000 0.00002 -0.00000 0.00002 0.96038 D67 -0.10450 0.00000 0.00001 -0.00000 0.00001 -0.10449 D68 3.02740 0.00000 0.00002 0.00000 0.00002 3.02741 D69 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13987 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13343 D74 0.01571 0.00000 -0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D86 -3.12322 0.00000 0.00001 0.00000 0.00001 -3.12321 D87 3.13048 -0.00000 -0.00001 -0.00000 -0.00001 3.13047 D88 0.00405 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92718 0.00000 0.00004 -0.00000 0.00004 -2.92714 D90 0.21607 0.00000 0.00004 -0.00000 0.00004 0.21611 D91 0.22925 0.00000 0.00005 -0.00000 0.00005 0.22930 D92 -2.91068 0.00000 0.00005 -0.00000 0.00005 -2.91063 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00001 0.00000 0.00001 -3.13045 D102 0.02448 0.00000 0.00001 0.00000 0.00001 0.02448 D103 0.00948 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 -0.00000 -0.00000 -0.00001 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 -0.00000 -0.00000 0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.622395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705513 2.595684 2 9 0 -3.549861 -0.990165 1.769158 3 9 0 -6.992502 -0.954783 -1.395905 4 8 0 -0.814898 0.233626 -1.268200 5 7 0 -2.115238 2.018406 0.699916 6 7 0 1.554686 -1.054353 0.250360 7 7 0 -1.846396 2.725124 -0.422529 8 7 0 -3.654840 3.571684 0.625276 9 7 0 8.629504 0.996554 -1.668695 10 6 0 -1.513367 -0.223568 -0.136420 11 6 0 -0.879276 -1.582865 0.286740 12 6 0 -1.363363 0.816527 1.001564 13 6 0 -2.998600 -0.432826 -0.467605 14 6 0 -0.818244 -2.562392 -0.889790 15 6 0 0.488383 -1.411225 0.896973 16 6 0 -3.943180 -0.800849 0.488938 17 6 0 -3.470804 -0.251697 -1.767520 18 6 0 2.657456 -0.985957 1.075777 19 6 0 -5.286567 -0.982342 0.210829 20 6 0 -4.810220 -0.423475 -2.099744 21 6 0 -3.199301 2.529218 1.301099 22 6 0 2.415495 -1.303171 2.383779 23 6 0 -5.696056 -0.785862 -1.098649 24 6 0 3.952200 -0.574303 0.499653 25 6 0 -2.796635 3.644123 -0.421143 26 6 0 5.150545 -0.725460 1.208362 27 6 0 3.987710 -0.017315 -0.784484 28 6 0 6.355416 -0.321120 0.656550 29 6 0 5.187316 0.388515 -1.347617 30 6 0 6.376844 0.239151 -0.626067 31 6 0 7.622655 0.657792 -1.202991 32 1 0 -1.531805 -1.999884 1.058732 33 1 0 -0.308662 1.079701 1.102052 34 1 0 -1.729326 0.428582 1.951062 35 1 0 -0.158112 -2.178107 -1.668089 36 1 0 -1.813805 -2.713982 -1.313580 37 1 0 -0.436511 -3.528262 -0.550805 38 1 0 -1.009723 1.181097 -1.368020 39 1 0 -2.757255 0.025080 -2.533752 40 1 0 -5.983808 -1.264718 0.989143 41 1 0 -5.164375 -0.280452 -3.113271 42 1 0 -3.607960 2.119660 2.213450 43 1 0 3.100203 -1.310068 3.218784 44 1 0 -2.865162 4.390462 -1.199278 45 1 0 5.151550 -1.173510 2.195782 46 1 0 3.060984 0.095123 -1.334483 47 1 0 7.278856 -0.442872 1.211031 48 1 0 5.206640 0.821487 -2.341285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752900 4.676608 0.000000 4 O 4.601449 4.266524 6.292172 0.000000 5 N 5.072897 3.500417 6.084409 2.958007 0.000000 6 N 2.560173 5.326093 8.704857 3.095132 4.807525 7 N 5.961434 4.637743 6.400906 2.826077 1.353370 8 N 7.157583 4.704248 5.976125 4.774218 2.188291 9 N 9.348762 12.810261 15.745768 9.483627 11.050067 10 C 3.851405 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111411 6.371603 2.391991 3.829814 12 C 3.662628 2.938385 6.369663 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123546 6.400158 2.821510 5.019270 15 C 1.745436 4.152759 7.837683 3.015303 4.310458 16 C 5.233178 1.352592 3.588132 3.734143 3.366613 17 C 6.249747 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245925 9.961520 4.363353 5.652086 19 C 6.540920 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589532 21 C 5.940785 3.567637 5.813818 4.190039 1.340725 22 C 1.715843 6.005097 10.144841 5.112155 5.864794 23 C 7.495832 3.587786 1.340772 4.989369 4.890911 24 C 3.982048 7.620072 11.114154 5.148133 6.601216 25 C 7.097651 5.180868 6.301223 4.034387 2.089026 26 C 4.706721 8.722477 12.421288 6.529909 7.783246 27 C 4.968618 8.017636 11.037107 4.833424 6.602543 28 C 6.080643 9.989996 13.519653 7.444851 8.787903 29 C 6.287034 9.378342 12.253765 6.004737 7.757334 30 C 6.760106 10.285319 13.444611 7.220354 8.777211 31 C 8.191299 11.677951 14.705117 8.448460 10.014934 32 H 2.775942 2.365753 6.077557 3.304109 4.076248 33 H 3.336546 3.903171 7.419746 2.567141 2.075234 34 H 3.342402 2.315227 6.388811 3.352288 2.059572 35 H 4.387241 4.972910 6.948345 2.531350 5.200818 36 H 4.788424 3.935570 5.469960 3.112597 5.151749 37 H 3.828427 4.638654 7.093519 3.848329 5.928572 38 H 5.213343 4.583510 6.352669 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327630 3.852550 40 H 6.947502 2.570584 2.608060 5.835946 5.082164 41 H 8.350634 5.191191 2.597329 4.752527 5.396516 42 H 5.819442 3.141940 5.825356 4.845638 2.128205 43 H 2.452850 6.813743 11.103345 6.151750 6.680139 44 H 8.044360 6.183168 6.756126 4.635474 3.129852 45 H 4.440702 8.713792 12.665941 7.041144 8.076643 46 H 4.896775 7.383340 10.108346 3.878922 5.884817 47 H 6.781880 10.856893 14.516536 8.491942 9.724614 48 H 7.107957 9.841450 12.363978 6.144592 8.018193 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611966 10.690433 12.759259 0.000000 10 C 3.201992 2.981200 4.423802 10.330265 0.000000 11 C 2.490948 4.471818 5.864106 10.044601 1.558469 12 C 3.546761 2.429836 3.603241 10.345051 1.548969 13 C 4.651257 3.361883 4.202516 11.777035 1.536031 14 C 3.033961 5.406779 6.925936 10.125844 2.553597 15 C 1.297101 4.929672 6.486100 8.868929 2.546651 16 C 5.508877 4.202353 4.384150 12.882485 2.574552 17 C 5.474637 3.648174 4.514154 12.164923 2.548106 18 C 1.379164 6.025092 7.798726 6.864971 4.409810 19 C 6.841746 5.097178 4.855250 14.181173 3.864371 20 C 6.814178 4.637993 4.972115 13.521407 3.842375 21 C 6.045365 2.199915 1.323248 12.291841 3.533648 22 C 2.313953 6.501249 7.981573 7.766929 4.790918 23 C 7.380052 5.253955 5.111427 14.447270 4.328620 24 C 2.457777 6.735010 8.664413 5.389480 5.513622 25 C 6.438990 1.321936 1.355270 11.795026 4.084958 26 C 3.735791 7.970164 9.815306 4.831764 6.816748 27 C 2.840062 6.456684 8.560193 4.832806 5.542957 28 C 4.873359 8.815539 10.740583 3.509203 7.909239 29 C 4.222724 7.469179 9.602531 3.510193 6.836724 30 C 5.068972 8.593205 10.644544 2.595228 7.918920 31 C 6.470233 9.723472 11.790472 1.159907 9.240198 32 H 3.327750 4.961734 5.978087 10.939364 2.141034 33 H 2.958316 2.719631 4.199309 9.358138 2.164170 34 H 3.984498 3.304807 3.917193 10.987747 2.197616 35 H 2.806590 5.333235 7.109622 9.343482 2.828948 36 H 4.067801 5.511706 6.830678 11.088592 2.770944 37 H 3.275203 6.411636 7.883530 10.193933 3.500334 38 H 3.767305 1.994491 4.084700 9.645681 1.934833 39 H 5.244930 3.546430 4.833582 11.460818 2.712247 40 H 7.577530 5.918601 5.380267 15.024192 4.726069 41 H 7.553722 5.223272 5.576234 13.927980 4.711130 42 H 6.370322 3.227705 2.152409 12.887511 3.924274 43 H 3.356420 7.349203 8.728596 7.731825 5.807142 44 H 7.161182 2.101088 2.150113 11.994429 4.924052 45 H 4.091002 8.427701 10.125999 5.633784 7.124793 46 H 2.470213 5.641892 7.812133 5.650901 4.739367 47 H 5.836344 9.796679 11.662138 3.491277 8.897578 48 H 4.855117 7.553196 9.741145 3.492709 7.149270 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898756 3.870192 2.494991 0.000000 16 C 3.168587 3.087741 1.393788 3.843065 4.491971 17 C 3.564830 3.640088 1.394835 3.625713 4.911129 18 C 3.672513 4.406977 5.888884 4.292911 2.217589 19 C 4.448663 4.387792 2.448884 4.865576 5.831362 20 C 4.742553 4.799639 2.438428 4.687731 6.166940 21 C 4.829148 2.528576 3.455763 6.032737 5.411970 22 C 3.915522 4.547901 6.180640 4.770634 2.436396 23 C 5.075026 5.074522 2.792690 5.195453 6.528466 24 C 4.940211 5.517385 7.019204 5.351652 3.585573 25 C 5.612377 3.474717 4.082213 6.531040 6.171330 26 C 6.159811 6.697125 8.324846 6.588095 4.722604 27 C 5.223602 5.702564 7.005825 5.439273 4.124994 28 C 7.353198 7.809791 9.421986 7.673061 5.972287 29 C 6.584907 6.972320 8.273950 6.707027 5.509739 30 C 7.536858 7.930533 9.400831 7.725767 6.302172 31 C 8.917549 9.253853 10.702398 9.039715 7.719360 32 H 1.093468 2.822023 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623366 34 H 2.745628 1.089025 2.864093 4.224504 3.068261 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224087 2.423406 2.714982 3.778767 3.754284 39 H 3.750662 3.881724 2.129998 3.627311 4.936295 40 H 5.162445 5.067568 3.424270 5.647779 6.474505 41 H 5.623027 5.708145 3.422477 5.388875 7.022420 42 H 4.986645 2.864444 3.751607 6.271700 5.565994 43 H 4.950510 5.418662 7.180140 5.814028 3.496090 44 H 6.467815 4.457815 4.880293 7.254504 7.021403 45 H 6.338996 6.915960 8.606230 6.862083 4.846498 46 H 4.579264 5.054937 6.144003 4.723192 3.723810 47 H 8.289090 8.736012 10.413646 8.629532 6.866357 48 H 7.051652 7.371540 8.509404 7.060928 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795517 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507465 4.150136 6.834386 4.228052 4.783219 22 C 6.653983 7.279244 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898637 7.768214 1.475717 9.252282 9.141095 25 C 4.679807 4.176680 7.309276 5.291817 4.839171 26 C 9.122450 9.132797 2.510165 10.487819 10.500075 27 C 8.070597 7.526668 2.483629 9.377320 8.904967 28 C 10.311126 10.121044 3.780564 11.669261 11.501263 29 C 9.389009 8.691906 3.763270 10.677557 10.058615 30 C 10.432053 9.925725 4.269779 11.757023 11.303150 31 C 11.779593 11.144986 5.705076 13.089574 12.511982 32 H 2.752650 3.847542 4.310249 3.981529 4.817576 33 H 4.137886 4.472830 3.614622 5.461303 5.724950 34 H 2.924116 4.162136 4.691578 4.203936 5.160129 35 H 4.569064 3.833389 4.108217 5.591175 4.990708 36 H 3.382808 3.002424 5.356050 4.169230 3.852658 37 H 4.562519 4.628521 4.322235 5.530356 5.582853 38 H 3.997696 2.875660 4.910852 5.046249 4.189731 39 H 3.350407 1.082991 6.585589 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408180 4.635760 7.084815 4.055937 5.149427 43 H 7.571037 8.316340 2.212138 8.915890 9.573274 44 H 5.564342 4.715861 8.036235 6.059589 5.269542 45 H 9.261010 9.534280 2.740455 10.626894 10.874325 46 H 7.292870 6.555308 2.672250 8.557484 7.925302 47 H 11.250940 11.156321 4.655166 12.616706 12.534247 48 H 9.713977 8.762361 4.630497 10.948721 10.096819 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793989 8.842633 0.000000 24 C 7.836972 2.538236 9.782033 0.000000 25 C 2.090758 7.714246 5.337642 8.011851 0.000000 26 C 8.962223 3.032466 11.089395 1.400410 9.214456 27 C 7.904910 3.763399 9.719294 1.400180 7.717867 28 C 9.991621 4.412564 12.187480 2.421604 10.032178 29 C 9.051721 4.946525 10.949380 2.421763 8.671840 30 C 10.032992 5.208667 12.125547 2.794253 9.787162 31 C 11.264433 6.620031 13.397130 4.229574 10.866971 32 H 4.832396 4.221650 4.844495 5.693783 5.970313 33 H 3.239832 3.839522 6.111253 4.610158 3.884120 34 H 2.644986 4.512843 5.148840 5.949127 4.135965 35 H 6.342225 4.879200 5.738591 4.915888 6.512683 36 H 6.020572 5.792048 4.340013 6.411930 6.495221 37 H 6.910545 4.657977 5.956820 5.393526 7.551828 38 H 3.706194 5.655059 5.089519 5.584829 3.186868 39 H 4.601325 7.259731 3.369525 7.387665 4.190721 40 H 4.716434 8.514386 2.161245 9.971988 6.020274 41 H 5.589493 9.419020 2.144021 9.810785 5.315641 42 H 1.080335 6.930136 4.875675 8.206739 3.150129 43 H 7.622426 1.079864 9.812705 2.942945 8.518554 44 H 3.134926 8.552256 5.900713 8.603005 1.080376 45 H 9.178637 2.745570 11.343461 2.162023 9.655647 46 H 7.215420 4.024593 8.804402 2.146265 6.909507 47 H 10.891887 5.076193 13.183345 3.404404 10.994681 48 H 9.318967 5.884801 11.090378 3.404817 8.700956 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804435 6.147606 8.073924 7.526058 8.390385 33 H 5.750899 4.818845 6.824273 6.056764 6.956214 34 H 7.015414 6.353466 8.221975 7.663082 8.508083 35 H 6.210153 4.757901 7.160893 5.938338 7.045183 36 H 7.669197 6.419464 8.737469 7.657828 8.733865 37 H 6.493502 5.652883 7.607479 6.899528 7.785941 38 H 6.944178 5.172141 7.784652 6.247551 7.483257 39 H 8.780662 6.968234 9.661193 8.040846 9.333641 40 H 11.149559 10.204555 12.379719 11.532027 12.556124 41 H 11.192502 9.447388 12.121006 10.522479 11.817610 42 H 9.263709 8.440881 10.375462 9.645462 10.549667 43 H 2.930438 4.299423 4.259046 5.300306 5.283875 44 H 9.809228 8.158579 10.519609 8.993331 10.147741 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270249 3.313880 0.000000 34 H 9.872190 2.594747 1.778499 0.000000 35 H 8.294515 3.058488 4.278979 4.728826 0.000000 36 H 10.021370 2.493457 4.742653 4.532188 1.775994 37 H 9.104865 2.475120 4.897102 4.856679 1.774472 38 H 8.649800 4.034890 2.569634 3.478564 3.478439 39 H 10.483978 4.302110 4.508536 4.618766 3.515529 40 H 13.915364 4.512831 6.141362 4.679014 6.467913 41 H 12.962932 5.792894 6.572436 6.160337 5.545477 42 H 11.829448 4.755464 3.633468 2.541232 6.740816 43 H 6.623983 5.157244 4.670322 5.287189 5.937309 44 H 11.132258 6.907458 4.774196 5.187606 7.119972 45 H 4.583850 6.829569 6.007256 7.069162 6.643134 46 H 4.598123 5.586613 4.273243 5.818339 3.954927 47 H 2.675287 8.948476 7.739543 9.080441 8.161425 48 H 2.675750 8.057723 6.507058 8.166164 6.183149 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813988 0.000000 39 H 3.143465 4.684461 2.397743 0.000000 40 H 4.979140 6.186080 6.023267 4.948233 0.000000 41 H 4.515227 6.282293 4.737421 2.494678 4.297680 42 H 6.246841 7.042601 4.523125 5.258031 4.312493 43 H 6.830869 5.624814 6.643505 8.317698 9.353748 44 H 7.182725 8.308132 3.710950 4.566073 6.818812 45 H 7.950148 6.656953 7.497076 9.292702 11.200915 46 H 5.626284 5.096621 4.213208 5.940964 9.436984 47 H 9.706084 8.494150 8.831156 10.722215 13.289955 48 H 7.927318 7.346516 6.302360 8.005931 11.860444 41 42 43 44 45 41 H 0.000000 42 H 6.046232 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546818 4.165933 9.359535 0.000000 45 H 11.636233 9.358114 2.296347 10.332081 0.000000 46 H 8.423875 7.820575 4.765327 7.320343 4.294493 47 H 13.174215 11.229166 4.716380 11.492250 2.455401 48 H 10.457925 10.006400 6.316247 8.899200 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686377727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265097104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2274 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000492 -0.000003134 -0.000002030 2 9 0.000000298 -0.000002063 -0.000000390 3 9 -0.000000225 0.000001771 0.000000322 4 8 -0.000000146 0.000001384 0.000000604 5 7 0.000000295 -0.000000976 0.000002842 6 7 0.000000148 -0.000000373 -0.000001573 7 7 -0.000000055 0.000000484 0.000003914 8 7 0.000000075 -0.000000690 0.000005045 9 7 -0.000000171 0.000001866 -0.000000423 10 6 -0.000000084 0.000000215 0.000000086 11 6 -0.000000011 -0.000000390 -0.000001612 12 6 0.000000189 -0.000001146 0.000001434 13 6 -0.000000137 0.000000564 0.000000141 14 6 -0.000000196 0.000001054 -0.000002819 15 6 0.000000037 -0.000001101 -0.000001644 16 6 0.000000026 -0.000000511 -0.000000185 17 6 -0.000000286 0.000002120 0.000000583 18 6 0.000000202 -0.000001396 -0.000001571 19 6 0.000000209 -0.000000189 0.000000104 20 6 -0.000000362 0.000002581 0.000000503 21 6 0.000000382 -0.000001428 0.000003686 22 6 0.000000405 -0.000002916 -0.000001925 23 6 -0.000000369 0.000001392 0.000000179 24 6 0.000000032 -0.000000639 -0.000001331 25 6 -0.000000034 0.000000596 0.000005018 26 6 0.000000286 -0.000001620 -0.000001691 27 6 -0.000000113 0.000000848 -0.000000723 28 6 0.000000211 -0.000000878 -0.000001535 29 6 -0.000000208 0.000001478 -0.000000418 30 6 -0.000000043 0.000000647 -0.000000897 31 6 -0.000000548 0.000001125 -0.000000399 32 1 0.000000190 -0.000001234 -0.000002014 33 1 0.000000250 -0.000001379 0.000001480 34 1 0.000000405 -0.000002332 0.000000931 35 1 -0.000000339 0.000001967 -0.000002498 36 1 -0.000000258 0.000001585 -0.000002770 37 1 -0.000000169 0.000000642 -0.000004018 38 1 -0.000000300 0.000001621 0.000001695 39 1 -0.000000486 0.000003061 0.000000658 40 1 0.000000135 -0.000001113 -0.000000266 41 1 -0.000000607 0.000003796 0.000000739 42 1 0.000000492 -0.000002624 0.000003317 43 1 0.000000591 -0.000003926 -0.000002065 44 1 -0.000000132 0.000001461 0.000005911 45 1 0.000000409 -0.000002747 -0.000002308 46 1 -0.000000245 0.000001499 -0.000000365 47 1 0.000000206 -0.000001610 -0.000001824 48 1 -0.000000442 0.000002656 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 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 110 130 DE= -1.59D-11 DEPred=-6.62D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00282 0.00314 0.00397 0.00454 0.00596 Eigenvalues --- 0.00670 0.01013 0.01191 0.01497 0.01568 Eigenvalues --- 0.01830 0.01951 0.01989 0.02080 0.02104 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02208 Eigenvalues --- 0.02213 0.02227 0.02250 0.02253 0.02275 Eigenvalues --- 0.02279 0.02280 0.02290 0.02361 0.02495 Eigenvalues --- 0.02555 0.02748 0.03179 0.04136 0.04192 Eigenvalues --- 0.04980 0.05201 0.05438 0.05613 0.05631 Eigenvalues --- 0.05718 0.06014 0.06670 0.06885 0.07094 Eigenvalues --- 0.07755 0.08568 0.08762 0.09342 0.12300 Eigenvalues --- 0.14639 0.15047 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16128 0.16176 0.16424 0.16943 Eigenvalues --- 0.17797 0.19471 0.21945 0.22096 0.22518 Eigenvalues --- 0.22802 0.23113 0.23277 0.24013 0.24270 Eigenvalues --- 0.24601 0.24862 0.24974 0.25127 0.25225 Eigenvalues --- 0.25729 0.25949 0.26537 0.26801 0.27617 Eigenvalues --- 0.28853 0.29582 0.29991 0.31492 0.32276 Eigenvalues --- 0.32791 0.33799 0.33937 0.34523 0.34536 Eigenvalues --- 0.34613 0.34695 0.34773 0.35138 0.35471 Eigenvalues --- 0.35491 0.35529 0.35628 0.35674 0.35719 Eigenvalues --- 0.35787 0.35972 0.36095 0.36402 0.36478 Eigenvalues --- 0.37511 0.40753 0.42043 0.42612 0.42997 Eigenvalues --- 0.43514 0.44265 0.45743 0.46018 0.46712 Eigenvalues --- 0.46978 0.47538 0.47644 0.47926 0.48102 Eigenvalues --- 0.49058 0.49402 0.50150 0.52076 0.52565 Eigenvalues --- 0.53031 0.53792 0.55191 0.57317 0.62081 Eigenvalues --- 0.64929 0.66145 1.29012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.53898871D-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= 2.82150615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 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0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000004 0.000004 YES Predicted change in Energy=-1.186993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705512 2.595686 2 9 0 -3.549864 -0.990165 1.769157 3 9 0 -6.992501 -0.954781 -1.395911 4 8 0 -0.814895 0.233624 -1.268197 5 7 0 -2.115236 2.018405 0.699918 6 7 0 1.554686 -1.054356 0.250361 7 7 0 -1.846390 2.725125 -0.422525 8 7 0 -3.654837 3.571684 0.625275 9 7 0 8.629499 0.996559 -1.668699 10 6 0 -1.513366 -0.223569 -0.136417 11 6 0 -0.879276 -1.582867 0.286742 12 6 0 -1.363364 0.816525 1.001567 13 6 0 -2.998600 -0.432826 -0.467604 14 6 0 -0.818245 -2.562394 -0.889787 15 6 0 0.488382 -1.411227 0.896975 16 6 0 -3.943181 -0.800849 0.488937 17 6 0 -3.470801 -0.251697 -1.767521 18 6 0 2.657456 -0.985958 1.075777 19 6 0 -5.286567 -0.982341 0.210826 20 6 0 -4.810216 -0.423474 -2.099746 21 6 0 -3.199301 2.529217 1.301098 22 6 0 2.415495 -1.303170 2.383780 23 6 0 -5.696054 -0.785860 -1.098653 24 6 0 3.952199 -0.574304 0.499652 25 6 0 -2.796628 3.644124 -0.421141 26 6 0 5.150544 -0.725458 1.208361 27 6 0 3.987707 -0.017316 -0.784485 28 6 0 6.355415 -0.321118 0.656548 29 6 0 5.187312 0.388515 -1.347619 30 6 0 6.376841 0.239153 -0.626069 31 6 0 7.622651 0.657795 -1.202994 32 1 0 -1.531806 -1.999885 1.058735 33 1 0 -0.308662 1.079698 1.102057 34 1 0 -1.729328 0.428580 1.951064 35 1 0 -0.158113 -2.178109 -1.668086 36 1 0 -1.813806 -2.713983 -1.313577 37 1 0 -0.436512 -3.528264 -0.550802 38 1 0 -1.009720 1.181096 -1.368016 39 1 0 -2.757251 0.025080 -2.533751 40 1 0 -5.983810 -1.264716 0.989139 41 1 0 -5.164370 -0.280450 -3.113274 42 1 0 -3.607964 2.119658 2.213447 43 1 0 3.100203 -1.310065 3.218785 44 1 0 -2.865153 4.390463 -1.199276 45 1 0 5.151551 -1.173508 2.195781 46 1 0 3.060981 0.095120 -1.334484 47 1 0 7.278855 -0.442867 1.211028 48 1 0 5.206636 0.821486 -2.341287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601446 4.266524 6.292172 0.000000 5 N 5.072895 3.500418 6.084410 2.958007 0.000000 6 N 2.560173 5.326095 8.704856 3.095129 4.807525 7 N 5.961431 4.637744 6.400909 2.826078 1.353370 8 N 7.157582 4.704248 5.976125 4.774217 2.188291 9 N 9.348762 12.810261 15.745761 9.483620 11.050061 10 C 3.851404 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111412 6.371603 2.391991 3.829814 12 C 3.662627 2.938385 6.369663 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921327 4.123546 6.400157 2.821510 5.019270 15 C 1.745436 4.152761 7.837683 3.015301 4.310457 16 C 5.233181 1.352592 3.588132 3.734143 3.366614 17 C 6.249747 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245927 9.961520 4.363350 5.652085 19 C 6.540923 2.333366 2.343623 4.864353 4.393294 20 C 7.397920 4.108289 2.353728 4.133502 4.589533 21 C 5.940785 3.567636 5.813816 4.190037 1.340725 22 C 1.715843 6.005101 10.144842 5.112151 5.864791 23 C 7.495834 3.587786 1.340772 4.989369 4.890912 24 C 3.982048 7.620074 11.114152 5.148128 6.601213 25 C 7.097648 5.180869 6.301226 4.034387 2.089026 26 C 4.706721 8.722480 12.421287 6.529904 7.783243 27 C 4.968618 8.017636 11.037103 4.833419 6.602540 28 C 6.080643 9.989998 13.519651 7.444846 8.787899 29 C 6.287034 9.378342 12.253759 6.004731 7.757330 30 C 6.760106 10.285320 13.444606 7.220349 8.777207 31 C 8.191299 11.677951 14.705111 8.448454 10.014928 32 H 2.775943 2.365754 6.077559 3.304109 4.076248 33 H 3.336542 3.903171 7.419747 2.567141 2.075234 34 H 3.342402 2.315227 6.388811 3.352288 2.059572 35 H 4.387241 4.972909 6.948342 2.531350 5.200818 36 H 4.788425 3.935568 5.469959 3.112599 5.151750 37 H 3.828428 4.638655 7.093519 3.848329 5.928571 38 H 5.213340 4.583510 6.352670 0.972432 2.489901 39 H 6.456330 4.491545 4.493567 2.327630 3.852550 40 H 6.947506 2.570584 2.608060 5.835946 5.082165 41 H 8.350635 5.191191 2.597329 4.752527 5.396516 42 H 5.819444 3.141937 5.825352 4.845637 2.128205 43 H 2.452850 6.813747 11.103347 6.151746 6.680136 44 H 8.044357 6.183169 6.756130 4.635474 3.129852 45 H 4.440703 8.713796 12.665942 7.041140 8.076640 46 H 4.896774 7.383339 10.108341 3.878917 5.884814 47 H 6.781881 10.856896 14.516534 8.491937 9.724610 48 H 7.107957 9.841449 12.363971 6.144586 8.018189 6 7 8 9 10 6 N 0.000000 7 N 5.128798 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611966 10.690422 12.759252 0.000000 10 C 3.201991 2.981201 4.423801 10.330262 0.000000 11 C 2.490947 4.471819 5.864106 10.044600 1.558469 12 C 3.546762 2.429836 3.603241 10.345049 1.548969 13 C 4.651256 3.361886 4.202515 11.777030 1.536031 14 C 3.033960 5.406780 6.925935 10.125844 2.553597 15 C 1.297101 4.929670 6.486100 8.868928 2.546651 16 C 5.508877 4.202355 4.384150 12.882482 2.574552 17 C 5.474635 3.648177 4.514153 12.164916 2.548105 18 C 1.379164 6.025087 7.798724 6.864971 4.409808 19 C 6.841746 5.097182 4.855250 14.181169 3.864371 20 C 6.814176 4.637996 4.972114 13.521399 3.842375 21 C 6.045365 2.199915 1.323248 12.291836 3.533647 22 C 2.313953 6.501243 7.981571 7.766929 4.790916 23 C 7.380051 5.253959 5.111427 14.447264 4.328620 24 C 2.457777 6.735003 8.664410 5.389479 5.513620 25 C 6.438988 1.321936 1.355270 11.795015 4.084958 26 C 3.735791 7.970157 9.815303 4.831764 6.816746 27 C 2.840061 6.456677 8.560189 4.832805 5.542954 28 C 4.873359 8.815531 10.740579 3.509202 7.909236 29 C 4.222723 7.469171 9.602525 3.510193 6.836721 30 C 5.068972 8.593196 10.644538 2.595228 7.918917 31 C 6.470233 9.723462 11.790465 1.159907 9.240195 32 H 3.327750 4.961735 5.978087 10.939364 2.141034 33 H 2.958317 2.719630 4.199310 9.358137 2.164170 34 H 3.984500 3.304806 3.917193 10.987747 2.197616 35 H 2.806589 5.333236 7.109620 9.343481 2.828948 36 H 4.067800 5.511709 6.830677 11.088591 2.770944 37 H 3.275203 6.411637 7.883529 10.193933 3.500334 38 H 3.767302 1.994491 4.084699 9.645673 1.934833 39 H 5.244927 3.546432 4.833581 11.460809 2.712247 40 H 7.577530 5.918604 5.380267 15.024189 4.726070 41 H 7.553720 5.223275 5.576233 13.927971 4.711130 42 H 6.370324 3.227705 2.152409 12.887509 3.924272 43 H 3.356420 7.349196 8.728593 7.731826 5.807140 44 H 7.161179 2.101088 2.150113 11.994414 4.924052 45 H 4.091002 8.427695 10.125997 5.633784 7.124792 46 H 2.470213 5.641886 7.812129 5.650901 4.739365 47 H 5.836344 9.796671 11.662133 3.491277 8.897576 48 H 4.855117 7.553188 9.741138 3.492709 7.149267 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898756 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843065 4.491972 17 C 3.564830 3.640088 1.394835 3.625712 4.911128 18 C 3.672513 4.406977 5.888883 4.292911 2.217589 19 C 4.448664 4.387792 2.448884 4.865575 5.831363 20 C 4.742553 4.799639 2.438428 4.687730 6.166940 21 C 4.829148 2.528576 3.455762 6.032736 5.411971 22 C 3.915522 4.547900 6.180640 4.770635 2.436396 23 C 5.075026 5.074522 2.792690 5.195452 6.528466 24 C 4.940211 5.517384 7.019202 5.351652 3.585573 25 C 5.612377 3.474717 4.082214 6.531040 6.171329 26 C 6.159811 6.697124 8.324845 6.588095 4.722604 27 C 5.223601 5.702563 7.005822 5.439272 4.124993 28 C 7.353198 7.809789 9.421984 7.673061 5.972287 29 C 6.584906 6.972319 8.273946 6.707026 5.509738 30 C 7.536858 7.930531 9.400827 7.725767 6.302171 31 C 8.917548 9.253851 10.702393 9.039715 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623365 34 H 2.745628 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188975 3.543379 1.090504 2.754198 36 H 2.171127 4.245855 2.706119 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778767 3.754282 39 H 3.750662 3.881724 2.129998 3.627310 4.936294 40 H 5.162446 5.067568 3.424270 5.647778 6.474507 41 H 5.623027 5.708145 3.422477 5.388874 7.022419 42 H 4.986644 2.864444 3.751604 6.271698 5.565995 43 H 4.950510 5.418660 7.180140 5.814028 3.496090 44 H 6.467815 4.457815 4.880295 7.254505 7.021402 45 H 6.338997 6.915959 8.606229 6.862084 4.846499 46 H 4.579262 5.054936 6.143999 4.723190 3.723809 47 H 8.289090 8.736011 10.413644 8.629533 6.866357 48 H 7.051651 7.371539 8.509399 7.060926 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795515 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507464 4.150134 6.834386 4.228051 4.783218 22 C 6.653985 7.279242 1.367493 8.009146 8.549080 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898637 7.768210 1.475717 9.252282 9.141091 25 C 4.679808 4.176681 7.309272 5.291820 4.839174 26 C 9.122450 9.132794 2.510165 10.487820 10.500072 27 C 8.070596 7.526662 2.483629 9.377317 8.904961 28 C 10.311126 10.121040 3.780564 11.669260 11.501258 29 C 9.389006 8.691900 3.763270 10.677554 10.058608 30 C 10.432052 9.925720 4.269778 11.757021 11.303144 31 C 11.779591 11.144979 5.705076 13.089571 12.511974 32 H 2.752652 3.847543 4.310249 3.981530 4.817578 33 H 4.137886 4.472830 3.614621 5.461304 5.724950 34 H 2.924116 4.162136 4.691580 4.203936 5.160129 35 H 4.569063 3.833387 4.108216 5.591173 4.990705 36 H 3.382806 3.002424 5.356050 4.169228 3.852658 37 H 4.562519 4.628521 4.322235 5.530356 5.582852 38 H 3.997696 2.875660 4.910848 5.046249 4.189731 39 H 3.350407 1.082991 6.585586 3.865882 2.145746 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408176 4.635756 7.084817 4.055934 5.149424 43 H 7.571039 8.316339 2.212138 8.915893 9.573273 44 H 5.564344 4.715863 8.036230 6.059593 5.269545 45 H 9.261012 9.534278 2.740455 10.626896 10.874324 46 H 7.292867 6.555302 2.672250 8.557480 7.925296 47 H 11.250940 11.156317 4.655166 12.616706 12.534243 48 H 9.713974 8.762354 4.630497 10.948716 10.096811 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793988 8.842634 0.000000 24 C 7.836971 2.538236 9.782031 0.000000 25 C 2.090758 7.714242 5.337645 8.011845 0.000000 26 C 8.962222 3.032467 11.089394 1.400410 9.214449 27 C 7.904908 3.763399 9.719290 1.400180 7.717860 28 C 9.991619 4.412564 12.187478 2.421604 10.032170 29 C 9.051718 4.946525 10.949375 2.421763 8.671832 30 C 10.032989 5.208667 12.125543 2.794253 9.787153 31 C 11.264429 6.620031 13.397125 4.229574 10.866961 32 H 4.832396 4.221651 4.844497 5.693783 5.970314 33 H 3.239833 3.839519 6.111254 4.610157 3.884120 34 H 2.644986 4.512844 5.148840 5.949128 4.135965 35 H 6.342224 4.879200 5.738589 4.915888 6.512682 36 H 6.020571 5.792049 4.340012 6.411930 6.495222 37 H 6.910544 4.657978 5.956820 5.393526 7.551828 38 H 3.706193 5.655055 5.089519 5.584823 3.186867 39 H 4.601323 7.259728 3.369525 7.387659 4.190722 40 H 4.716433 8.514389 2.161245 9.971988 6.020277 41 H 5.589491 9.419018 2.144021 9.810781 5.315644 42 H 1.080335 6.930139 4.875671 8.206740 3.150129 43 H 7.622425 1.079864 9.812706 2.942945 8.518549 44 H 3.134926 8.552251 5.900716 8.602997 1.080376 45 H 9.178636 2.745571 11.343461 2.162023 9.655642 46 H 7.215417 4.024593 8.804397 2.146265 6.909501 47 H 10.891885 5.076193 13.183343 3.404404 10.994673 48 H 9.318964 5.884801 11.090372 3.404817 8.700947 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804436 6.147606 8.073925 7.526058 8.390384 33 H 5.750898 4.818845 6.824272 6.056763 6.956212 34 H 7.015416 6.353467 8.221976 7.663083 8.508084 35 H 6.210152 4.757899 7.160893 5.938336 7.045182 36 H 7.669197 6.419463 8.737469 7.657827 8.733864 37 H 6.493503 5.652883 7.607480 6.899528 7.785942 38 H 6.944172 5.172134 7.784646 6.247544 7.483250 39 H 8.780657 6.968227 9.661187 8.040838 9.333633 40 H 11.149561 10.204553 12.379720 11.532025 12.556123 41 H 11.192498 9.447381 12.121000 10.522470 11.817603 42 H 9.263711 8.440881 10.375463 9.645462 10.549667 43 H 2.930438 4.299423 4.259047 5.300306 5.283875 44 H 9.809219 8.158570 10.519598 8.993320 10.147729 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270248 3.313878 0.000000 34 H 9.872191 2.594747 1.778499 0.000000 35 H 8.294514 3.058488 4.278979 4.728826 0.000000 36 H 10.021369 2.493457 4.742653 4.532188 1.775994 37 H 9.104865 2.475120 4.897102 4.856679 1.774472 38 H 8.649792 4.034890 2.569635 3.478564 3.478439 39 H 10.483969 4.302111 4.508537 4.618766 3.515528 40 H 13.915362 4.512833 6.141362 4.679014 6.467911 41 H 12.962924 5.792896 6.572436 6.160337 5.545474 42 H 11.829447 4.755463 3.633469 2.541232 6.740814 43 H 6.623983 5.157245 4.670318 5.287190 5.937309 44 H 11.132244 6.907458 4.774196 5.187606 7.119971 45 H 4.583850 6.829570 6.007254 7.069164 6.643134 46 H 4.598123 5.586612 4.273244 5.818340 3.954925 47 H 2.675286 8.948477 7.739541 9.080443 8.161425 48 H 2.675750 8.057721 6.507058 8.166165 6.183147 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143466 4.684460 2.397744 0.000000 40 H 4.979138 6.186080 6.023268 4.948233 0.000000 41 H 4.515226 6.282292 4.737421 2.494678 4.297680 42 H 6.246838 7.042599 4.523123 5.258028 4.312490 43 H 6.830870 5.624816 6.643500 8.317695 9.353752 44 H 7.182726 8.308132 3.710949 4.566075 6.818815 45 H 7.950148 6.656955 7.497071 9.292698 11.200919 46 H 5.626281 5.096619 4.213202 5.940957 9.436981 47 H 9.706085 8.494152 8.831149 10.722209 13.289957 48 H 7.927315 7.346515 6.302353 8.005922 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046228 0.000000 43 H 10.462230 7.600869 0.000000 44 H 5.546821 4.165933 9.359528 0.000000 45 H 11.636230 9.358117 2.296348 10.332073 0.000000 46 H 8.423868 7.820574 4.765327 7.320336 4.294493 47 H 13.174210 11.229167 4.716381 11.492238 2.455401 48 H 10.457915 10.006398 6.316247 8.899189 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688350187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267069510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3293 556. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 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 0.000000489 -0.000003164 -0.000002064 2 9 0.000000322 -0.000002086 -0.000000390 3 9 -0.000000237 0.000001754 0.000000325 4 8 -0.000000193 0.000001460 0.000000571 5 7 0.000000246 -0.000000883 0.000002862 6 7 0.000000080 -0.000000317 -0.000001525 7 7 -0.000000111 0.000000408 0.000003795 8 7 0.000000142 -0.000000644 0.000005093 9 7 -0.000000177 0.000001845 -0.000000402 10 6 -0.000000043 0.000000174 0.000000121 11 6 -0.000000009 -0.000000378 -0.000001589 12 6 0.000000209 -0.000001165 0.000001396 13 6 -0.000000120 0.000000589 0.000000130 14 6 -0.000000206 0.000001036 -0.000002814 15 6 0.000000098 -0.000001099 -0.000001652 16 6 0.000000031 -0.000000520 -0.000000156 17 6 -0.000000291 0.000002144 0.000000565 18 6 0.000000163 -0.000001403 -0.000001571 19 6 0.000000151 -0.000000187 0.000000055 20 6 -0.000000382 0.000002579 0.000000510 21 6 0.000000411 -0.000001487 0.000003744 22 6 0.000000418 -0.000002929 -0.000001905 23 6 -0.000000324 0.000001410 0.000000207 24 6 0.000000071 -0.000000660 -0.000001332 25 6 -0.000000057 0.000000577 0.000005001 26 6 0.000000277 -0.000001587 -0.000001696 27 6 -0.000000107 0.000000862 -0.000000749 28 6 0.000000188 -0.000000876 -0.000001584 29 6 -0.000000179 0.000001475 -0.000000381 30 6 -0.000000025 0.000000637 -0.000000889 31 6 -0.000000544 0.000001135 -0.000000419 32 1 0.000000199 -0.000001244 -0.000002019 33 1 0.000000235 -0.000001361 0.000001473 34 1 0.000000407 -0.000002330 0.000000930 35 1 -0.000000340 0.000001972 -0.000002490 36 1 -0.000000267 0.000001580 -0.000002777 37 1 -0.000000169 0.000000645 -0.000004026 38 1 -0.000000287 0.000001605 0.000001710 39 1 -0.000000486 0.000003038 0.000000654 40 1 0.000000147 -0.000001099 -0.000000262 41 1 -0.000000603 0.000003782 0.000000745 42 1 0.000000505 -0.000002595 0.000003332 43 1 0.000000603 -0.000003939 -0.000002055 44 1 -0.000000143 0.000001454 0.000005905 45 1 0.000000403 -0.000002778 -0.000002303 46 1 -0.000000256 0.000001525 -0.000000355 47 1 0.000000206 -0.000001640 -0.000001829 48 1 -0.000000449 0.000002687 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000043 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 110 131 DE= -4.87D-11 DEPred=-1.19D-12 R= 4.10D+01 Trust test= 4.10D+01 RLast= 9.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00319 0.00431 0.00471 0.00593 Eigenvalues --- 0.00684 0.01009 0.01195 0.01498 0.01571 Eigenvalues --- 0.01826 0.01947 0.01986 0.02079 0.02103 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02208 Eigenvalues --- 0.02213 0.02227 0.02250 0.02253 0.02278 Eigenvalues --- 0.02279 0.02281 0.02290 0.02360 0.02495 Eigenvalues --- 0.02555 0.02749 0.03158 0.04137 0.04177 Eigenvalues --- 0.04983 0.05202 0.05433 0.05613 0.05629 Eigenvalues --- 0.05716 0.06014 0.06670 0.06902 0.07094 Eigenvalues --- 0.07757 0.08565 0.08760 0.09342 0.12306 Eigenvalues --- 0.14639 0.15046 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16035 0.16128 0.16176 0.16424 0.16936 Eigenvalues --- 0.17793 0.19471 0.21944 0.22090 0.22505 Eigenvalues --- 0.22801 0.23115 0.23272 0.24013 0.24269 Eigenvalues --- 0.24601 0.24864 0.24975 0.25126 0.25225 Eigenvalues --- 0.25690 0.25948 0.26535 0.26799 0.27617 Eigenvalues --- 0.28854 0.29574 0.29991 0.31487 0.32274 Eigenvalues --- 0.32798 0.33799 0.33922 0.34523 0.34536 Eigenvalues --- 0.34612 0.34695 0.34772 0.35138 0.35470 Eigenvalues --- 0.35491 0.35530 0.35627 0.35673 0.35718 Eigenvalues --- 0.35786 0.35969 0.36095 0.36402 0.36475 Eigenvalues --- 0.37424 0.40764 0.42031 0.42616 0.42998 Eigenvalues --- 0.43513 0.44265 0.45742 0.46019 0.46712 Eigenvalues --- 0.46981 0.47532 0.47650 0.47926 0.48108 Eigenvalues --- 0.49025 0.49402 0.50155 0.52058 0.52566 Eigenvalues --- 0.52923 0.53737 0.55184 0.57252 0.62061 Eigenvalues --- 0.64910 0.66099 1.29023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.48128970D-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= 2.86465560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 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D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.033752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705527 2.595683 2 9 0 -3.549864 -0.990137 1.769164 3 9 0 -6.992504 -0.954781 -1.395901 4 8 0 -0.814897 0.233611 -1.268207 5 7 0 -2.115224 2.018406 0.699907 6 7 0 1.554682 -1.054359 0.250360 7 7 0 -1.846389 2.725116 -0.422545 8 7 0 -3.654815 3.571696 0.625278 9 7 0 8.629489 0.996587 -1.668684 10 6 0 -1.513365 -0.223574 -0.136423 11 6 0 -0.879279 -1.582873 0.286740 12 6 0 -1.363353 0.816525 1.001556 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818248 -2.562403 -0.889786 15 6 0 0.488379 -1.411234 0.896974 16 6 0 -3.943182 -0.800835 0.488942 17 6 0 -3.470803 -0.251714 -1.767523 18 6 0 2.657452 -0.985964 1.075777 19 6 0 -5.286569 -0.982325 0.210835 20 6 0 -4.810219 -0.423490 -2.099745 21 6 0 -3.199276 2.529230 1.301100 22 6 0 2.415492 -1.303183 2.383778 23 6 0 -5.696057 -0.785861 -1.098647 24 6 0 3.952194 -0.574303 0.499655 25 6 0 -2.796621 3.644123 -0.421152 26 6 0 5.150542 -0.725479 1.208354 27 6 0 3.987698 -0.017289 -0.784471 28 6 0 6.355412 -0.321131 0.656544 29 6 0 5.187303 0.388550 -1.347602 30 6 0 6.376834 0.239167 -0.626061 31 6 0 7.622643 0.657816 -1.202982 32 1 0 -1.531810 -1.999887 1.058733 33 1 0 -0.308650 1.079694 1.102038 34 1 0 -1.729314 0.428585 1.951057 35 1 0 -0.158114 -2.178122 -1.668085 36 1 0 -1.813809 -2.713990 -1.313579 37 1 0 -0.436520 -3.528274 -0.550798 38 1 0 -1.009726 1.181081 -1.368035 39 1 0 -2.757252 0.025050 -2.533758 40 1 0 -5.983813 -1.264688 0.989152 41 1 0 -5.164373 -0.280480 -3.113275 42 1 0 -3.607927 2.119680 2.213458 43 1 0 3.100201 -1.310080 3.218783 44 1 0 -2.865152 4.390458 -1.199290 45 1 0 5.151552 -1.173553 2.195764 46 1 0 3.060970 0.095164 -1.334462 47 1 0 7.278854 -0.442898 1.211017 48 1 0 5.206623 0.821543 -2.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072901 3.500405 6.084415 2.958009 0.000000 6 N 2.560173 5.326094 8.704854 3.095128 4.807514 7 N 5.961442 4.637728 6.400903 2.826079 1.353369 8 N 7.157585 4.704233 5.976146 4.774225 2.188291 9 N 9.348761 12.810251 15.745759 9.483614 11.050032 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829814 12 C 3.662633 2.938380 6.369667 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921323 4.123561 6.400159 2.821508 5.019270 15 C 1.745436 4.152764 7.837681 3.015303 4.310454 16 C 5.233182 1.352592 3.588132 3.734143 3.366609 17 C 6.249746 3.613817 3.610372 2.745668 3.616524 18 C 2.534641 6.245924 9.961517 4.363351 5.652076 19 C 6.540922 2.333366 2.343623 4.864352 4.393291 20 C 7.397917 4.108290 2.353728 4.133502 4.589543 21 C 5.940785 3.567624 5.813840 4.190044 1.340725 22 C 1.715843 6.005099 10.144838 5.112156 5.864790 23 C 7.495831 3.587787 1.340772 4.989369 4.890917 24 C 3.982048 7.620069 11.114149 5.148128 6.601198 25 C 7.097657 5.180852 6.301229 4.034393 2.089026 26 C 4.706722 8.722478 12.421284 6.529906 7.783238 27 C 4.968617 8.017626 11.037100 4.833412 6.602507 28 C 6.080643 9.989994 13.519649 7.444846 8.787889 29 C 6.287033 9.378331 12.253757 6.004724 7.757295 30 C 6.760105 10.285311 13.444604 7.220344 8.777183 31 C 8.191297 11.677941 14.705108 8.448448 10.014901 32 H 2.775942 2.365766 6.077553 3.304108 4.076249 33 H 3.336553 3.903168 7.419750 2.567139 2.075235 34 H 3.342403 2.315223 6.388818 3.352288 2.059571 35 H 4.387237 4.972923 6.948348 2.531349 5.200819 36 H 4.788422 3.935589 5.469961 3.112593 5.151752 37 H 3.828421 4.638671 7.093517 3.848327 5.928572 38 H 5.213353 4.583504 6.352662 0.972432 2.489904 39 H 6.456329 4.491545 4.493567 2.327630 3.852565 40 H 6.947505 2.570585 2.608060 5.835946 5.082160 41 H 8.350631 5.191191 2.597330 4.752526 5.396530 42 H 5.819438 3.141931 5.825388 4.845644 2.128205 43 H 2.452851 6.813745 11.103343 6.151752 6.680136 44 H 8.044368 6.183151 6.756128 4.635479 3.129852 45 H 4.440704 8.713797 12.665939 7.041144 8.076647 46 H 4.896772 7.383325 10.108338 3.878904 5.884769 47 H 6.781881 10.856893 14.516532 8.491938 9.724606 48 H 7.107955 9.841434 12.363969 6.144575 8.018143 6 7 8 9 10 6 N 0.000000 7 N 5.128794 0.000000 8 N 6.977092 2.255001 0.000000 9 N 7.611965 10.690403 12.759216 0.000000 10 C 3.201987 2.981199 4.423807 10.330253 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546750 2.429837 3.603241 10.345024 1.548969 13 C 4.651253 3.361879 4.202526 11.777024 1.536031 14 C 3.033962 5.406777 6.925943 10.125850 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508876 4.202342 4.384149 12.882474 2.574553 17 C 5.474632 3.648178 4.514180 12.164913 2.548105 18 C 1.379164 6.025087 7.798713 6.864970 4.409806 19 C 6.841745 5.097169 4.855254 14.181163 3.864370 20 C 6.814173 4.637996 4.972144 13.521397 3.842374 21 C 6.045352 2.199915 1.323249 12.291798 3.533652 22 C 2.313953 6.501251 7.981566 7.766927 4.790917 23 C 7.380049 5.253952 5.111446 14.447261 4.328620 24 C 2.457777 6.734998 8.664391 5.389478 5.513615 25 C 6.438983 1.321936 1.355270 11.794990 4.084960 26 C 3.735790 7.970163 9.815295 4.831763 6.816744 27 C 2.840063 6.456652 8.560152 4.832805 5.542943 28 C 4.873357 8.815532 10.740564 3.509202 7.909233 29 C 4.222724 7.469143 9.602485 3.510193 6.836710 30 C 5.068972 8.593181 10.644509 2.595227 7.918909 31 C 6.470232 9.723445 11.790432 1.159907 9.240186 32 H 3.327751 4.961733 5.978091 10.939363 2.141034 33 H 2.958301 2.719634 4.199308 9.358106 2.164170 34 H 3.984485 3.304806 3.917192 10.987718 2.197616 35 H 2.806590 5.333235 7.109630 9.343487 2.828950 36 H 4.067802 5.511704 6.830689 11.088596 2.770944 37 H 3.275209 6.411635 7.883536 10.193947 3.500334 38 H 3.767305 1.994493 4.084707 9.645668 1.934832 39 H 5.244923 3.546442 4.833614 11.460808 2.712246 40 H 7.577530 5.918589 5.380264 15.024182 4.726070 41 H 7.553716 5.223280 5.576271 13.927971 4.711129 42 H 6.370307 3.227705 2.152409 12.887464 3.924279 43 H 3.356420 7.349206 8.728588 7.731823 5.807142 44 H 7.161177 2.101088 2.150113 11.994393 4.924053 45 H 4.090999 8.427712 10.126001 5.633783 7.124793 46 H 2.470216 5.641845 7.812082 5.650901 4.739350 47 H 5.836342 9.796678 11.662126 3.491276 8.897574 48 H 4.855119 7.553148 9.741087 3.492709 7.149253 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087741 1.393788 3.843075 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911125 18 C 3.672512 4.406966 5.888881 4.292912 2.217589 19 C 4.448665 4.387793 2.448883 4.865583 5.831362 20 C 4.742548 4.799644 2.438428 4.687726 6.166936 21 C 4.829151 2.528576 3.455775 6.032744 5.411966 22 C 3.915522 4.547897 6.180639 4.770633 2.436396 23 C 5.075024 5.074526 2.792690 5.195454 6.528464 24 C 4.940211 5.517369 7.019199 5.351655 3.585573 25 C 5.612378 3.474718 4.082215 6.531044 6.171330 26 C 6.159809 6.697117 8.324843 6.588091 4.722603 27 C 5.223602 5.702534 7.005815 5.439285 4.124994 28 C 7.353197 7.809778 9.421981 7.673059 5.972286 29 C 6.584907 6.972288 8.273939 6.707038 5.509739 30 C 7.536857 7.930510 9.400822 7.725772 6.302171 31 C 8.917547 9.253827 10.702387 9.039721 7.719359 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623362 34 H 2.745627 1.089025 2.864096 4.224504 3.068255 35 H 2.166967 4.188974 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423410 2.714976 3.778764 3.754288 39 H 3.750654 3.881730 2.129997 3.627297 4.936289 40 H 5.162449 5.067568 3.424270 5.647790 6.474507 41 H 5.623020 5.708152 3.422477 5.388865 7.022414 42 H 4.986648 2.864442 3.751623 6.271709 5.565987 43 H 4.950510 5.418659 7.180139 5.814026 3.496090 44 H 6.467816 4.457815 4.880293 7.254507 7.021404 45 H 6.338993 6.915962 8.606229 6.862073 4.846496 46 H 4.579265 5.054897 6.143989 4.723212 3.723810 47 H 8.289088 8.736004 10.413642 8.629527 6.866356 48 H 7.051653 7.371501 8.509390 7.060944 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507468 4.150160 6.834371 4.228061 4.783247 22 C 6.653984 7.279241 1.367493 8.009144 8.549078 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768207 1.475717 9.252278 9.141089 25 C 4.679799 4.176695 7.309269 5.291812 4.839187 26 C 9.122448 9.132792 2.510165 10.487818 10.500071 27 C 8.070588 7.526658 2.483629 9.377311 8.904959 28 C 10.311122 10.121038 3.780564 11.669257 11.501257 29 C 9.388998 8.691896 3.763270 10.677547 10.058606 30 C 10.432045 9.925717 4.269778 11.757016 11.303142 31 C 11.779583 11.144976 5.705075 13.089565 12.511973 32 H 2.752654 3.847535 4.310249 3.981530 4.817570 33 H 4.137885 4.472833 3.614609 5.461304 5.724954 34 H 2.924118 4.162142 4.691564 4.203939 5.160136 35 H 4.569074 3.833386 4.108215 5.591183 4.990706 36 H 3.382821 3.002415 5.356050 4.169240 3.852651 37 H 4.562528 4.628513 4.322238 5.530363 5.582845 38 H 3.997689 2.875655 4.910855 5.046241 4.189725 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408190 4.635787 7.084795 4.055956 5.149460 43 H 7.571038 8.316338 2.212137 8.915890 9.573271 44 H 5.564332 4.715873 8.036230 6.059580 5.269554 45 H 9.261012 9.534276 2.740455 10.626894 10.874321 46 H 7.292857 6.555297 2.672250 8.557472 7.925293 47 H 11.250938 11.156315 4.655166 12.616704 12.534241 48 H 9.713964 8.762350 4.630497 10.948708 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.794010 8.842631 0.000000 24 C 7.836948 2.538236 9.782028 0.000000 25 C 2.090758 7.714245 5.337648 8.011836 0.000000 26 C 8.962209 3.032468 11.089392 1.400410 9.214452 27 C 7.904869 3.763397 9.719286 1.400180 7.717831 28 C 9.991600 4.412565 12.187476 2.421604 10.032167 29 C 9.051676 4.946523 10.949372 2.421763 8.671799 30 C 10.032957 5.208666 12.125540 2.794252 9.787134 31 C 11.264393 6.620029 13.397121 4.229572 10.866938 32 H 4.832400 4.221651 4.844492 5.693783 5.970314 33 H 3.239830 3.839519 6.111256 4.610138 3.884122 34 H 2.644985 4.512835 5.148846 5.949108 4.135964 35 H 6.342232 4.879197 5.738595 4.915889 6.512688 36 H 6.020583 5.792047 4.340015 6.411932 6.495225 37 H 6.910550 4.657976 5.956819 5.393534 7.551831 38 H 3.706200 5.655067 5.089511 5.584827 3.186872 39 H 4.601352 7.259727 3.369525 7.387658 4.190745 40 H 4.716437 8.514387 2.161245 9.971985 6.020264 41 H 5.589525 9.419016 2.144021 9.810779 5.315664 42 H 1.080335 6.930121 4.875704 8.206711 3.150129 43 H 7.622415 1.079864 9.812704 2.942944 8.518554 44 H 3.134926 8.552258 5.900714 8.602992 1.080376 45 H 9.178635 2.745574 11.343459 2.162023 9.655656 46 H 7.215369 4.024590 8.804393 2.146265 6.909458 47 H 10.891872 5.076194 13.183341 3.404404 10.994676 48 H 9.318912 5.884799 11.090368 3.404816 8.700901 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390384 33 H 5.750890 4.818807 6.824258 6.056725 6.956185 34 H 7.015404 6.353435 8.221960 7.663050 8.508058 35 H 6.210145 4.757913 7.160889 5.938349 7.045186 36 H 7.669192 6.419473 8.737466 7.657837 8.733868 37 H 6.493500 5.652904 7.607481 6.899549 7.785953 38 H 6.944182 5.172126 7.784653 6.247535 7.483248 39 H 8.780655 6.968224 9.661185 8.040836 9.333632 40 H 11.149559 10.204547 12.379717 11.532018 12.556117 41 H 11.192496 9.447381 12.120999 10.522470 11.817602 42 H 9.263690 8.440837 10.375435 9.645415 10.549628 43 H 2.930441 4.299419 4.259048 5.300303 5.283873 44 H 9.809226 8.158545 10.519600 8.993291 10.147714 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270218 3.313882 0.000000 34 H 9.872163 2.594749 1.778499 0.000000 35 H 8.294519 3.058488 4.278973 4.728825 0.000000 36 H 10.021374 2.493458 4.742651 4.532191 1.775994 37 H 9.104878 2.475120 4.897099 4.856678 1.774472 38 H 8.649789 4.034890 2.569640 3.478567 3.478437 39 H 10.483967 4.302101 4.508540 4.618772 3.515519 40 H 13.915355 4.512836 6.141363 4.679017 6.467924 41 H 12.962923 5.792886 6.572441 6.160346 5.545471 42 H 11.829404 4.755469 3.633463 2.541229 6.740823 43 H 6.623980 5.157245 4.670321 5.287182 5.937305 44 H 11.132226 6.907458 4.774198 5.187606 7.119977 45 H 4.583850 6.829568 6.007259 7.069161 6.643120 46 H 4.598122 5.586614 4.273192 5.818300 3.954950 47 H 2.675286 8.948475 7.739534 9.080431 8.161417 48 H 2.675750 8.057723 6.507010 8.166126 6.183167 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143447 4.684446 2.397741 0.000000 40 H 4.979154 6.186091 6.023259 4.948233 0.000000 41 H 4.515214 6.282280 4.737416 2.494678 4.297680 42 H 6.246856 7.042607 4.523130 5.258059 4.312506 43 H 6.830868 5.624813 6.643514 8.317695 9.353749 44 H 7.182726 8.308134 3.710954 4.566096 6.818798 45 H 7.950137 6.656941 7.497086 9.292696 11.200918 46 H 5.626299 5.096652 4.213183 5.940954 9.436974 47 H 9.706078 8.494147 8.831160 10.722208 13.289955 48 H 7.927331 7.346545 6.302335 8.005920 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046270 0.000000 43 H 10.462228 7.600849 0.000000 44 H 5.546838 4.165933 9.359537 0.000000 45 H 11.636226 9.358107 2.296355 10.332092 0.000000 46 H 8.423867 7.820524 4.765322 7.320296 4.294493 47 H 13.174209 11.229145 4.716384 11.492248 2.455402 48 H 10.457916 10.006343 6.316242 8.899146 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690720626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269440080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3352 2937. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000454 -0.000003144 -0.000002095 2 9 0.000000347 -0.000002081 -0.000000372 3 9 -0.000000328 0.000001783 0.000000292 4 8 -0.000000259 0.000001581 0.000000500 5 7 0.000000101 -0.000000735 0.000002976 6 7 -0.000000020 -0.000000400 -0.000001363 7 7 0.000000031 0.000000595 0.000003627 8 7 0.000000292 -0.000000752 0.000005058 9 7 -0.000000423 0.000001757 -0.000000306 10 6 -0.000000013 0.000000150 0.000000166 11 6 0.000000064 -0.000000307 -0.000001623 12 6 0.000000223 -0.000001248 0.000001271 13 6 -0.000000066 0.000000587 0.000000222 14 6 -0.000000219 0.000001063 -0.000002782 15 6 0.000000232 -0.000001131 -0.000001716 16 6 0.000000161 -0.000000549 -0.000000053 17 6 -0.000000399 0.000002159 0.000000361 18 6 0.000000252 -0.000001339 -0.000001570 19 6 -0.000000141 -0.000000181 -0.000000182 20 6 -0.000000424 0.000002563 0.000000540 21 6 0.000000213 -0.000001630 0.000003808 22 6 0.000000449 -0.000002911 -0.000001938 23 6 -0.000000092 0.000001371 0.000000350 24 6 0.000000094 -0.000000756 -0.000001368 25 6 0.000000032 0.000000486 0.000004982 26 6 0.000000166 -0.000001550 -0.000001801 27 6 -0.000000193 0.000000805 -0.000000602 28 6 0.000000056 -0.000001009 -0.000001422 29 6 -0.000000336 0.000001498 -0.000000447 30 6 -0.000000159 0.000000563 -0.000000768 31 6 0.000000155 0.000001414 -0.000000739 32 1 0.000000149 -0.000001302 -0.000001960 33 1 0.000000235 -0.000001321 0.000001445 34 1 0.000000371 -0.000002340 0.000000977 35 1 -0.000000368 0.000001967 -0.000002440 36 1 -0.000000330 0.000001569 -0.000002803 37 1 -0.000000159 0.000000626 -0.000004032 38 1 -0.000000177 0.000001636 0.000001729 39 1 -0.000000480 0.000003053 0.000000680 40 1 0.000000206 -0.000001096 -0.000000245 41 1 -0.000000592 0.000003793 0.000000791 42 1 0.000000430 -0.000002617 0.000003361 43 1 0.000000599 -0.000003927 -0.000002052 44 1 -0.000000143 0.000001460 0.000005919 45 1 0.000000409 -0.000002741 -0.000002268 46 1 -0.000000242 0.000001508 -0.000000367 47 1 0.000000257 -0.000001603 -0.000001811 48 1 -0.000000412 0.000002682 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000038 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 110 132 DE= 2.59D-11 DEPred=-1.03D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00292 0.00320 0.00413 0.00456 0.00596 Eigenvalues --- 0.00675 0.01013 0.01192 0.01498 0.01569 Eigenvalues --- 0.01830 0.01951 0.01989 0.02080 0.02104 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02227 0.02250 0.02253 0.02278 Eigenvalues --- 0.02279 0.02280 0.02290 0.02361 0.02495 Eigenvalues --- 0.02555 0.02748 0.03169 0.04139 0.04182 Eigenvalues --- 0.04981 0.05200 0.05436 0.05613 0.05630 Eigenvalues --- 0.05717 0.06015 0.06669 0.06880 0.07094 Eigenvalues --- 0.07754 0.08565 0.08762 0.09342 0.12302 Eigenvalues --- 0.14638 0.15043 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16127 0.16176 0.16425 0.16938 Eigenvalues --- 0.17793 0.19472 0.21945 0.22095 0.22511 Eigenvalues --- 0.22802 0.23116 0.23273 0.24013 0.24264 Eigenvalues --- 0.24601 0.24861 0.24974 0.25127 0.25222 Eigenvalues --- 0.25710 0.25949 0.26544 0.26805 0.27618 Eigenvalues --- 0.28854 0.29586 0.29991 0.31481 0.32273 Eigenvalues --- 0.32791 0.33799 0.33923 0.34522 0.34536 Eigenvalues --- 0.34613 0.34695 0.34772 0.35138 0.35471 Eigenvalues --- 0.35491 0.35529 0.35628 0.35674 0.35719 Eigenvalues --- 0.35788 0.35970 0.36095 0.36402 0.36480 Eigenvalues --- 0.37442 0.40752 0.42048 0.42614 0.42998 Eigenvalues --- 0.43514 0.44252 0.45696 0.46019 0.46712 Eigenvalues --- 0.46978 0.47520 0.47636 0.47924 0.48090 Eigenvalues --- 0.49008 0.49403 0.50139 0.52042 0.52560 Eigenvalues --- 0.52860 0.53720 0.55173 0.57191 0.61992 Eigenvalues --- 0.64834 0.66100 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.46806171D-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= 2.92079719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 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2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 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-3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.320328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705514 2.595687 2 9 0 -3.549864 -0.990152 1.769161 3 9 0 -6.992502 -0.954783 -1.395907 4 8 0 -0.814895 0.233618 -1.268201 5 7 0 -2.115231 2.018406 0.699912 6 7 0 1.554684 -1.054359 0.250361 7 7 0 -1.846387 2.725122 -0.422534 8 7 0 -3.654828 3.571689 0.625271 9 7 0 8.629494 0.996572 -1.668693 10 6 0 -1.513366 -0.223571 -0.136419 11 6 0 -0.879278 -1.582869 0.286743 12 6 0 -1.363360 0.816526 1.001562 13 6 0 -2.998600 -0.432828 -0.467604 14 6 0 -0.818247 -2.562399 -0.889784 15 6 0 0.488381 -1.411230 0.896976 16 6 0 -3.943182 -0.800843 0.488939 17 6 0 -3.470801 -0.251706 -1.767522 18 6 0 2.657454 -0.985961 1.075778 19 6 0 -5.286568 -0.982334 0.210830 20 6 0 -4.810217 -0.423483 -2.099746 21 6 0 -3.199292 2.529222 1.301095 22 6 0 2.415494 -1.303172 2.383780 23 6 0 -5.696055 -0.785862 -1.098651 24 6 0 3.952197 -0.574304 0.499653 25 6 0 -2.796623 3.644124 -0.421148 26 6 0 5.150545 -0.725477 1.208354 27 6 0 3.987702 -0.017295 -0.784475 28 6 0 6.355415 -0.321133 0.656542 29 6 0 5.187307 0.388539 -1.347608 30 6 0 6.376838 0.239159 -0.626066 31 6 0 7.622647 0.657805 -1.202989 32 1 0 -1.531808 -1.999885 1.058737 33 1 0 -0.308658 1.079696 1.102049 34 1 0 -1.729323 0.428583 1.951061 35 1 0 -0.158115 -2.178117 -1.668084 36 1 0 -1.813808 -2.713988 -1.313574 37 1 0 -0.436516 -3.528269 -0.550797 38 1 0 -1.009721 1.181089 -1.368023 39 1 0 -2.757251 0.025065 -2.533754 40 1 0 -5.983812 -1.264704 0.989145 41 1 0 -5.164370 -0.280466 -3.113275 42 1 0 -3.607952 2.119667 2.213446 43 1 0 3.100202 -1.310065 3.218785 44 1 0 -2.865148 4.390462 -1.199284 45 1 0 5.151553 -1.173545 2.195766 46 1 0 3.060973 0.095155 -1.334467 47 1 0 7.278857 -0.442897 1.211015 48 1 0 5.206627 0.821528 -2.341268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601448 4.266524 6.292172 0.000000 5 N 5.072896 3.500412 6.084412 2.958007 0.000000 6 N 2.560173 5.326095 8.704855 3.095129 4.807521 7 N 5.961433 4.637739 6.400910 2.826078 1.353370 8 N 7.157583 4.704242 5.976133 4.774219 2.188291 9 N 9.348761 12.810257 15.745760 9.483617 11.050048 10 C 3.851405 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371602 2.391991 3.829814 12 C 3.662628 2.938383 6.369665 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921326 4.123552 6.400157 2.821510 5.019270 15 C 1.745436 4.152763 7.837682 3.015301 4.310456 16 C 5.233181 1.352592 3.588132 3.734143 3.366612 17 C 6.249746 3.613817 3.610372 2.745669 3.616519 18 C 2.534641 6.245927 9.961518 4.363349 5.652081 19 C 6.540923 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589537 21 C 5.940784 3.567630 5.813824 4.190039 1.340725 22 C 1.715843 6.005101 10.144840 5.112152 5.864790 23 C 7.495833 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620072 11.114151 5.148127 6.601207 25 C 7.097650 5.180863 6.301229 4.034389 2.089026 26 C 4.706722 8.722481 12.421285 6.529905 7.783245 27 C 4.968617 8.017631 11.037101 4.833414 6.602520 28 C 6.080643 9.989998 13.519650 7.444846 8.787899 29 C 6.287033 9.378336 12.253758 6.004726 7.757310 30 C 6.760106 10.285316 13.444605 7.220346 8.777196 31 C 8.191298 11.677947 14.705109 8.448451 10.014916 32 H 2.775943 2.365759 6.077557 3.304109 4.076248 33 H 3.336545 3.903169 7.419748 2.567140 2.075234 34 H 3.342402 2.315225 6.388814 3.352288 2.059572 35 H 4.387240 4.972914 6.948343 2.531350 5.200818 36 H 4.788424 3.935576 5.469959 3.112598 5.151751 37 H 3.828426 4.638661 7.093518 3.848328 5.928572 38 H 5.213343 4.583507 6.352668 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327631 3.852557 40 H 6.947506 2.570584 2.608060 5.835946 5.082163 41 H 8.350633 5.191191 2.597329 4.752527 5.396523 42 H 5.819442 3.141932 5.825362 4.845638 2.128205 43 H 2.452851 6.813746 11.103345 6.151747 6.680134 44 H 8.044359 6.183163 6.756134 4.635476 3.129852 45 H 4.440703 8.713799 12.665940 7.041142 8.076651 46 H 4.896772 7.383331 10.108338 3.878907 5.884784 47 H 6.781881 10.856897 14.516533 8.491938 9.724615 48 H 7.107955 9.841441 12.363969 6.144579 8.018161 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611966 10.690411 12.759235 0.000000 10 C 3.201990 2.981201 4.423803 10.330258 0.000000 11 C 2.490947 4.471819 5.864107 10.044600 1.558469 12 C 3.546758 2.429836 3.603241 10.345038 1.548969 13 C 4.651255 3.361885 4.202519 11.777027 1.536031 14 C 3.033961 5.406780 6.925937 10.125848 2.553598 15 C 1.297101 4.929671 6.486099 8.868928 2.546650 16 C 5.508877 4.202351 4.384149 12.882479 2.574552 17 C 5.474633 3.648180 4.514163 12.164914 2.548105 18 C 1.379164 6.025086 7.798720 6.864970 4.409807 19 C 6.841746 5.097179 4.855251 14.181166 3.864371 20 C 6.814174 4.638000 4.972126 13.521398 3.842375 21 C 6.045361 2.199915 1.323248 12.291820 3.533648 22 C 2.313953 6.501244 7.981568 7.766928 4.790916 23 C 7.380050 5.253959 5.111434 14.447262 4.328620 24 C 2.457777 6.734999 8.664402 5.389479 5.513618 25 C 6.438986 1.321936 1.355270 11.795001 4.084959 26 C 3.735790 7.970162 9.815305 4.831764 6.816746 27 C 2.840063 6.456659 8.560167 4.832805 5.542948 28 C 4.873358 8.815533 10.740577 3.509202 7.909236 29 C 4.222725 7.469152 9.602502 3.510193 6.836715 30 C 5.068972 8.593187 10.644525 2.595228 7.918913 31 C 6.470232 9.723452 11.790450 1.159907 9.240191 32 H 3.327751 4.961735 5.978088 10.939364 2.141034 33 H 2.958312 2.719631 4.199309 9.358124 2.164170 34 H 3.984496 3.304807 3.917193 10.987736 2.197616 35 H 2.806589 5.333236 7.109623 9.343485 2.828949 36 H 4.067801 5.511708 6.830681 11.088594 2.770945 37 H 3.275204 6.411637 7.883531 10.193940 3.500334 38 H 3.767303 1.994492 4.084701 9.645668 1.934833 39 H 5.244925 3.546439 4.833594 11.460808 2.712247 40 H 7.577530 5.918600 5.380265 15.024186 4.726070 41 H 7.553718 5.223281 5.576248 13.927970 4.711130 42 H 6.370319 3.227705 2.152409 12.887492 3.924274 43 H 3.356420 7.349196 8.728589 7.731823 5.807140 44 H 7.161178 2.101088 2.150113 11.994400 4.924053 45 H 4.090999 8.427708 10.126009 5.633784 7.124794 46 H 2.470216 5.641856 7.812097 5.650901 4.739355 47 H 5.836342 9.796678 11.662138 3.491277 8.897576 48 H 4.855119 7.553160 9.741105 3.492709 7.149259 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843068 4.491972 17 C 3.564827 3.640090 1.394835 3.625709 4.911127 18 C 3.672513 4.406973 5.888882 4.292911 2.217589 19 C 4.448664 4.387792 2.448884 4.865578 5.831363 20 C 4.742551 4.799641 2.438428 4.687728 6.166938 21 C 4.829148 2.528576 3.455766 6.032738 5.411969 22 C 3.915522 4.547898 6.180639 4.770634 2.436396 23 C 5.075025 5.074523 2.792690 5.195452 6.528465 24 C 4.940211 5.517378 7.019201 5.351653 3.585573 25 C 5.612377 3.474717 4.082216 6.531042 6.171329 26 C 6.159809 6.697125 8.324844 6.588091 4.722603 27 C 5.223602 5.702547 7.005818 5.439282 4.124994 28 C 7.353197 7.809788 9.421983 7.673058 5.972286 29 C 6.584907 6.972303 8.273942 6.707035 5.509739 30 C 7.536858 7.930522 9.400825 7.725770 6.302171 31 C 8.917548 9.253841 10.702390 9.039718 7.719360 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182336 2.623364 34 H 2.745628 1.089025 2.864094 4.224504 3.068260 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423407 2.714981 3.778766 3.754284 39 H 3.750658 3.881727 2.129998 3.627304 4.936292 40 H 5.162447 5.067568 3.424270 5.647782 6.474507 41 H 5.623024 5.708148 3.422477 5.388869 7.022417 42 H 4.986644 2.864443 3.751609 6.271701 5.565992 43 H 4.950510 5.418658 7.180139 5.814028 3.496090 44 H 6.467816 4.457815 4.880296 7.254506 7.021402 45 H 6.338994 6.915967 8.606230 6.862073 4.846496 46 H 4.579265 5.054912 6.143992 4.723207 3.723810 47 H 8.289088 8.736013 10.413644 8.629527 6.866356 48 H 7.051653 7.371518 8.509393 7.060940 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795513 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507464 4.150143 6.834381 4.228053 4.783228 22 C 6.653985 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898635 7.768208 1.475717 9.252280 9.141090 25 C 4.679806 4.176689 7.309270 5.291818 4.839181 26 C 9.122450 9.132793 2.510165 10.487820 10.500071 27 C 8.070591 7.526659 2.483629 9.377314 8.904959 28 C 10.311125 10.121039 3.780564 11.669259 11.501257 29 C 9.389002 8.691897 3.763270 10.677550 10.058607 30 C 10.432049 9.925718 4.269778 11.757019 11.303142 31 C 11.779587 11.144977 5.705076 13.089568 12.511973 32 H 2.752653 3.847540 4.310249 3.981530 4.817575 33 H 4.137885 4.472832 3.614616 5.461304 5.724952 34 H 2.924116 4.162138 4.691575 4.203937 5.160131 35 H 4.569066 3.833385 4.108216 5.591176 4.990704 36 H 3.382811 3.002420 5.356050 4.169232 3.852654 37 H 4.562522 4.628517 4.322236 5.530359 5.582849 38 H 3.997694 2.875660 4.910849 5.046246 4.189730 39 H 3.350407 1.082991 6.585584 3.865882 2.145746 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408178 4.635766 7.084810 4.055938 5.149435 43 H 7.571039 8.316338 2.212137 8.915892 9.573272 44 H 5.564341 4.715870 8.036228 6.059590 5.269553 45 H 9.261014 9.534277 2.740455 10.626896 10.874322 46 H 7.292860 6.555298 2.672250 8.557475 7.925293 47 H 11.250941 11.156316 4.655166 12.616706 12.534242 48 H 9.713967 8.762351 4.630497 10.948711 10.096809 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793995 8.842633 0.000000 24 C 7.836963 2.538236 9.782029 0.000000 25 C 2.090758 7.714241 5.337648 8.011840 0.000000 26 C 8.962223 3.032468 11.089393 1.400410 9.214454 27 C 7.904887 3.763397 9.719287 1.400180 7.717840 28 C 9.991616 4.412565 12.187477 2.421604 10.032172 29 C 9.051695 4.946523 10.949373 2.421763 8.671810 30 C 10.032976 5.208666 12.125541 2.794253 9.787143 31 C 11.264414 6.620030 13.397123 4.229573 10.866949 32 H 4.832396 4.221651 4.844495 5.693783 5.970314 33 H 3.239832 3.839518 6.111255 4.610150 3.884120 34 H 2.644986 4.512841 5.148842 5.949121 4.135965 35 H 6.342226 4.879200 5.738590 4.915889 6.512684 36 H 6.020574 5.792048 4.340012 6.411931 6.495224 37 H 6.910545 4.657978 5.956819 5.393529 7.551830 38 H 3.706195 5.655058 5.089517 5.584823 3.186869 39 H 4.601334 7.259727 3.369525 7.387658 4.190733 40 H 4.716433 8.514389 2.161245 9.971987 6.020273 41 H 5.589503 9.419017 2.144021 9.810779 5.315655 42 H 1.080335 6.930133 4.875680 8.206730 3.150129 43 H 7.622421 1.079864 9.812705 2.942944 8.518548 44 H 3.134926 8.552251 5.900719 8.602993 1.080376 45 H 9.178646 2.745574 11.343460 2.162023 9.655655 46 H 7.215386 4.024590 8.804394 2.146265 6.909469 47 H 10.891888 5.076194 13.183342 3.404404 10.994680 48 H 9.318933 5.884799 11.090369 3.404816 8.700915 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390385 33 H 5.750899 4.818825 6.824270 6.056744 6.956201 34 H 7.015416 6.353451 8.221973 7.663067 8.508074 35 H 6.210147 4.757910 7.160889 5.938346 7.045185 36 H 7.669192 6.419471 8.737466 7.657835 8.733867 37 H 6.493497 5.652897 7.607477 6.899542 7.785947 38 H 6.944176 5.172126 7.784649 6.247536 7.483247 39 H 8.780655 6.968225 9.661186 8.040836 9.333632 40 H 11.149561 10.204549 12.379719 11.532021 12.556121 41 H 11.192497 9.447380 12.120999 10.522469 11.817602 42 H 9.263710 8.440859 10.375458 9.645439 10.549653 43 H 2.930441 4.299419 4.259048 5.300303 5.283873 44 H 9.809225 8.158550 10.519601 8.993298 10.147719 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270236 3.313879 0.000000 34 H 9.872180 2.594747 1.778499 0.000000 35 H 8.294518 3.058488 4.278977 4.728825 0.000000 36 H 10.021373 2.493457 4.742653 4.532189 1.775994 37 H 9.104872 2.475120 4.897100 4.856678 1.774472 38 H 8.649789 4.034890 2.569636 3.478565 3.478438 39 H 10.483968 4.302107 4.508539 4.618769 3.515523 40 H 13.915359 4.512834 6.141362 4.679014 6.467916 41 H 12.962923 5.792892 6.572438 6.160341 5.545471 42 H 11.829431 4.755464 3.633467 2.541231 6.740816 43 H 6.623980 5.157245 4.670317 5.287187 5.937309 44 H 11.132233 6.907459 4.774196 5.187606 7.119974 45 H 4.583850 6.829567 6.007264 7.069170 6.643122 46 H 4.598123 5.586614 4.273213 5.818317 3.954945 47 H 2.675286 8.948475 7.739544 9.080444 8.161418 48 H 2.675750 8.057724 6.507031 8.166144 6.183163 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813988 0.000000 39 H 3.143458 4.684454 2.397745 0.000000 40 H 4.979143 6.186084 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737421 2.494678 4.297680 42 H 6.246843 7.042601 4.523125 5.258038 4.312492 43 H 6.830870 5.624816 6.643503 8.317694 9.353751 44 H 7.182728 8.308134 3.710951 4.566086 6.818810 45 H 7.950138 6.656940 7.497079 9.292696 11.200920 46 H 5.626297 5.096643 4.213185 5.940954 9.436976 47 H 9.706078 8.494143 8.831155 10.722208 13.289957 48 H 7.927329 7.346536 6.302339 8.005920 11.860436 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462228 7.600862 0.000000 44 H 5.546832 4.165933 9.359528 0.000000 45 H 11.636227 9.358125 2.296356 10.332088 0.000000 46 H 8.423866 7.820544 4.765322 7.320304 4.294493 47 H 13.174209 11.229168 4.716384 11.492247 2.455402 48 H 10.457914 10.006368 6.316242 8.899156 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689844976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268564308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2390 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003145 -0.000002094 2 9 0.000000314 -0.000002076 -0.000000383 3 9 -0.000000272 0.000001767 0.000000315 4 8 -0.000000226 0.000001476 0.000000549 5 7 0.000000163 -0.000000876 0.000002975 6 7 0.000000116 -0.000000319 -0.000001509 7 7 -0.000000019 0.000000460 0.000003620 8 7 0.000000251 -0.000000758 0.000005112 9 7 -0.000000253 0.000001841 -0.000000379 10 6 -0.000000042 0.000000130 0.000000090 11 6 0.000000019 -0.000000388 -0.000001628 12 6 0.000000231 -0.000001221 0.000001362 13 6 -0.000000114 0.000000600 0.000000108 14 6 -0.000000220 0.000001033 -0.000002812 15 6 0.000000040 -0.000001125 -0.000001591 16 6 0.000000079 -0.000000531 -0.000000115 17 6 -0.000000302 0.000002138 0.000000541 18 6 0.000000200 -0.000001373 -0.000001520 19 6 0.000000087 -0.000000173 0.000000028 20 6 -0.000000368 0.000002574 0.000000519 21 6 0.000000255 -0.000001374 0.000003712 22 6 0.000000443 -0.000002933 -0.000001946 23 6 -0.000000276 0.000001407 0.000000195 24 6 0.000000064 -0.000000691 -0.000001328 25 6 -0.000000078 0.000000574 0.000005107 26 6 0.000000255 -0.000001584 -0.000001743 27 6 -0.000000103 0.000000862 -0.000000719 28 6 0.000000150 -0.000000884 -0.000001563 29 6 -0.000000175 0.000001477 -0.000000383 30 6 -0.000000128 0.000000609 -0.000000842 31 6 -0.000000357 0.000001195 -0.000000499 32 1 0.000000186 -0.000001257 -0.000001995 33 1 0.000000266 -0.000001341 0.000001467 34 1 0.000000381 -0.000002329 0.000000970 35 1 -0.000000346 0.000001973 -0.000002479 36 1 -0.000000282 0.000001580 -0.000002784 37 1 -0.000000168 0.000000644 -0.000004026 38 1 -0.000000261 0.000001629 0.000001709 39 1 -0.000000473 0.000003037 0.000000673 40 1 0.000000155 -0.000001092 -0.000000250 41 1 -0.000000600 0.000003775 0.000000758 42 1 0.000000509 -0.000002597 0.000003314 43 1 0.000000597 -0.000003948 -0.000002064 44 1 -0.000000134 0.000001444 0.000005902 45 1 0.000000406 -0.000002776 -0.000002287 46 1 -0.000000253 0.000001516 -0.000000368 47 1 0.000000222 -0.000001630 -0.000001826 48 1 -0.000000436 0.000002681 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000035 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 110 133 DE= -2.14D-11 DEPred=-3.32D-12 R= 6.44D+00 Trust test= 6.44D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00292 0.00321 0.00437 0.00481 0.00603 Eigenvalues --- 0.00695 0.01012 0.01193 0.01500 0.01571 Eigenvalues --- 0.01828 0.01951 0.01987 0.02081 0.02104 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02208 Eigenvalues --- 0.02213 0.02227 0.02251 0.02253 0.02279 Eigenvalues --- 0.02280 0.02281 0.02290 0.02361 0.02495 Eigenvalues --- 0.02555 0.02751 0.03170 0.04137 0.04179 Eigenvalues --- 0.04984 0.05202 0.05434 0.05613 0.05630 Eigenvalues --- 0.05716 0.06016 0.06669 0.06906 0.07094 Eigenvalues --- 0.07755 0.08547 0.08762 0.09342 0.12305 Eigenvalues --- 0.14639 0.15032 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16035 0.16127 0.16176 0.16424 0.16940 Eigenvalues --- 0.17802 0.19472 0.21945 0.22091 0.22501 Eigenvalues --- 0.22801 0.23118 0.23269 0.24014 0.24259 Eigenvalues --- 0.24601 0.24864 0.24975 0.25126 0.25220 Eigenvalues --- 0.25697 0.25949 0.26542 0.26803 0.27618 Eigenvalues --- 0.28854 0.29576 0.29991 0.31482 0.32268 Eigenvalues --- 0.32796 0.33799 0.33922 0.34522 0.34536 Eigenvalues --- 0.34612 0.34695 0.34770 0.35138 0.35470 Eigenvalues --- 0.35491 0.35529 0.35627 0.35673 0.35717 Eigenvalues --- 0.35786 0.35965 0.36094 0.36402 0.36475 Eigenvalues --- 0.37362 0.40753 0.42035 0.42617 0.42997 Eigenvalues --- 0.43507 0.44245 0.45679 0.46018 0.46712 Eigenvalues --- 0.46979 0.47500 0.47641 0.47924 0.48082 Eigenvalues --- 0.49001 0.49402 0.50145 0.52049 0.52532 Eigenvalues --- 0.52720 0.53694 0.55163 0.57101 0.61957 Eigenvalues --- 0.64804 0.66008 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.75121353D-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= 2.91989044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 -0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00000 0.00000 -1.02875 D11 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0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000021 0.000004 NO Predicted change in Energy=-8.684338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705538 2.595684 2 9 0 -3.549867 -0.990124 1.769168 3 9 0 -6.992505 -0.954773 -1.395899 4 8 0 -0.814895 0.233599 -1.268210 5 7 0 -2.115214 2.018404 0.699901 6 7 0 1.554679 -1.054367 0.250361 7 7 0 -1.846375 2.725112 -0.422552 8 7 0 -3.654795 3.571703 0.625270 9 7 0 8.629475 0.996619 -1.668680 10 6 0 -1.513364 -0.223581 -0.136424 11 6 0 -0.879282 -1.582880 0.286743 12 6 0 -1.363348 0.816520 1.001552 13 6 0 -2.998600 -0.432831 -0.467605 14 6 0 -0.818254 -2.562413 -0.889781 15 6 0 0.488377 -1.411243 0.896976 16 6 0 -3.943184 -0.800827 0.488944 17 6 0 -3.470801 -0.251724 -1.767524 18 6 0 2.657450 -0.985972 1.075778 19 6 0 -5.286572 -0.982314 0.210838 20 6 0 -4.810217 -0.423497 -2.099746 21 6 0 -3.199262 2.529236 1.301094 22 6 0 2.415491 -1.303192 2.383778 23 6 0 -5.696058 -0.785856 -1.098645 24 6 0 3.952190 -0.574305 0.499655 25 6 0 -2.796601 3.644124 -0.421159 26 6 0 5.150541 -0.725492 1.208348 27 6 0 3.987689 -0.017272 -0.784463 28 6 0 6.355408 -0.321136 0.656538 29 6 0 5.187291 0.388574 -1.347593 30 6 0 6.376825 0.239181 -0.626058 31 6 0 7.622631 0.657841 -1.202978 32 1 0 -1.531814 -1.999890 1.058738 33 1 0 -0.308644 1.079685 1.102034 34 1 0 -1.729310 0.428584 1.951054 35 1 0 -0.158119 -2.178137 -1.668081 36 1 0 -1.813815 -2.714000 -1.313572 37 1 0 -0.436528 -3.528285 -0.550790 38 1 0 -1.009721 1.181069 -1.368040 39 1 0 -2.757248 0.025032 -2.533760 40 1 0 -5.983817 -1.264668 0.989156 41 1 0 -5.164370 -0.280492 -3.113277 42 1 0 -3.607915 2.119689 2.213452 43 1 0 3.100201 -1.310089 3.218782 44 1 0 -2.865127 4.390459 -1.199299 45 1 0 5.151554 -1.173580 2.195750 46 1 0 3.060958 0.095188 -1.334449 47 1 0 7.278853 -0.442911 1.211005 48 1 0 5.206607 0.821582 -2.341245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601455 4.266525 6.292170 0.000000 5 N 5.072905 3.500400 6.084417 2.958009 0.000000 6 N 2.560173 5.326095 8.704852 3.095124 4.807507 7 N 5.961445 4.637725 6.400907 2.826079 1.353369 8 N 7.157589 4.704230 5.976154 4.774226 2.188291 9 N 9.348760 12.810243 15.745750 9.483602 11.050003 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111425 6.371601 2.391991 3.829814 12 C 3.662636 2.938377 6.369668 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921321 4.123567 6.400159 2.821508 5.019271 15 C 1.745436 4.152767 7.837681 3.015303 4.310453 16 C 5.233185 1.352592 3.588132 3.734143 3.366607 17 C 6.249746 3.613817 3.610372 2.745668 3.616529 18 C 2.534641 6.245925 9.961515 4.363348 5.652068 19 C 6.540925 2.333366 2.343623 4.864352 4.393290 20 C 7.397918 4.108290 2.353728 4.133501 4.589547 21 C 5.940789 3.567619 5.813844 4.190045 1.340725 22 C 1.715843 6.005102 10.144839 5.112156 5.864787 23 C 7.495833 3.587787 1.340772 4.989368 4.890919 24 C 3.982048 7.620067 11.114146 5.148121 6.601184 25 C 7.097660 5.180849 6.301237 4.034394 2.089026 26 C 4.706723 8.722479 12.421282 6.529901 7.783230 27 C 4.968615 8.017619 11.037093 4.833400 6.602479 28 C 6.080644 9.989993 13.519644 7.444839 8.787876 29 C 6.287032 9.378322 12.253748 6.004711 7.757264 30 C 6.760105 10.285305 13.444597 7.220334 8.777159 31 C 8.191297 11.677934 14.705100 8.448437 10.014874 32 H 2.775943 2.365772 6.077554 3.304108 4.076249 33 H 3.336556 3.903166 7.419750 2.567140 2.075235 34 H 3.342407 2.315220 6.388818 3.352288 2.059571 35 H 4.387235 4.972928 6.948348 2.531348 5.200819 36 H 4.788421 3.935595 5.469962 3.112594 5.151753 37 H 3.828418 4.638679 7.093519 3.848327 5.928572 38 H 5.213355 4.583502 6.352662 0.972432 2.489904 39 H 6.456328 4.491545 4.493568 2.327629 3.852571 40 H 6.947509 2.570584 2.608060 5.835946 5.082157 41 H 8.350631 5.191191 2.597330 4.752526 5.396536 42 H 5.819442 3.141925 5.825390 4.845644 2.128205 43 H 2.452851 6.813748 11.103344 6.151751 6.680133 44 H 8.044370 6.183149 6.756138 4.635481 3.129852 45 H 4.440705 8.713802 12.665938 7.041142 8.076648 46 H 4.896770 7.383315 10.108329 3.878889 5.884733 47 H 6.781883 10.856894 14.516529 8.491932 9.724597 48 H 7.107954 9.841423 12.363958 6.144559 8.018105 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611965 10.690368 12.759175 0.000000 10 C 3.201984 2.981200 4.423809 10.330242 0.000000 11 C 2.490947 4.471818 5.864111 10.044599 1.558469 12 C 3.546743 2.429837 3.603241 10.345003 1.548969 13 C 4.651251 3.361882 4.202530 11.777013 1.536031 14 C 3.033965 5.406779 6.925946 10.125858 2.553598 15 C 1.297101 4.929670 6.486097 8.868927 2.546650 16 C 5.508875 4.202342 4.384150 12.882465 2.574553 17 C 5.474628 3.648186 4.514190 12.164901 2.548105 18 C 1.379164 6.025078 7.798704 6.864970 4.409803 19 C 6.841744 5.097170 4.855257 14.181154 3.864371 20 C 6.814170 4.638004 4.972156 13.521387 3.842374 21 C 6.045345 2.199915 1.323248 12.291765 3.533654 22 C 2.313953 6.501248 7.981562 7.766926 4.790917 23 C 7.380048 5.253956 5.111454 14.447251 4.328620 24 C 2.457777 6.734981 8.664374 5.389478 5.513609 25 C 6.438975 1.321936 1.355270 11.794948 4.084962 26 C 3.735789 7.970152 9.815284 4.831764 6.816741 27 C 2.840064 6.456620 8.560119 4.832805 5.542933 28 C 4.873357 8.815515 10.740546 3.509202 7.909228 29 C 4.222725 7.469107 9.602446 3.510192 6.836698 30 C 5.068971 8.593153 10.644478 2.595227 7.918900 31 C 6.470232 9.723413 11.790396 1.159907 9.240176 32 H 3.327751 4.961735 5.978093 10.939364 2.141034 33 H 2.958293 2.719633 4.199307 9.358084 2.164170 34 H 3.984480 3.304807 3.917192 10.987701 2.197616 35 H 2.806592 5.333236 7.109632 9.343495 2.828949 36 H 4.067803 5.511707 6.830694 11.088603 2.770945 37 H 3.275213 6.411636 7.883539 10.193962 3.500335 38 H 3.767299 1.994494 4.084707 9.645647 1.934832 39 H 5.244917 3.546452 4.833626 11.460795 2.712246 40 H 7.577530 5.918588 5.380264 15.024174 4.726070 41 H 7.553712 5.223289 5.576285 13.927959 4.711129 42 H 6.370301 3.227705 2.152409 12.887434 3.924280 43 H 3.356420 7.349202 8.728583 7.731822 5.807141 44 H 7.161168 2.101088 2.150113 11.994347 4.924056 45 H 4.090997 8.427711 10.126001 5.633784 7.124792 46 H 2.470218 5.641805 7.812041 5.650901 4.739335 47 H 5.836341 9.796665 11.662112 3.491277 8.897570 48 H 4.855119 7.553103 9.741038 3.492708 7.149239 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843078 4.491974 17 C 3.564823 3.640095 1.394835 3.625703 4.911124 18 C 3.672512 4.406960 5.888878 4.292914 2.217589 19 C 4.448667 4.387792 2.448883 4.865587 5.831363 20 C 4.742547 4.799646 2.438428 4.687723 6.166935 21 C 4.829152 2.528576 3.455777 6.032746 5.411965 22 C 3.915522 4.547896 6.180639 4.770633 2.436396 23 C 5.075024 5.074526 2.792690 5.195454 6.528464 24 C 4.940211 5.517358 7.019194 5.351658 3.585572 25 C 5.612380 3.474718 4.082220 6.531047 6.171329 26 C 6.159808 6.697112 8.324840 6.588091 4.722603 27 C 5.223602 5.702513 7.005806 5.439295 4.124994 28 C 7.353196 7.809769 9.421976 7.673061 5.972286 29 C 6.584907 6.972266 8.273928 6.707048 5.509739 30 C 7.536857 7.930493 9.400814 7.725778 6.302171 31 C 8.917547 9.253808 10.702378 9.039728 7.719359 32 H 1.093467 2.822024 2.633791 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745627 1.089025 2.864095 4.224504 3.068254 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092574 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423410 2.714976 3.778764 3.754288 39 H 3.750650 3.881733 2.129997 3.627291 4.936286 40 H 5.162452 5.067567 3.424270 5.647794 6.474509 41 H 5.623018 5.708154 3.422477 5.388861 7.022412 42 H 4.986648 2.864443 3.751624 6.271710 5.565986 43 H 4.950511 5.418657 7.180139 5.814026 3.496090 44 H 6.467818 4.457816 4.880298 7.254510 7.021403 45 H 6.338992 6.915964 8.606229 6.862068 4.846495 46 H 4.579265 5.054869 6.143978 4.723226 3.723810 47 H 8.289087 8.735998 10.413638 8.629527 6.866356 48 H 7.051653 7.371474 8.509377 7.060958 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795509 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507467 4.150167 6.834363 4.228061 4.783254 22 C 6.653985 7.279240 1.367493 8.009145 8.549077 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898630 7.768202 1.475717 9.252275 9.141084 25 C 4.679801 4.176706 7.309259 5.291815 4.839199 26 C 9.122447 9.132787 2.510165 10.487817 10.500066 27 C 8.070580 7.526649 2.483628 9.377304 8.904950 28 C 10.311119 10.121031 3.780564 11.669254 11.501251 29 C 9.388989 8.691886 3.763270 10.677539 10.058597 30 C 10.432039 9.925708 4.269778 11.757009 11.303133 31 C 11.779575 11.144966 5.705075 13.089557 12.511963 32 H 2.752657 3.847533 4.310250 3.981532 4.817568 33 H 4.137884 4.472835 3.614601 5.461303 5.724955 34 H 2.924116 4.162143 4.691560 4.203938 5.160137 35 H 4.569076 3.833382 4.108217 5.591186 4.990703 36 H 3.382825 3.002412 5.356051 4.169244 3.852648 37 H 4.562532 4.628510 4.322242 5.530367 5.582843 38 H 3.997688 2.875656 4.910850 5.046240 4.189726 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408188 4.635792 7.084789 4.055955 5.149466 43 H 7.571039 8.316337 2.212137 8.915891 9.573270 44 H 5.564335 4.715886 8.036220 6.059584 5.269568 45 H 9.261014 9.534273 2.740455 10.626896 10.874318 46 H 7.292846 6.555286 2.672249 8.557463 7.925283 47 H 11.250937 11.156310 4.655166 12.616702 12.534236 48 H 9.713951 8.762337 4.630496 10.948697 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883688 0.000000 23 C 4.794014 8.842632 0.000000 24 C 7.836934 2.538236 9.782024 0.000000 25 C 2.090758 7.714241 5.337655 8.011817 0.000000 26 C 8.962202 3.032469 11.089389 1.400410 9.214439 27 C 7.904841 3.763395 9.719279 1.400180 7.717797 28 C 9.991586 4.412566 12.187471 2.421603 10.032147 29 C 9.051643 4.946522 10.949362 2.421763 8.671759 30 C 10.032931 5.208666 12.125533 2.794252 9.787102 31 C 11.264363 6.620029 13.397113 4.229572 10.866901 32 H 4.832401 4.221651 4.844492 5.693783 5.970316 33 H 3.239829 3.839516 6.111257 4.610125 3.884121 34 H 2.644985 4.512834 5.148847 5.949100 4.135965 35 H 6.342232 4.879197 5.738595 4.915892 6.512690 36 H 6.020586 5.792047 4.340016 6.411934 6.495229 37 H 6.910552 4.657976 5.956820 5.393540 7.551834 38 H 3.706200 5.655066 5.089511 5.584817 3.186873 39 H 4.601361 7.259725 3.369525 7.387650 4.190759 40 H 4.716435 8.514389 2.161245 9.971983 6.020264 41 H 5.589534 9.419014 2.144021 9.810773 5.315679 42 H 1.080335 6.930119 4.875707 8.206698 3.150129 43 H 7.622412 1.079864 9.812704 2.942944 8.518548 44 H 3.134926 8.552253 5.900723 8.602972 1.080376 45 H 9.178637 2.745577 11.343458 2.162023 9.655654 46 H 7.215332 4.024588 8.804383 2.146265 6.909417 47 H 10.891862 5.076196 13.183338 3.404404 10.994661 48 H 9.318870 5.884797 11.090357 3.404816 8.700851 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073924 7.526059 8.390385 33 H 5.750884 4.818782 6.824247 6.056699 6.956166 34 H 7.015401 6.353417 8.221953 7.663030 8.508043 35 H 6.210144 4.757924 7.160890 5.938361 7.045192 36 H 7.669191 6.419482 8.737468 7.657846 8.733873 37 H 6.493501 5.652920 7.607486 6.899567 7.785965 38 H 6.944175 5.172107 7.784642 6.247513 7.483231 39 H 8.780649 6.968214 9.661177 8.040825 9.333621 40 H 11.149559 10.204540 12.379715 11.532010 12.556112 41 H 11.192491 9.447372 12.120992 10.522461 11.817593 42 H 9.263684 8.440811 10.375424 9.645385 10.549605 43 H 2.930443 4.299416 4.259049 5.300300 5.283872 44 H 9.809212 8.158509 10.519578 8.993248 10.147679 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270197 3.313881 0.000000 34 H 9.872147 2.594749 1.778499 0.000000 35 H 8.294526 3.058488 4.278972 4.728824 0.000000 36 H 10.021380 2.493458 4.742651 4.532192 1.775994 37 H 9.104891 2.475120 4.897098 4.856677 1.774472 38 H 8.649770 4.034890 2.569640 3.478567 3.478436 39 H 10.483956 4.302097 4.508543 4.618774 3.515513 40 H 13.915348 4.512839 6.141361 4.679015 6.467928 41 H 12.962913 5.792884 6.572443 6.160347 5.545467 42 H 11.829378 4.755470 3.633463 2.541229 6.740824 43 H 6.623979 5.157246 4.670317 5.287182 5.937305 44 H 11.132184 6.907460 4.774197 5.187606 7.119979 45 H 4.583850 6.829568 6.007260 7.069165 6.643113 46 H 4.598122 5.586613 4.273160 5.818277 3.954968 47 H 2.675286 8.948476 7.739527 9.080428 8.161415 48 H 2.675749 8.057724 6.506979 8.166102 6.183183 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143441 4.684440 2.397745 0.000000 40 H 4.979160 6.186097 6.023258 4.948233 0.000000 41 H 4.515209 6.282276 4.737418 2.494678 4.297680 42 H 6.246858 7.042608 4.523130 5.258065 4.312503 43 H 6.830868 5.624813 6.643513 8.317692 9.353751 44 H 7.182732 8.308138 3.710955 4.566111 6.818799 45 H 7.950132 6.656934 7.497085 9.292690 11.200921 46 H 5.626312 5.096674 4.213157 5.940942 9.436964 47 H 9.706078 8.494148 8.831151 10.722200 13.289955 48 H 7.927344 7.346567 6.302308 8.005907 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046276 0.000000 43 H 10.462226 7.600848 0.000000 44 H 5.546856 4.165933 9.359531 0.000000 45 H 11.636222 9.358110 2.296362 10.332089 0.000000 46 H 8.423858 7.820491 4.765318 7.320253 4.294493 47 H 13.174202 11.229138 4.716386 11.492230 2.455402 48 H 10.457905 10.006305 6.316239 8.899090 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694491870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273211327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003131 -0.000002083 2 9 0.000000352 -0.000002115 -0.000000454 3 9 -0.000000353 0.000001767 0.000000284 4 8 -0.000000304 0.000001603 0.000000508 5 7 0.000000114 -0.000000628 0.000002897 6 7 -0.000000118 -0.000000455 -0.000001310 7 7 0.000000028 0.000000555 0.000003967 8 7 -0.000000027 -0.000000632 0.000005045 9 7 -0.000000443 0.000001673 -0.000000280 10 6 -0.000000025 0.000000178 0.000000276 11 6 0.000000081 -0.000000317 -0.000001617 12 6 0.000000169 -0.000001117 0.000001280 13 6 -0.000000041 0.000000553 0.000000236 14 6 -0.000000207 0.000001065 -0.000002774 15 6 0.000000353 -0.000001096 -0.000001777 16 6 0.000000134 -0.000000573 -0.000000035 17 6 -0.000000374 0.000002208 0.000000401 18 6 0.000000173 -0.000001302 -0.000001723 19 6 -0.000000104 -0.000000226 -0.000000229 20 6 -0.000000508 0.000002585 0.000000540 21 6 0.000000483 -0.000001916 0.000003764 22 6 0.000000475 -0.000002905 -0.000001866 23 6 -0.000000023 0.000001364 0.000000403 24 6 0.000000180 -0.000000726 -0.000001328 25 6 0.000000203 0.000000426 0.000004816 26 6 0.000000106 -0.000001497 -0.000001798 27 6 -0.000000222 0.000000756 -0.000000559 28 6 0.000000041 -0.000001045 -0.000001269 29 6 -0.000000427 0.000001473 -0.000000559 30 6 -0.000000219 0.000000518 -0.000000751 31 6 0.000000321 0.000001525 -0.000000836 32 1 0.000000155 -0.000001298 -0.000001975 33 1 0.000000175 -0.000001345 0.000001432 34 1 0.000000411 -0.000002317 0.000000926 35 1 -0.000000376 0.000001960 -0.000002440 36 1 -0.000000331 0.000001565 -0.000002807 37 1 -0.000000160 0.000000631 -0.000004039 38 1 -0.000000150 0.000001625 0.000001716 39 1 -0.000000487 0.000003111 0.000000673 40 1 0.000000217 -0.000001132 -0.000000265 41 1 -0.000000593 0.000003827 0.000000782 42 1 0.000000392 -0.000002621 0.000003361 43 1 0.000000614 -0.000003942 -0.000002025 44 1 -0.000000167 0.000001509 0.000005898 45 1 0.000000408 -0.000002688 -0.000002263 46 1 -0.000000224 0.000001484 -0.000000378 47 1 0.000000273 -0.000001573 -0.000001805 48 1 -0.000000389 0.000002636 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000110 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 110 134 DE= -1.36D-11 DEPred=-8.68D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00164 0.00303 0.00337 0.00446 0.00579 Eigenvalues --- 0.00657 0.01019 0.01191 0.01495 0.01566 Eigenvalues --- 0.01831 0.01941 0.02020 0.02076 0.02103 Eigenvalues --- 0.02151 0.02169 0.02195 0.02203 0.02210 Eigenvalues --- 0.02213 0.02227 0.02249 0.02256 0.02270 Eigenvalues --- 0.02280 0.02282 0.02289 0.02366 0.02495 Eigenvalues --- 0.02565 0.02740 0.03166 0.04134 0.04262 Eigenvalues --- 0.04978 0.05206 0.05460 0.05614 0.05641 Eigenvalues --- 0.05732 0.06012 0.06673 0.06835 0.07094 Eigenvalues --- 0.07753 0.08682 0.08769 0.09343 0.12301 Eigenvalues --- 0.14638 0.15127 0.15387 0.15841 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16014 0.16015 Eigenvalues --- 0.16034 0.16129 0.16177 0.16426 0.16936 Eigenvalues --- 0.17774 0.19472 0.21948 0.22114 0.22612 Eigenvalues --- 0.22806 0.23111 0.23299 0.24015 0.24301 Eigenvalues --- 0.24601 0.24858 0.24974 0.25137 0.25237 Eigenvalues --- 0.25864 0.25963 0.26559 0.26833 0.27618 Eigenvalues --- 0.28855 0.29633 0.29992 0.31517 0.32302 Eigenvalues --- 0.32790 0.33799 0.33970 0.34523 0.34537 Eigenvalues --- 0.34617 0.34695 0.34783 0.35138 0.35474 Eigenvalues --- 0.35492 0.35529 0.35630 0.35675 0.35726 Eigenvalues --- 0.35796 0.35988 0.36096 0.36401 0.36495 Eigenvalues --- 0.38142 0.40743 0.42134 0.42613 0.43000 Eigenvalues --- 0.43530 0.44291 0.45869 0.46042 0.46711 Eigenvalues --- 0.46975 0.47612 0.47665 0.47919 0.48184 Eigenvalues --- 0.49196 0.49403 0.50160 0.52069 0.52575 Eigenvalues --- 0.53470 0.54450 0.55406 0.58519 0.62546 Eigenvalues --- 0.65281 0.68260 1.29274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.72240863D-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: 0.20648 0.79352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.706956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705521 2.595686 2 9 0 -3.549865 -0.990146 1.769162 3 9 0 -6.992503 -0.954781 -1.395905 4 8 0 -0.814896 0.233614 -1.268203 5 7 0 -2.115228 2.018405 0.699909 6 7 0 1.554683 -1.054360 0.250361 7 7 0 -1.846386 2.725119 -0.422539 8 7 0 -3.654820 3.571693 0.625274 9 7 0 8.629491 0.996582 -1.668690 10 6 0 -1.513366 -0.223574 -0.136421 11 6 0 -0.879279 -1.582872 0.286742 12 6 0 -1.363357 0.816524 1.001560 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818248 -2.562402 -0.889784 15 6 0 0.488380 -1.411233 0.896975 16 6 0 -3.943182 -0.800839 0.488940 17 6 0 -3.470802 -0.251710 -1.767522 18 6 0 2.657453 -0.985963 1.075778 19 6 0 -5.286569 -0.982330 0.210832 20 6 0 -4.810217 -0.423486 -2.099746 21 6 0 -3.199284 2.529227 1.301097 22 6 0 2.415493 -1.303177 2.383779 23 6 0 -5.696056 -0.785861 -1.098649 24 6 0 3.952195 -0.574304 0.499654 25 6 0 -2.796619 3.644124 -0.421150 26 6 0 5.150543 -0.725478 1.208354 27 6 0 3.987699 -0.017292 -0.784473 28 6 0 6.355413 -0.321131 0.656542 29 6 0 5.187304 0.388545 -1.347605 30 6 0 6.376835 0.239164 -0.626064 31 6 0 7.622644 0.657812 -1.202986 32 1 0 -1.531809 -1.999887 1.058736 33 1 0 -0.308655 1.079694 1.102045 34 1 0 -1.729320 0.428583 1.951059 35 1 0 -0.158115 -2.178121 -1.668084 36 1 0 -1.813809 -2.713990 -1.313575 37 1 0 -0.436518 -3.528272 -0.550797 38 1 0 -1.009722 1.181085 -1.368028 39 1 0 -2.757250 0.025057 -2.533756 40 1 0 -5.983813 -1.264696 0.989147 41 1 0 -5.164371 -0.280472 -3.113276 42 1 0 -3.607941 2.119674 2.213451 43 1 0 3.100202 -1.310073 3.218784 44 1 0 -2.865146 4.390461 -1.199287 45 1 0 5.151553 -1.173548 2.195765 46 1 0 3.060971 0.095158 -1.334465 47 1 0 7.278855 -0.442896 1.211016 48 1 0 5.206624 0.821535 -2.341265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601450 4.266524 6.292171 0.000000 5 N 5.072899 3.500409 6.084413 2.958008 0.000000 6 N 2.560173 5.326095 8.704855 3.095128 4.807518 7 N 5.961437 4.637734 6.400907 2.826078 1.353370 8 N 7.157584 4.704239 5.976141 4.774222 2.188291 9 N 9.348761 12.810254 15.745758 9.483615 11.050039 10 C 3.851406 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662630 2.938381 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921324 4.123556 6.400158 2.821509 5.019270 15 C 1.745436 4.152764 7.837682 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366611 17 C 6.249746 3.613817 3.610372 2.745668 3.616521 18 C 2.534641 6.245926 9.961518 4.363350 5.652078 19 C 6.540923 2.333366 2.343623 4.864353 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589540 21 C 5.940785 3.567628 5.813832 4.190042 1.340725 22 C 1.715843 6.005101 10.144840 5.112154 5.864790 23 C 7.495833 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620071 11.114150 5.148127 6.601202 25 C 7.097653 5.180859 6.301231 4.034391 2.089026 26 C 4.706722 8.722480 12.421285 6.529905 7.783241 27 C 4.968617 8.017629 11.037100 4.833412 6.602513 28 C 6.080643 9.989996 13.519649 7.444845 8.787893 29 C 6.287033 9.378334 12.253756 6.004724 7.757302 30 C 6.760106 10.285314 13.444603 7.220344 8.777188 31 C 8.191298 11.677945 14.705108 8.448448 10.014908 32 H 2.775943 2.365762 6.077556 3.304109 4.076249 33 H 3.336548 3.903168 7.419748 2.567140 2.075234 34 H 3.342403 2.315224 6.388815 3.352288 2.059571 35 H 4.387239 4.972918 6.948345 2.531349 5.200819 36 H 4.788423 3.935581 5.469960 3.112596 5.151751 37 H 3.828424 4.638666 7.093518 3.848328 5.928572 38 H 5.213347 4.583506 6.352666 0.972432 2.489902 39 H 6.456329 4.491545 4.493567 2.327630 3.852560 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752526 5.396526 42 H 5.819441 3.141933 5.825374 4.845641 2.128205 43 H 2.452851 6.813747 11.103345 6.151749 6.680135 44 H 8.044363 6.183159 6.756133 4.635478 3.129852 45 H 4.440704 8.713799 12.665940 7.041142 8.076648 46 H 4.896772 7.383328 10.108337 3.878905 5.884776 47 H 6.781881 10.856896 14.516533 8.491937 9.724609 48 H 7.107955 9.841438 12.363968 6.144576 8.018151 6 7 8 9 10 6 N 0.000000 7 N 5.128794 0.000000 8 N 6.977094 2.255001 0.000000 9 N 7.611965 10.690404 12.759222 0.000000 10 C 3.201988 2.981200 4.423805 10.330255 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546754 2.429837 3.603241 10.345031 1.548969 13 C 4.651254 3.361883 4.202523 11.777025 1.536031 14 C 3.033962 5.406779 6.925941 10.125849 2.553598 15 C 1.297101 4.929671 6.486099 8.868928 2.546650 16 C 5.508876 4.202348 4.384151 12.882476 2.574552 17 C 5.474632 3.648180 4.514172 12.164912 2.548105 18 C 1.379164 6.025085 7.798716 6.864970 4.409806 19 C 6.841746 5.097175 4.855254 14.181164 3.864371 20 C 6.814173 4.637999 4.972136 13.521396 3.842374 21 C 6.045357 2.199915 1.323248 12.291808 3.533651 22 C 2.313953 6.501247 7.981566 7.766927 4.790917 23 C 7.380050 5.253956 5.111441 14.447260 4.328620 24 C 2.457777 6.734997 8.664396 5.389479 5.513616 25 C 6.438984 1.321936 1.355270 11.794991 4.084960 26 C 3.735790 7.970160 9.815298 4.831764 6.816745 27 C 2.840063 6.456653 8.560158 4.832805 5.542945 28 C 4.873357 8.815530 10.740569 3.509202 7.909234 29 C 4.222725 7.469145 9.602491 3.510193 6.836712 30 C 5.068972 8.593182 10.644515 2.595228 7.918911 31 C 6.470232 9.723446 11.790438 1.159907 9.240188 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958307 2.719632 4.199308 9.358115 2.164170 34 H 3.984491 3.304807 3.917192 10.987728 2.197616 35 H 2.806590 5.333235 7.109627 9.343487 2.828949 36 H 4.067801 5.511707 6.830686 11.088596 2.770945 37 H 3.275206 6.411636 7.883534 10.193944 3.500334 38 H 3.767303 1.994492 4.084704 9.645665 1.934833 39 H 5.244923 3.546441 4.833604 11.460806 2.712247 40 H 7.577530 5.918596 5.380267 15.024184 4.726070 41 H 7.553717 5.223281 5.576260 13.927968 4.711129 42 H 6.370314 3.227705 2.152409 12.887477 3.924277 43 H 3.356420 7.349200 8.728588 7.731823 5.807141 44 H 7.161176 2.101088 2.150113 11.994391 4.924054 45 H 4.090999 8.427708 10.126004 5.633784 7.124793 46 H 2.470216 5.641849 7.812088 5.650901 4.739352 47 H 5.836342 9.796676 11.662130 3.491277 8.897575 48 H 4.855119 7.553151 9.741094 3.492709 7.149255 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843071 4.491973 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406970 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831363 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455771 6.032741 5.411968 22 C 3.915522 4.547898 6.180639 4.770634 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517374 7.019200 5.351654 3.585573 25 C 5.612378 3.474717 4.082217 6.531044 6.171329 26 C 6.159809 6.697121 8.324843 6.588091 4.722603 27 C 5.223602 5.702541 7.005816 5.439284 4.124994 28 C 7.353197 7.809783 9.421982 7.673059 5.972286 29 C 6.584907 6.972295 8.273940 6.707037 5.509739 30 C 7.536858 7.930516 9.400823 7.725772 6.302171 31 C 8.917548 9.253834 10.702388 9.039720 7.719360 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754285 39 H 3.750656 3.881728 2.129997 3.627301 4.936290 40 H 5.162449 5.067568 3.424270 5.647786 6.474508 41 H 5.623022 5.708150 3.422477 5.388867 7.022416 42 H 4.986647 2.864443 3.751616 6.271705 5.565991 43 H 4.950511 5.418658 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338994 6.915964 8.606230 6.862073 4.846496 46 H 4.579265 5.054904 6.143990 4.723209 3.723810 47 H 8.289088 8.736009 10.413643 8.629528 6.866356 48 H 7.051653 7.371509 8.509391 7.060943 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150152 6.834376 4.228057 4.783237 22 C 6.653985 7.279241 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898634 7.768207 1.475717 9.252280 9.141089 25 C 4.679804 4.176693 7.309268 5.291817 4.839186 26 C 9.122449 9.132792 2.510165 10.487819 10.500070 27 C 8.070589 7.526658 2.483629 9.377312 8.904958 28 C 10.311124 10.121038 3.780564 11.669258 11.501256 29 C 9.388999 8.691896 3.763270 10.677548 10.058605 30 C 10.432047 9.925716 4.269778 11.757017 11.303141 31 C 11.779585 11.144975 5.705076 13.089566 12.511972 32 H 2.752654 3.847538 4.310249 3.981531 4.817573 33 H 4.137885 4.472832 3.614612 5.461304 5.724953 34 H 2.924117 4.162140 4.691571 4.203937 5.160133 35 H 4.569069 3.833385 4.108216 5.591179 4.990704 36 H 3.382815 3.002418 5.356050 4.169236 3.852653 37 H 4.562525 4.628516 4.322238 5.530361 5.582847 38 H 3.997692 2.875658 4.910851 5.046244 4.189728 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408184 4.635776 7.084803 4.055947 5.149447 43 H 7.571039 8.316338 2.212137 8.915892 9.573272 44 H 5.564339 4.715874 8.036227 6.059588 5.269556 45 H 9.261013 9.534276 2.740455 10.626896 10.874321 46 H 7.292858 6.555296 2.672250 8.557473 7.925292 47 H 11.250940 11.156315 4.655166 12.616705 12.534241 48 H 9.713965 8.762349 4.630497 10.948709 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794002 8.842633 0.000000 24 C 7.836955 2.538236 9.782029 0.000000 25 C 2.090758 7.714242 5.337650 8.011836 0.000000 26 C 8.962216 3.032468 11.089393 1.400410 9.214450 27 C 7.904878 3.763397 9.719286 1.400180 7.717833 28 C 9.991607 4.412565 12.187476 2.421604 10.032166 29 C 9.051685 4.946523 10.949371 2.421763 8.671802 30 C 10.032965 5.208666 12.125540 2.794253 9.787135 31 C 11.264402 6.620030 13.397121 4.229573 10.866940 32 H 4.832399 4.221651 4.844494 5.693783 5.970315 33 H 3.239831 3.839518 6.111255 4.610144 3.884120 34 H 2.644985 4.512839 5.148843 5.949116 4.135965 35 H 6.342229 4.879199 5.738592 4.915889 6.512686 36 H 6.020579 5.792048 4.340013 6.411932 6.495226 37 H 6.910548 4.657977 5.956820 5.393532 7.551831 38 H 3.706197 5.655061 5.089515 5.584823 3.186870 39 H 4.601343 7.259727 3.369525 7.387657 4.190740 40 H 4.716435 8.514389 2.161245 9.971986 6.020270 41 H 5.589514 9.419016 2.144021 9.810778 5.315661 42 H 1.080335 6.930128 4.875691 8.206721 3.150129 43 H 7.622418 1.079864 9.812705 2.942944 8.518549 44 H 3.134926 8.552253 5.900719 8.602990 1.080376 45 H 9.178640 2.745574 11.343460 2.162023 9.655653 46 H 7.215377 4.024590 8.804392 2.146265 6.909462 47 H 10.891879 5.076194 13.183342 3.404404 10.994675 48 H 9.318921 5.884799 11.090367 3.404816 8.700905 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390385 33 H 5.750895 4.818816 6.824264 6.056735 6.956193 34 H 7.015411 6.353444 8.221967 7.663059 8.508066 35 H 6.210147 4.757912 7.160890 5.938348 7.045186 36 H 7.669193 6.419473 8.737467 7.657837 8.733868 37 H 6.493499 5.652901 7.607480 6.899546 7.785951 38 H 6.944177 5.172124 7.784648 6.247533 7.483245 39 H 8.780654 6.968223 9.661184 8.040834 9.333630 40 H 11.149560 10.204548 12.379718 11.532019 12.556119 41 H 11.192496 9.447379 12.120998 10.522468 11.817600 42 H 9.263701 8.440848 10.375447 9.645427 10.549640 43 H 2.930441 4.299419 4.259048 5.300303 5.283873 44 H 9.809222 8.158544 10.519596 8.993291 10.147712 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270227 3.313880 0.000000 34 H 9.872172 2.594748 1.778499 0.000000 35 H 8.294519 3.058488 4.278976 4.728825 0.000000 36 H 10.021374 2.493457 4.742652 4.532190 1.775994 37 H 9.104875 2.475120 4.897100 4.856678 1.774472 38 H 8.649786 4.034890 2.569637 3.478565 3.478438 39 H 10.483966 4.302104 4.508539 4.618770 3.515520 40 H 13.915357 4.512836 6.141362 4.679015 6.467919 41 H 12.962921 5.792890 6.572439 6.160342 5.545470 42 H 11.829418 4.755467 3.633465 2.541230 6.740820 43 H 6.623980 5.157245 4.670318 5.287186 5.937307 44 H 11.132224 6.907459 4.774197 5.187606 7.119975 45 H 4.583850 6.829568 6.007261 7.069166 6.643122 46 H 4.598122 5.586614 4.273203 5.818310 3.954948 47 H 2.675286 8.948475 7.739539 9.080438 8.161418 48 H 2.675750 8.057723 6.507021 8.166136 6.183165 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143454 4.684450 2.397744 0.000000 40 H 4.979148 6.186088 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737419 2.494678 4.297680 42 H 6.246850 7.042604 4.523127 5.258048 4.312499 43 H 6.830869 5.624814 6.643507 8.317694 9.353751 44 H 7.182729 8.308135 3.710952 4.566092 6.818806 45 H 7.950138 6.656941 7.497081 9.292695 11.200920 46 H 5.626298 5.096647 4.213182 5.940952 9.436975 47 H 9.706079 8.494146 8.831155 10.722206 13.289956 48 H 7.927330 7.346540 6.302335 8.005918 11.860433 41 42 43 44 45 41 H 0.000000 42 H 6.046254 0.000000 43 H 10.462228 7.600857 0.000000 44 H 5.546837 4.165933 9.359530 0.000000 45 H 11.636226 9.358117 2.296356 10.332087 0.000000 46 H 8.423865 7.820534 4.765322 7.320298 4.294493 47 H 13.174208 11.229157 4.716384 11.492243 2.455402 48 H 10.457913 10.006355 6.316242 8.899147 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689974516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268693942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2445 948. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000490 -0.000003150 -0.000002079 2 9 0.000000330 -0.000002081 -0.000000390 3 9 -0.000000273 0.000001773 0.000000313 4 8 -0.000000223 0.000001514 0.000000547 5 7 0.000000222 -0.000000880 0.000002932 6 7 0.000000062 -0.000000346 -0.000001476 7 7 -0.000000026 0.000000541 0.000003691 8 7 0.000000234 -0.000000698 0.000005049 9 7 -0.000000313 0.000001811 -0.000000350 10 6 -0.000000030 0.000000172 0.000000115 11 6 0.000000030 -0.000000346 -0.000001615 12 6 0.000000222 -0.000001223 0.000001346 13 6 -0.000000089 0.000000591 0.000000171 14 6 -0.000000213 0.000001052 -0.000002795 15 6 0.000000128 -0.000001130 -0.000001650 16 6 0.000000084 -0.000000537 -0.000000093 17 6 -0.000000342 0.000002141 0.000000464 18 6 0.000000205 -0.000001384 -0.000001552 19 6 0.000000028 -0.000000180 -0.000000042 20 6 -0.000000398 0.000002574 0.000000528 21 6 0.000000251 -0.000001488 0.000003748 22 6 0.000000432 -0.000002917 -0.000001933 23 6 -0.000000233 0.000001392 0.000000250 24 6 0.000000076 -0.000000704 -0.000001353 25 6 -0.000000042 0.000000526 0.000005034 26 6 0.000000216 -0.000001580 -0.000001754 27 6 -0.000000152 0.000000829 -0.000000661 28 6 0.000000143 -0.000000954 -0.000001478 29 6 -0.000000288 0.000001506 -0.000000443 30 6 -0.000000119 0.000000586 -0.000000794 31 6 -0.000000148 0.000001280 -0.000000600 32 1 0.000000171 -0.000001266 -0.000001991 33 1 0.000000237 -0.000001338 0.000001458 34 1 0.000000388 -0.000002331 0.000000956 35 1 -0.000000352 0.000001970 -0.000002470 36 1 -0.000000297 0.000001577 -0.000002788 37 1 -0.000000164 0.000000636 -0.000004027 38 1 -0.000000234 0.000001613 0.000001724 39 1 -0.000000484 0.000003043 0.000000668 40 1 0.000000169 -0.000001094 -0.000000253 41 1 -0.000000597 0.000003785 0.000000764 42 1 0.000000470 -0.000002625 0.000003355 43 1 0.000000591 -0.000003935 -0.000002058 44 1 -0.000000133 0.000001449 0.000005922 45 1 0.000000410 -0.000002766 -0.000002292 46 1 -0.000000245 0.000001522 -0.000000361 47 1 0.000000232 -0.000001623 -0.000001828 48 1 -0.000000425 0.000002693 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 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 110 135 DE= 5.00D-12 DEPred=-4.71D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00297 0.00325 0.00434 0.00471 0.00607 Eigenvalues --- 0.00691 0.01015 0.01193 0.01501 0.01572 Eigenvalues --- 0.01831 0.01950 0.02000 0.02080 0.02104 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02227 0.02251 0.02254 0.02279 Eigenvalues --- 0.02280 0.02283 0.02290 0.02365 0.02495 Eigenvalues --- 0.02560 0.02749 0.03166 0.04154 0.04196 Eigenvalues --- 0.04983 0.05203 0.05440 0.05613 0.05632 Eigenvalues --- 0.05719 0.06017 0.06670 0.06894 0.07094 Eigenvalues --- 0.07755 0.08586 0.08763 0.09342 0.12303 Eigenvalues --- 0.14639 0.15064 0.15386 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16035 0.16128 0.16176 0.16425 0.16938 Eigenvalues --- 0.17797 0.19473 0.21946 0.22100 0.22538 Eigenvalues --- 0.22802 0.23118 0.23279 0.24015 0.24274 Eigenvalues --- 0.24601 0.24863 0.24974 0.25133 0.25221 Eigenvalues --- 0.25749 0.25951 0.26547 0.26814 0.27618 Eigenvalues --- 0.28855 0.29600 0.29991 0.31491 0.32281 Eigenvalues --- 0.32794 0.33799 0.33935 0.34523 0.34536 Eigenvalues --- 0.34614 0.34695 0.34774 0.35138 0.35472 Eigenvalues --- 0.35491 0.35529 0.35628 0.35674 0.35721 Eigenvalues --- 0.35791 0.35975 0.36095 0.36402 0.36485 Eigenvalues --- 0.37598 0.40746 0.42072 0.42617 0.42999 Eigenvalues --- 0.43512 0.44251 0.45725 0.46024 0.46712 Eigenvalues --- 0.46975 0.47549 0.47636 0.47925 0.48108 Eigenvalues --- 0.49059 0.49402 0.50145 0.52059 0.52573 Eigenvalues --- 0.53070 0.53774 0.55200 0.57344 0.62078 Eigenvalues --- 0.64962 0.66249 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.74723216D-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= 2.96612652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.172078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705529 2.595688 2 9 0 -3.549868 -0.990131 1.769166 3 9 0 -6.992503 -0.954777 -1.395904 4 8 0 -0.814893 0.233603 -1.268205 5 7 0 -2.115218 2.018405 0.699903 6 7 0 1.554680 -1.054365 0.250363 7 7 0 -1.846373 2.725116 -0.422546 8 7 0 -3.654804 3.571699 0.625264 9 7 0 8.629478 0.996609 -1.668686 10 6 0 -1.513365 -0.223579 -0.136421 11 6 0 -0.879281 -1.582877 0.286747 12 6 0 -1.363352 0.816522 1.001557 13 6 0 -2.998599 -0.432830 -0.467604 14 6 0 -0.818253 -2.562411 -0.889777 15 6 0 0.488378 -1.411239 0.896978 16 6 0 -3.943184 -0.800832 0.488942 17 6 0 -3.470800 -0.251720 -1.767523 18 6 0 2.657451 -0.985969 1.075778 19 6 0 -5.286571 -0.982320 0.210834 20 6 0 -4.810215 -0.423494 -2.099747 21 6 0 -3.199273 2.529232 1.301089 22 6 0 2.415493 -1.303184 2.383780 23 6 0 -5.696056 -0.785859 -1.098648 24 6 0 3.952192 -0.574305 0.499654 25 6 0 -2.796602 3.644125 -0.421159 26 6 0 5.150543 -0.725497 1.208344 27 6 0 3.987689 -0.017269 -0.784462 28 6 0 6.355411 -0.321144 0.656533 29 6 0 5.187292 0.388575 -1.347594 30 6 0 6.376827 0.239176 -0.626062 31 6 0 7.622634 0.657832 -1.202984 32 1 0 -1.531813 -1.999888 1.058742 33 1 0 -0.308649 1.079688 1.102041 34 1 0 -1.729316 0.428585 1.951057 35 1 0 -0.158119 -2.178134 -1.668078 36 1 0 -1.813814 -2.713999 -1.313568 37 1 0 -0.436525 -3.528281 -0.550786 38 1 0 -1.009718 1.181074 -1.368033 39 1 0 -2.757247 0.025040 -2.533758 40 1 0 -5.983816 -1.264678 0.989151 41 1 0 -5.164367 -0.280486 -3.113278 42 1 0 -3.607932 2.119681 2.213443 43 1 0 3.100203 -1.310078 3.218784 44 1 0 -2.865126 4.390460 -1.199298 45 1 0 5.151556 -1.173588 2.195746 46 1 0 3.060958 0.095196 -1.334446 47 1 0 7.278856 -0.442924 1.210998 48 1 0 5.206608 0.821586 -2.341244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601451 4.266525 6.292171 0.000000 5 N 5.072903 3.500405 6.084417 2.958008 0.000000 6 N 2.560173 5.326096 8.704852 3.095123 4.807511 7 N 5.961440 4.637732 6.400913 2.826079 1.353370 8 N 7.157588 4.704234 5.976147 4.774222 2.188291 9 N 9.348760 12.810247 15.745749 9.483603 11.050013 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391991 3.829814 12 C 3.662634 2.938379 6.369667 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921322 4.123562 6.400157 2.821509 5.019271 15 C 1.745436 4.152767 7.837681 3.015301 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366609 17 C 6.249747 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245927 9.961516 4.363346 5.652071 19 C 6.540927 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589545 21 C 5.940789 3.567622 5.813835 4.190041 1.340725 22 C 1.715843 6.005104 10.144840 5.112152 5.864788 23 C 7.495835 3.587787 1.340772 4.989369 4.890918 24 C 3.982048 7.620070 11.114146 5.148120 6.601189 25 C 7.097656 5.180855 6.301238 4.034392 2.089026 26 C 4.706723 8.722483 12.421282 6.529901 7.783238 27 C 4.968615 8.017621 11.037093 4.833399 6.602483 28 C 6.080644 9.989997 13.519645 7.444839 8.787885 29 C 6.287031 9.378325 12.253748 6.004710 7.757270 30 C 6.760105 10.285309 13.444596 7.220334 8.777167 31 C 8.191297 11.677939 14.705100 8.448437 10.014884 32 H 2.775943 2.365768 6.077556 3.304109 4.076249 33 H 3.336551 3.903167 7.419750 2.567140 2.075234 34 H 3.342407 2.315221 6.388816 3.352288 2.059571 35 H 4.387237 4.972922 6.948344 2.531349 5.200818 36 H 4.788422 3.935587 5.469960 3.112596 5.151753 37 H 3.828420 4.638673 7.093518 3.848328 5.928572 38 H 5.213350 4.583504 6.352665 0.972432 2.489902 39 H 6.456328 4.491545 4.493567 2.327630 3.852567 40 H 6.947511 2.570584 2.608060 5.835946 5.082160 41 H 8.350633 5.191191 2.597330 4.752526 5.396532 42 H 5.819446 3.141925 5.825376 4.845640 2.128205 43 H 2.452851 6.813750 11.103346 6.151748 6.680133 44 H 8.044366 6.183156 6.756142 4.635479 3.129852 45 H 4.440705 8.713806 12.665939 7.041141 8.076656 46 H 4.896769 7.383316 10.108328 3.878887 5.884735 47 H 6.781883 10.856899 14.516529 8.491932 9.724607 48 H 7.107953 9.841425 12.363957 6.144560 8.018110 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611965 10.690373 12.759189 0.000000 10 C 3.201985 2.981201 4.423806 10.330245 0.000000 11 C 2.490947 4.471819 5.864109 10.044599 1.558469 12 C 3.546748 2.429837 3.603241 10.345013 1.548969 13 C 4.651251 3.361886 4.202525 11.777015 1.536031 14 C 3.033963 5.406780 6.925942 10.125855 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508875 4.202348 4.384150 12.882468 2.574553 17 C 5.474628 3.648188 4.514180 12.164901 2.548105 18 C 1.379164 6.025077 7.798709 6.864970 4.409803 19 C 6.841745 5.097177 4.855255 14.181156 3.864371 20 C 6.814170 4.638007 4.972145 13.521386 3.842374 21 C 6.045351 2.199915 1.323248 12.291780 3.533650 22 C 2.313953 6.501244 7.981564 7.766926 4.790916 23 C 7.380048 5.253962 5.111447 14.447251 4.328620 24 C 2.457777 6.734982 8.664381 5.389479 5.513611 25 C 6.438976 1.321936 1.355270 11.794956 4.084961 26 C 3.735788 7.970155 9.815295 4.831764 6.816743 27 C 2.840065 6.456620 8.560124 4.832805 5.542934 28 C 4.873356 8.815519 10.740559 3.509202 7.909230 29 C 4.222725 7.469108 9.602453 3.510193 6.836700 30 C 5.068971 8.593156 10.644489 2.595228 7.918902 31 C 6.470232 9.723417 11.790408 1.159907 9.240179 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958299 2.719631 4.199309 9.358095 2.164170 34 H 3.984487 3.304807 3.917193 10.987712 2.197616 35 H 2.806591 5.333236 7.109627 9.343493 2.828949 36 H 4.067802 5.511710 6.830688 11.088601 2.770945 37 H 3.275210 6.411637 7.883535 10.193956 3.500335 38 H 3.767298 1.994493 4.084703 9.645648 1.934833 39 H 5.244917 3.546451 4.833613 11.460794 2.712246 40 H 7.577530 5.918596 5.380265 15.024177 4.726070 41 H 7.553712 5.223291 5.576272 13.927957 4.711129 42 H 6.370308 3.227705 2.152409 12.887452 3.924276 43 H 3.356420 7.349196 8.728586 7.731821 5.807141 44 H 7.161168 2.101088 2.150113 11.994352 4.924055 45 H 4.090996 8.427714 10.126014 5.633784 7.124794 46 H 2.470219 5.641803 7.812042 5.650901 4.739336 47 H 5.836341 9.796670 11.662127 3.491277 8.897572 48 H 4.855120 7.553103 9.741043 3.492708 7.149241 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168592 3.087740 1.393788 3.843074 4.491974 17 C 3.564824 3.640093 1.394835 3.625705 4.911124 18 C 3.672512 4.406965 5.888879 4.292913 2.217589 19 C 4.448666 4.387792 2.448884 4.865583 5.831364 20 C 4.742548 4.799645 2.438428 4.687724 6.166936 21 C 4.829150 2.528576 3.455771 6.032742 5.411967 22 C 3.915522 4.547897 6.180639 4.770633 2.436396 23 C 5.075025 5.074525 2.792690 5.195453 6.528465 24 C 4.940210 5.517364 7.019195 5.351657 3.585572 25 C 5.612379 3.474718 4.082220 6.531045 6.171328 26 C 6.159807 6.697120 8.324841 6.588087 4.722602 27 C 5.223603 5.702518 7.005806 5.439295 4.124994 28 C 7.353195 7.809777 9.421978 7.673057 5.972285 29 C 6.584907 6.972272 8.273929 6.707048 5.509739 30 C 7.536857 7.930501 9.400815 7.725776 6.302171 31 C 8.917547 9.253817 10.702379 9.039726 7.719359 32 H 1.093467 2.822023 2.633792 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182334 2.623360 34 H 2.745627 1.089025 2.864095 4.224504 3.068257 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423409 2.714978 3.778765 3.754285 39 H 3.750653 3.881731 2.129997 3.627295 4.936287 40 H 5.162451 5.067567 3.424270 5.647789 6.474510 41 H 5.623020 5.708153 3.422477 5.388863 7.022413 42 H 4.986646 2.864443 3.751615 6.271704 5.565989 43 H 4.950511 5.418657 7.180140 5.814027 3.496090 44 H 6.467818 4.457815 4.880300 7.254510 7.021401 45 H 6.338990 6.915971 8.606230 6.862063 4.846494 46 H 4.579267 5.054873 6.143978 4.723228 3.723811 47 H 8.289086 8.736008 10.413640 8.629523 6.866355 48 H 7.051654 7.371480 8.509378 7.060959 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795509 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507465 4.150157 6.834370 4.228057 4.783243 22 C 6.653986 7.279240 1.367493 8.009147 8.549078 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898631 7.768201 1.475717 9.252277 9.141083 25 C 4.679805 4.176702 7.309260 5.291819 4.839196 26 C 9.122449 9.132787 2.510165 10.487818 10.500066 27 C 8.070581 7.526648 2.483628 9.377305 8.904949 28 C 10.311122 10.121031 3.780564 11.669256 11.501250 29 C 9.388990 8.691885 3.763270 10.677540 10.058595 30 C 10.432041 9.925707 4.269778 11.757011 11.303132 31 C 11.779578 11.144966 5.705075 13.089559 12.511962 32 H 2.752656 3.847536 4.310250 3.981532 4.817571 33 H 4.137885 4.472834 3.614605 5.461304 5.724955 34 H 2.924116 4.162141 4.691567 4.203937 5.160135 35 H 4.569071 3.833381 4.108216 5.591181 4.990701 36 H 3.382819 3.002415 5.356050 4.169239 3.852650 37 H 4.562529 4.628512 4.322239 5.530364 5.582844 38 H 3.997690 2.875658 4.910847 5.046243 4.189728 39 H 3.350407 1.082991 6.585578 3.865882 2.145746 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900940 3.399592 1.083106 42 H 3.408181 4.635779 7.084798 4.055944 5.149450 43 H 7.571041 8.316337 2.212137 8.915893 9.573271 44 H 5.564340 4.715884 8.036219 6.059591 5.269568 45 H 9.261016 9.534273 2.740454 10.626898 10.874318 46 H 7.292847 6.555285 2.672249 8.557463 7.925282 47 H 11.250940 11.156310 4.655166 12.616704 12.534236 48 H 9.713953 8.762336 4.630496 10.948697 10.096796 21 22 23 24 25 21 C 0.000000 22 C 6.883693 0.000000 23 C 4.794006 8.842633 0.000000 24 C 7.836943 2.538235 9.782025 0.000000 25 C 2.090758 7.714239 5.337656 8.011820 0.000000 26 C 8.962214 3.032470 11.089390 1.400410 9.214445 27 C 7.904847 3.763395 9.719278 1.400180 7.717798 28 C 9.991600 4.412566 12.187472 2.421603 10.032154 29 C 9.051652 4.946521 10.949362 2.421763 8.671762 30 C 10.032943 5.208665 12.125533 2.794252 9.787107 31 C 11.264377 6.620029 13.397113 4.229573 10.866907 32 H 4.832399 4.221652 4.844494 5.693783 5.970316 33 H 3.239831 3.839516 6.111257 4.610132 3.884120 34 H 2.644985 4.512839 5.148845 5.949108 4.135965 35 H 6.342228 4.879197 5.738591 4.915891 6.512687 36 H 6.020581 5.792047 4.340013 6.411933 6.495229 37 H 6.910548 4.657976 5.956820 5.393537 7.551833 38 H 3.706196 5.655061 5.089514 5.584815 3.186871 39 H 4.601349 7.259724 3.369525 7.387650 4.190752 40 H 4.716433 8.514391 2.161245 9.971984 6.020270 41 H 5.589521 9.419015 2.144021 9.810772 5.315674 42 H 1.080335 6.930128 4.875692 8.206711 3.150129 43 H 7.622417 1.079864 9.812706 2.942943 8.518546 44 H 3.134926 8.552249 5.900727 8.602973 1.080376 45 H 9.178651 2.745578 11.343459 2.162023 9.655660 46 H 7.215335 4.024587 8.804383 2.146265 6.909414 47 H 10.891878 5.076196 13.183339 3.404404 10.994670 48 H 9.318877 5.884796 11.090356 3.404816 8.700852 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750893 4.818789 6.824258 6.056708 6.956176 34 H 7.015411 6.353425 8.221964 7.663039 8.508054 35 H 6.210141 4.757924 7.160887 5.938360 7.045190 36 H 7.669188 6.419482 8.737464 7.657846 8.733872 37 H 6.493494 5.652919 7.607479 6.899564 7.785960 38 H 6.944174 5.172104 7.784642 6.247512 7.483231 39 H 8.780648 6.968213 9.661176 8.040823 9.333620 40 H 11.149561 10.204541 12.379718 11.532011 12.556114 41 H 11.192490 9.447371 12.120991 10.522458 11.817591 42 H 9.263701 8.440821 10.375442 9.645396 10.549621 43 H 2.930444 4.299415 4.259049 5.300299 5.283872 44 H 9.809215 8.158507 10.519582 8.993248 10.147682 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270208 3.313879 0.000000 34 H 9.872158 2.594748 1.778499 0.000000 35 H 8.294524 3.058488 4.278974 4.728825 0.000000 36 H 10.021379 2.493457 4.742652 4.532190 1.775994 37 H 9.104886 2.475120 4.897098 4.856678 1.774472 38 H 8.649770 4.034890 2.569639 3.478566 3.478437 39 H 10.483955 4.302101 4.508542 4.618772 3.515514 40 H 13.915351 4.512838 6.141362 4.679014 6.467922 41 H 12.962911 5.792887 6.572442 6.160345 5.545466 42 H 11.829395 4.755466 3.633466 2.541230 6.740819 43 H 6.623978 5.157246 4.670316 5.287186 5.937306 44 H 11.132189 6.907461 4.774196 5.187606 7.119977 45 H 4.583851 6.829566 6.007269 7.069175 6.643109 46 H 4.598122 5.586615 4.273165 5.818282 3.954971 47 H 2.675286 8.948475 7.739538 9.080440 8.161411 48 H 2.675750 8.057725 6.506987 8.166109 6.183184 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143447 4.684444 2.397746 0.000000 40 H 4.979153 6.186093 6.023261 4.948233 0.000000 41 H 4.515213 6.282279 4.737420 2.494678 4.297680 42 H 6.246849 7.042604 4.523126 5.258052 4.312494 43 H 6.830869 5.624814 6.643507 8.317692 9.353754 44 H 7.182733 8.308137 3.710953 4.566106 6.818807 45 H 7.950128 6.656927 7.497083 9.292690 11.200924 46 H 5.626315 5.096675 4.213153 5.940941 9.436965 47 H 9.706074 8.494141 8.831151 10.722199 13.289958 48 H 7.927345 7.346566 6.302307 8.005905 11.860422 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462227 7.600857 0.000000 44 H 5.546853 4.165933 9.359526 0.000000 45 H 11.636221 9.358129 2.296365 10.332093 0.000000 46 H 8.423856 7.820495 4.765316 7.320248 4.294493 47 H 13.174200 11.229158 4.716387 11.492236 2.455403 48 H 10.457902 10.006315 6.316237 8.899089 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693995617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272714981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3029 1922. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1459 489. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000401 -0.000003152 -0.000002113 2 9 0.000000342 -0.000002086 -0.000000438 3 9 -0.000000341 0.000001772 0.000000291 4 8 -0.000000311 0.000001561 0.000000501 5 7 0.000000006 -0.000000623 0.000002918 6 7 -0.000000161 -0.000000416 -0.000001296 7 7 -0.000000008 0.000000443 0.000003785 8 7 0.000000083 -0.000000684 0.000005162 9 7 -0.000000306 0.000001757 -0.000000343 10 6 0.000000014 0.000000136 0.000000270 11 6 0.000000084 -0.000000330 -0.000001613 12 6 0.000000187 -0.000001151 0.000001288 13 6 -0.000000045 0.000000575 0.000000192 14 6 -0.000000209 0.000001049 -0.000002799 15 6 0.000000354 -0.000001076 -0.000001769 16 6 0.000000104 -0.000000574 -0.000000005 17 6 -0.000000367 0.000002188 0.000000410 18 6 0.000000128 -0.000001299 -0.000001736 19 6 -0.000000086 -0.000000189 -0.000000210 20 6 -0.000000503 0.000002558 0.000000545 21 6 0.000000483 -0.000001775 0.000003803 22 6 0.000000487 -0.000002953 -0.000001818 23 6 -0.000000034 0.000001383 0.000000376 24 6 0.000000191 -0.000000730 -0.000001305 25 6 0.000000164 0.000000455 0.000004874 26 6 0.000000221 -0.000001509 -0.000001775 27 6 -0.000000164 0.000000820 -0.000000691 28 6 0.000000042 -0.000000907 -0.000001537 29 6 -0.000000125 0.000001440 -0.000000388 30 6 -0.000000052 0.000000618 -0.000000887 31 6 -0.000000280 0.000001288 -0.000000549 32 1 0.000000160 -0.000001295 -0.000001974 33 1 0.000000202 -0.000001340 0.000001443 34 1 0.000000396 -0.000002319 0.000000933 35 1 -0.000000376 0.000001959 -0.000002435 36 1 -0.000000325 0.000001566 -0.000002807 37 1 -0.000000166 0.000000636 -0.000004040 38 1 -0.000000178 0.000001655 0.000001704 39 1 -0.000000466 0.000003085 0.000000665 40 1 0.000000213 -0.000001114 -0.000000261 41 1 -0.000000588 0.000003810 0.000000779 42 1 0.000000433 -0.000002576 0.000003328 43 1 0.000000632 -0.000003951 -0.000002021 44 1 -0.000000173 0.000001497 0.000005880 45 1 0.000000393 -0.000002707 -0.000002245 46 1 -0.000000257 0.000001469 -0.000000382 47 1 0.000000228 -0.000001579 -0.000001793 48 1 -0.000000427 0.000002616 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000064 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 110 136 DE= 4.41D-11 DEPred=-4.17D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00311 0.00405 0.00447 0.00582 Eigenvalues --- 0.00672 0.01014 0.01191 0.01497 0.01567 Eigenvalues --- 0.01830 0.01952 0.02003 0.02080 0.02103 Eigenvalues --- 0.02151 0.02169 0.02196 0.02203 0.02209 Eigenvalues --- 0.02213 0.02227 0.02250 0.02254 0.02274 Eigenvalues --- 0.02280 0.02281 0.02290 0.02364 0.02495 Eigenvalues --- 0.02561 0.02746 0.03203 0.04137 0.04222 Eigenvalues --- 0.04983 0.05212 0.05458 0.05614 0.05642 Eigenvalues --- 0.05731 0.06014 0.06672 0.06891 0.07094 Eigenvalues --- 0.07752 0.08623 0.08762 0.09343 0.12308 Eigenvalues --- 0.14638 0.15074 0.15387 0.15841 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16128 0.16177 0.16422 0.16947 Eigenvalues --- 0.17798 0.19472 0.21948 0.22108 0.22594 Eigenvalues --- 0.22805 0.23113 0.23284 0.24015 0.24276 Eigenvalues --- 0.24602 0.24860 0.24975 0.25133 0.25262 Eigenvalues --- 0.25798 0.25952 0.26551 0.26812 0.27618 Eigenvalues --- 0.28855 0.29598 0.29993 0.31501 0.32283 Eigenvalues --- 0.32795 0.33799 0.33957 0.34523 0.34537 Eigenvalues --- 0.34617 0.34695 0.34780 0.35139 0.35472 Eigenvalues --- 0.35492 0.35530 0.35629 0.35675 0.35725 Eigenvalues --- 0.35791 0.35978 0.36096 0.36401 0.36487 Eigenvalues --- 0.37799 0.40776 0.42082 0.42623 0.42998 Eigenvalues --- 0.43544 0.44310 0.45847 0.46024 0.46713 Eigenvalues --- 0.46991 0.47593 0.47677 0.47919 0.48183 Eigenvalues --- 0.49119 0.49403 0.50160 0.52076 0.52574 Eigenvalues --- 0.53382 0.54178 0.55291 0.57940 0.62304 Eigenvalues --- 0.65093 0.66817 1.29181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.27584409D-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: 0.21863 0.78137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 0.00000 2.20603 A48 2.04665 0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 0.00000 2.12019 A53 2.09647 0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 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A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13981 0.00000 -0.00000 0.00000 -0.00000 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00000 0.00000 -2.84103 D6 -0.75541 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 0.000012 0.000004 NO Predicted change in Energy=-2.149511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705523 2.595686 2 9 0 -3.549865 -0.990143 1.769163 3 9 0 -6.992503 -0.954779 -1.395904 4 8 0 -0.814895 0.233611 -1.268203 5 7 0 -2.115225 2.018405 0.699908 6 7 0 1.554682 -1.054361 0.250361 7 7 0 -1.846383 2.725118 -0.422540 8 7 0 -3.654816 3.571694 0.625271 9 7 0 8.629488 0.996588 -1.668689 10 6 0 -1.513365 -0.223575 -0.136421 11 6 0 -0.879279 -1.582873 0.286743 12 6 0 -1.363356 0.816524 1.001559 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818250 -2.562404 -0.889783 15 6 0 0.488380 -1.411234 0.896976 16 6 0 -3.943183 -0.800838 0.488941 17 6 0 -3.470801 -0.251712 -1.767522 18 6 0 2.657453 -0.985964 1.075778 19 6 0 -5.286570 -0.982328 0.210832 20 6 0 -4.810217 -0.423487 -2.099746 21 6 0 -3.199282 2.529228 1.301095 22 6 0 2.415493 -1.303179 2.383779 23 6 0 -5.696056 -0.785860 -1.098649 24 6 0 3.952195 -0.574304 0.499654 25 6 0 -2.796615 3.644124 -0.421152 26 6 0 5.150543 -0.725482 1.208352 27 6 0 3.987697 -0.017287 -0.784471 28 6 0 6.355412 -0.321134 0.656540 29 6 0 5.187301 0.388552 -1.347603 30 6 0 6.376833 0.239167 -0.626063 31 6 0 7.622642 0.657817 -1.202986 32 1 0 -1.531810 -1.999887 1.058737 33 1 0 -0.308653 1.079692 1.102044 34 1 0 -1.729319 0.428583 1.951059 35 1 0 -0.158116 -2.178124 -1.668083 36 1 0 -1.813810 -2.713992 -1.313573 37 1 0 -0.436520 -3.528274 -0.550794 38 1 0 -1.009721 1.181082 -1.368029 39 1 0 -2.757250 0.025054 -2.533756 40 1 0 -5.983813 -1.264692 0.989148 41 1 0 -5.164370 -0.280474 -3.113276 42 1 0 -3.607940 2.119675 2.213448 43 1 0 3.100202 -1.310074 3.218784 44 1 0 -2.865140 4.390461 -1.199290 45 1 0 5.151554 -1.173557 2.195760 46 1 0 3.060968 0.095167 -1.334461 47 1 0 7.278855 -0.442902 1.211012 48 1 0 5.206620 0.821547 -2.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601450 4.266524 6.292171 0.000000 5 N 5.072900 3.500409 6.084414 2.958008 0.000000 6 N 2.560173 5.326095 8.704854 3.095127 4.807516 7 N 5.961437 4.637735 6.400909 2.826078 1.353370 8 N 7.157585 4.704239 5.976141 4.774222 2.188291 9 N 9.348761 12.810252 15.745756 9.483612 11.050032 10 C 3.851407 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662631 2.938381 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921324 4.123557 6.400158 2.821509 5.019270 15 C 1.745436 4.152764 7.837682 3.015302 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745669 3.616522 18 C 2.534641 6.245926 9.961517 4.363349 5.652077 19 C 6.540924 2.333366 2.343623 4.864353 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589540 21 C 5.940786 3.567628 5.813831 4.190041 1.340725 22 C 1.715843 6.005101 10.144840 5.112153 5.864789 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620071 11.114149 5.148125 6.601199 25 C 7.097654 5.180859 6.301233 4.034390 2.089026 26 C 4.706722 8.722480 12.421284 6.529904 7.783240 27 C 4.968616 8.017627 11.037098 4.833409 6.602506 28 C 6.080643 9.989996 13.519648 7.444843 8.787891 29 C 6.287033 9.378332 12.253755 6.004721 7.757294 30 C 6.760105 10.285313 13.444602 7.220342 8.777184 31 C 8.191298 11.677943 14.705106 8.448446 10.014902 32 H 2.775943 2.365763 6.077556 3.304109 4.076249 33 H 3.336549 3.903168 7.419748 2.567140 2.075234 34 H 3.342404 2.315223 6.388815 3.352288 2.059571 35 H 4.387238 4.972918 6.948345 2.531349 5.200818 36 H 4.788423 3.935582 5.469960 3.112596 5.151751 37 H 3.828423 4.638667 7.093519 3.848328 5.928572 38 H 5.213347 4.583506 6.352666 0.972432 2.489902 39 H 6.456329 4.491545 4.493567 2.327630 3.852561 40 H 6.947507 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752527 5.396527 42 H 5.819443 3.141931 5.825372 4.845640 2.128205 43 H 2.452851 6.813747 11.103345 6.151748 6.680134 44 H 8.044363 6.183160 6.756136 4.635478 3.129852 45 H 4.440704 8.713800 12.665940 7.041142 8.076650 46 H 4.896772 7.383325 10.108335 3.878901 5.884767 47 H 6.781882 10.856896 14.516532 8.491936 9.724609 48 H 7.107955 9.841435 12.363965 6.144572 8.018142 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977093 2.255001 0.000000 9 N 7.611965 10.690396 12.759214 0.000000 10 C 3.201988 2.981200 4.423805 10.330252 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546753 2.429837 3.603241 10.345027 1.548969 13 C 4.651253 3.361884 4.202523 11.777023 1.536031 14 C 3.033962 5.406779 6.925941 10.125851 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508876 4.202349 4.384151 12.882474 2.574553 17 C 5.474631 3.648182 4.514173 12.164909 2.548105 18 C 1.379164 6.025083 7.798714 6.864970 4.409806 19 C 6.841745 5.097176 4.855255 14.181162 3.864371 20 C 6.814173 4.638001 4.972137 13.521394 3.842375 21 C 6.045356 2.199915 1.323248 12.291801 3.533650 22 C 2.313953 6.501245 7.981566 7.766927 4.790917 23 C 7.380049 5.253958 5.111442 14.447258 4.328620 24 C 2.457777 6.734993 8.664392 5.389479 5.513615 25 C 6.438982 1.321936 1.355270 11.794982 4.084960 26 C 3.735789 7.970158 9.815297 4.831764 6.816744 27 C 2.840064 6.456645 8.560150 4.832805 5.542943 28 C 4.873357 8.815526 10.740566 3.509202 7.909233 29 C 4.222725 7.469136 9.602482 3.510193 6.836709 30 C 5.068972 8.593175 10.644509 2.595228 7.918909 31 C 6.470232 9.723438 11.790431 1.159907 9.240186 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958305 2.719631 4.199308 9.358111 2.164170 34 H 3.984491 3.304807 3.917192 10.987724 2.197616 35 H 2.806590 5.333236 7.109626 9.343489 2.828949 36 H 4.067802 5.511708 6.830686 11.088597 2.770945 37 H 3.275207 6.411636 7.883534 10.193947 3.500334 38 H 3.767301 1.994492 4.084703 9.645661 1.934833 39 H 5.244922 3.546443 4.833605 11.460803 2.712247 40 H 7.577530 5.918597 5.380267 15.024182 4.726070 41 H 7.553716 5.223283 5.576261 13.927966 4.711129 42 H 6.370313 3.227705 2.152409 12.887472 3.924276 43 H 3.356420 7.349198 8.728587 7.731823 5.807141 44 H 7.161174 2.101088 2.150113 11.994381 4.924054 45 H 4.090998 8.427709 10.126006 5.633784 7.124793 46 H 2.470217 5.641838 7.812077 5.650901 4.739348 47 H 5.836342 9.796674 11.662129 3.491277 8.897574 48 H 4.855119 7.553140 9.741081 3.492709 7.149252 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491973 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406969 5.888881 4.292912 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831363 20 C 4.742550 4.799643 2.438428 4.687726 6.166937 21 C 4.829150 2.528576 3.455770 6.032741 5.411968 22 C 3.915522 4.547898 6.180639 4.770634 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517372 7.019198 5.351655 3.585573 25 C 5.612378 3.474717 4.082218 6.531044 6.171329 26 C 6.159809 6.697121 8.324843 6.588091 4.722603 27 C 5.223602 5.702536 7.005814 5.439286 4.124994 28 C 7.353196 7.809782 9.421981 7.673059 5.972286 29 C 6.584907 6.972290 8.273937 6.707039 5.509739 30 C 7.536857 7.930513 9.400821 7.725773 6.302171 31 C 8.917547 9.253830 10.702386 9.039722 7.719359 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754285 39 H 3.750656 3.881729 2.129997 3.627300 4.936290 40 H 5.162449 5.067567 3.424270 5.647786 6.474508 41 H 5.623022 5.708150 3.422477 5.388867 7.022415 42 H 4.986646 2.864443 3.751615 6.271704 5.565991 43 H 4.950511 5.418658 7.180139 5.814027 3.496090 44 H 6.467817 4.457815 4.880297 7.254508 7.021402 45 H 6.338993 6.915966 8.606230 6.862071 4.846496 46 H 4.579265 5.054897 6.143988 4.723214 3.723810 47 H 8.289087 8.736008 10.413642 8.629527 6.866356 48 H 7.051653 7.371503 8.509388 7.060947 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795512 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150152 6.834375 4.228057 4.783237 22 C 6.653985 7.279241 1.367493 8.009145 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898634 7.768206 1.475717 9.252279 9.141088 25 C 4.679805 4.176695 7.309266 5.291818 4.839188 26 C 9.122449 9.132791 2.510165 10.487819 10.500069 27 C 8.070587 7.526656 2.483628 9.377311 8.904956 28 C 10.311123 10.121036 3.780564 11.669258 11.501255 29 C 9.388997 8.691893 3.763270 10.677546 10.058603 30 C 10.432046 9.925714 4.269778 11.757015 11.303139 31 C 11.779583 11.144973 5.705075 13.089564 12.511970 32 H 2.752654 3.847538 4.310249 3.981531 4.817573 33 H 4.137885 4.472833 3.614611 5.461303 5.724953 34 H 2.924116 4.162140 4.691570 4.203937 5.160133 35 H 4.569069 3.833384 4.108217 5.591179 4.990704 36 H 3.382816 3.002418 5.356050 4.169236 3.852653 37 H 4.562526 4.628515 4.322238 5.530362 5.582847 38 H 3.997692 2.875659 4.910849 5.046244 4.189729 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408183 4.635775 7.084803 4.055945 5.149446 43 H 7.571039 8.316337 2.212137 8.915892 9.573272 44 H 5.564340 4.715876 8.036225 6.059590 5.269558 45 H 9.261014 9.534276 2.740455 10.626896 10.874321 46 H 7.292856 6.555294 2.672250 8.557471 7.925290 47 H 11.250939 11.156314 4.655166 12.616705 12.534240 48 H 9.713962 8.762346 4.630497 10.948706 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794002 8.842633 0.000000 24 C 7.836953 2.538236 9.782028 0.000000 25 C 2.090758 7.714241 5.337651 8.011832 0.000000 26 C 8.962216 3.032468 11.089392 1.400410 9.214448 27 C 7.904871 3.763396 9.719284 1.400180 7.717825 28 C 9.991606 4.412565 12.187475 2.421604 10.032163 29 C 9.051677 4.946522 10.949369 2.421763 8.671792 30 C 10.032960 5.208666 12.125538 2.794253 9.787128 31 C 11.264396 6.620029 13.397119 4.229573 10.866931 32 H 4.832399 4.221651 4.844494 5.693783 5.970315 33 H 3.239831 3.839517 6.111255 4.610141 3.884120 34 H 2.644985 4.512839 5.148843 5.949114 4.135965 35 H 6.342228 4.879199 5.738591 4.915890 6.512686 36 H 6.020579 5.792048 4.340014 6.411932 6.495226 37 H 6.910548 4.657977 5.956820 5.393533 7.551831 38 H 3.706196 5.655060 5.089515 5.584821 3.186870 39 H 4.601343 7.259726 3.369525 7.387655 4.190742 40 H 4.716435 8.514389 2.161245 9.971986 6.020271 41 H 5.589514 9.419016 2.144021 9.810777 5.315663 42 H 1.080335 6.930129 4.875690 8.206719 3.150129 43 H 7.622418 1.079864 9.812705 2.942944 8.518548 44 H 3.134926 8.552251 5.900721 8.602985 1.080376 45 H 9.178643 2.745575 11.343460 2.162023 9.655654 46 H 7.215368 4.024589 8.804390 2.146265 6.909450 47 H 10.891879 5.076195 13.183341 3.404404 10.994673 48 H 9.318911 5.884798 11.090365 3.404816 8.700892 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390385 33 H 5.750894 4.818810 6.824263 6.056729 6.956190 34 H 7.015411 6.353440 8.221967 7.663055 8.508064 35 H 6.210146 4.757915 7.160889 5.938351 7.045187 36 H 7.669192 6.419475 8.737466 7.657839 8.733869 37 H 6.493498 5.652905 7.607480 6.899550 7.785953 38 H 6.944176 5.172119 7.784646 6.247528 7.483241 39 H 8.780653 6.968221 9.661183 8.040832 9.333628 40 H 11.149560 10.204546 12.379718 11.532017 12.556118 41 H 11.192495 9.447377 12.120997 10.522466 11.817599 42 H 9.263701 8.440843 10.375447 9.645420 10.549636 43 H 2.930441 4.299418 4.259048 5.300302 5.283873 44 H 9.809220 8.158535 10.519592 8.993280 10.147704 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270223 3.313879 0.000000 34 H 9.872169 2.594748 1.778499 0.000000 35 H 8.294521 3.058488 4.278976 4.728825 0.000000 36 H 10.021375 2.493457 4.742652 4.532190 1.775994 37 H 9.104878 2.475120 4.897099 4.856678 1.774472 38 H 8.649782 4.034890 2.569637 3.478565 3.478437 39 H 10.483964 4.302104 4.508540 4.618770 3.515520 40 H 13.915356 4.512836 6.141362 4.679014 6.467919 41 H 12.962919 5.792889 6.572440 6.160342 5.545470 42 H 11.829413 4.755467 3.633466 2.541231 6.740819 43 H 6.623980 5.157245 4.670317 5.287186 5.937307 44 H 11.132215 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829567 6.007263 7.069169 6.643119 46 H 4.598122 5.586614 4.273195 5.818304 3.954953 47 H 2.675286 8.948475 7.739539 9.080439 8.161417 48 H 2.675750 8.057724 6.507014 8.166130 6.183170 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143453 4.684450 2.397745 0.000000 40 H 4.979149 6.186089 6.023263 4.948233 0.000000 41 H 4.515217 6.282284 4.737420 2.494678 4.297680 42 H 6.246849 7.042604 4.523127 5.258047 4.312497 43 H 6.830869 5.624814 6.643506 8.317694 9.353752 44 H 7.182730 8.308135 3.710952 4.566095 6.818808 45 H 7.950136 6.656938 7.497081 9.292694 11.200920 46 H 5.626302 5.096654 4.213175 5.940950 9.436972 47 H 9.706078 8.494145 8.831153 10.722205 13.289957 48 H 7.927334 7.346546 6.302328 8.005916 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462228 7.600858 0.000000 44 H 5.546841 4.165933 9.359529 0.000000 45 H 11.636226 9.358120 2.296358 10.332088 0.000000 46 H 8.423864 7.820526 4.765321 7.320285 4.294493 47 H 13.174206 11.229158 4.716384 11.492241 2.455402 48 H 10.457911 10.006346 6.316241 8.899132 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691054380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269773785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 1196. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000473 -0.000003155 -0.000002088 2 9 0.000000326 -0.000002055 -0.000000398 3 9 -0.000000281 0.000001777 0.000000310 4 8 -0.000000244 0.000001489 0.000000536 5 7 0.000000171 -0.000000833 0.000002947 6 7 0.000000016 -0.000000364 -0.000001442 7 7 -0.000000014 0.000000504 0.000003689 8 7 0.000000216 -0.000000713 0.000005097 9 7 -0.000000346 0.000001820 -0.000000337 10 6 -0.000000005 0.000000159 0.000000151 11 6 0.000000041 -0.000000352 -0.000001623 12 6 0.000000211 -0.000001216 0.000001340 13 6 -0.000000073 0.000000589 0.000000174 14 6 -0.000000211 0.000001054 -0.000002800 15 6 0.000000159 -0.000001108 -0.000001676 16 6 0.000000065 -0.000000547 -0.000000068 17 6 -0.000000340 0.000002129 0.000000449 18 6 0.000000194 -0.000001369 -0.000001599 19 6 0.000000019 -0.000000153 -0.000000065 20 6 -0.000000422 0.000002550 0.000000526 21 6 0.000000286 -0.000001507 0.000003746 22 6 0.000000447 -0.000002928 -0.000001902 23 6 -0.000000204 0.000001395 0.000000277 24 6 0.000000133 -0.000000713 -0.000001327 25 6 -0.000000018 0.000000530 0.000005021 26 6 0.000000194 -0.000001631 -0.000001783 27 6 -0.000000158 0.000000871 -0.000000641 28 6 0.000000115 -0.000001015 -0.000001449 29 6 -0.000000312 0.000001558 -0.000000435 30 6 -0.000000152 0.000000597 -0.000000804 31 6 -0.000000062 0.000001295 -0.000000632 32 1 0.000000167 -0.000001270 -0.000001986 33 1 0.000000237 -0.000001341 0.000001456 34 1 0.000000389 -0.000002324 0.000000951 35 1 -0.000000359 0.000001964 -0.000002461 36 1 -0.000000301 0.000001575 -0.000002793 37 1 -0.000000167 0.000000635 -0.000004027 38 1 -0.000000233 0.000001637 0.000001710 39 1 -0.000000468 0.000003035 0.000000660 40 1 0.000000175 -0.000001083 -0.000000254 41 1 -0.000000591 0.000003776 0.000000761 42 1 0.000000473 -0.000002609 0.000003335 43 1 0.000000600 -0.000003939 -0.000002055 44 1 -0.000000139 0.000001459 0.000005908 45 1 0.000000416 -0.000002804 -0.000002318 46 1 -0.000000252 0.000001555 -0.000000349 47 1 0.000000254 -0.000001660 -0.000001841 48 1 -0.000000427 0.000002734 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000077 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 110 137 DE= -6.55D-11 DEPred=-2.15D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00303 0.00335 0.00440 0.00510 0.00641 Eigenvalues --- 0.00771 0.01015 0.01195 0.01509 0.01585 Eigenvalues --- 0.01831 0.01947 0.01999 0.02080 0.02104 Eigenvalues --- 0.02151 0.02170 0.02195 0.02205 0.02209 Eigenvalues --- 0.02213 0.02228 0.02251 0.02254 0.02280 Eigenvalues --- 0.02280 0.02289 0.02298 0.02367 0.02495 Eigenvalues --- 0.02562 0.02752 0.03143 0.04161 0.04213 Eigenvalues --- 0.04982 0.05196 0.05433 0.05615 0.05632 Eigenvalues --- 0.05717 0.06023 0.06670 0.06899 0.07094 Eigenvalues --- 0.07764 0.08567 0.08763 0.09342 0.12301 Eigenvalues --- 0.14639 0.15055 0.15387 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16127 0.16176 0.16426 0.16932 Eigenvalues --- 0.17791 0.19475 0.21947 0.22093 0.22535 Eigenvalues --- 0.22803 0.23122 0.23276 0.24015 0.24271 Eigenvalues --- 0.24602 0.24867 0.24973 0.25132 0.25211 Eigenvalues --- 0.25723 0.25952 0.26546 0.26814 0.27618 Eigenvalues --- 0.28856 0.29600 0.29992 0.31480 0.32282 Eigenvalues --- 0.32787 0.33798 0.33915 0.34522 0.34536 Eigenvalues --- 0.34614 0.34695 0.34774 0.35138 0.35470 Eigenvalues --- 0.35492 0.35529 0.35628 0.35673 0.35719 Eigenvalues --- 0.35790 0.35966 0.36095 0.36400 0.36485 Eigenvalues --- 0.37469 0.40743 0.42068 0.42616 0.43000 Eigenvalues --- 0.43518 0.44218 0.45652 0.46022 0.46711 Eigenvalues --- 0.46978 0.47525 0.47629 0.47918 0.48109 Eigenvalues --- 0.48898 0.49402 0.50130 0.51991 0.52573 Eigenvalues --- 0.52834 0.53681 0.55170 0.57163 0.61960 Eigenvalues --- 0.64755 0.66138 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.73259974D-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= 3.03296354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 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0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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=-5.235909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705540 2.595694 2 9 0 -3.549873 -0.990106 1.769174 3 9 0 -6.992502 -0.954774 -1.395903 4 8 0 -0.814889 0.233585 -1.268206 5 7 0 -2.115204 2.018406 0.699891 6 7 0 1.554675 -1.054373 0.250367 7 7 0 -1.846352 2.725112 -0.422559 8 7 0 -3.654784 3.571706 0.625240 9 7 0 8.629459 0.996650 -1.668681 10 6 0 -1.513363 -0.223586 -0.136420 11 6 0 -0.879286 -1.582885 0.286757 12 6 0 -1.363345 0.816521 1.001552 13 6 0 -2.998598 -0.432834 -0.467602 14 6 0 -0.818261 -2.562427 -0.889761 15 6 0 0.488375 -1.411247 0.896985 16 6 0 -3.943186 -0.800820 0.488947 17 6 0 -3.470795 -0.251738 -1.767525 18 6 0 2.657448 -0.985976 1.075781 19 6 0 -5.286573 -0.982305 0.210838 20 6 0 -4.810211 -0.423510 -2.099749 21 6 0 -3.199259 2.529240 1.301071 22 6 0 2.415494 -1.303194 2.383782 23 6 0 -5.696055 -0.785858 -1.098648 24 6 0 3.952186 -0.574305 0.499655 25 6 0 -2.796577 3.644125 -0.421180 26 6 0 5.150545 -0.725543 1.208322 27 6 0 3.987672 -0.017215 -0.784438 28 6 0 6.355409 -0.321179 0.656512 29 6 0 5.187271 0.388639 -1.347568 30 6 0 6.376814 0.239196 -0.626059 31 6 0 7.622617 0.657864 -1.202979 32 1 0 -1.531818 -1.999887 1.058755 33 1 0 -0.308640 1.079681 1.102035 34 1 0 -1.729311 0.428591 1.951054 35 1 0 -0.158126 -2.178157 -1.668064 36 1 0 -1.813823 -2.714014 -1.313550 37 1 0 -0.436537 -3.528296 -0.550763 38 1 0 -1.009711 1.181055 -1.368042 39 1 0 -2.757239 0.025009 -2.533761 40 1 0 -5.983822 -1.264650 0.989157 41 1 0 -5.164360 -0.280514 -3.113282 42 1 0 -3.607923 2.119694 2.213424 43 1 0 3.100206 -1.310085 3.218784 44 1 0 -2.865093 4.390458 -1.199321 45 1 0 5.151566 -1.173679 2.195704 46 1 0 3.060934 0.095283 -1.334404 47 1 0 7.278862 -0.442994 1.210958 48 1 0 5.206578 0.821692 -2.341201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447321 0.000000 3 F 8.752908 4.676607 0.000000 4 O 4.601454 4.266525 6.292170 0.000000 5 N 5.072911 3.500398 6.084422 2.958008 0.000000 6 N 2.560174 5.326098 8.704848 3.095115 4.807500 7 N 5.961446 4.637728 6.400924 2.826082 1.353369 8 N 7.157598 4.704224 5.976153 4.774221 2.188291 9 N 9.348758 12.810237 15.745734 9.483584 11.049973 10 C 3.851413 2.892441 5.669383 1.406347 2.467419 11 C 2.834924 3.111428 6.371600 2.391990 3.829813 12 C 3.662642 2.938375 6.369669 2.406745 1.449420 13 C 5.013800 2.370152 4.133453 2.419435 2.855171 14 C 3.921318 4.123570 6.400155 2.821509 5.019271 15 C 1.745436 4.152773 7.837681 3.015299 4.310452 16 C 5.233195 1.352592 3.588132 3.734143 3.366608 17 C 6.249749 3.613817 3.610372 2.745668 3.616534 18 C 2.534640 6.245930 9.961513 4.363339 5.652063 19 C 6.540934 2.333366 2.343623 4.864352 4.393293 20 C 7.397922 4.108290 2.353728 4.133501 4.589553 21 C 5.940800 3.567610 5.813838 4.190040 1.340725 22 C 1.715843 6.005112 10.144842 5.112151 5.864788 23 C 7.495840 3.587787 1.340772 4.989368 4.890924 24 C 3.982047 7.620069 11.114139 5.148109 6.601171 25 C 7.097664 5.180849 6.301249 4.034392 2.089026 26 C 4.706724 8.722490 12.421278 6.529895 7.783243 27 C 4.968612 8.017608 11.037080 4.833376 6.602430 28 C 6.080644 9.990000 13.519638 7.444830 8.787880 29 C 6.287028 9.378310 12.253733 6.004687 7.757214 30 C 6.760103 10.285302 13.444584 7.220317 8.777135 31 C 8.191295 11.677930 14.705086 8.448419 10.014847 32 H 2.775944 2.365777 6.077555 3.304108 4.076249 33 H 3.336558 3.903164 7.419752 2.567140 2.075234 34 H 3.342417 2.315217 6.388819 3.352288 2.059571 35 H 4.387232 4.972929 6.948341 2.531348 5.200818 36 H 4.788419 3.935596 5.469957 3.112597 5.151754 37 H 3.828412 4.638683 7.093516 3.848327 5.928572 38 H 5.213356 4.583501 6.352663 0.972432 2.489903 39 H 6.456328 4.491545 4.493567 2.327629 3.852577 40 H 6.947521 2.570585 2.608059 5.835946 5.082159 41 H 8.350633 5.191191 2.597330 4.752525 5.396543 42 H 5.819458 3.141908 5.825374 4.845637 2.128204 43 H 2.452852 6.813759 11.103349 6.151746 6.680133 44 H 8.044373 6.183151 6.756157 4.635480 3.129852 45 H 4.440708 8.713821 12.665937 7.041140 8.076683 46 H 4.896764 7.383294 10.108312 3.878855 5.884654 47 H 6.781885 10.856907 14.516524 8.491927 9.724615 48 H 7.107949 9.841404 12.363939 6.144530 8.018033 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977076 2.255001 0.000000 9 N 7.611964 10.690323 12.759138 0.000000 10 C 3.201979 2.981204 4.423805 10.330229 0.000000 11 C 2.490947 4.471821 5.864109 10.044598 1.558469 12 C 3.546740 2.429837 3.603241 10.344985 1.548969 13 C 4.651246 3.361892 4.202526 11.777000 1.536031 14 C 3.033965 5.406783 6.925942 10.125866 2.553598 15 C 1.297101 4.929667 6.486096 8.868927 2.546649 16 C 5.508874 4.202350 4.384146 12.882455 2.574553 17 C 5.474620 3.648202 4.514188 12.164883 2.548105 18 C 1.379164 6.025065 7.798700 6.864969 4.409799 19 C 6.841743 5.097181 4.855253 14.181143 3.864371 20 C 6.814163 4.638021 4.972155 13.521368 3.842374 21 C 6.045341 2.199914 1.323249 12.291738 3.533649 22 C 2.313953 6.501240 7.981566 7.766924 4.790917 23 C 7.380043 5.253972 5.111452 14.447236 4.328620 24 C 2.457776 6.734958 8.664362 5.389478 5.513603 25 C 6.438963 1.321936 1.355270 11.794900 4.084962 26 C 3.735784 7.970154 9.815302 4.831764 6.816741 27 C 2.840068 6.456558 8.560063 4.832804 5.542914 28 C 4.873353 8.815507 10.740554 3.509202 7.909225 29 C 4.222728 7.469042 9.602386 3.510192 6.836680 30 C 5.068971 8.593116 10.644450 2.595227 7.918889 31 C 6.470231 9.723371 11.790362 1.159907 9.240164 32 H 3.327752 4.961737 5.978091 10.939365 2.141034 33 H 2.958288 2.719630 4.199309 9.358064 2.164170 34 H 3.984481 3.304807 3.917193 10.987688 2.197616 35 H 2.806592 5.333239 7.109627 9.343503 2.828949 36 H 4.067803 5.511715 6.830689 11.088610 2.770946 37 H 3.275215 6.411640 7.883535 10.193976 3.500335 38 H 3.767289 1.994496 4.084702 9.645620 1.934832 39 H 5.244907 3.546469 4.833625 11.460774 2.712246 40 H 7.577530 5.918598 5.380260 15.024166 4.726070 41 H 7.553703 5.223309 5.576286 13.927938 4.711129 42 H 6.370300 3.227704 2.152409 12.887416 3.924272 43 H 3.356420 7.349193 8.728588 7.731816 5.807141 44 H 7.161155 2.101088 2.150113 11.994289 4.924057 45 H 4.090989 8.427735 10.126047 5.633785 7.124798 46 H 2.470227 5.641711 7.811951 5.650901 4.739307 47 H 5.836337 9.796672 11.662139 3.491277 8.897571 48 H 4.855125 7.553013 9.740948 3.492708 7.149214 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507426 2.898750 3.870191 2.494990 0.000000 16 C 3.168595 3.087739 1.393788 3.843078 4.491977 17 C 3.564821 3.640097 1.394835 3.625699 4.911121 18 C 3.672512 4.406958 5.888875 4.292913 2.217589 19 C 4.448668 4.387792 2.448883 4.865585 5.831365 20 C 4.742545 4.799649 2.438428 4.687718 6.166933 21 C 4.829149 2.528576 3.455770 6.032740 5.411965 22 C 3.915522 4.547898 6.180640 4.770631 2.436396 23 C 5.075024 5.074528 2.792690 5.195451 6.528464 24 C 4.940210 5.517351 7.019188 5.351660 3.585572 25 C 5.612380 3.474718 4.082225 6.531047 6.171325 26 C 6.159803 6.697125 8.324839 6.588076 4.722600 27 C 5.223605 5.702478 7.005790 5.439318 4.124995 28 C 7.353192 7.809775 9.421972 7.673050 5.972283 29 C 6.584909 6.972232 8.273911 6.707070 5.509740 30 C 7.536856 7.930478 9.400803 7.725784 6.302170 31 C 8.917546 9.253791 10.702365 9.039735 7.719358 32 H 1.093467 2.822022 2.633793 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182333 2.623357 34 H 2.745627 1.089025 2.864095 4.224504 3.068257 35 H 2.166967 4.188974 3.543381 1.090504 2.754196 36 H 2.171127 4.245857 2.706123 1.092574 3.447286 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423410 2.714977 3.778765 3.754284 39 H 3.750647 3.881735 2.129997 3.627286 4.936281 40 H 5.162454 5.067567 3.424270 5.647794 6.474513 41 H 5.623015 5.708157 3.422477 5.388855 7.022409 42 H 4.986643 2.864442 3.751610 6.271701 5.565988 43 H 4.950511 5.418659 7.180141 5.814025 3.496090 44 H 6.467819 4.457815 4.880306 7.254513 7.021399 45 H 6.338982 6.915993 8.606232 6.862036 4.846489 46 H 4.579272 5.054811 6.143955 4.723270 3.723814 47 H 8.289081 8.736015 10.413638 8.629508 6.866353 48 H 7.051658 7.371425 8.509355 7.060993 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795502 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134266 2.424456 0.000000 21 C 3.507459 4.150162 6.834363 4.228053 4.783249 22 C 6.653991 7.279238 1.367493 8.009151 8.549076 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898628 7.768191 1.475716 9.252273 9.141074 25 C 4.679805 4.176716 7.309248 5.291822 4.839211 26 C 9.122451 9.132779 2.510165 10.487819 10.500058 27 C 8.070567 7.526632 2.483628 9.377292 8.904935 28 C 10.311120 10.121021 3.780564 11.669254 11.501240 29 C 9.388975 8.691867 3.763269 10.677525 10.058579 30 C 10.432031 9.925692 4.269776 11.757001 11.303118 31 C 11.779566 11.144949 5.705074 13.089547 12.511946 32 H 2.752660 3.847533 4.310250 3.981535 4.817569 33 H 4.137884 4.472837 3.614596 5.461304 5.724958 34 H 2.924116 4.162144 4.691563 4.203938 5.160138 35 H 4.569074 3.833375 4.108215 5.591182 4.990695 36 H 3.382824 3.002408 5.356050 4.169241 3.852643 37 H 4.562534 4.628506 4.322242 5.530367 5.582838 38 H 3.997688 2.875659 4.910840 5.046240 4.189728 39 H 3.350407 1.082991 6.585569 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839016 2.163343 8.900933 3.399592 1.083107 42 H 3.408170 4.635779 7.084793 4.055936 5.149451 43 H 7.571046 8.316335 2.212136 8.915899 9.573271 44 H 5.564342 4.715900 8.036205 6.059596 5.269586 45 H 9.261024 9.534268 2.740454 10.626903 10.874312 46 H 7.292825 6.555265 2.672248 8.557444 7.925264 47 H 11.250942 11.156301 4.655166 12.616705 12.534227 48 H 9.713931 8.762315 4.630496 10.948677 10.096776 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794008 8.842634 0.000000 24 C 7.836926 2.538235 9.782018 0.000000 25 C 2.090758 7.714237 5.337666 8.011797 0.000000 26 C 8.962223 3.032473 11.089386 1.400410 9.214446 27 C 7.904793 3.763390 9.719265 1.400180 7.717733 28 C 9.991598 4.412567 12.187466 2.421603 10.032144 29 C 9.051593 4.946517 10.949347 2.421762 8.671690 30 C 10.032911 5.208663 12.125521 2.794251 9.787064 31 C 11.264338 6.620026 13.397099 4.229572 10.866857 32 H 4.832397 4.221653 4.844494 5.693784 5.970318 33 H 3.239832 3.839515 6.111259 4.610116 3.884119 34 H 2.644986 4.512842 5.148847 5.949098 4.135965 35 H 6.342227 4.879194 5.738589 4.915893 6.512689 36 H 6.020580 5.792046 4.340011 6.411936 6.495233 37 H 6.910547 4.657973 5.956818 5.393545 7.551834 38 H 3.706195 5.655061 5.089513 5.584801 3.186871 39 H 4.601357 7.259720 3.369525 7.387637 4.190769 40 H 4.716427 8.514398 2.161245 9.971982 6.020270 41 H 5.589530 9.419012 2.144021 9.810761 5.315694 42 H 1.080335 6.930133 4.875690 8.206697 3.150129 43 H 7.622421 1.079864 9.812709 2.942941 8.518544 44 H 3.134926 8.552246 5.900740 8.602947 1.080376 45 H 9.178685 2.745585 11.343458 2.162023 9.655687 46 H 7.215253 4.024579 8.804365 2.146265 6.909319 47 H 10.891892 5.076200 13.183334 3.404404 10.994675 48 H 9.318795 5.884790 11.090337 3.404816 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788428 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804433 6.147611 8.073922 7.526062 8.390385 33 H 5.750898 4.818740 6.824255 6.056660 6.956150 34 H 7.015419 6.353389 8.221965 7.663003 8.508034 35 H 6.210126 4.757951 7.160877 5.938386 7.045198 36 H 7.669177 6.419503 8.737457 7.657867 8.733878 37 H 6.493480 5.652956 7.607473 6.899601 7.785976 38 H 6.944172 5.172068 7.784635 6.247474 7.483208 39 H 8.780636 6.968195 9.661163 8.040804 9.333603 40 H 11.149565 10.204529 12.379718 11.531997 12.556106 41 H 11.192479 9.447356 12.120978 10.522441 11.817575 42 H 9.263713 8.440771 10.375444 9.645344 10.549593 43 H 2.930450 4.299406 4.259052 5.300291 5.283867 44 H 9.809214 8.158438 10.519568 8.993170 10.147633 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270179 3.313877 0.000000 34 H 9.872136 2.594747 1.778499 0.000000 35 H 8.294533 3.058489 4.278973 4.728825 0.000000 36 H 10.021386 2.493458 4.742652 4.532190 1.775994 37 H 9.104905 2.475121 4.897096 4.856677 1.774472 38 H 8.649744 4.034889 2.569641 3.478567 3.478437 39 H 10.483936 4.302096 4.508546 4.618775 3.515504 40 H 13.915341 4.512843 6.141361 4.679014 6.467925 41 H 12.962893 5.792883 6.572446 6.160349 5.545457 42 H 11.829362 4.755463 3.633467 2.541230 6.740815 43 H 6.623973 5.157248 4.670315 5.287190 5.937303 44 H 11.132131 6.907463 4.774195 5.187606 7.119979 45 H 4.583851 6.829561 6.007295 7.069200 6.643079 46 H 4.598122 5.586619 4.273090 5.818228 3.955022 47 H 2.675285 8.948473 7.739547 9.080450 8.161393 48 H 2.675750 8.057729 6.506924 8.166060 6.183223 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813986 0.000000 39 H 3.143437 4.684434 2.397748 0.000000 40 H 4.979157 6.186099 6.023258 4.948233 0.000000 41 H 4.515203 6.282270 4.737421 2.494678 4.297680 42 H 6.246845 7.042600 4.523124 5.258055 4.312483 43 H 6.830867 5.624811 6.643507 8.317688 9.353762 44 H 7.182739 8.308140 3.710953 4.566126 6.818809 45 H 7.950103 6.656891 7.497092 9.292680 11.200933 46 H 5.626352 5.096736 4.213097 5.940920 9.436946 47 H 9.706059 8.494123 8.831151 10.722186 13.289962 48 H 7.927377 7.346619 6.302256 8.005883 11.860403 41 42 43 44 45 41 H 0.000000 42 H 6.046263 0.000000 43 H 10.462225 7.600864 0.000000 44 H 5.546878 4.165933 9.359522 0.000000 45 H 11.636211 9.358166 2.296384 10.332117 0.000000 46 H 8.423840 7.820420 4.765304 7.320148 4.294493 47 H 13.174188 11.229176 4.716394 11.492238 2.455404 48 H 10.457883 10.006240 6.316226 8.898980 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833520 0.0627589 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2700471961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2279191150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000004 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000428 -0.000003143 -0.000002207 2 9 0.000000369 -0.000002101 -0.000000401 3 9 -0.000000442 0.000001776 0.000000269 4 8 -0.000000378 0.000001706 0.000000444 5 7 -0.000000103 -0.000000584 0.000003041 6 7 -0.000000171 -0.000000359 -0.000001243 7 7 0.000000097 0.000000509 0.000003437 8 7 0.000000374 -0.000000797 0.000005130 9 7 -0.000000491 0.000001681 -0.000000244 10 6 0.000000005 0.000000068 0.000000294 11 6 0.000000118 -0.000000259 -0.000001683 12 6 0.000000244 -0.000001274 0.000001165 13 6 -0.000000070 0.000000611 0.000000189 14 6 -0.000000232 0.000001039 -0.000002795 15 6 0.000000300 -0.000001176 -0.000001668 16 6 0.000000267 -0.000000549 0.000000019 17 6 -0.000000382 0.000002201 0.000000365 18 6 0.000000258 -0.000001266 -0.000001551 19 6 -0.000000307 -0.000000184 -0.000000342 20 6 -0.000000484 0.000002551 0.000000542 21 6 0.000000267 -0.000001662 0.000003837 22 6 0.000000508 -0.000002964 -0.000001899 23 6 0.000000119 0.000001377 0.000000453 24 6 0.000000184 -0.000000812 -0.000001334 25 6 0.000000033 0.000000393 0.000005029 26 6 0.000000164 -0.000001477 -0.000001872 27 6 -0.000000216 0.000000810 -0.000000604 28 6 -0.000000066 -0.000001001 -0.000001485 29 6 -0.000000160 0.000001472 -0.000000376 30 6 -0.000000162 0.000000562 -0.000000797 31 6 0.000000194 0.000001481 -0.000000784 32 1 0.000000149 -0.000001347 -0.000001920 33 1 0.000000226 -0.000001288 0.000001420 34 1 0.000000364 -0.000002319 0.000000972 35 1 -0.000000395 0.000001959 -0.000002396 36 1 -0.000000362 0.000001557 -0.000002824 37 1 -0.000000155 0.000000621 -0.000004046 38 1 -0.000000102 0.000001668 0.000001732 39 1 -0.000000479 0.000003073 0.000000685 40 1 0.000000246 -0.000001109 -0.000000240 41 1 -0.000000587 0.000003809 0.000000806 42 1 0.000000401 -0.000002581 0.000003374 43 1 0.000000611 -0.000003962 -0.000002055 44 1 -0.000000164 0.000001464 0.000005890 45 1 0.000000395 -0.000002721 -0.000002212 46 1 -0.000000263 0.000001487 -0.000000390 47 1 0.000000258 -0.000001582 -0.000001793 48 1 -0.000000408 0.000002645 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000080 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 110 138 DE= 2.77D-11 DEPred=-5.24D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00304 0.00353 0.00436 0.00461 0.00622 Eigenvalues --- 0.00701 0.01011 0.01192 0.01504 0.01577 Eigenvalues --- 0.01827 0.01946 0.01998 0.02078 0.02103 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02254 0.02279 Eigenvalues --- 0.02280 0.02288 0.02291 0.02366 0.02495 Eigenvalues --- 0.02561 0.02744 0.03163 0.04163 0.04179 Eigenvalues --- 0.04986 0.05205 0.05439 0.05615 0.05639 Eigenvalues --- 0.05723 0.06020 0.06669 0.06893 0.07094 Eigenvalues --- 0.07758 0.08559 0.08759 0.09343 0.12310 Eigenvalues --- 0.14638 0.15047 0.15387 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16126 0.16176 0.16422 0.16941 Eigenvalues --- 0.17790 0.19474 0.21949 0.22099 0.22563 Eigenvalues --- 0.22803 0.23121 0.23270 0.24016 0.24262 Eigenvalues --- 0.24604 0.24866 0.24976 0.25131 0.25227 Eigenvalues --- 0.25710 0.25950 0.26545 0.26811 0.27619 Eigenvalues --- 0.28856 0.29599 0.29993 0.31465 0.32279 Eigenvalues --- 0.32787 0.33796 0.33904 0.34523 0.34536 Eigenvalues --- 0.34615 0.34695 0.34773 0.35138 0.35469 Eigenvalues --- 0.35492 0.35528 0.35628 0.35674 0.35720 Eigenvalues --- 0.35790 0.35959 0.36095 0.36398 0.36486 Eigenvalues --- 0.37390 0.40740 0.42067 0.42618 0.43000 Eigenvalues --- 0.43523 0.44212 0.45594 0.46019 0.46711 Eigenvalues --- 0.46987 0.47497 0.47632 0.47906 0.48107 Eigenvalues --- 0.48820 0.49402 0.50111 0.51917 0.52552 Eigenvalues --- 0.52654 0.53650 0.55154 0.57050 0.61851 Eigenvalues --- 0.64620 0.66076 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.67721723D-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= 3.04294785D-03 Quartic linear search produced a step of -0.72811. Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 0.00000 -0.00000 -0.00001 -0.00001 3.13980 D3 -0.00540 -0.00000 -0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 -0.00000 0.00000 -2.84103 D6 -0.75541 0.00000 0.00000 -0.00000 0.00000 -0.75541 D7 1.35832 0.00000 0.00000 -0.00000 0.00000 1.35832 D8 3.03714 -0.00000 -0.00000 0.00000 0.00000 3.03714 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00000 0.00001 -1.02875 D11 1.05700 0.00000 0.00000 0.00000 0.00001 1.05701 D12 3.12069 0.00000 0.00000 0.00000 0.00001 3.12070 D13 1.97175 0.00000 0.00000 0.00001 0.00001 1.97176 D14 -2.22567 -0.00000 0.00000 0.00001 0.00001 -2.22566 D15 -0.16199 0.00000 0.00000 0.00001 0.00001 -0.16197 D16 -0.01635 -0.00000 -0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 0.00000 -0.00000 -0.00000 -0.00000 -3.02863 D19 0.11914 0.00000 0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00001 -3.13878 D22 0.00197 -0.00000 -0.00000 0.00000 0.00000 0.00197 D23 -3.12645 -0.00000 -0.00001 -0.00000 -0.00001 -3.12645 D24 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 -0.00000 0.00000 0.00000 -0.00841 D29 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D30 -0.91781 -0.00000 -0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98441 -0.00000 0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 -0.00000 -0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22809 -0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 -0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93424 0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88846 0.00000 0.00000 0.00000 0.00000 -0.88846 D39 1.23164 -0.00000 0.00000 -0.00000 0.00000 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95949 -0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 -0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 -0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 -0.00000 0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06855 0.00000 -0.00001 0.00000 -0.00000 -3.06856 D49 0.06726 0.00000 -0.00001 0.00000 -0.00001 0.06725 D50 1.15203 -0.00000 -0.00001 0.00000 -0.00000 1.15203 D51 -1.99534 -0.00000 -0.00001 0.00000 -0.00001 -1.99535 D52 -0.96662 -0.00000 -0.00001 0.00000 -0.00000 -0.96662 D53 2.16919 -0.00000 -0.00001 0.00000 -0.00001 2.16919 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 -0.00000 0.00000 0.00000 -1.07165 D58 3.10936 -0.00000 -0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 -0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93037 -0.00000 -0.00001 0.00001 0.00000 1.93037 D64 -1.22091 -0.00000 -0.00001 0.00001 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0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00001 -0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92707 -0.00000 -0.00004 -0.00001 -0.00005 -2.92712 D90 0.21619 -0.00000 -0.00004 -0.00001 -0.00005 0.21614 D91 0.22939 -0.00000 -0.00005 -0.00002 -0.00006 0.22933 D92 -2.91054 -0.00000 -0.00005 -0.00001 -0.00006 -2.91060 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.912039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705550 2.595683 2 9 0 -3.549865 -0.990124 1.769170 3 9 0 -6.992507 -0.954774 -1.395893 4 8 0 -0.814896 0.233599 -1.268211 5 7 0 -2.115213 2.018407 0.699897 6 7 0 1.554678 -1.054362 0.250363 7 7 0 -1.846372 2.725113 -0.422556 8 7 0 -3.654795 3.571705 0.625261 9 7 0 8.629474 0.996626 -1.668677 10 6 0 -1.513365 -0.223580 -0.136424 11 6 0 -0.879282 -1.582878 0.286744 12 6 0 -1.363348 0.816523 1.001551 13 6 0 -2.998601 -0.432831 -0.467603 14 6 0 -0.818254 -2.562412 -0.889780 15 6 0 0.488377 -1.411242 0.896976 16 6 0 -3.943184 -0.800828 0.488946 17 6 0 -3.470803 -0.251723 -1.767522 18 6 0 2.657450 -0.985975 1.075778 19 6 0 -5.286571 -0.982315 0.210841 20 6 0 -4.810220 -0.423497 -2.099743 21 6 0 -3.199263 2.529239 1.301087 22 6 0 2.415494 -1.303206 2.383776 23 6 0 -5.696059 -0.785857 -1.098641 24 6 0 3.952191 -0.574306 0.499656 25 6 0 -2.796598 3.644125 -0.421166 26 6 0 5.150542 -0.725494 1.208348 27 6 0 3.987689 -0.017271 -0.784461 28 6 0 6.355408 -0.321137 0.656539 29 6 0 5.187290 0.388578 -1.347590 30 6 0 6.376825 0.239184 -0.626057 31 6 0 7.622631 0.657845 -1.202976 32 1 0 -1.531814 -1.999889 1.058738 33 1 0 -0.308644 1.079687 1.102033 34 1 0 -1.729311 0.428588 1.951053 35 1 0 -0.158118 -2.178136 -1.668080 36 1 0 -1.813815 -2.713998 -1.313572 37 1 0 -0.436528 -3.528283 -0.550788 38 1 0 -1.009721 1.181069 -1.368041 39 1 0 -2.757252 0.025033 -2.533759 40 1 0 -5.983816 -1.264670 0.989161 41 1 0 -5.164374 -0.280492 -3.113273 42 1 0 -3.607919 2.119692 2.213445 43 1 0 3.100205 -1.310111 3.218779 44 1 0 -2.865123 4.390459 -1.199307 45 1 0 5.151555 -1.173583 2.195750 46 1 0 3.060957 0.095191 -1.334446 47 1 0 7.278854 -0.442913 1.211005 48 1 0 5.206606 0.821590 -2.341241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601460 4.266525 6.292170 0.000000 5 N 5.072917 3.500404 6.084417 2.958008 0.000000 6 N 2.560173 5.326093 8.704852 3.095124 4.807504 7 N 5.961456 4.637730 6.400911 2.826079 1.353369 8 N 7.157602 4.704235 5.976153 4.774224 2.188291 9 N 9.348761 12.810241 15.745751 9.483603 11.050000 10 C 3.851415 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111423 6.371601 2.391991 3.829814 12 C 3.662647 2.938378 6.369667 2.406745 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855170 14 C 3.921316 4.123566 6.400160 2.821506 5.019270 15 C 1.745436 4.152765 7.837681 3.015304 4.310454 16 C 5.233187 1.352592 3.588132 3.734143 3.366609 17 C 6.249750 3.613817 3.610372 2.745668 3.616527 18 C 2.534641 6.245925 9.961516 4.363351 5.652072 19 C 6.540927 2.333366 2.343623 4.864352 4.393292 20 C 7.397921 4.108290 2.353728 4.133501 4.589546 21 C 5.940802 3.567624 5.813841 4.190043 1.340725 22 C 1.715843 6.005104 10.144841 5.112162 5.864799 23 C 7.495835 3.587786 1.340772 4.989368 4.890919 24 C 3.982048 7.620066 11.114147 5.148124 6.601185 25 C 7.097672 5.180854 6.301239 4.034392 2.089026 26 C 4.706722 8.722478 12.421283 6.529904 7.783232 27 C 4.968616 8.017617 11.037095 4.833402 6.602478 28 C 6.080644 9.989992 13.519646 7.444841 8.787877 29 C 6.287032 9.378320 12.253750 6.004712 7.757261 30 C 6.760105 10.285304 13.444598 7.220336 8.777158 31 C 8.191297 11.677933 14.705102 8.448438 10.014872 32 H 2.775942 2.365770 6.077553 3.304108 4.076251 33 H 3.336568 3.903166 7.419750 2.567141 2.075235 34 H 3.342420 2.315220 6.388816 3.352288 2.059571 35 H 4.387231 4.972927 6.948350 2.531347 5.200818 36 H 4.788417 3.935595 5.469963 3.112591 5.151752 37 H 3.828410 4.638677 7.093519 3.848326 5.928572 38 H 5.213362 4.583504 6.352664 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327629 3.852568 40 H 6.947510 2.570584 2.608060 5.835946 5.082160 41 H 8.350634 5.191191 2.597330 4.752526 5.396534 42 H 5.819457 3.141928 5.825385 4.845642 2.128205 43 H 2.452851 6.813750 11.103347 6.151759 6.680149 44 H 8.044382 6.183154 6.756142 4.635479 3.129852 45 H 4.440705 8.713802 12.665939 7.041145 8.076651 46 H 4.896770 7.383313 10.108331 3.878890 5.884731 47 H 6.781883 10.856894 14.516530 8.491935 9.724599 48 H 7.107954 9.841421 12.363960 6.144559 8.018100 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977081 2.255001 0.000000 9 N 7.611965 10.690362 12.759172 0.000000 10 C 3.201983 2.981200 4.423807 10.330241 0.000000 11 C 2.490947 4.471818 5.864111 10.044599 1.558469 12 C 3.546742 2.429837 3.603241 10.345002 1.548969 13 C 4.651250 3.361885 4.202529 11.777014 1.536031 14 C 3.033966 5.406778 6.925944 10.125858 2.553598 15 C 1.297101 4.929671 6.486098 8.868927 2.546650 16 C 5.508874 4.202346 4.384153 12.882465 2.574553 17 C 5.474629 3.648187 4.514185 12.164903 2.548105 18 C 1.379164 6.025081 7.798709 6.864970 4.409805 19 C 6.841743 5.097174 4.855259 14.181154 3.864371 20 C 6.814171 4.638005 4.972151 13.521389 3.842374 21 C 6.045343 2.199915 1.323249 12.291763 3.533652 22 C 2.313953 6.501258 7.981575 7.766927 4.790922 23 C 7.380048 5.253960 5.111452 14.447252 4.328620 24 C 2.457776 6.734981 8.664376 5.389479 5.513611 25 C 6.438971 1.321936 1.355270 11.794943 4.084961 26 C 3.735789 7.970153 9.815287 4.831764 6.816742 27 C 2.840063 6.456618 8.560118 4.832805 5.542933 28 C 4.873357 8.815514 10.740548 3.509203 7.909229 29 C 4.222724 7.469102 9.602443 3.510192 6.836698 30 C 5.068971 8.593150 10.644477 2.595228 7.918900 31 C 6.470232 9.723408 11.790393 1.159907 9.240176 32 H 3.327751 4.961736 5.978094 10.939364 2.141034 33 H 2.958290 2.719633 4.199308 9.358082 2.164170 34 H 3.984479 3.304807 3.917192 10.987700 2.197616 35 H 2.806592 5.333234 7.109629 9.343495 2.828949 36 H 4.067804 5.511706 6.830691 11.088603 2.770944 37 H 3.275215 6.411635 7.883537 10.193963 3.500334 38 H 3.767297 1.994492 4.084704 9.645646 1.934832 39 H 5.244919 3.546451 4.833619 11.460798 2.712246 40 H 7.577529 5.918594 5.380268 15.024174 4.726070 41 H 7.553714 5.223290 5.576279 13.927963 4.711129 42 H 6.370300 3.227705 2.152409 12.887433 3.924279 43 H 3.356420 7.349216 8.728602 7.731823 5.807148 44 H 7.161164 2.101088 2.150113 11.994340 4.924055 45 H 4.090998 8.427713 10.126006 5.633784 7.124795 46 H 2.470216 5.641801 7.812038 5.650901 4.739335 47 H 5.836342 9.796665 11.662115 3.491277 8.897571 48 H 4.855119 7.553095 9.741031 3.492708 7.149238 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168593 3.087740 1.393788 3.843078 4.491973 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672512 4.406964 5.888880 4.292912 2.217589 19 C 4.448667 4.387792 2.448883 4.865587 5.831363 20 C 4.742547 4.799645 2.438428 4.687725 6.166936 21 C 4.829152 2.528576 3.455776 6.032745 5.411967 22 C 3.915522 4.547906 6.180643 4.770628 2.436396 23 C 5.075024 5.074526 2.792690 5.195455 6.528464 24 C 4.940211 5.517360 7.019196 5.351657 3.585572 25 C 5.612380 3.474718 4.082221 6.531045 6.171329 26 C 6.159808 6.697114 8.324841 6.588090 4.722603 27 C 5.223602 5.702512 7.005807 5.439294 4.124993 28 C 7.353196 7.809770 9.421977 7.673060 5.972286 29 C 6.584906 6.972264 8.273929 6.707048 5.509738 30 C 7.536857 7.930492 9.400815 7.725778 6.302170 31 C 8.917547 9.253807 10.702379 9.039728 7.719359 32 H 1.093467 2.822025 2.633791 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745627 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188972 3.543385 1.090504 2.754196 36 H 2.171127 4.245856 2.706124 1.092575 3.447286 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224086 2.423409 2.714978 3.778762 3.754288 39 H 3.750651 3.881731 2.129997 3.627293 4.936288 40 H 5.162451 5.067567 3.424270 5.647794 6.474508 41 H 5.623019 5.708153 3.422477 5.388863 7.022414 42 H 4.986648 2.864443 3.751621 6.271709 5.565988 43 H 4.950511 5.418670 7.180144 5.814021 3.496090 44 H 6.467818 4.457816 4.880300 7.254508 7.021403 45 H 6.338993 6.915967 8.606231 6.862067 4.846496 46 H 4.579264 5.054867 6.143978 4.723226 3.723809 47 H 8.289087 8.736000 10.413640 8.629526 6.866356 48 H 7.051652 7.371471 8.509377 7.060959 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507468 4.150162 6.834368 4.228061 4.783249 22 C 6.653987 7.279244 1.367493 8.009147 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898630 7.768204 1.475717 9.252276 9.141086 25 C 4.679805 4.176704 7.309263 5.291819 4.839198 26 C 9.122448 9.132790 2.510165 10.487817 10.500068 27 C 8.070580 7.526651 2.483628 9.377304 8.904953 28 C 10.311120 10.121034 3.780564 11.669254 11.501253 29 C 9.388988 8.691888 3.763270 10.677539 10.058599 30 C 10.432039 9.925710 4.269778 11.757009 11.303135 31 C 11.779575 11.144968 5.705075 13.089557 12.511965 32 H 2.752656 3.847533 4.310249 3.981531 4.817568 33 H 4.137884 4.472835 3.614605 5.461303 5.724955 34 H 2.924115 4.162141 4.691564 4.203936 5.160135 35 H 4.569076 3.833385 4.108215 5.591187 4.990706 36 H 3.382825 3.002412 5.356050 4.169245 3.852649 37 H 4.562531 4.628511 4.322239 5.530366 5.582843 38 H 3.997690 2.875658 4.910853 5.046242 4.189727 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408187 4.635786 7.084794 4.055952 5.149459 43 H 7.571042 8.316342 2.212137 8.915894 9.573275 44 H 5.564339 4.715885 8.036223 6.059590 5.269569 45 H 9.261015 9.534276 2.740455 10.626897 10.874321 46 H 7.292846 6.555288 2.672249 8.557463 7.925286 47 H 11.250937 11.156312 4.655166 12.616703 12.534238 48 H 9.713951 8.762339 4.630496 10.948697 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794012 8.842634 0.000000 24 C 7.836936 2.538236 9.782026 0.000000 25 C 2.090758 7.714253 5.337657 8.011818 0.000000 26 C 8.962205 3.032469 11.089391 1.400410 9.214441 27 C 7.904840 3.763396 9.719280 1.400180 7.717795 28 C 9.991588 4.412565 12.187473 2.421603 10.032147 29 C 9.051640 4.946522 10.949364 2.421763 8.671754 30 C 10.032930 5.208666 12.125534 2.794252 9.787099 31 C 11.264361 6.620029 13.397114 4.229573 10.866896 32 H 4.832403 4.221651 4.844491 5.693783 5.970318 33 H 3.239830 3.839528 6.111257 4.610127 3.884121 34 H 2.644985 4.512846 5.148844 5.949102 4.135965 35 H 6.342231 4.879192 5.738597 4.915891 6.512687 36 H 6.020585 5.792044 4.340017 6.411933 6.495228 37 H 6.910551 4.657968 5.956820 5.393539 7.551832 38 H 3.706198 5.655073 5.089513 5.584819 3.186871 39 H 4.601355 7.259729 3.369525 7.387654 4.190754 40 H 4.716437 8.514390 2.161245 9.971982 6.020270 41 H 5.589528 9.419018 2.144021 9.810776 5.315677 42 H 1.080335 6.930133 4.875701 8.206702 3.150129 43 H 7.622430 1.079864 9.812707 2.942944 8.518565 44 H 3.134926 8.552264 5.900727 8.602973 1.080376 45 H 9.178642 2.745576 11.343460 2.162023 9.655657 46 H 7.215330 4.024588 8.804385 2.146265 6.909412 47 H 10.891865 5.076196 13.183339 3.404404 10.994662 48 H 9.318865 5.884798 11.090358 3.404816 8.700843 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073924 7.526058 8.390385 33 H 5.750886 4.818781 6.824249 6.056697 6.956165 34 H 7.015404 6.353418 8.221955 7.663030 8.508044 35 H 6.210143 4.757923 7.160888 5.938360 7.045192 36 H 7.669191 6.419481 8.737467 7.657846 8.733873 37 H 6.493500 5.652920 7.607485 6.899567 7.785965 38 H 6.944177 5.172106 7.784643 6.247512 7.483231 39 H 8.780652 6.968217 9.661180 8.040827 9.333624 40 H 11.149559 10.204540 12.379715 11.532009 12.556111 41 H 11.192494 9.447375 12.120995 10.522464 11.817596 42 H 9.263689 8.440811 10.375427 9.645383 10.549606 43 H 2.930442 4.299418 4.259048 5.300301 5.283873 44 H 9.809213 8.158505 10.519577 8.993242 10.147675 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270196 3.313881 0.000000 34 H 9.872147 2.594751 1.778499 0.000000 35 H 8.294526 3.058488 4.278971 4.728824 0.000000 36 H 10.021380 2.493458 4.742650 4.532192 1.775994 37 H 9.104892 2.475119 4.897097 4.856678 1.774472 38 H 8.649769 4.034890 2.569641 3.478566 3.478435 39 H 10.483959 4.302098 4.508543 4.618772 3.515516 40 H 13.915348 4.512838 6.141361 4.679013 6.467928 41 H 12.962917 5.792884 6.572443 6.160345 5.545470 42 H 11.829377 4.755471 3.633464 2.541230 6.740822 43 H 6.623979 5.157245 4.670332 5.287195 5.937300 44 H 11.132179 6.907462 4.774197 5.187606 7.119976 45 H 4.583850 6.829568 6.007264 7.069169 6.643112 46 H 4.598122 5.586613 4.273158 5.818276 3.954968 47 H 2.675286 8.948476 7.739529 9.080431 8.161414 48 H 2.675750 8.057723 6.506976 8.166099 6.183183 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813985 0.000000 39 H 3.143441 4.684441 2.397745 0.000000 40 H 4.979160 6.186096 6.023260 4.948233 0.000000 41 H 4.515210 6.282277 4.737419 2.494678 4.297680 42 H 6.246857 7.042608 4.523128 5.258058 4.312501 43 H 6.830864 5.624803 6.643522 8.317698 9.353753 44 H 7.182730 8.308136 3.710953 4.566107 6.818806 45 H 7.950132 6.656933 7.497087 9.292694 11.200921 46 H 5.626311 5.096674 4.213156 5.940945 9.436964 47 H 9.706077 8.494147 8.831153 10.722203 13.289955 48 H 7.927344 7.346569 6.302306 8.005910 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046268 0.000000 43 H 10.462231 7.600866 0.000000 44 H 5.546855 4.165933 9.359547 0.000000 45 H 11.636225 9.358117 2.296359 10.332091 0.000000 46 H 8.423861 7.820489 4.765320 7.320248 4.294493 47 H 13.174205 11.229142 4.716385 11.492230 2.455402 48 H 10.457908 10.006301 6.316240 8.899081 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691408058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270127614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3342 2933. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000003175 -0.000002134 2 9 0.000000365 -0.000002111 -0.000000388 3 9 -0.000000334 0.000001780 0.000000297 4 8 -0.000000280 0.000001673 0.000000541 5 7 0.000000167 -0.000000671 0.000002958 6 7 -0.000000034 -0.000000445 -0.000001417 7 7 0.000000015 0.000000571 0.000003649 8 7 0.000000298 -0.000000668 0.000005135 9 7 -0.000000296 0.000001769 -0.000000334 10 6 -0.000000048 0.000000115 0.000000119 11 6 0.000000056 -0.000000298 -0.000001652 12 6 0.000000208 -0.000001273 0.000001286 13 6 -0.000000094 0.000000638 0.000000238 14 6 -0.000000225 0.000001029 -0.000002770 15 6 0.000000217 -0.000001242 -0.000001679 16 6 0.000000185 -0.000000492 -0.000000088 17 6 -0.000000341 0.000002097 0.000000409 18 6 0.000000270 -0.000001460 -0.000001530 19 6 -0.000000121 -0.000000197 -0.000000172 20 6 -0.000000416 0.000002589 0.000000532 21 6 0.000000163 -0.000001658 0.000003749 22 6 0.000000380 -0.000002722 -0.000001888 23 6 -0.000000121 0.000001370 0.000000340 24 6 0.000000079 -0.000000686 -0.000001339 25 6 0.000000045 0.000000376 0.000004945 26 6 0.000000244 -0.000001708 -0.000001864 27 6 -0.000000192 0.000001008 -0.000000574 28 6 0.000000101 -0.000000863 -0.000001646 29 6 -0.000000129 0.000001485 -0.000000370 30 6 -0.000000024 0.000000568 -0.000000785 31 6 -0.000000289 0.000001294 -0.000000563 32 1 0.000000146 -0.000001256 -0.000001957 33 1 0.000000233 -0.000001322 0.000001419 34 1 0.000000401 -0.000002326 0.000000985 35 1 -0.000000374 0.000001963 -0.000002436 36 1 -0.000000330 0.000001565 -0.000002806 37 1 -0.000000157 0.000000625 -0.000004037 38 1 -0.000000169 0.000001622 0.000001712 39 1 -0.000000504 0.000003064 0.000000678 40 1 0.000000196 -0.000001097 -0.000000251 41 1 -0.000000590 0.000003801 0.000000784 42 1 0.000000439 -0.000002625 0.000003387 43 1 0.000000591 -0.000003913 -0.000002050 44 1 -0.000000153 0.000001459 0.000005924 45 1 0.000000403 -0.000002795 -0.000002268 46 1 -0.000000262 0.000001506 -0.000000370 47 1 0.000000212 -0.000001640 -0.000001828 48 1 -0.000000432 0.000002677 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000054 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 110 139 DE= -2.05D-11 DEPred=-1.91D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00307 0.00360 0.00441 0.00499 0.00645 Eigenvalues --- 0.00744 0.01011 0.01194 0.01506 0.01580 Eigenvalues --- 0.01827 0.01944 0.01998 0.02078 0.02103 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02229 0.02251 0.02254 0.02279 Eigenvalues --- 0.02280 0.02289 0.02295 0.02366 0.02495 Eigenvalues --- 0.02562 0.02744 0.03140 0.04163 0.04190 Eigenvalues --- 0.04984 0.05205 0.05435 0.05615 0.05636 Eigenvalues --- 0.05720 0.06022 0.06667 0.06898 0.07094 Eigenvalues --- 0.07760 0.08570 0.08759 0.09343 0.12307 Eigenvalues --- 0.14638 0.15061 0.15387 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16127 0.16176 0.16423 0.16936 Eigenvalues --- 0.17784 0.19474 0.21948 0.22096 0.22547 Eigenvalues --- 0.22803 0.23122 0.23275 0.24015 0.24269 Eigenvalues --- 0.24603 0.24866 0.24974 0.25132 0.25209 Eigenvalues --- 0.25710 0.25951 0.26545 0.26814 0.27619 Eigenvalues --- 0.28856 0.29608 0.29992 0.31468 0.32284 Eigenvalues --- 0.32788 0.33796 0.33900 0.34522 0.34536 Eigenvalues --- 0.34615 0.34695 0.34773 0.35138 0.35470 Eigenvalues --- 0.35492 0.35529 0.35628 0.35674 0.35719 Eigenvalues --- 0.35791 0.35962 0.36095 0.36398 0.36487 Eigenvalues --- 0.37355 0.40756 0.42054 0.42623 0.43000 Eigenvalues --- 0.43525 0.44242 0.45621 0.46022 0.46713 Eigenvalues --- 0.46991 0.47517 0.47638 0.47910 0.48113 Eigenvalues --- 0.48889 0.49402 0.50103 0.51915 0.52569 Eigenvalues --- 0.52744 0.53657 0.55152 0.57084 0.61868 Eigenvalues --- 0.64667 0.66089 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.38527427D-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= 3.06937339D-03 Quartic linear search produced a step of -0.26685. Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 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2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.663331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705540 2.595686 2 9 0 -3.549863 -0.990133 1.769168 3 9 0 -6.992507 -0.954776 -1.395892 4 8 0 -0.814895 0.233599 -1.268210 5 7 0 -2.115216 2.018406 0.699895 6 7 0 1.554679 -1.054361 0.250364 7 7 0 -1.846371 2.725113 -0.422557 8 7 0 -3.654801 3.571700 0.625251 9 7 0 8.629478 0.996616 -1.668680 10 6 0 -1.513365 -0.223580 -0.136423 11 6 0 -0.879282 -1.582878 0.286747 12 6 0 -1.363350 0.816524 1.001551 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818254 -2.562413 -0.889775 15 6 0 0.488378 -1.411240 0.896978 16 6 0 -3.943182 -0.800833 0.488946 17 6 0 -3.470804 -0.251720 -1.767521 18 6 0 2.657451 -0.985970 1.075779 19 6 0 -5.286570 -0.982321 0.210841 20 6 0 -4.810220 -0.423493 -2.099741 21 6 0 -3.199270 2.529235 1.301080 22 6 0 2.415494 -1.303195 2.383779 23 6 0 -5.696059 -0.785858 -1.098640 24 6 0 3.952191 -0.574304 0.499656 25 6 0 -2.796600 3.644123 -0.421172 26 6 0 5.150544 -0.725507 1.208341 27 6 0 3.987688 -0.017254 -0.784454 28 6 0 6.355412 -0.321153 0.656532 29 6 0 5.187290 0.388592 -1.347584 30 6 0 6.376826 0.239181 -0.626058 31 6 0 7.622633 0.657839 -1.202978 32 1 0 -1.531813 -1.999887 1.058742 33 1 0 -0.308647 1.079689 1.102035 34 1 0 -1.729314 0.428589 1.951053 35 1 0 -0.158118 -2.178139 -1.668076 36 1 0 -1.813814 -2.714000 -1.313567 37 1 0 -0.436528 -3.528284 -0.550782 38 1 0 -1.009718 1.181070 -1.368039 39 1 0 -2.757253 0.025040 -2.533757 40 1 0 -5.983813 -1.264679 0.989160 41 1 0 -5.164375 -0.280485 -3.113271 42 1 0 -3.607929 2.119688 2.213435 43 1 0 3.100205 -1.310094 3.218782 44 1 0 -2.865123 4.390456 -1.199313 45 1 0 5.151558 -1.173609 2.195738 46 1 0 3.060955 0.095219 -1.334435 47 1 0 7.278858 -0.442942 1.210992 48 1 0 5.206604 0.821614 -2.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072913 3.500410 6.084415 2.958007 0.000000 6 N 2.560173 5.326090 8.704853 3.095124 4.807505 7 N 5.961450 4.637736 6.400912 2.826078 1.353370 8 N 7.157599 4.704241 5.976143 4.774220 2.188291 9 N 9.348760 12.810242 15.745753 9.483604 11.050006 10 C 3.851414 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111418 6.371601 2.391991 3.829813 12 C 3.662644 2.938381 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921318 4.123559 6.400160 2.821508 5.019270 15 C 1.745436 4.152762 7.837681 3.015303 4.310454 16 C 5.233185 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245922 9.961516 4.363350 5.652071 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589541 21 C 5.940800 3.567629 5.813832 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112159 5.864796 23 C 7.495835 3.587786 1.340772 4.989369 4.890917 24 C 3.982048 7.620065 11.114147 5.148123 6.601187 25 C 7.097667 5.180861 6.301236 4.034389 2.089026 26 C 4.706723 8.722479 12.421283 6.529905 7.783241 27 C 4.968615 8.017615 11.037095 4.833399 6.602472 28 C 6.080644 9.989993 13.519646 7.444842 8.787886 29 C 6.287031 9.378319 12.253751 6.004711 7.757258 30 C 6.760105 10.285304 13.444599 7.220336 8.777162 31 C 8.191297 11.677933 14.705103 8.448439 10.014877 32 H 2.775942 2.365763 6.077554 3.304109 4.076250 33 H 3.336563 3.903167 7.419749 2.567141 2.075235 34 H 3.342417 2.315222 6.388813 3.352288 2.059572 35 H 4.387232 4.972921 6.948350 2.531349 5.200818 36 H 4.788418 3.935586 5.469963 3.112593 5.151751 37 H 3.828413 4.638667 7.093519 3.848328 5.928571 38 H 5.213357 4.583506 6.352667 0.972432 2.489901 39 H 6.456333 4.491545 4.493568 2.327630 3.852561 40 H 6.947508 2.570584 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597330 4.752527 5.396527 42 H 5.819457 3.141932 5.825371 4.845639 2.128205 43 H 2.452851 6.813747 11.103346 6.151755 6.680144 44 H 8.044377 6.183162 6.756141 4.635476 3.129852 45 H 4.440705 8.713803 12.665939 7.041146 8.076665 46 H 4.896769 7.383309 10.108331 3.878885 5.884716 47 H 6.781883 10.856895 14.516531 8.491937 9.724612 48 H 7.107953 9.841419 12.363961 6.144558 8.018092 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611965 10.690366 12.759180 0.000000 10 C 3.201983 2.981200 4.423805 10.330244 0.000000 11 C 2.490947 4.471818 5.864108 10.044600 1.558469 12 C 3.546743 2.429837 3.603241 10.345007 1.548969 13 C 4.651250 3.361886 4.202524 11.777016 1.536031 14 C 3.033966 5.406779 6.925941 10.125858 2.553598 15 C 1.297101 4.929669 6.486098 8.868928 2.546650 16 C 5.508873 4.202351 4.384152 12.882467 2.574553 17 C 5.474630 3.648184 4.514173 12.164905 2.548105 18 C 1.379164 6.025078 7.798709 6.864970 4.409804 19 C 6.841743 5.097179 4.855256 14.181156 3.864371 20 C 6.814172 4.638003 4.972137 13.521391 3.842375 21 C 6.045345 2.199915 1.323249 12.291772 3.533650 22 C 2.313953 6.501252 7.981573 7.766926 4.790920 23 C 7.380048 5.253961 5.111443 14.447254 4.328620 24 C 2.457777 6.734980 8.664379 5.389478 5.513611 25 C 6.438970 1.321936 1.355270 11.794948 4.084960 26 C 3.735788 7.970159 9.815299 4.831764 6.816744 27 C 2.840065 6.456608 8.560111 4.832805 5.542932 28 C 4.873356 8.815521 10.740561 3.509202 7.909231 29 C 4.222726 7.469096 9.602439 3.510193 6.836698 30 C 5.068971 8.593151 10.644483 2.595227 7.918902 31 C 6.470232 9.723411 11.790400 1.159907 9.240178 32 H 3.327751 4.961736 5.978092 10.939364 2.141034 33 H 2.958293 2.719631 4.199309 9.358089 2.164170 34 H 3.984482 3.304807 3.917193 10.987706 2.197616 35 H 2.806593 5.333235 7.109627 9.343495 2.828950 36 H 4.067804 5.511707 6.830687 11.088604 2.770944 37 H 3.275215 6.411636 7.883534 10.193962 3.500334 38 H 3.767295 1.994491 4.084701 9.645646 1.934833 39 H 5.244921 3.546444 4.833603 11.460801 2.712246 40 H 7.577527 5.918599 5.380269 15.024175 4.726070 41 H 7.553716 5.223286 5.576261 13.927965 4.711129 42 H 6.370303 3.227705 2.152409 12.887444 3.924276 43 H 3.356420 7.349208 8.728598 7.731821 5.807145 44 H 7.161163 2.101088 2.150113 11.994344 4.924054 45 H 4.090995 8.427723 10.126024 5.633784 7.124797 46 H 2.470221 5.641783 7.812021 5.650901 4.739332 47 H 5.836340 9.796676 11.662133 3.491276 8.897574 48 H 4.855121 7.553084 9.741021 3.492709 7.149237 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491972 17 C 3.564826 3.640091 1.394835 3.625709 4.911126 18 C 3.672512 4.406964 5.888880 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831362 20 C 4.742550 4.799643 2.438428 4.687728 6.166937 21 C 4.829150 2.528576 3.455770 6.032742 5.411967 22 C 3.915522 4.547903 6.180641 4.770630 2.436396 23 C 5.075025 5.074524 2.792690 5.195455 6.528465 24 C 4.940211 5.517362 7.019196 5.351658 3.585572 25 C 5.612378 3.474717 4.082219 6.531044 6.171328 26 C 6.159807 6.697122 8.324842 6.588085 4.722602 27 C 5.223604 5.702509 7.005806 5.439301 4.124995 28 C 7.353195 7.809778 9.421979 7.673056 5.972285 29 C 6.584908 6.972263 8.273929 6.707054 5.509740 30 C 7.536857 7.930496 9.400816 7.725779 6.302171 31 C 8.917547 9.253812 10.702380 9.039728 7.719359 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182334 2.623361 34 H 2.745627 1.089025 2.864093 4.224504 3.068257 35 H 2.166967 4.188974 3.543384 1.090504 2.754196 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778765 3.754286 39 H 3.750656 3.881728 2.129997 3.627301 4.936291 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986646 2.864443 3.751614 6.271705 5.565990 43 H 4.950511 5.418666 7.180143 5.814023 3.496090 44 H 6.467817 4.457815 4.880299 7.254507 7.021401 45 H 6.338989 6.915978 8.606232 6.862057 4.846493 46 H 4.579269 5.054858 6.143976 4.723240 3.723812 47 H 8.289085 8.736011 10.413642 8.629519 6.866355 48 H 7.051656 7.371466 8.509377 7.060968 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150151 6.834369 4.228057 4.783236 22 C 6.653985 7.279244 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898630 7.768205 1.475717 9.252275 9.141087 25 C 4.679807 4.176696 7.309261 5.291821 4.839190 26 C 9.122448 9.132791 2.510165 10.487817 10.500069 27 C 8.070579 7.526652 2.483628 9.377304 8.904954 28 C 10.311121 10.121035 3.780564 11.669255 11.501254 29 C 9.388988 8.691889 3.763270 10.677539 10.058600 30 C 10.432039 9.925711 4.269777 11.757010 11.303137 31 C 11.779576 11.144970 5.705075 13.089558 12.511967 32 H 2.752653 3.847536 4.310249 3.981529 4.817571 33 H 4.137885 4.472833 3.614605 5.461303 5.724954 34 H 2.924115 4.162138 4.691566 4.203935 5.160132 35 H 4.569073 3.833388 4.108216 5.591183 4.990709 36 H 3.382819 3.002418 5.356050 4.169240 3.852654 37 H 4.562527 4.628516 4.322241 5.530362 5.582848 38 H 3.997692 2.875659 4.910849 5.046245 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408182 4.635773 7.084798 4.055944 5.149444 43 H 7.571040 8.316341 2.212137 8.915892 9.573274 44 H 5.564343 4.715878 8.036219 6.059593 5.269562 45 H 9.261015 9.534277 2.740454 10.626897 10.874321 46 H 7.292843 6.555288 2.672249 8.557461 7.925286 47 H 11.250939 11.156314 4.655166 12.616704 12.534239 48 H 9.713950 8.762340 4.630496 10.948697 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794002 8.842633 0.000000 24 C 7.836940 2.538235 9.782026 0.000000 25 C 2.090758 7.714248 5.337655 8.011818 0.000000 26 C 8.962217 3.032470 11.089391 1.400410 9.214449 27 C 7.904835 3.763394 9.719280 1.400180 7.717785 28 C 9.991601 4.412566 12.187474 2.421603 10.032157 29 C 9.051638 4.946521 10.949364 2.421763 8.671748 30 C 10.032937 5.208665 12.125535 2.794252 9.787101 31 C 11.264369 6.620029 13.397115 4.229572 10.866900 32 H 4.832400 4.221651 4.844492 5.693783 5.970316 33 H 3.239831 3.839524 6.111256 4.610129 3.884120 34 H 2.644985 4.512844 5.148842 5.949105 4.135965 35 H 6.342228 4.879194 5.738596 4.915892 6.512686 36 H 6.020580 5.792045 4.340017 6.411934 6.495226 37 H 6.910548 4.657971 5.956821 5.393540 7.551831 38 H 3.706195 5.655067 5.089516 5.584815 3.186869 39 H 4.601342 7.259730 3.369525 7.387655 4.190742 40 H 4.716436 8.514388 2.161245 9.971982 6.020274 41 H 5.589513 9.419019 2.144021 9.810778 5.315665 42 H 1.080335 6.930135 4.875688 8.206707 3.150129 43 H 7.622428 1.079864 9.812707 2.942943 8.518558 44 H 3.134926 8.552258 5.900725 8.602971 1.080376 45 H 9.178660 2.745578 11.343460 2.162023 9.655671 46 H 7.215316 4.024586 8.804384 2.146265 6.909393 47 H 10.891883 5.076197 13.183340 3.404404 10.994677 48 H 9.318858 5.884796 11.090359 3.404816 8.700831 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750895 4.818777 6.824258 6.056696 6.956170 34 H 7.015412 6.353415 8.221964 7.663029 8.508049 35 H 6.210138 4.757932 7.160884 5.938367 7.045193 36 H 7.669186 6.419488 8.737463 7.657852 8.733874 37 H 6.493492 5.652929 7.607479 6.899575 7.785965 38 H 6.944177 5.172099 7.784644 6.247507 7.483230 39 H 8.780654 6.968219 9.661182 8.040829 9.333626 40 H 11.149559 10.204539 12.379715 11.532009 12.556112 41 H 11.192495 9.447377 12.120996 10.522466 11.817598 42 H 9.263703 8.440809 10.375443 9.645384 10.549614 43 H 2.930444 4.299414 4.259050 5.300298 5.283871 44 H 9.809220 8.158494 10.519585 8.993234 10.147676 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270202 3.313880 0.000000 34 H 9.872152 2.594749 1.778499 0.000000 35 H 8.294527 3.058488 4.278974 4.728825 0.000000 36 H 10.021381 2.493458 4.742651 4.532190 1.775994 37 H 9.104892 2.475119 4.897098 4.856678 1.774472 38 H 8.649769 4.034890 2.569638 3.478565 3.478438 39 H 10.483961 4.302102 4.508541 4.618769 3.515523 40 H 13.915349 4.512835 6.141361 4.679012 6.467924 41 H 12.962918 5.792887 6.572440 6.160341 5.545475 42 H 11.829387 4.755468 3.633466 2.541231 6.740819 43 H 6.623978 5.157245 4.670327 5.287193 5.937302 44 H 11.132182 6.907460 4.774196 5.187606 7.119975 45 H 4.583850 6.829564 6.007277 7.069181 6.643102 46 H 4.598122 5.586616 4.273146 5.818268 3.954985 47 H 2.675286 8.948474 7.739542 9.080442 8.161407 48 H 2.675750 8.057726 6.506971 8.166096 6.183195 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143451 4.684450 2.397745 0.000000 40 H 4.979153 6.186090 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737421 2.494678 4.297680 42 H 6.246850 7.042604 4.523125 5.258045 4.312496 43 H 6.830866 5.624808 6.643515 8.317698 9.353751 44 H 7.182729 8.308135 3.710951 4.566095 6.818812 45 H 7.950122 6.656919 7.497089 9.292695 11.200921 46 H 5.626325 5.096692 4.213143 5.940946 9.436962 47 H 9.706070 8.494137 8.831155 10.722205 13.289955 48 H 7.927354 7.346581 6.302299 8.005911 11.860420 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546844 4.165933 9.359539 0.000000 45 H 11.636225 9.358138 2.296367 10.332104 0.000000 46 H 8.423863 7.820477 4.765315 7.320226 4.294493 47 H 13.174206 11.229163 4.716388 11.492244 2.455403 48 H 10.457910 10.006297 6.316236 8.899067 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693730545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272449930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3024 2458. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000479 -0.000003199 -0.000002099 2 9 0.000000329 -0.000002066 -0.000000374 3 9 -0.000000305 0.000001768 0.000000302 4 8 -0.000000279 0.000001509 0.000000535 5 7 0.000000202 -0.000000770 0.000002985 6 7 0.000000015 -0.000000397 -0.000001413 7 7 -0.000000088 0.000000465 0.000003671 8 7 0.000000280 -0.000000675 0.000005084 9 7 -0.000000399 0.000001787 -0.000000309 10 6 0.000000008 0.000000129 0.000000143 11 6 0.000000039 -0.000000344 -0.000001640 12 6 0.000000196 -0.000001223 0.000001341 13 6 -0.000000077 0.000000598 0.000000145 14 6 -0.000000230 0.000001055 -0.000002783 15 6 0.000000187 -0.000001075 -0.000001692 16 6 0.000000108 -0.000000550 -0.000000107 17 6 -0.000000325 0.000002133 0.000000467 18 6 0.000000221 -0.000001369 -0.000001570 19 6 -0.000000030 -0.000000158 -0.000000097 20 6 -0.000000421 0.000002548 0.000000529 21 6 0.000000278 -0.000001558 0.000003735 22 6 0.000000447 -0.000002895 -0.000001927 23 6 -0.000000158 0.000001401 0.000000298 24 6 0.000000079 -0.000000694 -0.000001346 25 6 -0.000000017 0.000000536 0.000005017 26 6 0.000000202 -0.000001605 -0.000001791 27 6 -0.000000184 0.000000861 -0.000000626 28 6 0.000000066 -0.000000918 -0.000001366 29 6 -0.000000331 0.000001427 -0.000000487 30 6 -0.000000183 0.000000566 -0.000000782 31 6 0.000000106 0.000001364 -0.000000711 32 1 0.000000161 -0.000001260 -0.000001976 33 1 0.000000231 -0.000001329 0.000001441 34 1 0.000000395 -0.000002312 0.000000966 35 1 -0.000000357 0.000001979 -0.000002466 36 1 -0.000000315 0.000001572 -0.000002800 37 1 -0.000000160 0.000000633 -0.000004037 38 1 -0.000000226 0.000001628 0.000001715 39 1 -0.000000475 0.000003040 0.000000663 40 1 0.000000182 -0.000001087 -0.000000252 41 1 -0.000000591 0.000003780 0.000000766 42 1 0.000000471 -0.000002604 0.000003370 43 1 0.000000612 -0.000003963 -0.000002057 44 1 -0.000000147 0.000001457 0.000005915 45 1 0.000000394 -0.000002705 -0.000002246 46 1 -0.000000227 0.000001438 -0.000000395 47 1 0.000000241 -0.000001544 -0.000001782 48 1 -0.000000407 0.000002626 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000073 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 110 140 DE= 3.64D-11 DEPred=-1.66D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00323 0.00438 0.00500 0.00607 Eigenvalues --- 0.00725 0.01017 0.01190 0.01502 0.01573 Eigenvalues --- 0.01831 0.01963 0.01998 0.02084 0.02104 Eigenvalues --- 0.02151 0.02169 0.02197 0.02203 0.02210 Eigenvalues --- 0.02213 0.02228 0.02250 0.02254 0.02278 Eigenvalues --- 0.02281 0.02285 0.02292 0.02369 0.02496 Eigenvalues --- 0.02562 0.02754 0.03271 0.04148 0.04206 Eigenvalues --- 0.04990 0.05219 0.05463 0.05615 0.05651 Eigenvalues --- 0.05741 0.06020 0.06672 0.06939 0.07095 Eigenvalues --- 0.07755 0.08583 0.08760 0.09343 0.12316 Eigenvalues --- 0.14637 0.15051 0.15387 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16034 0.16126 0.16177 0.16420 0.16955 Eigenvalues --- 0.17828 0.19473 0.21951 0.22107 0.22599 Eigenvalues --- 0.22805 0.23122 0.23273 0.24018 0.24259 Eigenvalues --- 0.24606 0.24864 0.24979 0.25130 0.25279 Eigenvalues --- 0.25733 0.25949 0.26554 0.26813 0.27620 Eigenvalues --- 0.28857 0.29592 0.29994 0.31485 0.32271 Eigenvalues --- 0.32806 0.33802 0.33936 0.34523 0.34537 Eigenvalues --- 0.34618 0.34695 0.34778 0.35138 0.35473 Eigenvalues --- 0.35492 0.35528 0.35629 0.35675 0.35724 Eigenvalues --- 0.35790 0.35981 0.36096 0.36402 0.36486 Eigenvalues --- 0.37616 0.40737 0.42098 0.42621 0.43000 Eigenvalues --- 0.43526 0.44257 0.45684 0.46022 0.46712 Eigenvalues --- 0.46986 0.47535 0.47639 0.47921 0.48111 Eigenvalues --- 0.48995 0.49402 0.50134 0.51996 0.52572 Eigenvalues --- 0.52896 0.53718 0.55182 0.57226 0.61961 Eigenvalues --- 0.64794 0.66174 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.21321579D-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: 0.50074 0.49926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.464385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705544 2.595682 2 9 0 -3.549862 -0.990125 1.769170 3 9 0 -6.992508 -0.954771 -1.395888 4 8 0 -0.814896 0.233598 -1.268214 5 7 0 -2.115212 2.018405 0.699896 6 7 0 1.554679 -1.054366 0.250361 7 7 0 -1.846373 2.725111 -0.422557 8 7 0 -3.654795 3.571701 0.625262 9 7 0 8.629477 0.996624 -1.668673 10 6 0 -1.513364 -0.223581 -0.136426 11 6 0 -0.879282 -1.582880 0.286742 12 6 0 -1.363346 0.816522 1.001548 13 6 0 -2.998600 -0.432831 -0.467604 14 6 0 -0.818256 -2.562415 -0.889782 15 6 0 0.488377 -1.411244 0.896974 16 6 0 -3.943182 -0.800827 0.488947 17 6 0 -3.470805 -0.251723 -1.767522 18 6 0 2.657450 -0.985973 1.075777 19 6 0 -5.286571 -0.982314 0.210844 20 6 0 -4.810222 -0.423495 -2.099741 21 6 0 -3.199262 2.529235 1.301087 22 6 0 2.415492 -1.303198 2.383777 23 6 0 -5.696060 -0.785855 -1.098638 24 6 0 3.952190 -0.574305 0.499656 25 6 0 -2.796600 3.644122 -0.421167 26 6 0 5.150541 -0.725497 1.208347 27 6 0 3.987689 -0.017266 -0.784459 28 6 0 6.355409 -0.321140 0.656539 29 6 0 5.187291 0.388582 -1.347588 30 6 0 6.376826 0.239184 -0.626055 31 6 0 7.622633 0.657845 -1.202973 32 1 0 -1.531814 -1.999889 1.058737 33 1 0 -0.308642 1.079687 1.102028 34 1 0 -1.729306 0.428587 1.951051 35 1 0 -0.158121 -2.178139 -1.668082 36 1 0 -1.813817 -2.714000 -1.313572 37 1 0 -0.436530 -3.528286 -0.550790 38 1 0 -1.009719 1.181069 -1.368043 39 1 0 -2.757254 0.025033 -2.533760 40 1 0 -5.983814 -1.264668 0.989164 41 1 0 -5.164377 -0.280490 -3.113271 42 1 0 -3.607916 2.119689 2.213445 43 1 0 3.100201 -1.310096 3.218781 44 1 0 -2.865127 4.390456 -1.199307 45 1 0 5.151554 -1.173590 2.195748 46 1 0 3.060958 0.095198 -1.334444 47 1 0 7.278853 -0.442919 1.211005 48 1 0 5.206608 0.821595 -2.341237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072910 3.500402 6.084415 2.958008 0.000000 6 N 2.560173 5.326091 8.704853 3.095126 4.807505 7 N 5.961450 4.637728 6.400907 2.826078 1.353370 8 N 7.157594 4.704231 5.976147 4.774224 2.188291 9 N 9.348760 12.810239 15.745755 9.483605 11.050000 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391991 3.829813 12 C 3.662641 2.938378 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921319 4.123565 6.400161 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015305 4.310454 16 C 5.233183 1.352592 3.588132 3.734143 3.366607 17 C 6.249748 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245921 9.961516 4.363351 5.652068 19 C 6.540922 2.333366 2.343623 4.864352 4.393290 20 C 7.397918 4.108290 2.353728 4.133502 4.589544 21 C 5.940794 3.567620 5.813837 4.190043 1.340725 22 C 1.715843 6.005098 10.144838 5.112160 5.864791 23 C 7.495832 3.587786 1.340772 4.989368 4.890917 24 C 3.982048 7.620063 11.114147 5.148124 6.601183 25 C 7.097665 5.180851 6.301234 4.034392 2.089026 26 C 4.706722 8.722475 12.421282 6.529905 7.783231 27 C 4.968615 8.017615 11.037096 4.833402 6.602474 28 C 6.080643 9.989988 13.519646 7.444842 8.787876 29 C 6.287032 9.378318 12.253753 6.004713 7.757259 30 C 6.760105 10.285302 13.444600 7.220337 8.777157 31 C 8.191297 11.677931 14.705104 8.448440 10.014872 32 H 2.775942 2.365767 6.077552 3.304109 4.076249 33 H 3.336563 3.903166 7.419749 2.567140 2.075234 34 H 3.342410 2.315220 6.388817 3.352288 2.059571 35 H 4.387234 4.972925 6.948351 2.531348 5.200818 36 H 4.788419 3.935593 5.469964 3.112593 5.151752 37 H 3.828415 4.638675 7.093520 3.848327 5.928572 38 H 5.213358 4.583504 6.352665 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852568 40 H 6.947505 2.570584 2.608060 5.835946 5.082157 41 H 8.350632 5.191191 2.597330 4.752526 5.396532 42 H 5.819447 3.141925 5.825381 4.845642 2.128205 43 H 2.452851 6.813743 11.103343 6.151756 6.680137 44 H 8.044376 6.183151 6.756136 4.635479 3.129852 45 H 4.440705 8.713797 12.665938 7.041146 8.076651 46 H 4.896770 7.383311 10.108333 3.878890 5.884726 47 H 6.781882 10.856890 14.516530 8.491936 9.724598 48 H 7.107954 9.841419 12.363964 6.144561 8.018098 6 7 8 9 10 6 N 0.000000 7 N 5.128784 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611966 10.690365 12.759173 0.000000 10 C 3.201983 2.981200 4.423807 10.330242 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546741 2.429837 3.603241 10.345000 1.548969 13 C 4.651251 3.361882 4.202526 11.777016 1.536031 14 C 3.033967 5.406778 6.925943 10.125862 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508873 4.202344 4.384149 12.882465 2.574553 17 C 5.474630 3.648185 4.514182 12.164907 2.548105 18 C 1.379164 6.025079 7.798705 6.864970 4.409803 19 C 6.841743 5.097171 4.855254 14.181155 3.864371 20 C 6.814172 4.638003 4.972147 13.521393 3.842374 21 C 6.045343 2.199915 1.323248 12.291763 3.533652 22 C 2.313953 6.501251 7.981566 7.766926 4.790919 23 C 7.380048 5.253956 5.111447 14.447255 4.328620 24 C 2.457777 6.734981 8.664374 5.389479 5.513610 25 C 6.438973 1.321936 1.355270 11.794946 4.084960 26 C 3.735789 7.970154 9.815286 4.831764 6.816742 27 C 2.840065 6.456616 8.560115 4.832805 5.542932 28 C 4.873357 8.815516 10.740548 3.509202 7.909228 29 C 4.222726 7.469102 9.602441 3.510193 6.836698 30 C 5.068972 8.593151 10.644477 2.595228 7.918900 31 C 6.470232 9.723410 11.790394 1.159907 9.240177 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958290 2.719632 4.199308 9.358080 2.164170 34 H 3.984477 3.304807 3.917192 10.987696 2.197616 35 H 2.806595 5.333235 7.109629 9.343500 2.828949 36 H 4.067805 5.511706 6.830690 11.088608 2.770945 37 H 3.275215 6.411636 7.883536 10.193967 3.500335 38 H 3.767298 1.994492 4.084705 9.645647 1.934833 39 H 5.244921 3.546449 4.833617 11.460803 2.712246 40 H 7.577528 5.918590 5.380262 15.024174 4.726070 41 H 7.553716 5.223287 5.576275 13.927968 4.711129 42 H 6.370299 3.227705 2.152409 12.887432 3.924278 43 H 3.356420 7.349207 8.728589 7.731821 5.807143 44 H 7.161167 2.101088 2.150113 11.994345 4.924055 45 H 4.090997 8.427715 10.126006 5.633784 7.124794 46 H 2.470219 5.641798 7.812033 5.650901 4.739334 47 H 5.836341 9.796668 11.662116 3.491277 8.897571 48 H 4.855120 7.553095 9.741030 3.492709 7.149238 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843077 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672513 4.406960 5.888879 4.292915 2.217589 19 C 4.448666 4.387792 2.448884 4.865586 5.831362 20 C 4.742547 4.799645 2.438428 4.687725 6.166936 21 C 4.829150 2.528576 3.455773 6.032743 5.411965 22 C 3.915522 4.547898 6.180639 4.770632 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517356 7.019195 5.351660 3.585572 25 C 5.612379 3.474717 4.082218 6.531045 6.171329 26 C 6.159808 6.697112 8.324841 6.588091 4.722603 27 C 5.223603 5.702508 7.005807 5.439300 4.124994 28 C 7.353196 7.809768 9.421977 7.673062 5.972285 29 C 6.584908 6.972261 8.273930 6.707053 5.509739 30 C 7.536858 7.930490 9.400815 7.725782 6.302171 31 C 8.917548 9.253805 10.702380 9.039732 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623361 34 H 2.745627 1.089025 2.864095 4.224504 3.068253 35 H 2.166967 4.188972 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778764 3.754288 39 H 3.750652 3.881731 2.129997 3.627294 4.936289 40 H 5.162451 5.067566 3.424270 5.647793 6.474507 41 H 5.623019 5.708153 3.422477 5.388864 7.022414 42 H 4.986647 2.864443 3.751619 6.271707 5.565986 43 H 4.950511 5.418660 7.180140 5.814026 3.496090 44 H 6.467817 4.457815 4.880297 7.254508 7.021404 45 H 6.338991 6.915965 8.606229 6.862066 4.846495 46 H 4.579267 5.054863 6.143979 4.723233 3.723811 47 H 8.289086 8.735999 10.413639 8.629528 6.866355 48 H 7.051655 7.371467 8.509379 7.060965 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795511 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150160 6.834364 4.228057 4.783246 22 C 6.653983 7.279242 1.367493 8.009143 8.549078 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898628 7.768205 1.475717 9.252275 9.141087 25 C 4.679801 4.176701 7.309260 5.291814 4.839194 26 C 9.122445 9.132790 2.510165 10.487815 10.500069 27 C 8.070579 7.526653 2.483628 9.377304 8.904955 28 C 10.311118 10.121035 3.780564 11.669253 11.501255 29 C 9.388988 8.691891 3.763270 10.677540 10.058602 30 C 10.432038 9.925712 4.269778 11.757010 11.303138 31 C 11.779575 11.144971 5.705075 13.089558 12.511969 32 H 2.752654 3.847533 4.310249 3.981530 4.817567 33 H 4.137884 4.472834 3.614601 5.461303 5.724954 34 H 2.924116 4.162142 4.691558 4.203937 5.160136 35 H 4.569076 3.833385 4.108219 5.591186 4.990706 36 H 3.382824 3.002414 5.356052 4.169245 3.852650 37 H 4.562531 4.628512 4.322243 5.530366 5.582844 38 H 3.997690 2.875659 4.910851 5.046242 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408184 4.635784 7.084789 4.055948 5.149456 43 H 7.571037 8.316339 2.212137 8.915889 9.573272 44 H 5.564335 4.715881 8.036221 6.059585 5.269563 45 H 9.261012 9.534276 2.740454 10.626894 10.874320 46 H 7.292846 6.555291 2.672250 8.557464 7.925288 47 H 11.250935 11.156313 4.655166 12.616701 12.534239 48 H 9.713951 8.762342 4.630497 10.948698 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794008 8.842631 0.000000 24 C 7.836933 2.538235 9.782026 0.000000 25 C 2.090758 7.714245 5.337652 8.011817 0.000000 26 C 8.962203 3.032469 11.089390 1.400410 9.214442 27 C 7.904836 3.763395 9.719281 1.400180 7.717793 28 C 9.991587 4.412565 12.187473 2.421603 10.032149 29 C 9.051638 4.946521 10.949366 2.421763 8.671754 30 C 10.032929 5.208666 12.125535 2.794252 9.787100 31 C 11.264361 6.620029 13.397116 4.229573 10.866899 32 H 4.832400 4.221651 4.844490 5.693783 5.970315 33 H 3.239830 3.839521 6.111256 4.610123 3.884120 34 H 2.644985 4.512835 5.148845 5.949096 4.135965 35 H 6.342230 4.879197 5.738597 4.915895 6.512688 36 H 6.020583 5.792047 4.340017 6.411937 6.495227 37 H 6.910550 4.657974 5.956821 5.393542 7.551832 38 H 3.706198 5.655068 5.089514 5.584817 3.186871 39 H 4.601354 7.259728 3.369525 7.387656 4.190752 40 H 4.716432 8.514385 2.161245 9.971980 6.020264 41 H 5.589525 9.419016 2.144021 9.810778 5.315672 42 H 1.080335 6.930123 4.875698 8.206698 3.150129 43 H 7.622417 1.079864 9.812703 2.942944 8.518554 44 H 3.134926 8.552258 5.900721 8.602973 1.080376 45 H 9.178641 2.745577 11.343458 2.162023 9.655659 46 H 7.215325 4.024588 8.804387 2.146265 6.909409 47 H 10.891864 5.076196 13.183339 3.404404 10.994665 48 H 9.318863 5.884797 11.090361 3.404816 8.700843 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750884 4.818776 6.824247 6.056693 6.956162 34 H 7.015399 6.353412 8.221950 7.663025 8.508039 35 H 6.210145 4.757930 7.160892 5.938367 7.045197 36 H 7.669192 6.419487 8.737469 7.657852 8.733877 37 H 6.493501 5.652926 7.607487 6.899573 7.785969 38 H 6.944176 5.172105 7.784643 6.247511 7.483231 39 H 8.780654 6.968220 9.661183 8.040831 9.333628 40 H 11.149556 10.204539 12.379713 11.532009 12.556111 41 H 11.192495 9.447379 12.120998 10.522468 11.817600 42 H 9.263686 8.440807 10.375425 9.645380 10.549603 43 H 2.930443 4.299416 4.259049 5.300300 5.283872 44 H 9.809215 8.158505 10.519581 8.993243 10.147678 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270193 3.313882 0.000000 34 H 9.872142 2.594749 1.778499 0.000000 35 H 8.294532 3.058488 4.278972 4.728824 0.000000 36 H 10.021385 2.493457 4.742651 4.532192 1.775994 37 H 9.104896 2.475120 4.897098 4.856678 1.774472 38 H 8.649770 4.034890 2.569637 3.478566 3.478437 39 H 10.483963 4.302098 4.508542 4.618773 3.515517 40 H 13.915348 4.512836 6.141361 4.679014 6.467928 41 H 12.962921 5.792883 6.572442 6.160345 5.545471 42 H 11.829376 4.755468 3.633464 2.541230 6.740821 43 H 6.623978 5.157245 4.670323 5.287183 5.937305 44 H 11.132183 6.907459 4.774196 5.187606 7.119977 45 H 4.583851 6.829566 6.007264 7.069164 6.643113 46 H 4.598123 5.586615 4.273151 5.818270 3.954977 47 H 2.675286 8.948475 7.739528 9.080426 8.161416 48 H 2.675750 8.057725 6.506970 8.166095 6.183191 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143443 4.684443 2.397747 0.000000 40 H 4.979160 6.186096 6.023260 4.948233 0.000000 41 H 4.515212 6.282279 4.737421 2.494678 4.297680 42 H 6.246855 7.042606 4.523128 5.258058 4.312497 43 H 6.830867 5.624811 6.643516 8.317697 9.353747 44 H 7.182730 8.308136 3.710953 4.566105 6.818800 45 H 7.950131 6.656932 7.497087 9.292695 11.200917 46 H 5.626319 5.096682 4.213153 5.940949 9.436964 47 H 9.706079 8.494148 8.831153 10.722205 13.289952 48 H 7.927351 7.346575 6.302305 8.005914 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046266 0.000000 43 H 10.462228 7.600853 0.000000 44 H 5.546849 4.165933 9.359537 0.000000 45 H 11.636225 9.358115 2.296362 10.332094 0.000000 46 H 8.423865 7.820484 4.765318 7.320245 4.294493 47 H 13.174207 11.229140 4.716386 11.492234 2.455402 48 H 10.457913 10.006299 6.316238 8.899083 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695181627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273901003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3182 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000483 -0.000003163 -0.000002084 2 9 0.000000322 -0.000002087 -0.000000417 3 9 -0.000000301 0.000001766 0.000000300 4 8 -0.000000230 0.000001472 0.000000518 5 7 0.000000197 -0.000000826 0.000002992 6 7 0.000000044 -0.000000365 -0.000001496 7 7 0.000000016 0.000000552 0.000003809 8 7 0.000000095 -0.000000724 0.000005012 9 7 -0.000000251 0.000001799 -0.000000389 10 6 -0.000000017 0.000000175 0.000000152 11 6 0.000000046 -0.000000404 -0.000001610 12 6 0.000000203 -0.000001180 0.000001353 13 6 -0.000000084 0.000000549 0.000000163 14 6 -0.000000218 0.000001065 -0.000002782 15 6 0.000000116 -0.000001060 -0.000001660 16 6 0.000000082 -0.000000567 -0.000000093 17 6 -0.000000352 0.000002177 0.000000475 18 6 0.000000183 -0.000001357 -0.000001579 19 6 0.000000033 -0.000000203 -0.000000049 20 6 -0.000000407 0.000002589 0.000000521 21 6 0.000000337 -0.000001569 0.000003707 22 6 0.000000442 -0.000002929 -0.000001900 23 6 -0.000000191 0.000001389 0.000000269 24 6 0.000000091 -0.000000684 -0.000001332 25 6 -0.000000004 0.000000570 0.000005012 26 6 0.000000241 -0.000001593 -0.000001733 27 6 -0.000000134 0.000000862 -0.000000670 28 6 0.000000157 -0.000000978 -0.000001551 29 6 -0.000000212 0.000001540 -0.000000401 30 6 -0.000000085 0.000000603 -0.000000856 31 6 -0.000000333 0.000001241 -0.000000499 32 1 0.000000173 -0.000001265 -0.000001993 33 1 0.000000232 -0.000001357 0.000001455 34 1 0.000000394 -0.000002317 0.000000953 35 1 -0.000000351 0.000001970 -0.000002481 36 1 -0.000000292 0.000001580 -0.000002791 37 1 -0.000000168 0.000000641 -0.000004025 38 1 -0.000000236 0.000001619 0.000001716 39 1 -0.000000470 0.000003089 0.000000681 40 1 0.000000176 -0.000001119 -0.000000258 41 1 -0.000000600 0.000003805 0.000000765 42 1 0.000000473 -0.000002617 0.000003319 43 1 0.000000606 -0.000003957 -0.000002058 44 1 -0.000000136 0.000001467 0.000005908 45 1 0.000000403 -0.000002789 -0.000002300 46 1 -0.000000259 0.000001550 -0.000000353 47 1 0.000000222 -0.000001652 -0.000001832 48 1 -0.000000439 0.000002694 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001629 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 0.000000069 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 110 141 DE= -3.41D-11 DEPred=-1.46D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00307 0.00370 0.00434 0.00467 0.00661 Eigenvalues --- 0.00730 0.01013 0.01198 0.01507 0.01596 Eigenvalues --- 0.01827 0.01939 0.02000 0.02077 0.02103 Eigenvalues --- 0.02151 0.02169 0.02196 0.02204 0.02210 Eigenvalues --- 0.02214 0.02228 0.02250 0.02256 0.02279 Eigenvalues --- 0.02280 0.02290 0.02296 0.02367 0.02495 Eigenvalues --- 0.02562 0.02744 0.03146 0.04165 0.04230 Eigenvalues --- 0.04984 0.05203 0.05438 0.05617 0.05642 Eigenvalues --- 0.05724 0.06025 0.06669 0.06879 0.07095 Eigenvalues --- 0.07774 0.08575 0.08761 0.09343 0.12307 Eigenvalues --- 0.14639 0.15071 0.15388 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16035 0.16128 0.16176 0.16426 0.16930 Eigenvalues --- 0.17782 0.19475 0.21950 0.22094 0.22550 Eigenvalues --- 0.22803 0.23124 0.23274 0.24017 0.24280 Eigenvalues --- 0.24606 0.24868 0.24977 0.25134 0.25213 Eigenvalues --- 0.25712 0.25956 0.26547 0.26831 0.27621 Eigenvalues --- 0.28857 0.29622 0.29993 0.31476 0.32296 Eigenvalues --- 0.32790 0.33798 0.33900 0.34522 0.34536 Eigenvalues --- 0.34616 0.34695 0.34773 0.35138 0.35470 Eigenvalues --- 0.35492 0.35530 0.35628 0.35674 0.35719 Eigenvalues --- 0.35792 0.35961 0.36096 0.36397 0.36486 Eigenvalues --- 0.37368 0.40755 0.42067 0.42622 0.43000 Eigenvalues --- 0.43524 0.44237 0.45631 0.46023 0.46713 Eigenvalues --- 0.46992 0.47512 0.47636 0.47909 0.48114 Eigenvalues --- 0.48888 0.49402 0.50102 0.51920 0.52573 Eigenvalues --- 0.52752 0.53654 0.55166 0.57094 0.61883 Eigenvalues --- 0.64698 0.66150 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.06550965D-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= 3.07329126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35833 0.00000 0.00000 0.00001 0.00001 1.35834 D8 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03713 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00001 -0.00001 -1.02876 D11 1.05701 -0.00000 0.00000 -0.00001 -0.00001 1.05700 D12 3.12070 -0.00000 0.00000 -0.00001 -0.00001 3.12069 D13 1.97176 -0.00000 0.00000 -0.00003 -0.00003 1.97173 D14 -2.22567 -0.00000 0.00000 -0.00003 -0.00003 -2.22569 D15 -0.16198 -0.00000 0.00000 -0.00003 -0.00003 -0.16200 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00001 0.00001 -3.02862 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13878 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 -0.00001 -0.00001 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00001 -0.00001 1.25299 D32 -2.98440 0.00000 0.00000 -0.00001 -0.00001 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98850 D34 -0.81769 -0.00000 0.00000 -0.00001 -0.00001 -0.81770 D35 1.22809 -0.00000 0.00000 -0.00001 -0.00001 1.22809 D36 1.17815 -0.00000 0.00000 -0.00001 -0.00001 1.17814 D37 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93424 D38 -0.88846 0.00000 0.00000 -0.00001 -0.00001 -0.88846 D39 1.23165 -0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85245 D41 -2.95948 -0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 -0.00000 -0.00000 -2.99693 D43 1.20217 0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20509 D48 -3.06856 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06724 D50 1.15203 0.00000 0.00000 -0.00001 -0.00001 1.15202 D51 -1.99535 0.00000 0.00000 -0.00001 -0.00001 -1.99536 D52 -0.96662 -0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16919 -0.00000 0.00000 -0.00001 -0.00001 2.16917 D54 1.11849 0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93037 0.00000 0.00000 -0.00000 -0.00000 1.93036 D64 -1.22092 0.00000 0.00000 -0.00001 -0.00001 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D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92711 0.00000 0.00000 0.00004 0.00004 -2.92708 D90 0.21615 0.00000 0.00000 0.00003 0.00003 0.21618 D91 0.22934 0.00000 0.00000 0.00003 0.00003 0.22937 D92 -2.91059 0.00000 0.00000 0.00003 0.00003 -2.91056 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.747369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761011 -1.705515 2.595696 2 9 0 -3.549866 -0.990152 1.769165 3 9 0 -6.992499 -0.954792 -1.395907 4 8 0 -0.814893 0.233609 -1.268197 5 7 0 -2.115229 2.018412 0.699900 6 7 0 1.554683 -1.054354 0.250369 7 7 0 -1.846370 2.725125 -0.422544 8 7 0 -3.654832 3.571688 0.625230 9 7 0 8.629488 0.996581 -1.668697 10 6 0 -1.513366 -0.223573 -0.136414 11 6 0 -0.879279 -1.582868 0.286758 12 6 0 -1.363362 0.816531 1.001562 13 6 0 -2.998599 -0.432831 -0.467600 14 6 0 -0.818250 -2.562405 -0.889763 15 6 0 0.488381 -1.411226 0.896987 16 6 0 -3.943182 -0.800846 0.488942 17 6 0 -3.470800 -0.251710 -1.767518 18 6 0 2.657455 -0.985959 1.075782 19 6 0 -5.286568 -0.982340 0.210831 20 6 0 -4.810214 -0.423489 -2.099744 21 6 0 -3.199302 2.529226 1.301064 22 6 0 2.415500 -1.303174 2.383784 23 6 0 -5.696053 -0.785869 -1.098650 24 6 0 3.952196 -0.574301 0.499655 25 6 0 -2.796610 3.644123 -0.421176 26 6 0 5.150552 -0.725531 1.208329 27 6 0 3.987690 -0.017234 -0.784448 28 6 0 6.355421 -0.321185 0.656515 29 6 0 5.187294 0.388603 -1.347582 30 6 0 6.376834 0.239166 -0.626067 31 6 0 7.622642 0.657813 -1.202992 32 1 0 -1.531808 -1.999878 1.058755 33 1 0 -0.308660 1.079700 1.102052 34 1 0 -1.729331 0.428596 1.951061 35 1 0 -0.158118 -2.178129 -1.668066 36 1 0 -1.813811 -2.713998 -1.313551 37 1 0 -0.436519 -3.528274 -0.550769 38 1 0 -1.009713 1.181081 -1.368023 39 1 0 -2.757248 0.025061 -2.533750 40 1 0 -5.983812 -1.264709 0.989146 41 1 0 -5.164367 -0.280474 -3.113274 42 1 0 -3.607974 2.119671 2.213411 43 1 0 3.100212 -1.310068 3.218786 44 1 0 -2.865126 4.390458 -1.199316 45 1 0 5.151568 -1.173648 2.195719 46 1 0 3.060955 0.095259 -1.334420 47 1 0 7.278870 -0.442995 1.210967 48 1 0 5.206606 0.821637 -2.341223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752908 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072911 3.500424 6.084415 2.958006 0.000000 6 N 2.560173 5.326094 8.704852 3.095122 4.807517 7 N 5.961441 4.637755 6.400927 2.826079 1.353370 8 N 7.157603 4.704252 5.976122 4.774210 2.188291 9 N 9.348759 12.810256 15.745753 9.483610 11.050038 10 C 3.851411 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111411 6.371602 2.391991 3.829814 12 C 3.662642 2.938387 6.369665 2.406745 1.449421 13 C 5.013799 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123542 6.400153 2.821511 5.019270 15 C 1.745436 4.152762 7.837683 3.015299 4.310457 16 C 5.233189 1.352592 3.588132 3.734143 3.366619 17 C 6.249753 3.613817 3.610372 2.745668 3.616515 18 C 2.534640 6.245929 9.961518 4.363346 5.652084 19 C 6.540930 2.333366 2.343623 4.864353 4.393300 20 C 7.397926 4.108289 2.353728 4.133502 4.589535 21 C 5.940806 3.567637 5.813809 4.190031 1.340725 22 C 1.715843 6.005108 10.144845 5.112153 5.864802 23 C 7.495840 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620074 11.114148 5.148122 6.601205 25 C 7.097663 5.180878 6.301238 4.034383 2.089026 26 C 4.706722 8.722490 12.421284 6.529906 7.783271 27 C 4.968614 8.017622 11.037094 4.833399 6.602482 28 C 6.080643 9.990006 13.519648 7.444845 8.787919 29 C 6.287031 9.378328 12.253750 6.004713 7.757274 30 C 6.760104 10.285316 13.444599 7.220339 8.777188 31 C 8.191296 11.677946 14.705103 8.448444 10.014907 32 H 2.775943 2.365752 6.077559 3.304109 4.076249 33 H 3.336554 3.903171 7.419748 2.567143 2.075234 34 H 3.342422 2.315228 6.388810 3.352289 2.059572 35 H 4.387235 4.972906 6.948337 2.531350 5.200818 36 H 4.788419 3.935563 5.469954 3.112600 5.151751 37 H 3.828416 4.638651 7.093515 3.848329 5.928572 38 H 5.213346 4.583512 6.352674 0.972432 2.489899 39 H 6.456335 4.491545 4.493568 2.327629 3.852548 40 H 6.947514 2.570584 2.608060 5.835946 5.082172 41 H 8.350640 5.191191 2.597330 4.752527 5.396518 42 H 5.819470 3.141932 5.825333 4.845629 2.128205 43 H 2.452852 6.813757 11.103353 6.151748 6.680149 44 H 8.044369 6.183180 6.756149 4.635471 3.129852 45 H 4.440704 8.713815 12.665940 7.041146 8.076698 46 H 4.896769 7.383312 10.108329 3.878882 5.884714 47 H 6.781882 10.856910 14.516533 8.491941 9.724650 48 H 7.107952 9.841426 12.363960 6.144560 8.018103 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977092 2.255001 0.000000 9 N 7.611965 10.690387 12.759224 0.000000 10 C 3.201987 2.981204 4.423797 10.330254 0.000000 11 C 2.490947 4.471820 5.864103 10.044601 1.558469 12 C 3.546757 2.429836 3.603241 10.345035 1.548969 13 C 4.651252 3.361896 4.202510 11.777022 1.536031 14 C 3.033962 5.406783 6.925929 10.125852 2.553597 15 C 1.297101 4.929668 6.486100 8.868928 2.546650 16 C 5.508874 4.202368 4.384150 12.882475 2.574552 17 C 5.474630 3.648188 4.514143 12.164907 2.548105 18 C 1.379164 6.025079 7.798725 6.864969 4.409807 19 C 6.841743 5.097197 4.855250 14.181162 3.864371 20 C 6.814171 4.638010 4.972105 13.521390 3.842375 21 C 6.045360 2.199915 1.323249 12.291817 3.533641 22 C 2.313953 6.501247 7.981586 7.766925 4.790921 23 C 7.380048 5.253975 5.111423 14.447256 4.328620 24 C 2.457777 6.734986 8.664402 5.389478 5.513616 25 C 6.438975 1.321936 1.355270 11.794978 4.084957 26 C 3.735785 7.970176 9.815339 4.831764 6.816752 27 C 2.840069 6.456607 8.560122 4.832805 5.542936 28 C 4.873354 8.815541 10.740605 3.509202 7.909240 29 C 4.222728 7.469100 9.602458 3.510193 6.836704 30 C 5.068972 8.593166 10.644518 2.595228 7.918910 31 C 6.470232 9.723429 11.790440 1.159907 9.240188 32 H 3.327751 4.961738 5.978086 10.939364 2.141034 33 H 2.958310 2.719626 4.199312 9.358122 2.164170 34 H 3.984500 3.304807 3.917194 10.987738 2.197616 35 H 2.806591 5.333238 7.109614 9.343490 2.828948 36 H 4.067802 5.511715 6.830671 11.088599 2.770945 37 H 3.275207 6.411639 7.883525 10.193946 3.500334 38 H 3.767292 1.994492 4.084692 9.645654 1.934834 39 H 5.244921 3.546440 4.833567 11.460799 2.712247 40 H 7.577528 5.918620 5.380271 15.024183 4.726070 41 H 7.553714 5.223289 5.576222 13.927961 4.711130 42 H 6.370322 3.227705 2.152409 12.887497 3.924265 43 H 3.356420 7.349200 8.728614 7.731818 5.807146 44 H 7.161164 2.101088 2.150113 11.994368 4.924053 45 H 4.090991 8.427744 10.126071 5.633785 7.124804 46 H 2.470227 5.641769 7.812015 5.650901 4.739333 47 H 5.836338 9.796702 11.662187 3.491276 8.897584 48 H 4.855125 7.553084 9.741032 3.492709 7.149243 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898757 3.870192 2.494990 0.000000 16 C 3.168586 3.087743 1.393788 3.843061 4.491972 17 C 3.564830 3.640088 1.394835 3.625712 4.911128 18 C 3.672512 4.406978 5.888882 4.292910 2.217589 19 C 4.448662 4.387794 2.448884 4.865571 5.831363 20 C 4.742553 4.799640 2.438428 4.687728 6.166939 21 C 4.829145 2.528576 3.455754 6.032731 5.411972 22 C 3.915522 4.547910 6.180644 4.770630 2.436396 23 C 5.075025 5.074523 2.792690 5.195448 6.528466 24 C 4.940211 5.517381 7.019199 5.351654 3.585572 25 C 5.612376 3.474717 4.082218 6.531040 6.171327 26 C 6.159804 6.697148 8.324847 6.588072 4.722600 27 C 5.223608 5.702522 7.005808 5.439306 4.124997 28 C 7.353193 7.809806 9.421985 7.673044 5.972283 29 C 6.584912 6.972280 8.273932 6.707056 5.509741 30 C 7.536858 7.930521 9.400821 7.725773 6.302171 31 C 8.917548 9.253838 10.702386 9.039722 7.719359 32 H 1.093467 2.822021 2.633794 2.149959 2.110414 33 H 2.842460 1.091674 3.462272 4.182337 2.623364 34 H 2.745629 1.089025 2.864092 4.224504 3.068267 35 H 2.166967 4.188976 3.543376 1.090504 2.754197 36 H 2.171127 4.245855 2.706118 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726413 38 H 3.224086 2.423406 2.714985 3.778768 3.754279 39 H 3.750662 3.881723 2.129997 3.627312 4.936293 40 H 5.162444 5.067570 3.424270 5.647773 6.474507 41 H 5.623026 5.708146 3.422477 5.388872 7.022418 42 H 4.986639 2.864443 3.751590 6.271690 5.565998 43 H 4.950511 5.418672 7.180146 5.814023 3.496090 44 H 6.467815 4.457815 4.880301 7.254505 7.021398 45 H 6.338983 6.916006 8.606236 6.862038 4.846489 46 H 4.579276 5.054862 6.143976 4.723254 3.723816 47 H 8.289081 8.736043 10.413648 8.629503 6.866352 48 H 7.051661 7.371481 8.509380 7.060976 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795512 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507460 4.150122 6.834390 4.228046 4.783206 22 C 6.653991 7.279245 1.367493 8.009151 8.549083 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898635 7.768205 1.475717 9.252279 9.141086 25 C 4.679817 4.176684 7.309266 5.291832 4.839180 26 C 9.122455 9.132792 2.510164 10.487823 10.500069 27 C 8.070582 7.526651 2.483628 9.377306 8.904952 28 C 10.311129 10.121036 3.780564 11.669262 11.501254 29 C 9.388993 8.691888 3.763270 10.677542 10.058598 30 C 10.432046 9.925712 4.269777 11.757015 11.303136 31 C 11.779584 11.144971 5.705075 13.089564 12.511966 32 H 2.752651 3.847544 4.310249 3.981530 4.817579 33 H 4.137887 4.472831 3.614620 5.461305 5.724951 34 H 2.924116 4.162135 4.691585 4.203935 5.160127 35 H 4.569059 3.833385 4.108215 5.591168 4.990702 36 H 3.382802 3.002425 5.356048 4.169222 3.852656 37 H 4.562516 4.628521 4.322234 5.530352 5.582851 38 H 3.997699 2.875663 4.910842 5.046252 4.189734 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839015 2.163343 8.900944 3.399592 1.083106 42 H 3.408163 4.635738 7.084825 4.055918 5.149403 43 H 7.571047 8.316342 2.212137 8.915900 9.573277 44 H 5.564356 4.715869 8.036220 6.059608 5.269557 45 H 9.261023 9.534277 2.740453 10.626902 10.874320 46 H 7.292845 6.555286 2.672250 8.557462 7.925284 47 H 11.250948 11.156315 4.655165 12.616711 12.534239 48 H 9.713954 8.762339 4.630497 10.948699 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883718 0.000000 23 C 4.793980 8.842638 0.000000 24 C 7.836968 2.538235 9.782027 0.000000 25 C 2.090758 7.714249 5.337656 8.011830 0.000000 26 C 8.962261 3.032471 11.089393 1.400410 9.214475 27 C 7.904851 3.763392 9.719280 1.400180 7.717787 28 C 9.991648 4.412566 12.187476 2.421603 10.032186 29 C 9.051662 4.946519 10.949365 2.421763 8.671756 30 C 10.032975 5.208664 12.125536 2.794252 9.787123 31 C 11.264411 6.620027 13.397117 4.229572 10.866927 32 H 4.832393 4.221651 4.844497 5.693783 5.970315 33 H 3.239836 3.839528 6.111255 4.610152 3.884119 34 H 2.644987 4.512859 5.148839 5.949129 4.135966 35 H 6.342218 4.879196 5.738584 4.915889 6.512680 36 H 6.020563 5.792045 4.340007 6.411931 6.495223 37 H 6.910539 4.657969 5.956816 5.393530 7.551828 38 H 3.706187 5.655057 5.089523 5.584813 3.186863 39 H 4.601310 7.259729 3.369525 7.387653 4.190719 40 H 4.716432 8.514395 2.161245 9.971987 6.020290 41 H 5.589478 9.419020 2.144021 9.810775 5.315649 42 H 1.080335 6.930162 4.875652 8.206743 3.150129 43 H 7.622448 1.079864 9.812712 2.942942 8.518559 44 H 3.134926 8.552255 5.900733 8.602977 1.080376 45 H 9.178710 2.745581 11.343462 2.162023 9.655702 46 H 7.215316 4.024583 8.804383 2.146265 6.909379 47 H 10.891938 5.076198 13.183343 3.404404 10.994714 48 H 9.318874 5.884793 11.090358 3.404816 8.700832 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804430 6.147612 8.073920 7.526063 8.390385 33 H 5.750927 4.818794 6.824292 6.056718 6.956200 34 H 7.015444 6.353433 8.221997 7.663051 8.508077 35 H 6.210127 4.757938 7.160874 5.938371 7.045188 36 H 7.669175 6.419494 8.737452 7.657856 8.733870 37 H 6.493470 5.652931 7.607457 6.899572 7.785952 38 H 6.944180 5.172094 7.784649 6.247506 7.483233 39 H 8.780652 6.968216 9.661181 8.040827 9.333624 40 H 11.149566 10.204542 12.379723 11.532013 12.556118 41 H 11.192492 9.447374 12.120993 10.522462 11.817594 42 H 9.263755 8.440832 10.375498 9.645414 10.549660 43 H 2.930447 4.299410 4.259050 5.300294 5.283869 44 H 9.809241 8.158490 10.519609 8.993236 10.147692 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270234 3.313875 0.000000 34 H 9.872183 2.594746 1.778499 0.000000 35 H 8.294522 3.058488 4.278981 4.728827 0.000000 36 H 10.021376 2.493457 4.742653 4.532187 1.775994 37 H 9.104877 2.475120 4.897100 4.856679 1.774472 38 H 8.649774 4.034890 2.569635 3.478564 3.478439 39 H 10.483960 4.302112 4.508537 4.618765 3.515527 40 H 13.915356 4.512832 6.141364 4.679014 6.467906 41 H 12.962914 5.792897 6.572437 6.160336 5.545471 42 H 11.829437 4.755458 3.633474 2.541233 6.740806 43 H 6.623975 5.157246 4.670328 5.287208 5.937304 44 H 11.132202 6.907461 4.774194 5.187607 7.119969 45 H 4.583851 6.829558 6.007310 7.069216 6.643086 46 H 4.598123 5.586623 4.273152 5.818276 3.955003 47 H 2.675286 8.948470 7.739579 9.080479 8.161393 48 H 2.675750 8.057731 6.506989 8.166114 6.183204 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977585 4.813988 0.000000 39 H 3.143470 4.684462 2.397745 0.000000 40 H 4.979131 6.186075 6.023271 4.948233 0.000000 41 H 4.515226 6.282291 4.737424 2.494678 4.297680 42 H 6.246826 7.042592 4.523116 5.258009 4.312477 43 H 6.830866 5.624806 6.643503 8.317697 9.353761 44 H 7.182729 8.308132 3.710946 4.566075 6.818833 45 H 7.950104 6.656889 7.497092 9.292693 11.200928 46 H 5.626340 5.096706 4.213131 5.940943 9.436963 47 H 9.706055 8.494109 8.831162 10.722204 13.289964 48 H 7.927363 7.346585 6.302297 8.005909 11.860424 41 42 43 44 45 41 H 0.000000 42 H 6.046207 0.000000 43 H 10.462233 7.600899 0.000000 44 H 5.546832 4.165933 9.359535 0.000000 45 H 11.636222 9.358197 2.296375 10.332130 0.000000 46 H 8.423859 7.820484 4.765309 7.320206 4.294493 47 H 13.174203 11.229227 4.716391 11.492275 2.455403 48 H 10.457906 10.006319 6.316230 8.899062 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690479913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269199053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1655. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000416 -0.000003135 -0.000002082 2 9 0.000000336 -0.000002096 -0.000000360 3 9 -0.000000247 0.000001769 0.000000313 4 8 -0.000000251 0.000001553 0.000000603 5 7 0.000000075 -0.000000880 0.000002785 6 7 0.000000012 -0.000000320 -0.000001346 7 7 -0.000000038 0.000000462 0.000003626 8 7 0.000000329 -0.000000760 0.000005152 9 7 -0.000000362 0.000001802 -0.000000314 10 6 0.000000005 0.000000116 0.000000085 11 6 -0.000000002 -0.000000297 -0.000001619 12 6 0.000000284 -0.000001227 0.000001344 13 6 -0.000000103 0.000000652 0.000000121 14 6 -0.000000213 0.000001008 -0.000002846 15 6 0.000000235 -0.000001155 -0.000001711 16 6 0.000000092 -0.000000494 -0.000000057 17 6 -0.000000314 0.000002149 0.000000498 18 6 0.000000190 -0.000001394 -0.000001606 19 6 0.000000024 -0.000000176 -0.000000067 20 6 -0.000000414 0.000002558 0.000000538 21 6 0.000000294 -0.000001430 0.000003825 22 6 0.000000458 -0.000002954 -0.000001917 23 6 -0.000000246 0.000001417 0.000000233 24 6 0.000000106 -0.000000725 -0.000001348 25 6 -0.000000027 0.000000505 0.000005047 26 6 0.000000240 -0.000001530 -0.000001771 27 6 -0.000000150 0.000000813 -0.000000721 28 6 0.000000051 -0.000000938 -0.000001467 29 6 -0.000000248 0.000001436 -0.000000376 30 6 -0.000000107 0.000000626 -0.000000841 31 6 -0.000000113 0.000001277 -0.000000621 32 1 0.000000169 -0.000001265 -0.000001974 33 1 0.000000251 -0.000001329 0.000001484 34 1 0.000000353 -0.000002362 0.000000955 35 1 -0.000000357 0.000001975 -0.000002450 36 1 -0.000000297 0.000001570 -0.000002793 37 1 -0.000000160 0.000000634 -0.000004044 38 1 -0.000000245 0.000001640 0.000001718 39 1 -0.000000485 0.000003017 0.000000645 40 1 0.000000174 -0.000001093 -0.000000254 41 1 -0.000000594 0.000003793 0.000000766 42 1 0.000000449 -0.000002598 0.000003340 43 1 0.000000597 -0.000003917 -0.000002053 44 1 -0.000000146 0.000001455 0.000005919 45 1 0.000000408 -0.000002739 -0.000002268 46 1 -0.000000250 0.000001496 -0.000000363 47 1 0.000000246 -0.000001593 -0.000001806 48 1 -0.000000424 0.000002680 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001625 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 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 110 142 DE= 4.46D-11 DEPred=-2.75D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00307 0.00399 0.00442 0.00470 0.00657 Eigenvalues --- 0.00718 0.01012 0.01195 0.01505 0.01588 Eigenvalues --- 0.01828 0.01953 0.01999 0.02079 0.02103 Eigenvalues --- 0.02151 0.02170 0.02196 0.02204 0.02210 Eigenvalues --- 0.02214 0.02229 0.02250 0.02256 0.02279 Eigenvalues --- 0.02281 0.02292 0.02293 0.02369 0.02495 Eigenvalues --- 0.02562 0.02744 0.03194 0.04166 0.04212 Eigenvalues --- 0.04988 0.05207 0.05443 0.05616 0.05646 Eigenvalues --- 0.05729 0.06023 0.06669 0.06899 0.07095 Eigenvalues --- 0.07769 0.08556 0.08760 0.09343 0.12311 Eigenvalues --- 0.14638 0.15054 0.15388 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16016 Eigenvalues --- 0.16035 0.16127 0.16177 0.16423 0.16946 Eigenvalues --- 0.17806 0.19475 0.21953 0.22099 0.22583 Eigenvalues --- 0.22804 0.23122 0.23270 0.24018 0.24267 Eigenvalues --- 0.24609 0.24866 0.24980 0.25132 0.25246 Eigenvalues --- 0.25706 0.25953 0.26555 0.26830 0.27621 Eigenvalues --- 0.28857 0.29618 0.29998 0.31467 0.32289 Eigenvalues --- 0.32783 0.33800 0.33900 0.34523 0.34536 Eigenvalues --- 0.34616 0.34696 0.34773 0.35138 0.35471 Eigenvalues --- 0.35492 0.35529 0.35627 0.35674 0.35720 Eigenvalues --- 0.35791 0.35964 0.36096 0.36399 0.36488 Eigenvalues --- 0.37353 0.40753 0.42064 0.42622 0.43000 Eigenvalues --- 0.43520 0.44224 0.45592 0.46021 0.46712 Eigenvalues --- 0.46991 0.47491 0.47636 0.47905 0.48103 Eigenvalues --- 0.48858 0.49402 0.50107 0.51909 0.52558 Eigenvalues --- 0.52696 0.53648 0.55158 0.57070 0.61862 Eigenvalues --- 0.64614 0.66081 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.06942562D-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= 3.07422195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.307612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705534 2.595687 2 9 0 -3.549862 -0.990139 1.769167 3 9 0 -6.992506 -0.954778 -1.395894 4 8 0 -0.814895 0.233601 -1.268208 5 7 0 -2.115218 2.018406 0.699895 6 7 0 1.554680 -1.054361 0.250364 7 7 0 -1.846372 2.725114 -0.422556 8 7 0 -3.654804 3.571700 0.625250 9 7 0 8.629480 0.996610 -1.668681 10 6 0 -1.513365 -0.223579 -0.136422 11 6 0 -0.879281 -1.582877 0.286747 12 6 0 -1.363353 0.816524 1.001552 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818254 -2.562413 -0.889774 15 6 0 0.488379 -1.411238 0.896979 16 6 0 -3.943182 -0.800836 0.488945 17 6 0 -3.470804 -0.251718 -1.767521 18 6 0 2.657451 -0.985968 1.075779 19 6 0 -5.286569 -0.982325 0.210840 20 6 0 -4.810220 -0.423492 -2.099741 21 6 0 -3.199274 2.529235 1.301078 22 6 0 2.415494 -1.303189 2.383780 23 6 0 -5.696058 -0.785860 -1.098641 24 6 0 3.952192 -0.574303 0.499656 25 6 0 -2.796601 3.644123 -0.421172 26 6 0 5.150545 -0.725511 1.208340 27 6 0 3.987689 -0.017251 -0.784454 28 6 0 6.355413 -0.321158 0.656530 29 6 0 5.187291 0.388593 -1.347584 30 6 0 6.376828 0.239179 -0.626058 31 6 0 7.622636 0.657834 -1.202979 32 1 0 -1.531812 -1.999886 1.058743 33 1 0 -0.308649 1.079691 1.102037 34 1 0 -1.729318 0.428589 1.951053 35 1 0 -0.158120 -2.178137 -1.668076 36 1 0 -1.813815 -2.714001 -1.313564 37 1 0 -0.436526 -3.528283 -0.550782 38 1 0 -1.009717 1.181072 -1.368036 39 1 0 -2.757253 0.025044 -2.533756 40 1 0 -5.983812 -1.264686 0.989158 41 1 0 -5.164375 -0.280481 -3.113270 42 1 0 -3.607934 2.119687 2.213433 43 1 0 3.100205 -1.310085 3.218783 44 1 0 -2.865123 4.390456 -1.199313 45 1 0 5.151559 -1.173614 2.195736 46 1 0 3.060956 0.095225 -1.334433 47 1 0 7.278860 -0.442949 1.210990 48 1 0 5.206606 0.821616 -2.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072911 3.500412 6.084413 2.958006 0.000000 6 N 2.560173 5.326090 8.704853 3.095125 4.807508 7 N 5.961447 4.637739 6.400913 2.826077 1.353370 8 N 7.157597 4.704246 5.976142 4.774219 2.188291 9 N 9.348760 12.810244 15.745754 9.483607 11.050012 10 C 3.851412 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371602 2.391991 3.829813 12 C 3.662641 2.938382 6.369664 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921319 4.123555 6.400159 2.821509 5.019270 15 C 1.745436 4.152761 7.837682 3.015303 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366612 17 C 6.249750 3.613817 3.610372 2.745669 3.616520 18 C 2.534640 6.245922 9.961517 4.363349 5.652073 19 C 6.540924 2.333366 2.343623 4.864353 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589538 21 C 5.940798 3.567633 5.813830 4.190039 1.340725 22 C 1.715843 6.005100 10.144840 5.112158 5.864795 23 C 7.495834 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620065 11.114148 5.148124 6.601190 25 C 7.097664 5.180866 6.301237 4.034388 2.089026 26 C 4.706722 8.722479 12.421283 6.529906 7.783246 27 C 4.968615 8.017616 11.037096 4.833400 6.602474 28 C 6.080643 9.989994 13.519647 7.444844 8.787892 29 C 6.287031 9.378320 12.253752 6.004712 7.757262 30 C 6.760105 10.285305 13.444600 7.220338 8.777167 31 C 8.191297 11.677935 14.705104 8.448441 10.014883 32 H 2.775942 2.365760 6.077555 3.304109 4.076249 33 H 3.336559 3.903167 7.419748 2.567142 2.075234 34 H 3.342416 2.315222 6.388811 3.352288 2.059572 35 H 4.387235 4.972917 6.948347 2.531349 5.200817 36 H 4.788419 3.935581 5.469962 3.112596 5.151751 37 H 3.828415 4.638664 7.093519 3.848328 5.928571 38 H 5.213354 4.583507 6.352668 0.972432 2.489900 39 H 6.456333 4.491545 4.493568 2.327630 3.852558 40 H 6.947507 2.570584 2.608060 5.835946 5.082163 41 H 8.350635 5.191191 2.597329 4.752527 5.396524 42 H 5.819456 3.141936 5.825367 4.845639 2.128205 43 H 2.452852 6.813746 11.103346 6.151753 6.680142 44 H 8.044373 6.183166 6.756142 4.635475 3.129852 45 H 4.440705 8.713803 12.665939 7.041147 8.076670 46 H 4.896769 7.383310 10.108332 3.878886 5.884717 47 H 6.781882 10.856896 14.516531 8.491938 9.724618 48 H 7.107953 9.841420 12.363962 6.144560 8.018096 6 7 8 9 10 6 N 0.000000 7 N 5.128782 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611965 10.690371 12.759187 0.000000 10 C 3.201984 2.981200 4.423805 10.330246 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546747 2.429837 3.603241 10.345013 1.548969 13 C 4.651251 3.361886 4.202523 11.777018 1.536031 14 C 3.033966 5.406779 6.925941 10.125859 2.553598 15 C 1.297101 4.929669 6.486098 8.868928 2.546650 16 C 5.508873 4.202352 4.384155 12.882468 2.574552 17 C 5.474631 3.648182 4.514170 12.164907 2.548105 18 C 1.379164 6.025078 7.798710 6.864970 4.409805 19 C 6.841743 5.097180 4.855258 14.181157 3.864371 20 C 6.814173 4.638002 4.972134 13.521393 3.842375 21 C 6.045348 2.199915 1.323248 12.291779 3.533650 22 C 2.313953 6.501249 7.981572 7.766926 4.790919 23 C 7.380048 5.253961 5.111443 14.447256 4.328620 24 C 2.457777 6.734981 8.664381 5.389479 5.513612 25 C 6.438972 1.321936 1.355270 11.794954 4.084960 26 C 3.735787 7.970162 9.815304 4.831764 6.816745 27 C 2.840066 6.456609 8.560113 4.832805 5.542933 28 C 4.873356 8.815525 10.740566 3.509202 7.909232 29 C 4.222727 7.469098 9.602442 3.510193 6.836700 30 C 5.068972 8.593155 10.644488 2.595228 7.918904 31 C 6.470232 9.723416 11.790406 1.159907 9.240181 32 H 3.327751 4.961735 5.978092 10.939364 2.141034 33 H 2.958297 2.719631 4.199308 9.358095 2.164170 34 H 3.984486 3.304807 3.917193 10.987712 2.197616 35 H 2.806594 5.333234 7.109625 9.343497 2.828949 36 H 4.067805 5.511708 6.830687 11.088605 2.770945 37 H 3.275213 6.411636 7.883535 10.193960 3.500334 38 H 3.767295 1.994490 4.084700 9.645649 1.934833 39 H 5.244922 3.546441 4.833599 11.460802 2.712247 40 H 7.577527 5.918602 5.380273 15.024177 4.726070 41 H 7.553717 5.223284 5.576257 13.927967 4.711129 42 H 6.370307 3.227705 2.152409 12.887453 3.924276 43 H 3.356420 7.349204 8.728596 7.731820 5.807144 44 H 7.161164 2.101088 2.150113 11.994349 4.924054 45 H 4.090994 8.427727 10.126029 5.633785 7.124798 46 H 2.470222 5.641782 7.812021 5.650901 4.739333 47 H 5.836340 9.796681 11.662140 3.491277 8.897576 48 H 4.855122 7.553086 9.741024 3.492708 7.149239 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843071 4.491971 17 C 3.564827 3.640090 1.394835 3.625710 4.911127 18 C 3.672512 4.406966 5.888880 4.292913 2.217589 19 C 4.448665 4.387791 2.448884 4.865581 5.831362 20 C 4.742550 4.799641 2.438428 4.687729 6.166938 21 C 4.829150 2.528577 3.455769 6.032741 5.411968 22 C 3.915522 4.547903 6.180641 4.770632 2.436396 23 C 5.075025 5.074523 2.792690 5.195454 6.528465 24 C 4.940211 5.517365 7.019196 5.351658 3.585572 25 C 5.612378 3.474717 4.082220 6.531044 6.171328 26 C 6.159806 6.697126 8.324843 6.588084 4.722601 27 C 5.223605 5.702512 7.005807 5.439303 4.124995 28 C 7.353195 7.809782 9.421980 7.673055 5.972285 29 C 6.584909 6.972267 8.273930 6.707056 5.509740 30 C 7.536858 7.930501 9.400817 7.725779 6.302171 31 C 8.917548 9.253817 10.702382 9.039729 7.719359 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864092 4.224504 3.068259 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423407 2.714981 3.778766 3.754285 39 H 3.750657 3.881727 2.129997 3.627303 4.936292 40 H 5.162448 5.067567 3.424270 5.647785 6.474506 41 H 5.623023 5.708149 3.422477 5.388870 7.022417 42 H 4.986647 2.864444 3.751613 6.271705 5.565992 43 H 4.950511 5.418664 7.180142 5.814025 3.496090 44 H 6.467817 4.457815 4.880300 7.254508 7.021401 45 H 6.338988 6.915982 8.606232 6.862055 4.846492 46 H 4.579270 5.054860 6.143977 4.723243 3.723813 47 H 8.289084 8.736016 10.413643 8.629518 6.866354 48 H 7.051657 7.371470 8.509379 7.060971 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507468 4.150148 6.834372 4.228058 4.783233 22 C 6.653985 7.279244 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898630 7.768206 1.475717 9.252276 9.141088 25 C 4.679810 4.176694 7.309261 5.291824 4.839188 26 C 9.122449 9.132792 2.510165 10.487818 10.500070 27 C 8.070579 7.526653 2.483628 9.377304 8.904955 28 C 10.311121 10.121036 3.780564 11.669256 11.501255 29 C 9.388989 8.691890 3.763270 10.677540 10.058601 30 C 10.432040 9.925713 4.269778 11.757011 11.303138 31 C 11.779578 11.144972 5.705075 13.089560 12.511969 32 H 2.752652 3.847538 4.310249 3.981529 4.817573 33 H 4.137884 4.472832 3.614608 5.461303 5.724953 34 H 2.924114 4.162137 4.691569 4.203934 5.160130 35 H 4.569069 3.833387 4.108218 5.591180 4.990707 36 H 3.382816 3.002420 5.356051 4.169237 3.852655 37 H 4.562525 4.628518 4.322240 5.530361 5.582849 38 H 3.997694 2.875660 4.910847 5.046246 4.189731 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408182 4.635770 7.084801 4.055943 5.149439 43 H 7.571040 8.316341 2.212137 8.915892 9.573274 44 H 5.564346 4.715876 8.036219 6.059596 5.269561 45 H 9.261016 9.534277 2.740454 10.626897 10.874321 46 H 7.292844 6.555289 2.672250 8.557462 7.925287 47 H 11.250940 11.156315 4.655165 12.616705 12.534240 48 H 9.713951 8.762342 4.630497 10.948698 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836944 2.538235 9.782026 0.000000 25 C 2.090758 7.714246 5.337655 8.011820 0.000000 26 C 8.962223 3.032470 11.089392 1.400410 9.214453 27 C 7.904838 3.763394 9.719281 1.400180 7.717786 28 C 9.991607 4.412566 12.187474 2.421603 10.032161 29 C 9.051642 4.946520 10.949366 2.421763 8.671750 30 C 10.032943 5.208665 12.125536 2.794252 9.787105 31 C 11.264376 6.620028 13.397117 4.229573 10.866906 32 H 4.832400 4.221651 4.844493 5.693783 5.970316 33 H 3.239831 3.839523 6.111255 4.610133 3.884119 34 H 2.644986 4.512845 5.148840 5.949109 4.135965 35 H 6.342227 4.879197 5.738593 4.915894 6.512685 36 H 6.020579 5.792046 4.340015 6.411935 6.495227 37 H 6.910548 4.657973 5.956821 5.393538 7.551831 38 H 3.706194 5.655064 5.089517 5.584815 3.186867 39 H 4.601338 7.259730 3.369525 7.387656 4.190738 40 H 4.716437 8.514388 2.161245 9.971982 6.020278 41 H 5.589509 9.419019 2.144021 9.810778 5.315662 42 H 1.080335 6.930136 4.875685 8.206712 3.150129 43 H 7.622427 1.079864 9.812706 2.942943 8.518555 44 H 3.134926 8.552255 5.900727 8.602972 1.080376 45 H 9.178666 2.745579 11.343459 2.162023 9.655675 46 H 7.215317 4.024586 8.804385 2.146265 6.909392 47 H 10.891890 5.076197 13.183341 3.404404 10.994682 48 H 9.318862 5.884795 11.090360 3.404816 8.700833 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750901 4.818781 6.824264 6.056701 6.956176 34 H 7.015418 6.353419 8.221969 7.663034 8.508054 35 H 6.210138 4.757935 7.160885 5.938370 7.045194 36 H 7.669185 6.419491 8.737463 7.657855 8.733875 37 H 6.493489 5.652930 7.607475 6.899574 7.785963 38 H 6.944178 5.172099 7.784645 6.247508 7.483231 39 H 8.780654 6.968220 9.661183 8.040831 9.333628 40 H 11.149559 10.204539 12.379716 11.532010 12.556113 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263710 8.440813 10.375450 9.645389 10.549621 43 H 2.930445 4.299413 4.259049 5.300297 5.283871 44 H 9.809223 8.158494 10.519589 8.993235 10.147680 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270208 3.313879 0.000000 34 H 9.872158 2.594748 1.778499 0.000000 35 H 8.294529 3.058488 4.278975 4.728825 0.000000 36 H 10.021382 2.493457 4.742652 4.532190 1.775994 37 H 9.104890 2.475120 4.897099 4.856678 1.774472 38 H 8.649771 4.034890 2.569637 3.478564 3.478438 39 H 10.483963 4.302104 4.508540 4.618768 3.515523 40 H 13.915350 4.512834 6.141361 4.679011 6.467919 41 H 12.962920 5.792890 6.572439 6.160339 5.545474 42 H 11.829395 4.755468 3.633466 2.541231 6.740819 43 H 6.623977 5.157245 4.670324 5.287193 5.937305 44 H 11.132186 6.907461 4.774196 5.187606 7.119974 45 H 4.583851 6.829563 6.007282 7.069186 6.643102 46 H 4.598123 5.586618 4.273148 5.818271 3.954989 47 H 2.675286 8.948473 7.739548 9.080448 8.161407 48 H 2.675750 8.057727 6.506975 8.166101 6.183198 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143456 4.684453 2.397746 0.000000 40 H 4.979149 6.186087 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737422 2.494678 4.297680 42 H 6.246849 7.042605 4.523124 5.258041 4.312497 43 H 6.830867 5.624810 6.643511 8.317698 9.353751 44 H 7.182731 8.308135 3.710950 4.566092 6.818816 45 H 7.950120 6.656915 7.497089 9.292695 11.200920 46 H 5.626329 5.096694 4.213143 5.940947 9.436962 47 H 9.706069 8.494133 8.831157 10.722206 13.289956 48 H 7.927357 7.346581 6.302300 8.005913 11.860421 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546842 4.165933 9.359535 0.000000 45 H 11.636225 9.358145 2.296368 10.332107 0.000000 46 H 8.423864 7.820479 4.765314 7.320225 4.294493 47 H 13.174207 11.229171 4.716388 11.492248 2.455403 48 H 10.457912 10.006301 6.316235 8.899068 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693254819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271974211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2293 1674. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000538 -0.000003153 -0.000002055 2 9 0.000000316 -0.000002068 -0.000000403 3 9 -0.000000304 0.000001774 0.000000302 4 8 -0.000000228 0.000001456 0.000000531 5 7 0.000000301 -0.000000786 0.000002969 6 7 0.000000153 -0.000000424 -0.000001563 7 7 -0.000000059 0.000000458 0.000004124 8 7 -0.000000030 -0.000000575 0.000004976 9 7 -0.000000288 0.000001777 -0.000000357 10 6 -0.000000097 0.000000183 0.000000186 11 6 0.000000006 -0.000000380 -0.000001655 12 6 0.000000109 -0.000001027 0.000001412 13 6 -0.000000150 0.000000507 0.000000167 14 6 -0.000000211 0.000001080 -0.000002758 15 6 -0.000000001 -0.000001092 -0.000001636 16 6 0.000000079 -0.000000552 -0.000000284 17 6 -0.000000244 0.000002147 0.000000611 18 6 0.000000258 -0.000001338 -0.000001471 19 6 0.000000136 -0.000000192 0.000000028 20 6 -0.000000398 0.000002588 0.000000486 21 6 0.000000557 -0.000001800 0.000003637 22 6 0.000000424 -0.000002899 -0.000001993 23 6 -0.000000254 0.000001357 0.000000290 24 6 0.000000039 -0.000000670 -0.000001364 25 6 0.000000005 0.000000620 0.000004858 26 6 0.000000147 -0.000001622 -0.000001750 27 6 -0.000000136 0.000000834 -0.000000587 28 6 0.000000197 -0.000000985 -0.000001404 29 6 -0.000000397 0.000001523 -0.000000507 30 6 -0.000000201 0.000000546 -0.000000769 31 6 -0.000000043 0.000001354 -0.000000646 32 1 0.000000183 -0.000001252 -0.000002018 33 1 0.000000210 -0.000001374 0.000001451 34 1 0.000000444 -0.000002308 0.000000914 35 1 -0.000000344 0.000001973 -0.000002495 36 1 -0.000000286 0.000001582 -0.000002789 37 1 -0.000000162 0.000000634 -0.000004028 38 1 -0.000000223 0.000001604 0.000001684 39 1 -0.000000497 0.000003086 0.000000667 40 1 0.000000158 -0.000001114 -0.000000275 41 1 -0.000000609 0.000003805 0.000000739 42 1 0.000000450 -0.000002634 0.000003340 43 1 0.000000578 -0.000003951 -0.000002070 44 1 -0.000000149 0.000001486 0.000005908 45 1 0.000000416 -0.000002774 -0.000002306 46 1 -0.000000231 0.000001542 -0.000000354 47 1 0.000000247 -0.000001646 -0.000001840 48 1 -0.000000411 0.000002698 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000075 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 110 143 DE= -4.59D-11 DEPred=-1.31D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00308 0.00361 0.00435 0.00479 0.00667 Eigenvalues --- 0.00729 0.01015 0.01200 0.01508 0.01604 Eigenvalues --- 0.01826 0.01938 0.02003 0.02076 0.02103 Eigenvalues --- 0.02151 0.02170 0.02195 0.02204 0.02211 Eigenvalues --- 0.02214 0.02229 0.02250 0.02258 0.02279 Eigenvalues --- 0.02281 0.02289 0.02300 0.02369 0.02495 Eigenvalues --- 0.02563 0.02743 0.03136 0.04161 0.04248 Eigenvalues --- 0.04984 0.05193 0.05436 0.05617 0.05644 Eigenvalues --- 0.05723 0.06026 0.06668 0.06852 0.07095 Eigenvalues --- 0.07791 0.08588 0.08761 0.09343 0.12305 Eigenvalues --- 0.14639 0.15086 0.15388 0.15840 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16014 0.16016 Eigenvalues --- 0.16035 0.16128 0.16176 0.16423 0.16926 Eigenvalues --- 0.17777 0.19476 0.21952 0.22094 0.22556 Eigenvalues --- 0.22803 0.23126 0.23276 0.24018 0.24296 Eigenvalues --- 0.24611 0.24868 0.24979 0.25135 0.25201 Eigenvalues --- 0.25704 0.25958 0.26552 0.26846 0.27622 Eigenvalues --- 0.28857 0.29631 0.29999 0.31478 0.32302 Eigenvalues --- 0.32784 0.33794 0.33883 0.34522 0.34537 Eigenvalues --- 0.34616 0.34695 0.34777 0.35137 0.35472 Eigenvalues --- 0.35492 0.35529 0.35627 0.35674 0.35720 Eigenvalues --- 0.35794 0.35967 0.36095 0.36394 0.36493 Eigenvalues --- 0.37452 0.40738 0.42078 0.42617 0.43000 Eigenvalues --- 0.43509 0.44186 0.45651 0.46038 0.46713 Eigenvalues --- 0.46988 0.47510 0.47624 0.47892 0.48150 Eigenvalues --- 0.48829 0.49404 0.50098 0.51814 0.52575 Eigenvalues --- 0.52720 0.53623 0.55198 0.57139 0.61897 Eigenvalues --- 0.64756 0.66233 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.02956240D-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= 3.07929724D-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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 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0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 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3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.847521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761014 -1.705489 2.595701 2 9 0 -3.549864 -0.990170 1.769161 3 9 0 -6.992495 -0.954806 -1.395914 4 8 0 -0.814895 0.233626 -1.268189 5 7 0 -2.115247 2.018415 0.699908 6 7 0 1.554688 -1.054344 0.250369 7 7 0 -1.846384 2.725135 -0.422531 8 7 0 -3.654868 3.571672 0.625224 9 7 0 8.629507 0.996535 -1.668709 10 6 0 -1.513367 -0.223563 -0.136409 11 6 0 -0.879274 -1.582856 0.286760 12 6 0 -1.363373 0.816539 1.001570 13 6 0 -2.998599 -0.432828 -0.467600 14 6 0 -0.818243 -2.562392 -0.889762 15 6 0 0.488386 -1.411210 0.896989 16 6 0 -3.943180 -0.800856 0.488939 17 6 0 -3.470799 -0.251700 -1.767516 18 6 0 2.657461 -0.985948 1.075783 19 6 0 -5.286565 -0.982357 0.210826 20 6 0 -4.810212 -0.423484 -2.099745 21 6 0 -3.199333 2.529214 1.301061 22 6 0 2.415504 -1.303153 2.383787 23 6 0 -5.696050 -0.785878 -1.098654 24 6 0 3.952204 -0.574299 0.499653 25 6 0 -2.796635 3.644122 -0.421172 26 6 0 5.150559 -0.725538 1.208326 27 6 0 3.987701 -0.017235 -0.784451 28 6 0 6.355431 -0.321203 0.656510 29 6 0 5.187307 0.388591 -1.347587 30 6 0 6.376847 0.239145 -0.626073 31 6 0 7.622659 0.657779 -1.203001 32 1 0 -1.531801 -1.999869 1.058757 33 1 0 -0.308673 1.079715 1.102064 34 1 0 -1.729343 0.428599 1.951067 35 1 0 -0.158114 -2.178111 -1.668066 36 1 0 -1.813804 -2.713988 -1.313548 37 1 0 -0.436506 -3.528258 -0.550770 38 1 0 -1.009715 1.181099 -1.368011 39 1 0 -2.757249 0.025082 -2.533745 40 1 0 -5.983807 -1.264737 0.989137 41 1 0 -5.164365 -0.280462 -3.113274 42 1 0 -3.608011 2.119652 2.213401 43 1 0 3.100215 -1.310043 3.218789 44 1 0 -2.865151 4.390458 -1.199310 45 1 0 5.151572 -1.173652 2.195717 46 1 0 3.060966 0.095264 -1.334422 47 1 0 7.278880 -0.443019 1.210961 48 1 0 5.206622 0.821622 -2.341229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601445 4.266524 6.292172 0.000000 5 N 5.072905 3.500430 6.084411 2.958005 0.000000 6 N 2.560173 5.326096 8.704854 3.095127 4.807532 7 N 5.961432 4.637763 6.400929 2.826079 1.353370 8 N 7.157599 4.704256 5.976099 4.774203 2.188291 9 N 9.348760 12.810270 15.745764 9.483627 11.050082 10 C 3.851407 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111405 6.371602 2.391991 3.829814 12 C 3.662636 2.938390 6.369663 2.406745 1.449420 13 C 5.013797 2.370152 4.133453 2.419435 2.855167 14 C 3.921324 4.123531 6.400149 2.821513 5.019269 15 C 1.745436 4.152760 7.837684 3.015298 4.310461 16 C 5.233187 1.352592 3.588132 3.734143 3.366622 17 C 6.249752 3.613817 3.610372 2.745669 3.616508 18 C 2.534640 6.245932 9.961521 4.363349 5.652098 19 C 6.540929 2.333366 2.343623 4.864353 4.393301 20 C 7.397926 4.108289 2.353728 4.133502 4.589528 21 C 5.940803 3.567639 5.813789 4.190025 1.340725 22 C 1.715843 6.005109 10.144847 5.112152 5.864807 23 C 7.495840 3.587786 1.340772 4.989369 4.890913 24 C 3.982047 7.620080 11.114153 5.148130 6.601229 25 C 7.097655 5.180885 6.301230 4.034379 2.089026 26 C 4.706721 8.722496 12.421288 6.529913 7.783297 27 C 4.968614 8.017631 11.037102 4.833411 6.602512 28 C 6.080642 9.990014 13.519653 7.444856 8.787951 29 C 6.287031 9.378339 12.253759 6.004727 7.757310 30 C 6.760104 10.285327 13.444607 7.220353 8.777225 31 C 8.191297 11.677960 14.705113 8.448459 10.014949 32 H 2.775942 2.365744 6.077561 3.304109 4.076247 33 H 3.336547 3.903173 7.419747 2.567144 2.075234 34 H 3.342418 2.315231 6.388808 3.352289 2.059572 35 H 4.387240 4.972896 6.948331 2.531351 5.200818 36 H 4.788422 3.935549 5.469949 3.112604 5.151748 37 H 3.828423 4.638639 7.093512 3.848330 5.928571 38 H 5.213336 4.583515 6.352679 0.972432 2.489898 39 H 6.456335 4.491545 4.493568 2.327630 3.852539 40 H 6.947512 2.570584 2.608060 5.835946 5.082175 41 H 8.350641 5.191191 2.597330 4.752527 5.396509 42 H 5.819470 3.141930 5.825305 4.845623 2.128205 43 H 2.452852 6.813758 11.103355 6.151746 6.680153 44 H 8.044361 6.183188 6.756143 4.635466 3.129852 45 H 4.440703 8.713817 12.665942 7.041151 8.076720 46 H 4.896769 7.383323 10.108338 3.878895 5.884742 47 H 6.781881 10.856917 14.516538 8.491951 9.724683 48 H 7.107953 9.841440 12.363971 6.144576 8.018141 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977107 2.255001 0.000000 9 N 7.611967 10.690431 12.759284 0.000000 10 C 3.201993 2.981205 4.423790 10.330270 0.000000 11 C 2.490948 4.471821 5.864098 10.044602 1.558469 12 C 3.546772 2.429835 3.603240 10.345069 1.548969 13 C 4.651256 3.361898 4.202497 11.777036 1.536031 14 C 3.033959 5.406784 6.925920 10.125843 2.553597 15 C 1.297101 4.929669 6.486102 8.868929 2.546651 16 C 5.508877 4.202374 4.384143 12.882489 2.574552 17 C 5.474634 3.648185 4.514119 12.164919 2.548106 18 C 1.379164 6.025089 7.798743 6.864970 4.409812 19 C 6.841746 5.097203 4.855239 14.181175 3.864370 20 C 6.814175 4.638009 4.972078 13.521402 3.842375 21 C 6.045375 2.199915 1.323249 12.291871 3.533635 22 C 2.313953 6.501247 7.981596 7.766925 4.790921 23 C 7.380050 5.253978 5.111401 14.447268 4.328620 24 C 2.457777 6.735006 8.664432 5.389479 5.513625 25 C 6.438988 1.321936 1.355270 11.795032 4.084954 26 C 3.735785 7.970198 9.815374 4.831764 6.816760 27 C 2.840070 6.456634 8.560157 4.832806 5.542948 28 C 4.873354 8.815570 10.740649 3.509202 7.909250 29 C 4.222730 7.469135 9.602502 3.510194 6.836718 30 C 5.068972 8.593201 10.644566 2.595228 7.918923 31 C 6.470233 9.723470 11.790496 1.159907 9.240203 32 H 3.327751 4.961738 5.978080 10.939365 2.141034 33 H 2.958329 2.719623 4.199314 9.358161 2.164171 34 H 3.984514 3.304806 3.917195 10.987770 2.197616 35 H 2.806588 5.333239 7.109605 9.343483 2.828947 36 H 4.067800 5.511717 6.830657 11.088592 2.770945 37 H 3.275199 6.411640 7.883517 10.193927 3.500334 38 H 3.767296 1.994492 4.084687 9.645677 1.934834 39 H 5.244926 3.546433 4.833540 11.460812 2.712248 40 H 7.577530 5.918628 5.380264 15.024196 4.726069 41 H 7.553718 5.223285 5.576190 13.927972 4.711130 42 H 6.370338 3.227705 2.152409 12.887553 3.924257 43 H 3.356420 7.349199 8.728624 7.731818 5.807146 44 H 7.161175 2.101089 2.150113 11.994424 4.924050 45 H 4.090989 8.427761 10.126102 5.633785 7.124809 46 H 2.470230 5.641795 7.812045 5.650902 4.739347 47 H 5.836337 9.796731 11.662233 3.491277 8.897594 48 H 4.855127 7.553122 9.741079 3.492710 7.149259 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910432 3.076884 0.000000 15 C 1.507427 2.898761 3.870193 2.494990 0.000000 16 C 3.168583 3.087744 1.393788 3.843053 4.491972 17 C 3.564832 3.640085 1.394835 3.625714 4.911130 18 C 3.672512 4.406991 5.888886 4.292907 2.217589 19 C 4.448660 4.387794 2.448884 4.865563 5.831362 20 C 4.742555 4.799636 2.438428 4.687729 6.166941 21 C 4.829140 2.528576 3.455741 6.032722 5.411976 22 C 3.915522 4.547915 6.180645 4.770631 2.436396 23 C 5.075025 5.074521 2.792690 5.195444 6.528467 24 C 4.940211 5.517401 7.019206 5.351649 3.585573 25 C 5.612373 3.474716 4.082213 6.531035 6.171328 26 C 6.159803 6.697169 8.324853 6.588065 4.722599 27 C 5.223610 5.702547 7.005818 5.439302 4.124998 28 C 7.353192 7.809831 9.421993 7.673036 5.972283 29 C 6.584914 6.972309 8.273944 6.707050 5.509743 30 C 7.536859 7.930549 9.400832 7.725765 6.302171 31 C 8.917550 9.253870 10.702399 9.039714 7.719360 32 H 1.093467 2.822020 2.633795 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182341 2.623370 34 H 2.745630 1.089025 2.864091 4.224504 3.068273 35 H 2.166967 4.188978 3.543372 1.090504 2.754198 36 H 2.171127 4.245854 2.706115 1.092575 3.447286 37 H 2.163814 4.705965 4.019070 1.092491 2.726413 38 H 3.224086 2.423405 2.714988 3.778770 3.754277 39 H 3.750667 3.881719 2.129998 3.627319 4.936296 40 H 5.162441 5.067571 3.424270 5.647763 6.474506 41 H 5.623030 5.708142 3.422477 5.388876 7.022420 42 H 4.986634 2.864444 3.751573 6.271679 5.566003 43 H 4.950511 5.418675 7.180147 5.814025 3.496090 44 H 6.467812 4.457814 4.880297 7.254500 7.021398 45 H 6.338980 6.916023 8.606240 6.862031 4.846487 46 H 4.579280 5.054886 6.143987 4.723252 3.723819 47 H 8.289080 8.736068 10.413656 8.629494 6.866352 48 H 7.051665 7.371511 8.509394 7.060970 6.142748 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629261 6.795516 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507452 4.150101 6.834409 4.228034 4.783182 22 C 6.653992 7.279247 1.367493 8.009153 8.549084 23 C 2.365001 2.384212 8.634196 1.386008 1.384998 24 C 7.898641 7.768211 1.475716 9.252285 9.141092 25 C 4.679818 4.176670 7.309280 5.291831 4.839165 26 C 9.122461 9.132797 2.510164 10.487827 10.500074 27 C 8.070592 7.526660 2.483628 9.377315 8.904960 28 C 10.311136 10.121044 3.780563 11.669268 11.501261 29 C 9.389004 8.691899 3.763270 10.677553 10.058608 30 C 10.432057 9.925722 4.269777 11.757025 11.303145 31 C 11.779597 11.144982 5.705075 13.089576 12.511977 32 H 2.752648 3.847548 4.310248 3.981528 4.817583 33 H 4.137887 4.472829 3.614638 5.461305 5.724949 34 H 2.924116 4.162132 4.691600 4.203934 5.160124 35 H 4.569051 3.833384 4.108214 5.591160 4.990699 36 H 3.382791 3.002429 5.356047 4.169212 3.852658 37 H 4.562508 4.628525 4.322227 5.530345 5.582853 38 H 3.997703 2.875666 4.910844 5.046257 4.189738 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839015 2.163343 8.900947 3.399592 1.083106 42 H 3.408148 4.635714 7.084847 4.055898 5.149374 43 H 7.571048 8.316343 2.212136 8.915902 9.573279 44 H 5.564358 4.715857 8.036232 6.059610 5.269544 45 H 9.261025 9.534281 2.740453 10.626904 10.874323 46 H 7.292855 6.555296 2.672250 8.557471 7.925293 47 H 11.250955 11.156323 4.655165 12.616717 12.534246 48 H 9.713968 8.762352 4.630497 10.948712 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883729 0.000000 23 C 4.793960 8.842639 0.000000 24 C 7.836997 2.538234 9.782032 0.000000 25 C 2.090758 7.714253 5.337648 8.011855 0.000000 26 C 8.962294 3.032470 11.089397 1.400409 9.214504 27 C 7.904885 3.763392 9.719288 1.400180 7.717818 28 C 9.991688 4.412566 12.187482 2.421603 10.032223 29 C 9.051703 4.946518 10.949374 2.421763 8.671796 30 C 10.033020 5.208664 12.125545 2.794252 9.787166 31 C 11.264462 6.620028 13.397128 4.229573 10.866976 32 H 4.832387 4.221651 4.844498 5.693782 5.970312 33 H 3.239839 3.839533 6.111254 4.610178 3.884119 34 H 2.644988 4.512866 5.148837 5.949149 4.135966 35 H 6.342210 4.879198 5.738578 4.915886 6.512675 36 H 6.020551 5.792045 4.340002 6.411928 6.495217 37 H 6.910532 4.657969 5.956814 5.393518 7.551824 38 H 3.706182 5.655052 5.089527 5.584821 3.186859 39 H 4.601288 7.259731 3.369525 7.387660 4.190700 40 H 4.716424 8.514396 2.161245 9.971991 6.020293 41 H 5.589452 9.419022 2.144021 9.810780 5.315630 42 H 1.080335 6.930177 4.875625 8.206775 3.150129 43 H 7.622460 1.079864 9.812714 2.942941 8.518563 44 H 3.134926 8.552257 5.900727 8.603001 1.080376 45 H 9.178739 2.745581 11.343463 2.162023 9.655726 46 H 7.215346 4.024583 8.804392 2.146265 6.909407 47 H 10.891980 5.076197 13.183349 3.404404 10.994752 48 H 9.318918 5.884793 11.090370 3.404816 8.700876 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435322 32 H 6.804428 6.147614 8.073918 7.526064 8.390384 33 H 5.750952 4.818824 6.824322 6.056752 6.956234 34 H 7.015465 6.353456 8.222022 7.663078 8.508105 35 H 6.210122 4.757935 7.160868 5.938366 7.045182 36 H 7.669169 6.419492 8.737445 7.657853 8.733864 37 H 6.493456 5.652919 7.607440 6.899558 7.785935 38 H 6.944189 5.172109 7.784662 6.247524 7.483251 39 H 8.780658 6.968225 9.661189 8.040838 9.333635 40 H 11.149570 10.204550 12.379729 11.532023 12.556127 41 H 11.192497 9.447381 12.120999 10.522471 11.817603 42 H 9.263792 8.440867 10.375542 9.645456 10.549707 43 H 2.930447 4.299408 4.259050 5.300293 5.283868 44 H 9.809268 8.158520 10.519646 8.993276 10.147735 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270271 3.313874 0.000000 34 H 9.872213 2.594745 1.778499 0.000000 35 H 8.294516 3.058488 4.278986 4.728829 0.000000 36 H 10.021370 2.493456 4.742656 4.532185 1.775994 37 H 9.104859 2.475121 4.897104 4.856680 1.774472 38 H 8.649795 4.034890 2.569632 3.478563 3.478440 39 H 10.483972 4.302118 4.508534 4.618762 3.515531 40 H 13.915367 4.512829 6.141364 4.679013 6.467896 41 H 12.962924 5.792902 6.572434 6.160332 5.545470 42 H 11.829490 4.755450 3.633479 2.541235 6.740797 43 H 6.623975 5.157245 4.670332 5.287214 5.937307 44 H 11.132253 6.907458 4.774193 5.187607 7.119964 45 H 4.583852 6.829553 6.007331 7.069233 6.643082 46 H 4.598123 5.586626 4.273181 5.818299 3.955000 47 H 2.675286 8.948466 7.739609 9.080504 8.161386 48 H 2.675750 8.057733 6.507024 8.166142 6.183199 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977590 4.813989 0.000000 39 H 3.143481 4.684470 2.397746 0.000000 40 H 4.979118 6.186065 6.023276 4.948233 0.000000 41 H 4.515231 6.282297 4.737428 2.494678 4.297680 42 H 6.246809 7.042583 4.523112 5.257986 4.312460 43 H 6.830866 5.624807 6.643497 8.317698 9.353762 44 H 7.182725 8.308128 3.710943 4.566057 6.818838 45 H 7.950098 6.656875 7.497097 9.292698 11.200929 46 H 5.626341 5.096698 4.213146 5.940953 9.436972 47 H 9.706047 8.494091 8.831175 10.722212 13.289970 48 H 7.927361 7.346571 6.302319 8.005921 11.860436 41 42 43 44 45 41 H 0.000000 42 H 6.046176 0.000000 43 H 10.462234 7.600916 0.000000 44 H 5.546814 4.165933 9.359536 0.000000 45 H 11.636225 9.358230 2.296376 10.332153 0.000000 46 H 8.423868 7.820514 4.765308 7.320233 4.294493 47 H 13.174209 11.229273 4.716391 11.492314 2.455403 48 H 10.457916 10.006363 6.316229 8.899106 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833543 0.0627584 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685991394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264710324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3340 2794. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000403 -0.000003165 -0.000002010 2 9 0.000000327 -0.000002091 -0.000000343 3 9 -0.000000145 0.000001771 0.000000337 4 8 -0.000000128 0.000001467 0.000000638 5 7 0.000000171 -0.000000976 0.000002701 6 7 0.000000012 -0.000000286 -0.000001410 7 7 -0.000000106 0.000000525 0.000003495 8 7 0.000000358 -0.000000769 0.000005185 9 7 -0.000000251 0.000001872 -0.000000381 10 6 0.000000059 0.000000161 -0.000000025 11 6 -0.000000022 -0.000000341 -0.000001563 12 6 0.000000326 -0.000001352 0.000001401 13 6 -0.000000043 0.000000679 0.000000138 14 6 -0.000000192 0.000001009 -0.000002863 15 6 0.000000284 -0.000001083 -0.000001767 16 6 -0.000000009 -0.000000503 0.000000047 17 6 -0.000000407 0.000002139 0.000000396 18 6 0.000000092 -0.000001439 -0.000001736 19 6 0.000000079 -0.000000184 0.000000015 20 6 -0.000000376 0.000002566 0.000000561 21 6 0.000000108 -0.000001216 0.000003885 22 6 0.000000422 -0.000002966 -0.000001860 23 6 -0.000000383 0.000001444 0.000000085 24 6 0.000000100 -0.000000665 -0.000001320 25 6 -0.000000033 0.000000507 0.000005124 26 6 0.000000311 -0.000001547 -0.000001721 27 6 -0.000000107 0.000000818 -0.000000772 28 6 0.000000130 -0.000000853 -0.000001570 29 6 -0.000000136 0.000001434 -0.000000345 30 6 -0.000000061 0.000000650 -0.000000879 31 6 -0.000000484 0.000001120 -0.000000424 32 1 0.000000171 -0.000001254 -0.000001980 33 1 0.000000289 -0.000001362 0.000001490 34 1 0.000000337 -0.000002390 0.000000997 35 1 -0.000000340 0.000001978 -0.000002478 36 1 -0.000000267 0.000001576 -0.000002778 37 1 -0.000000167 0.000000654 -0.000004032 38 1 -0.000000336 0.000001616 0.000001745 39 1 -0.000000463 0.000003018 0.000000654 40 1 0.000000152 -0.000001090 -0.000000249 41 1 -0.000000583 0.000003780 0.000000777 42 1 0.000000510 -0.000002592 0.000003302 43 1 0.000000608 -0.000003912 -0.000002027 44 1 -0.000000130 0.000001438 0.000005940 45 1 0.000000409 -0.000002749 -0.000002292 46 1 -0.000000265 0.000001486 -0.000000369 47 1 0.000000213 -0.000001595 -0.000001819 48 1 -0.000000438 0.000002673 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001627 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 0.000000092 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 79 110 144 DE= 4.82D-11 DEPred=-2.85D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00308 0.00399 0.00451 0.00479 0.00628 Eigenvalues --- 0.00715 0.01017 0.01196 0.01500 0.01593 Eigenvalues --- 0.01828 0.01952 0.02006 0.02080 0.02103 Eigenvalues --- 0.02151 0.02169 0.02196 0.02204 0.02211 Eigenvalues --- 0.02214 0.02229 0.02251 0.02259 0.02279 Eigenvalues --- 0.02282 0.02292 0.02294 0.02373 0.02495 Eigenvalues --- 0.02567 0.02745 0.03182 0.04156 0.04189 Eigenvalues --- 0.04992 0.05190 0.05436 0.05615 0.05633 Eigenvalues --- 0.05715 0.06019 0.06665 0.06900 0.07095 Eigenvalues --- 0.07792 0.08540 0.08760 0.09344 0.12284 Eigenvalues --- 0.14635 0.15009 0.15387 0.15839 0.15989 Eigenvalues --- 0.16001 0.16004 0.16006 0.16014 0.16016 Eigenvalues --- 0.16035 0.16128 0.16176 0.16425 0.16951 Eigenvalues --- 0.17819 0.19415 0.21955 0.22102 0.22546 Eigenvalues --- 0.22805 0.23124 0.23273 0.24019 0.24283 Eigenvalues --- 0.24613 0.24867 0.24977 0.25134 0.25204 Eigenvalues --- 0.25724 0.25957 0.26561 0.26817 0.27624 Eigenvalues --- 0.28848 0.29606 0.30003 0.31466 0.32289 Eigenvalues --- 0.32742 0.33794 0.33903 0.34521 0.34537 Eigenvalues --- 0.34605 0.34697 0.34767 0.35140 0.35473 Eigenvalues --- 0.35492 0.35529 0.35626 0.35675 0.35719 Eigenvalues --- 0.35793 0.35956 0.36095 0.36400 0.36491 Eigenvalues --- 0.37366 0.40754 0.42048 0.42626 0.42998 Eigenvalues --- 0.43523 0.44229 0.45667 0.46033 0.46717 Eigenvalues --- 0.46999 0.47488 0.47633 0.47872 0.48138 Eigenvalues --- 0.48898 0.49405 0.50103 0.51895 0.52593 Eigenvalues --- 0.52701 0.53660 0.55215 0.57157 0.61920 Eigenvalues --- 0.64664 0.66145 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.41299720D-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= 3.08180711D-03 Quartic linear search produced a step of -0.83138. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 0.00000 2.09109 A45 2.00366 0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04664 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 -0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 -0.00000 0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D1 0.00687 0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D3 -0.00540 -0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 -0.00000 0.00000 0.00000 3.12244 D5 -2.84101 0.00000 -0.00001 -0.00001 -0.00002 -2.84103 D6 -0.75539 -0.00000 -0.00001 -0.00001 -0.00002 -0.75541 D7 1.35834 -0.00000 -0.00001 -0.00001 -0.00001 1.35833 D8 3.03713 0.00000 0.00001 0.00000 0.00002 3.03714 D9 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01016 D10 -1.02877 0.00000 0.00001 0.00000 0.00001 -1.02876 D11 1.05699 0.00000 0.00001 0.00000 0.00001 1.05701 D12 3.12068 0.00000 0.00001 0.00000 0.00001 3.12070 D13 1.97172 0.00000 0.00003 0.00001 0.00004 1.97175 D14 -2.22570 0.00000 0.00003 0.00001 0.00004 -2.22567 D15 -0.16202 0.00000 0.00003 0.00001 0.00004 -0.16198 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D18 -3.02861 -0.00000 -0.00001 -0.00000 -0.00002 -3.02863 D19 0.11916 -0.00000 -0.00002 -0.00001 -0.00002 0.11914 D20 -0.00626 -0.00000 -0.00000 0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D23 -3.12646 0.00000 0.00000 -0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D30 -0.91782 0.00000 0.00001 -0.00000 0.00001 -0.91781 D31 1.25299 0.00000 0.00001 -0.00000 0.00001 1.25300 D32 -2.98442 -0.00000 0.00001 -0.00000 0.00001 -2.98441 D33 -2.98850 0.00000 0.00001 -0.00000 0.00001 -2.98850 D34 -0.81770 0.00000 0.00001 -0.00000 0.00001 -0.81769 D35 1.22808 0.00000 0.00001 -0.00000 0.00001 1.22809 D36 1.17813 0.00000 0.00001 -0.00000 0.00001 1.17814 D37 -2.93425 0.00000 0.00001 -0.00000 0.00001 -2.93424 D38 -0.88847 -0.00000 0.00001 -0.00000 0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23164 D40 -0.85245 0.00000 0.00000 -0.00000 0.00000 -0.85245 D41 -2.95949 0.00000 0.00000 -0.00000 0.00000 -2.95949 D42 -2.99693 -0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20509 0.00000 0.00000 -0.00000 0.00000 1.20509 D48 -3.06857 0.00000 0.00001 0.00000 0.00001 -3.06856 D49 0.06723 0.00000 0.00001 0.00000 0.00002 0.06725 D50 1.15201 0.00000 0.00001 0.00000 0.00001 1.15202 D51 -1.99537 -0.00000 0.00001 0.00000 0.00001 -1.99535 D52 -0.96664 0.00000 0.00001 0.00000 0.00001 -0.96663 D53 2.16917 0.00000 0.00001 0.00000 0.00002 2.16918 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02124 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93035 -0.00000 0.00001 0.00001 0.00002 1.93037 D64 -1.22094 0.00000 0.00001 0.00000 0.00002 -1.22092 D65 -2.17152 -0.00000 0.00001 0.00001 0.00002 -2.17150 D66 0.96038 0.00000 0.00001 0.00000 0.00002 0.96040 D67 -0.10448 0.00000 0.00001 0.00001 0.00002 -0.10447 D68 3.02741 0.00000 0.00001 0.00000 0.00002 3.02743 D69 -0.00383 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13987 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 -0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 -0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 -0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 -0.00000 3.13047 D88 0.00405 -0.00000 -0.00000 0.00000 -0.00000 0.00404 D89 -2.92707 -0.00000 -0.00002 0.00000 -0.00002 -2.92709 D90 0.21619 -0.00000 -0.00002 0.00000 -0.00002 0.21617 D91 0.22938 -0.00000 -0.00002 0.00000 -0.00002 0.22936 D92 -2.91055 -0.00000 -0.00002 0.00000 -0.00002 -2.91057 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D105 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 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 0.000027 0.000004 NO Predicted change in Energy=-2.906555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705534 2.595690 2 9 0 -3.549866 -0.990134 1.769167 3 9 0 -6.992501 -0.954790 -1.395903 4 8 0 -0.814894 0.233605 -1.268204 5 7 0 -2.115225 2.018410 0.699896 6 7 0 1.554680 -1.054353 0.250368 7 7 0 -1.846377 2.725118 -0.422553 8 7 0 -3.654814 3.571700 0.625247 9 7 0 8.629482 0.996597 -1.668690 10 6 0 -1.513365 -0.223574 -0.136419 11 6 0 -0.879280 -1.582871 0.286753 12 6 0 -1.363357 0.816530 1.001556 13 6 0 -2.998599 -0.432830 -0.467602 14 6 0 -0.818252 -2.562408 -0.889768 15 6 0 0.488380 -1.411231 0.896983 16 6 0 -3.943183 -0.800835 0.488944 17 6 0 -3.470800 -0.251721 -1.767522 18 6 0 2.657453 -0.985965 1.075781 19 6 0 -5.286569 -0.982328 0.210835 20 6 0 -4.810215 -0.423500 -2.099746 21 6 0 -3.199282 2.529236 1.301077 22 6 0 2.415498 -1.303190 2.383781 23 6 0 -5.696055 -0.785868 -1.098648 24 6 0 3.952194 -0.574302 0.499656 25 6 0 -2.796608 3.644125 -0.421173 26 6 0 5.150549 -0.725523 1.208334 27 6 0 3.987688 -0.017240 -0.784449 28 6 0 6.355417 -0.321173 0.656522 29 6 0 5.187291 0.388602 -1.347581 30 6 0 6.376830 0.239174 -0.626062 31 6 0 7.622638 0.657825 -1.202986 32 1 0 -1.531811 -1.999879 1.058749 33 1 0 -0.308655 1.079698 1.102044 34 1 0 -1.729324 0.428594 1.951056 35 1 0 -0.158116 -2.178135 -1.668069 36 1 0 -1.813812 -2.713997 -1.313559 37 1 0 -0.436525 -3.528278 -0.550773 38 1 0 -1.009720 1.181076 -1.368035 39 1 0 -2.757248 0.025042 -2.533756 40 1 0 -5.983813 -1.264690 0.989152 41 1 0 -5.164367 -0.280492 -3.113277 42 1 0 -3.607945 2.119688 2.213430 43 1 0 3.100211 -1.310091 3.218783 44 1 0 -2.865129 4.390459 -1.199314 45 1 0 5.151564 -1.173634 2.195726 46 1 0 3.060953 0.095247 -1.334423 47 1 0 7.278865 -0.442975 1.210976 48 1 0 5.206604 0.821632 -2.341224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601457 4.266525 6.292171 0.000000 5 N 5.072920 3.500411 6.084416 2.958007 0.000000 6 N 2.560173 5.326093 8.704851 3.095122 4.807510 7 N 5.961454 4.637738 6.400917 2.826078 1.353369 8 N 7.157607 4.704243 5.976146 4.774220 2.188291 9 N 9.348760 12.810250 15.745752 9.483607 11.050024 10 C 3.851416 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111418 6.371600 2.391991 3.829813 12 C 3.662650 2.938381 6.369666 2.406745 1.449420 13 C 5.013801 2.370152 4.133453 2.419435 2.855168 14 C 3.921316 4.123554 6.400154 2.821510 5.019270 15 C 1.745436 4.152765 7.837681 3.015302 4.310457 16 C 5.233191 1.352592 3.588132 3.734143 3.366612 17 C 6.249752 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245928 9.961517 4.363349 5.652080 19 C 6.540930 2.333366 2.343623 4.864353 4.393294 20 C 7.397924 4.108289 2.353728 4.133502 4.589541 21 C 5.940809 3.567630 5.813833 4.190039 1.340725 22 C 1.715843 6.005109 10.144843 5.112159 5.864806 23 C 7.495839 3.587786 1.340772 4.989369 4.890918 24 C 3.982047 7.620071 11.114147 5.148123 6.601198 25 C 7.097672 5.180864 6.301242 4.034389 2.089026 26 C 4.706722 8.722487 12.421283 6.529906 7.783260 27 C 4.968615 8.017618 11.037093 4.833398 6.602476 28 C 6.080643 9.990001 13.519646 7.444844 8.787906 29 C 6.287031 9.378323 12.253749 6.004711 7.757266 30 C 6.760105 10.285311 13.444598 7.220337 8.777177 31 C 8.191297 11.677941 14.705102 8.448441 10.014895 32 H 2.775942 2.365761 6.077554 3.304109 4.076248 33 H 3.336566 3.903167 7.419750 2.567143 2.075235 34 H 3.342427 2.315221 6.388812 3.352288 2.059571 35 H 4.387230 4.972917 6.948342 2.531351 5.200819 36 H 4.788417 3.935580 5.469955 3.112596 5.151750 37 H 3.828409 4.638663 7.093512 3.848329 5.928571 38 H 5.213359 4.583507 6.352666 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327629 3.852560 40 H 6.947514 2.570584 2.608060 5.835946 5.082164 41 H 8.350637 5.191191 2.597330 4.752526 5.396528 42 H 5.819467 3.141932 5.825369 4.845639 2.128205 43 H 2.452852 6.813757 11.103351 6.151756 6.680155 44 H 8.044381 6.183165 6.756148 4.635476 3.129852 45 H 4.440705 8.713812 12.665939 7.041148 8.076687 46 H 4.896769 7.383310 10.108329 3.878882 5.884712 47 H 6.781883 10.856905 14.516531 8.491940 9.724636 48 H 7.107953 9.841422 12.363958 6.144557 8.018096 6 7 8 9 10 6 N 0.000000 7 N 5.128783 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611965 10.690382 12.759202 0.000000 10 C 3.201984 2.981201 4.423805 10.330248 0.000000 11 C 2.490947 4.471818 5.864108 10.044600 1.558469 12 C 3.546749 2.429836 3.603241 10.345022 1.548969 13 C 4.651250 3.361887 4.202524 11.777018 1.536031 14 C 3.033965 5.406780 6.925940 10.125854 2.553598 15 C 1.297101 4.929671 6.486101 8.868928 2.546651 16 C 5.508873 4.202353 4.384154 12.882471 2.574553 17 C 5.474628 3.648186 4.514173 12.164904 2.548105 18 C 1.379164 6.025083 7.798718 6.864970 4.409807 19 C 6.841743 5.097182 4.855259 14.181158 3.864371 20 C 6.814169 4.638007 4.972138 13.521389 3.842375 21 C 6.045351 2.199915 1.323249 12.291793 3.533649 22 C 2.313953 6.501258 7.981584 7.766926 4.790923 23 C 7.380046 5.253965 5.111446 14.447254 4.328620 24 C 2.457776 6.734988 8.664391 5.389479 5.513613 25 C 6.438973 1.321936 1.355270 11.794967 4.084960 26 C 3.735786 7.970175 9.815321 4.831764 6.816749 27 C 2.840066 6.456610 8.560115 4.832805 5.542933 28 C 4.873355 8.815538 10.740585 3.509203 7.909236 29 C 4.222727 7.469101 9.602447 3.510193 6.836700 30 C 5.068971 8.593164 10.644500 2.595228 7.918905 31 C 6.470232 9.723426 11.790420 1.159907 9.240183 32 H 3.327751 4.961735 5.978090 10.939364 2.141034 33 H 2.958301 2.719631 4.199309 9.358107 2.164171 34 H 3.984490 3.304806 3.917192 10.987723 2.197615 35 H 2.806592 5.333237 7.109627 9.343490 2.828950 36 H 4.067803 5.511708 6.830684 11.088599 2.770944 37 H 3.275214 6.411637 7.883533 10.193955 3.500334 38 H 3.767296 1.994492 4.084701 9.645654 1.934833 39 H 5.244918 3.546446 4.833602 11.460798 2.712246 40 H 7.577528 5.918603 5.380273 15.024179 4.726070 41 H 7.553712 5.223289 5.576262 13.927961 4.711129 42 H 6.370310 3.227705 2.152409 12.887467 3.924275 43 H 3.356420 7.349216 8.728612 7.731821 5.807149 44 H 7.161164 2.101089 2.150113 11.994362 4.924055 45 H 4.090993 8.427742 10.126051 5.633785 7.124802 46 H 2.470223 5.641775 7.812014 5.650901 4.739330 47 H 5.836339 9.796697 11.662163 3.491277 8.897580 48 H 4.855122 7.553085 9.741024 3.492709 7.149238 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168589 3.087740 1.393788 3.843069 4.491973 17 C 3.564825 3.640091 1.394835 3.625706 4.911125 18 C 3.672512 4.406973 5.888881 4.292911 2.217589 19 C 4.448664 4.387792 2.448884 4.865577 5.831362 20 C 4.742548 4.799643 2.438428 4.687723 6.166936 21 C 4.829150 2.528576 3.455769 6.032740 5.411971 22 C 3.915522 4.547912 6.180645 4.770628 2.436396 23 C 5.075023 5.074525 2.792690 5.195449 6.528464 24 C 4.940211 5.517372 7.019197 5.351655 3.585572 25 C 5.612378 3.474717 4.082221 6.531044 6.171330 26 C 6.159805 6.697138 8.324845 6.588077 4.722601 27 C 5.223605 5.702514 7.005806 5.439304 4.124995 28 C 7.353193 7.809794 9.421982 7.673048 5.972284 29 C 6.584910 6.972271 8.273929 6.707055 5.509740 30 C 7.536857 7.930509 9.400818 7.725775 6.302170 31 C 8.917547 9.253826 10.702383 9.039725 7.719359 32 H 1.093467 2.822022 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182337 2.623365 34 H 2.745628 1.089025 2.864091 4.224503 3.068263 35 H 2.166967 4.188976 3.543381 1.090504 2.754195 36 H 2.171127 4.245855 2.706120 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224087 2.423410 2.714979 3.778766 3.754286 39 H 3.750655 3.881728 2.129997 3.627300 4.936289 40 H 5.162447 5.067568 3.424270 5.647782 6.474508 41 H 5.623021 5.708151 3.422477 5.388864 7.022414 42 H 4.986646 2.864443 3.751611 6.271702 5.565994 43 H 4.950511 5.418676 7.180147 5.814021 3.496090 44 H 6.467817 4.457815 4.880301 7.254508 7.021402 45 H 6.338986 6.915996 8.606235 6.862045 4.846491 46 H 4.579272 5.054856 6.143975 4.723249 3.723814 47 H 8.289083 8.736030 10.413646 8.629509 6.866353 48 H 7.051658 7.371471 8.509377 7.060973 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795511 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507467 4.150150 6.834380 4.228059 4.783236 22 C 6.653991 7.279245 1.367493 8.009150 8.549082 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768204 1.475717 9.252278 9.141085 25 C 4.679810 4.176698 7.309267 5.291825 4.839193 26 C 9.122453 9.132790 2.510165 10.487821 10.500068 27 C 8.070580 7.526650 2.483628 9.377304 8.904951 28 C 10.311125 10.121035 3.780564 11.669259 11.501253 29 C 9.388990 8.691887 3.763269 10.677539 10.058597 30 C 10.432043 9.925710 4.269777 11.757012 11.303135 31 C 11.779580 11.144969 5.705075 13.089561 12.511965 32 H 2.752653 3.847537 4.310249 3.981529 4.817571 33 H 4.137885 4.472834 3.614616 5.461304 5.724955 34 H 2.924113 4.162137 4.691578 4.203934 5.160130 35 H 4.569068 3.833384 4.108213 5.591177 4.990703 36 H 3.382813 3.002414 5.356049 4.169232 3.852648 37 H 4.562522 4.628513 4.322237 5.530356 5.582843 38 H 3.997692 2.875658 4.910851 5.046245 4.189729 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163344 8.900942 3.399592 1.083106 42 H 3.408180 4.635770 7.084810 4.055943 5.149441 43 H 7.571047 8.316343 2.212137 8.915899 9.573277 44 H 5.564346 4.715881 8.036225 6.059598 5.269567 45 H 9.261021 9.534276 2.740454 10.626901 10.874320 46 H 7.292843 6.555285 2.672249 8.557460 7.925283 47 H 11.250945 11.156314 4.655165 12.616708 12.534238 48 H 9.713951 8.762337 4.630497 10.948696 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883713 0.000000 23 C 4.794003 8.842637 0.000000 24 C 7.836953 2.538235 9.782026 0.000000 25 C 2.090758 7.714256 5.337659 8.011827 0.000000 26 C 8.962239 3.032470 11.089392 1.400410 9.214468 27 C 7.904840 3.763393 9.719279 1.400180 7.717787 28 C 9.991624 4.412566 12.187474 2.421603 10.032177 29 C 9.051647 4.946520 10.949363 2.421763 8.671753 30 C 10.032955 5.208665 12.125534 2.794252 9.787116 31 C 11.264389 6.620029 13.397115 4.229573 10.866917 32 H 4.832398 4.221651 4.844492 5.693783 5.970316 33 H 3.239831 3.839533 6.111257 4.610143 3.884120 34 H 2.644985 4.512857 5.148840 5.949118 4.135965 35 H 6.342228 4.879192 5.738589 4.915889 6.512688 36 H 6.020577 5.792043 4.340009 6.411932 6.495226 37 H 6.910547 4.657967 5.956814 5.393536 7.551831 38 H 3.706195 5.655070 5.089516 5.584819 3.186868 39 H 4.601340 7.259730 3.369525 7.387652 4.190743 40 H 4.716438 8.514394 2.161245 9.971985 6.020279 41 H 5.589513 9.419019 2.144021 9.810774 5.315669 42 H 1.080335 6.930150 4.875686 8.206722 3.150129 43 H 7.622443 1.079864 9.812711 2.942943 8.518568 44 H 3.134926 8.552265 5.900731 8.602978 1.080376 45 H 9.178686 2.745579 11.343460 2.162023 9.655693 46 H 7.215311 4.024585 8.804382 2.146265 6.909384 47 H 10.891912 5.076197 13.183341 3.404404 10.994702 48 H 9.318862 5.884795 11.090357 3.404816 8.700831 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804432 6.147610 8.073922 7.526061 8.390384 33 H 5.750915 4.818785 6.824279 6.056707 6.956187 34 H 7.015431 6.353423 8.221983 7.663039 8.508064 35 H 6.210129 4.757935 7.160876 5.938369 7.045188 36 H 7.669178 6.419491 8.737456 7.657853 8.733870 37 H 6.493480 5.652933 7.607467 6.899576 7.785959 38 H 6.944185 5.172100 7.784653 6.247509 7.483236 39 H 8.780651 6.968215 9.661180 8.040826 9.333623 40 H 11.149563 10.204540 12.379720 11.532010 12.556115 41 H 11.192492 9.447373 12.120993 10.522461 11.817594 42 H 9.263728 8.440816 10.375468 9.645394 10.549634 43 H 2.930446 4.299412 4.259050 5.300297 5.283871 44 H 9.809237 8.158494 10.519604 8.993237 10.147689 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270220 3.313877 0.000000 34 H 9.872169 2.594746 1.778499 0.000000 35 H 8.294522 3.058488 4.278979 4.728826 0.000000 36 H 10.021377 2.493458 4.742653 4.532188 1.775994 37 H 9.104885 2.475119 4.897101 4.856677 1.774472 38 H 8.649776 4.034890 2.569642 3.478566 3.478440 39 H 10.483958 4.302103 4.508542 4.618768 3.515520 40 H 13.915353 4.512834 6.141362 4.679011 6.467917 41 H 12.962914 5.792888 6.572442 6.160340 5.545469 42 H 11.829409 4.755465 3.633466 2.541230 6.740818 43 H 6.623978 5.157246 4.670336 5.287208 5.937299 44 H 11.132198 6.907460 4.774196 5.187606 7.119977 45 H 4.583851 6.829561 6.007299 7.069203 6.643090 46 H 4.598123 5.586619 4.273146 5.818269 3.954996 47 H 2.675286 8.948472 7.739565 9.080464 8.161396 48 H 2.675750 8.057728 6.506978 8.166103 6.183200 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813988 0.000000 39 H 3.143451 4.684449 2.397744 0.000000 40 H 4.979144 6.186082 6.023263 4.948233 0.000000 41 H 4.515213 6.282279 4.737420 2.494678 4.297680 42 H 6.246845 7.042602 4.523125 5.258042 4.312496 43 H 6.830864 5.624803 6.643519 8.317698 9.353759 44 H 7.182730 8.308136 3.710950 4.566097 6.818818 45 H 7.950111 6.656902 7.497098 9.292693 11.200926 46 H 5.626333 5.096704 4.213139 5.940942 9.436961 47 H 9.706060 8.494121 8.831166 10.722203 13.289961 48 H 7.927358 7.346586 6.302299 8.005908 11.860420 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462232 7.600886 0.000000 44 H 5.546849 4.165933 9.359547 0.000000 45 H 11.636222 9.358167 2.296371 10.332125 0.000000 46 H 8.423859 7.820475 4.765313 7.320216 4.294493 47 H 13.174202 11.229194 4.716390 11.492268 2.455403 48 H 10.457906 10.006302 6.316234 8.899065 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688561025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267280495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000439 -0.000003111 -0.000002075 2 9 0.000000352 -0.000002072 -0.000000358 3 9 -0.000000250 0.000001790 0.000000319 4 8 -0.000000267 0.000001503 0.000000551 5 7 0.000000354 -0.000000641 0.000003128 6 7 -0.000000048 -0.000000497 -0.000001438 7 7 -0.000000037 0.000000597 0.000003423 8 7 0.000000426 -0.000000760 0.000005192 9 7 -0.000000244 0.000001828 -0.000000344 10 6 0.000000028 0.000000123 0.000000092 11 6 0.000000055 -0.000000313 -0.000001636 12 6 0.000000165 -0.000001429 0.000001268 13 6 -0.000000029 0.000000587 0.000000200 14 6 -0.000000227 0.000001061 -0.000002810 15 6 0.000000290 -0.000001084 -0.000001705 16 6 0.000000089 -0.000000623 -0.000000015 17 6 -0.000000429 0.000002207 0.000000351 18 6 0.000000164 -0.000001367 -0.000001638 19 6 -0.000000072 -0.000000167 -0.000000128 20 6 -0.000000415 0.000002571 0.000000550 21 6 -0.000000099 -0.000001481 0.000003699 22 6 0.000000401 -0.000002904 -0.000001854 23 6 -0.000000207 0.000001408 0.000000240 24 6 0.000000103 -0.000000717 -0.000001340 25 6 -0.000000040 0.000000433 0.000005041 26 6 0.000000285 -0.000001568 -0.000001766 27 6 -0.000000143 0.000000845 -0.000000711 28 6 0.000000094 -0.000000791 -0.000001661 29 6 -0.000000032 0.000001411 -0.000000344 30 6 0.000000018 0.000000636 -0.000000857 31 6 -0.000000519 0.000001175 -0.000000463 32 1 0.000000162 -0.000001292 -0.000001955 33 1 0.000000266 -0.000001335 0.000001378 34 1 0.000000412 -0.000002324 0.000001035 35 1 -0.000000368 0.000001979 -0.000002455 36 1 -0.000000311 0.000001561 -0.000002796 37 1 -0.000000153 0.000000644 -0.000004038 38 1 -0.000000196 0.000001638 0.000001790 39 1 -0.000000479 0.000003034 0.000000657 40 1 0.000000188 -0.000001089 -0.000000251 41 1 -0.000000579 0.000003794 0.000000789 42 1 0.000000517 -0.000002584 0.000003360 43 1 0.000000602 -0.000003915 -0.000002028 44 1 -0.000000147 0.000001438 0.000005928 45 1 0.000000393 -0.000002696 -0.000002243 46 1 -0.000000270 0.000001438 -0.000000396 47 1 0.000000196 -0.000001546 -0.000001782 48 1 -0.000000437 0.000002605 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000118 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 79 110 145 DE= -3.50D-11 DEPred=-2.91D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00308 0.00373 0.00449 0.00479 0.00612 Eigenvalues --- 0.00723 0.01026 0.01191 0.01504 0.01593 Eigenvalues --- 0.01829 0.01973 0.02009 0.02086 0.02104 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02211 Eigenvalues --- 0.02214 0.02228 0.02250 0.02261 0.02278 Eigenvalues --- 0.02282 0.02286 0.02299 0.02385 0.02496 Eigenvalues --- 0.02569 0.02746 0.03365 0.04176 0.04249 Eigenvalues --- 0.05005 0.05248 0.05465 0.05617 0.05671 Eigenvalues --- 0.05783 0.06025 0.06665 0.06957 0.07095 Eigenvalues --- 0.07826 0.08551 0.08784 0.09347 0.12350 Eigenvalues --- 0.14631 0.15045 0.15390 0.15839 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16014 0.16016 Eigenvalues --- 0.16034 0.16128 0.16180 0.16426 0.16988 Eigenvalues --- 0.17862 0.19453 0.21959 0.22114 0.22720 Eigenvalues --- 0.22824 0.23125 0.23274 0.24022 0.24279 Eigenvalues --- 0.24618 0.24865 0.24987 0.25136 0.25391 Eigenvalues --- 0.25749 0.25957 0.26574 0.26872 0.27628 Eigenvalues --- 0.28854 0.29614 0.30010 0.31472 0.32295 Eigenvalues --- 0.32811 0.33803 0.33942 0.34524 0.34538 Eigenvalues --- 0.34619 0.34699 0.34776 0.35149 0.35475 Eigenvalues --- 0.35492 0.35529 0.35628 0.35677 0.35724 Eigenvalues --- 0.35792 0.35975 0.36097 0.36405 0.36490 Eigenvalues --- 0.37489 0.40769 0.42054 0.42642 0.43014 Eigenvalues --- 0.43545 0.44313 0.45748 0.46032 0.46721 Eigenvalues --- 0.47006 0.47536 0.47668 0.47914 0.48133 Eigenvalues --- 0.49088 0.49405 0.50112 0.52037 0.52591 Eigenvalues --- 0.52961 0.53762 0.55233 0.57293 0.61982 Eigenvalues --- 0.64772 0.66205 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.39084947D-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= 3.07572495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 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0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.096320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705505 2.595680 2 9 0 -3.549849 -0.990183 1.769157 3 9 0 -6.992508 -0.954783 -1.395887 4 8 0 -0.814903 0.233631 -1.268207 5 7 0 -2.115247 2.018407 0.699910 6 7 0 1.554690 -1.054348 0.250357 7 7 0 -1.846409 2.725123 -0.422537 8 7 0 -3.654854 3.571678 0.625271 9 7 0 8.629519 0.996535 -1.668686 10 6 0 -1.513368 -0.223565 -0.136424 11 6 0 -0.879272 -1.582861 0.286734 12 6 0 -1.363366 0.816531 1.001558 13 6 0 -2.998602 -0.432827 -0.467605 14 6 0 -0.818239 -2.562386 -0.889796 15 6 0 0.488386 -1.411219 0.896969 16 6 0 -3.943176 -0.800859 0.488940 17 6 0 -3.470813 -0.251689 -1.767516 18 6 0 2.657459 -0.985952 1.075776 19 6 0 -5.286564 -0.982352 0.210837 20 6 0 -4.810230 -0.423466 -2.099734 21 6 0 -3.199310 2.529216 1.301095 22 6 0 2.415495 -1.303164 2.383778 23 6 0 -5.696060 -0.785862 -1.098637 24 6 0 3.952205 -0.574302 0.499653 25 6 0 -2.796652 3.644118 -0.421150 26 6 0 5.150548 -0.725462 1.208365 27 6 0 3.987719 -0.017315 -0.784483 28 6 0 6.355422 -0.321128 0.656555 29 6 0 5.187328 0.388511 -1.347614 30 6 0 6.376855 0.239142 -0.626062 31 6 0 7.622669 0.657778 -1.202984 32 1 0 -1.531800 -1.999882 1.058727 33 1 0 -0.308666 1.079710 1.102045 34 1 0 -1.729327 0.428585 1.951056 35 1 0 -0.158107 -2.178100 -1.668095 36 1 0 -1.813799 -2.713977 -1.313587 37 1 0 -0.436505 -3.528257 -0.550812 38 1 0 -1.009727 1.181103 -1.368022 39 1 0 -2.757268 0.025096 -2.533749 40 1 0 -5.983800 -1.264735 0.989153 41 1 0 -5.164391 -0.280435 -3.113258 42 1 0 -3.607967 2.119659 2.213447 43 1 0 3.100202 -1.310062 3.218784 44 1 0 -2.865185 4.390455 -1.199288 45 1 0 5.151550 -1.173512 2.195786 46 1 0 3.060995 0.095126 -1.334485 47 1 0 7.278860 -0.442883 1.211038 48 1 0 5.206656 0.821483 -2.341282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447279 0.000000 3 F 8.752894 4.676608 0.000000 4 O 4.601451 4.266524 6.292172 0.000000 5 N 5.072897 3.500426 6.084398 2.958006 0.000000 6 N 2.560172 5.326086 8.704863 3.095141 4.807531 7 N 5.961435 4.637751 6.400895 2.826075 1.353370 8 N 7.157582 4.704261 5.976107 4.774216 2.188290 9 N 9.348762 12.810263 15.745787 9.483645 11.050089 10 C 3.851403 2.892438 5.669383 1.406347 2.467418 11 C 2.834922 3.111403 6.371605 2.391992 3.829814 12 C 3.662628 2.938389 6.369657 2.406744 1.449421 13 C 5.013787 2.370152 4.133453 2.419436 2.855162 14 C 3.921327 4.123536 6.400166 2.821510 5.019269 15 C 1.745436 4.152749 7.837684 3.015307 4.310460 16 C 5.233169 1.352592 3.588133 3.734143 3.366614 17 C 6.249748 3.613817 3.610372 2.745669 3.616501 18 C 2.534641 6.245916 9.961524 4.363363 5.652094 19 C 6.540911 2.333367 2.343623 4.864353 4.393290 20 C 7.397918 4.108289 2.353728 4.133503 4.589518 21 C 5.940783 3.567650 5.813804 4.190038 1.340725 22 C 1.715843 6.005085 10.144839 5.112162 5.864799 23 C 7.495826 3.587786 1.340772 4.989369 4.890901 24 C 3.982048 7.620067 11.114162 5.148146 6.601228 25 C 7.097651 5.180878 6.301207 4.034385 2.089025 26 C 4.706720 8.722469 12.421293 6.529921 7.783259 27 C 4.968619 8.017636 11.037122 4.833440 6.602558 28 C 6.080642 9.989990 13.519662 7.444866 8.787919 29 C 6.287035 9.378344 12.253782 6.004755 7.757353 30 C 6.760107 10.285318 13.444625 7.220371 8.777230 31 C 8.191299 11.677952 14.705134 8.448478 10.014955 32 H 2.775939 2.365741 6.077557 3.304109 4.076249 33 H 3.336549 3.903173 7.419742 2.567142 2.075234 34 H 3.342399 2.315230 6.388804 3.352288 2.059572 35 H 4.387242 4.972902 6.948355 2.531351 5.200818 36 H 4.788424 3.935562 5.469969 3.112594 5.151746 37 H 3.828429 4.638641 7.093525 3.848329 5.928571 38 H 5.213342 4.583514 6.352673 0.972432 2.489899 39 H 6.456335 4.491545 4.493568 2.327631 3.852535 40 H 6.947489 2.570584 2.608061 5.835946 5.082163 41 H 8.350636 5.191191 2.597329 4.752528 5.396499 42 H 5.819441 3.141955 5.825342 4.845639 2.128206 43 H 2.452851 6.813730 11.103342 6.151758 6.680145 44 H 8.044362 6.183178 6.756109 4.635471 3.129851 45 H 4.440700 8.713780 12.665943 7.041154 8.076653 46 H 4.896777 7.383343 10.108363 3.878938 5.884832 47 H 6.781879 10.856886 14.516544 8.491956 9.724630 48 H 7.107958 9.841454 12.364000 6.144610 8.018213 6 7 8 9 10 6 N 0.000000 7 N 5.128808 0.000000 8 N 6.977107 2.255001 0.000000 9 N 7.611968 10.690462 12.759288 0.000000 10 C 3.201996 2.981198 4.423801 10.330277 0.000000 11 C 2.490948 4.471817 5.864105 10.044604 1.558469 12 C 3.546766 2.429836 3.603241 10.345065 1.548969 13 C 4.651261 3.361879 4.202512 11.777049 1.536031 14 C 3.033961 5.406776 6.925934 10.125844 2.553597 15 C 1.297101 4.929674 6.486102 8.868930 2.546652 16 C 5.508876 4.202353 4.384152 12.882494 2.574552 17 C 5.474647 3.648159 4.514137 12.164944 2.548106 18 C 1.379164 6.025102 7.798734 6.864971 4.409814 19 C 6.841747 5.097176 4.855247 14.181184 3.864370 20 C 6.814187 4.637977 4.972094 13.521430 3.842375 21 C 6.045370 2.199916 1.323248 12.291864 3.533647 22 C 2.313953 6.501256 7.981577 7.766928 4.790920 23 C 7.380057 5.253945 5.111412 14.447287 4.328619 24 C 2.457777 6.735026 8.664426 5.389480 5.513628 25 C 6.438997 1.321936 1.355270 11.795060 4.084956 26 C 3.735791 7.970181 9.815321 4.831764 6.816753 27 C 2.840064 6.456704 8.560210 4.832806 5.542966 28 C 4.873359 8.815561 10.740602 3.509203 7.909246 29 C 4.222726 7.469203 9.602553 3.510194 6.836735 30 C 5.068974 8.593230 10.644567 2.595228 7.918930 31 C 6.470235 9.723500 11.790498 1.159907 9.240210 32 H 3.327750 4.961734 5.978087 10.939365 2.141034 33 H 2.958322 2.719631 4.199309 9.358153 2.164171 34 H 3.984500 3.304806 3.917192 10.987757 2.197615 35 H 2.806591 5.333233 7.109621 9.343484 2.828949 36 H 4.067802 5.511700 6.830674 11.088593 2.770942 37 H 3.275204 6.411634 7.883528 10.193929 3.500334 38 H 3.767310 1.994487 4.084699 9.645700 1.934834 39 H 5.244943 3.546410 4.833561 11.460844 2.712248 40 H 7.577527 5.918601 5.380269 15.024199 4.726069 41 H 7.553734 5.223252 5.576206 13.928008 4.711130 42 H 6.370327 3.227706 2.152409 12.887530 3.924275 43 H 3.356420 7.349211 8.728601 7.731824 5.807144 44 H 7.161190 2.101088 2.150113 11.994468 4.924050 45 H 4.091001 8.427716 10.126011 5.633784 7.124796 46 H 2.470216 5.641910 7.812150 5.650902 4.739378 47 H 5.836344 9.796702 11.662158 3.491277 8.897585 48 H 4.855119 7.553222 9.741169 3.492710 7.149282 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528504 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898757 3.870193 2.494992 0.000000 16 C 3.168583 3.087741 1.393788 3.843062 4.491967 17 C 3.564835 3.640082 1.394835 3.625723 4.911135 18 C 3.672513 4.406982 5.888887 4.292912 2.217590 19 C 4.448662 4.387790 2.448884 4.865576 5.831359 20 C 4.742558 4.799632 2.438428 4.687742 6.166945 21 C 4.829149 2.528577 3.455760 6.032737 5.411972 22 C 3.915522 4.547904 6.180640 4.770635 2.436396 23 C 5.075027 5.074516 2.792690 5.195458 6.528467 24 C 4.940212 5.517393 7.019211 5.351652 3.585573 25 C 5.612375 3.474717 4.082208 6.531037 6.171332 26 C 6.159810 6.697133 8.324851 6.588094 4.722604 27 C 5.223605 5.702575 7.005836 5.439275 4.124995 28 C 7.353199 7.809800 9.421994 7.673059 5.972287 29 C 6.584910 6.972332 8.273963 6.707028 5.509741 30 C 7.536861 7.930545 9.400842 7.725768 6.302173 31 C 8.917551 9.253866 10.702410 9.039716 7.719362 32 H 1.093468 2.822025 2.633791 2.149958 2.110412 33 H 2.842465 1.091674 3.462271 4.182339 2.623370 34 H 2.745628 1.089025 2.864090 4.224504 3.068261 35 H 2.166967 4.188975 3.543383 1.090504 2.754199 36 H 2.171127 4.245853 2.706120 1.092575 3.447288 37 H 2.163814 4.705965 4.019073 1.092491 2.726416 38 H 3.224086 2.423404 2.714986 3.778767 3.754285 39 H 3.750669 3.881717 2.129997 3.627324 4.936304 40 H 5.162441 5.067567 3.424270 5.647776 6.474499 41 H 5.623033 5.708138 3.422477 5.388889 7.022427 42 H 4.986647 2.864445 3.751606 6.271702 5.565996 43 H 4.950510 5.418665 7.180140 5.814028 3.496090 44 H 6.467813 4.457815 4.880288 7.254500 7.021406 45 H 6.338995 6.915966 8.606232 6.862081 4.846497 46 H 4.579268 5.054948 6.144016 4.723195 3.723813 47 H 8.289089 8.736022 10.413652 8.629531 6.866356 48 H 7.051656 7.371553 8.509419 7.060930 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629255 6.795526 0.000000 19 C 1.383825 2.782931 7.990972 0.000000 20 C 2.755983 1.390652 8.134287 2.424456 0.000000 21 C 3.507467 4.150123 6.834392 4.228049 4.783203 22 C 6.653977 7.279249 1.367493 8.009139 8.549084 23 C 2.365001 2.384211 8.634199 1.386008 1.384998 24 C 7.898638 7.768226 1.475717 9.252285 9.141107 25 C 4.679808 4.176662 7.309286 5.291815 4.839151 26 C 9.122448 9.132808 2.510165 10.487819 10.500086 27 C 8.070604 7.526685 2.483629 9.377328 8.904984 28 C 10.311127 10.121058 3.780564 11.669263 11.501277 29 C 9.389017 8.691926 3.763271 10.677568 10.058636 30 C 10.432059 9.925744 4.269779 11.757031 11.303168 31 C 11.779601 11.145006 5.705077 13.089584 12.512003 32 H 2.752644 3.847545 4.310248 3.981524 4.817579 33 H 4.137885 4.472826 3.614630 5.461302 5.724945 34 H 2.924114 4.162130 4.691580 4.203931 5.160121 35 H 4.569063 3.833401 4.108218 5.591177 4.990721 36 H 3.382805 3.002433 5.356051 4.169231 3.852669 37 H 4.562513 4.628530 4.322235 5.530354 5.582862 38 H 3.997700 2.875662 4.910858 5.046253 4.189734 39 H 3.350407 1.082991 6.585602 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839015 2.163343 8.900961 3.399592 1.083106 42 H 3.408183 4.635749 7.084820 4.055935 5.149412 43 H 7.571031 8.316344 2.212138 8.915883 9.573276 44 H 5.564343 4.715842 8.036247 6.059586 5.269519 45 H 9.261006 9.534289 2.740454 10.626889 10.874333 46 H 7.292878 6.555327 2.672252 8.557495 7.925322 47 H 11.250940 11.156334 4.655165 12.616707 12.534260 48 H 9.713988 8.762384 4.630498 10.948735 10.096843 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.793977 8.842632 0.000000 24 C 7.836983 2.538236 9.782040 0.000000 25 C 2.090758 7.714253 5.337629 8.011868 0.000000 26 C 8.962235 3.032465 11.089400 1.400410 9.214474 27 C 7.904925 3.763399 9.719307 1.400180 7.717888 28 C 9.991636 4.412563 12.187489 2.421604 10.032202 29 C 9.051739 4.946525 10.949396 2.421763 8.671866 30 C 10.033010 5.208667 12.125561 2.794253 9.787189 31 C 11.264453 6.620031 13.397146 4.229574 10.867002 32 H 4.832397 4.221648 4.844494 5.693782 5.970312 33 H 3.239832 3.839529 6.111250 4.610169 3.884120 34 H 2.644986 4.512843 5.148833 5.949131 4.135964 35 H 6.342225 4.879202 5.738599 4.915889 6.512681 36 H 6.020570 5.792049 4.340020 6.411931 6.495215 37 H 6.910544 4.657978 5.956824 5.393524 7.551826 38 H 3.706193 5.655062 5.089522 5.584839 3.186866 39 H 4.601309 7.259740 3.369525 7.387681 4.190697 40 H 4.716435 8.514377 2.161246 9.971986 6.020275 41 H 5.589472 9.419026 2.144021 9.810801 5.315614 42 H 1.080335 6.930139 4.875663 8.206748 3.150129 43 H 7.622430 1.079864 9.812702 2.942945 8.518563 44 H 3.134926 8.552265 5.900698 8.603024 1.080376 45 H 9.178645 2.745568 11.343462 2.162023 9.655663 46 H 7.215434 4.024594 8.804418 2.146265 6.909526 47 H 10.891901 5.076191 13.183352 3.404404 10.994705 48 H 9.318987 5.884802 11.090398 3.404816 8.700983 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526060 8.390385 33 H 5.750910 4.818857 6.824286 6.056777 6.956227 34 H 7.015418 6.353473 8.221981 7.663091 8.508091 35 H 6.210153 4.757903 7.160894 5.938340 7.045184 36 H 7.669196 6.419467 8.737468 7.657831 8.733866 37 H 6.493498 5.652882 7.607475 6.899526 7.785938 38 H 6.944188 5.172155 7.784666 6.247568 7.483273 39 H 8.780678 6.968255 9.661212 8.040870 9.333664 40 H 11.149555 10.204560 12.379717 11.532034 12.556128 41 H 11.192517 9.447410 12.121024 10.522504 11.817633 42 H 9.263718 8.440894 10.375474 9.645478 10.549683 43 H 2.930437 4.299423 4.259045 5.300306 5.283874 44 H 9.809249 8.158602 10.519636 8.993360 10.147772 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270264 3.313883 0.000000 34 H 9.872200 2.594749 1.778500 0.000000 35 H 8.294517 3.058488 4.278980 4.728826 0.000000 36 H 10.021372 2.493457 4.742653 4.532188 1.775994 37 H 9.104861 2.475119 4.897105 4.856679 1.774471 38 H 8.649818 4.034890 2.569630 3.478562 3.478440 39 H 10.484002 4.302115 4.508532 4.618760 3.515546 40 H 13.915370 4.512825 6.141361 4.679010 6.467913 41 H 12.962958 5.792898 6.572430 6.160329 5.545494 42 H 11.829466 4.755467 3.633468 2.541233 6.740818 43 H 6.623982 5.157242 4.670329 5.287190 5.937310 44 H 11.132294 6.907456 4.774196 5.187606 7.119969 45 H 4.583850 6.829565 6.007265 7.069164 6.643134 46 H 4.598123 5.586617 4.273254 5.818347 3.954930 47 H 2.675287 8.948473 7.739555 9.080447 8.161425 48 H 2.675750 8.057726 6.507070 8.166174 6.183152 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813989 0.000000 39 H 3.143477 4.684474 2.397743 0.000000 40 H 4.979138 6.186074 6.023272 4.948234 0.000000 41 H 4.515241 6.282307 4.737423 2.494679 4.297680 42 H 6.246842 7.042602 4.523125 5.258018 4.312494 43 H 6.830869 5.624815 6.643509 8.317706 9.353737 44 H 7.182717 8.308129 3.710948 4.566047 6.818813 45 H 7.950146 6.656950 7.497084 9.292715 11.200906 46 H 5.626288 5.096622 4.213223 5.940987 9.436993 47 H 9.706083 8.494145 8.831169 10.722233 13.289952 48 H 7.927321 7.346515 6.302378 8.005958 11.860456 41 42 43 44 45 41 H 0.000000 42 H 6.046213 0.000000 43 H 10.462236 7.600869 0.000000 44 H 5.546787 4.165933 9.359545 0.000000 45 H 11.636244 9.358120 2.296345 10.332099 0.000000 46 H 8.423898 7.820588 4.765328 7.320364 4.294493 47 H 13.174233 11.229177 4.716379 11.492278 2.455401 48 H 10.457953 10.006417 6.316246 8.899232 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833551 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2683426756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262146129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1993 882. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003190 -0.000001857 2 9 0.000000293 -0.000002085 -0.000000342 3 9 0.000000007 0.000001758 0.000000377 4 8 -0.000000025 0.000001233 0.000000745 5 7 0.000000750 -0.000001138 0.000002797 6 7 0.000000329 -0.000000310 -0.000001788 7 7 -0.000000296 0.000000429 0.000004214 8 7 -0.000000091 -0.000000499 0.000005035 9 7 0.000000007 0.000001980 -0.000000522 10 6 -0.000000101 0.000000277 -0.000000138 11 6 -0.000000134 -0.000000510 -0.000001540 12 6 0.000000086 -0.000001096 0.000001649 13 6 -0.000000084 0.000000556 0.000000140 14 6 -0.000000184 0.000001087 -0.000002784 15 6 -0.000000075 -0.000001034 -0.000001725 16 6 -0.000000258 -0.000000492 -0.000000356 17 6 -0.000000255 0.000002067 0.000000664 18 6 0.000000108 -0.000001520 -0.000001605 19 6 0.000000568 -0.000000196 0.000000403 20 6 -0.000000279 0.000002616 0.000000521 21 6 0.000000305 -0.000001361 0.000003554 22 6 0.000000330 -0.000002878 -0.000001959 23 6 -0.000000773 0.000001417 -0.000000057 24 6 -0.000000066 -0.000000498 -0.000001322 25 6 -0.000000032 0.000000724 0.000004914 26 6 0.000000318 -0.000001730 -0.000001548 27 6 -0.000000042 0.000000864 -0.000000746 28 6 0.000000437 -0.000000826 -0.000001480 29 6 -0.000000398 0.000001508 -0.000000551 30 6 -0.000000046 0.000000637 -0.000000852 31 6 -0.000000792 0.000000967 -0.000000260 32 1 0.000000201 -0.000001149 -0.000002085 33 1 0.000000254 -0.000001444 0.000001479 34 1 0.000000457 -0.000002319 0.000000943 35 1 -0.000000296 0.000001983 -0.000002589 36 1 -0.000000195 0.000001601 -0.000002744 37 1 -0.000000172 0.000000664 -0.000004007 38 1 -0.000000426 0.000001551 0.000001649 39 1 -0.000000492 0.000003028 0.000000641 40 1 0.000000057 -0.000001090 -0.000000290 41 1 -0.000000602 0.000003761 0.000000695 42 1 0.000000617 -0.000002665 0.000003305 43 1 0.000000571 -0.000003928 -0.000002055 44 1 -0.000000108 0.000001466 0.000005943 45 1 0.000000422 -0.000002789 -0.000002388 46 1 -0.000000226 0.000001527 -0.000000343 47 1 0.000000177 -0.000001652 -0.000001856 48 1 -0.000000449 0.000002696 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005943 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000122 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 67 79 110 146 DE= 2.27D-12 DEPred=-5.10D-11 R=-4.46D-02 Trust test=-4.46D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00302 0.00363 0.00445 0.00470 0.00625 Eigenvalues --- 0.00688 0.01016 0.01197 0.01500 0.01595 Eigenvalues --- 0.01830 0.01962 0.01984 0.02083 0.02104 Eigenvalues --- 0.02151 0.02169 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02229 0.02251 0.02254 0.02278 Eigenvalues --- 0.02280 0.02288 0.02294 0.02360 0.02496 Eigenvalues --- 0.02553 0.02750 0.03239 0.04169 0.04211 Eigenvalues --- 0.04980 0.05205 0.05456 0.05615 0.05643 Eigenvalues --- 0.05727 0.06021 0.06672 0.06903 0.07096 Eigenvalues --- 0.07804 0.08503 0.08767 0.09344 0.12269 Eigenvalues --- 0.14616 0.14958 0.15385 0.15839 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16016 Eigenvalues --- 0.16034 0.16128 0.16177 0.16422 0.16961 Eigenvalues --- 0.17804 0.19383 0.21962 0.22118 0.22672 Eigenvalues --- 0.22832 0.23120 0.23268 0.24015 0.24264 Eigenvalues --- 0.24624 0.24868 0.24962 0.25083 0.25224 Eigenvalues --- 0.25760 0.25952 0.26602 0.26731 0.27629 Eigenvalues --- 0.28854 0.29569 0.30029 0.31479 0.32261 Eigenvalues --- 0.32786 0.33806 0.33954 0.34522 0.34537 Eigenvalues --- 0.34607 0.34700 0.34770 0.35147 0.35475 Eigenvalues --- 0.35493 0.35529 0.35626 0.35678 0.35726 Eigenvalues --- 0.35790 0.35976 0.36096 0.36406 0.36483 Eigenvalues --- 0.37452 0.40776 0.42037 0.42633 0.43006 Eigenvalues --- 0.43556 0.44327 0.45754 0.46035 0.46715 Eigenvalues --- 0.47026 0.47495 0.47659 0.47896 0.48115 Eigenvalues --- 0.49134 0.49407 0.50122 0.52004 0.52573 Eigenvalues --- 0.52833 0.53765 0.55274 0.57307 0.62008 Eigenvalues --- 0.64740 0.66129 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.62537851D-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= 3.02396176D-03 Quartic linear search produced a step of -0.54438. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.442137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705534 2.595682 2 9 0 -3.549860 -0.990136 1.769167 3 9 0 -6.992508 -0.954771 -1.395889 4 8 0 -0.814897 0.233603 -1.268212 5 7 0 -2.115218 2.018404 0.699898 6 7 0 1.554681 -1.054364 0.250360 7 7 0 -1.846381 2.725112 -0.422554 8 7 0 -3.654805 3.571697 0.625266 9 7 0 8.629485 0.996607 -1.668675 10 6 0 -1.513364 -0.223579 -0.136426 11 6 0 -0.879281 -1.582877 0.286740 12 6 0 -1.363349 0.816523 1.001550 13 6 0 -2.998600 -0.432830 -0.467605 14 6 0 -0.818253 -2.562411 -0.889784 15 6 0 0.488379 -1.411240 0.896973 16 6 0 -3.943181 -0.800833 0.488945 17 6 0 -3.470805 -0.251717 -1.767522 18 6 0 2.657451 -0.985969 1.075777 19 6 0 -5.286569 -0.982320 0.210842 20 6 0 -4.810223 -0.423489 -2.099740 21 6 0 -3.199269 2.529232 1.301091 22 6 0 2.415491 -1.303188 2.383777 23 6 0 -5.696059 -0.785856 -1.098639 24 6 0 3.952193 -0.574304 0.499655 25 6 0 -2.796611 3.644121 -0.421163 26 6 0 5.150542 -0.725492 1.208350 27 6 0 3.987694 -0.017273 -0.784463 28 6 0 6.355411 -0.321139 0.656541 29 6 0 5.187298 0.388570 -1.347592 30 6 0 6.376831 0.239176 -0.626056 31 6 0 7.622639 0.657832 -1.202975 32 1 0 -1.531812 -1.999888 1.058735 33 1 0 -0.308646 1.079690 1.102031 34 1 0 -1.729309 0.428586 1.951052 35 1 0 -0.158118 -2.178134 -1.668084 36 1 0 -1.813814 -2.713997 -1.313574 37 1 0 -0.436526 -3.528282 -0.550793 38 1 0 -1.009721 1.181074 -1.368040 39 1 0 -2.757255 0.025044 -2.533759 40 1 0 -5.983811 -1.264680 0.989161 41 1 0 -5.164379 -0.280479 -3.113269 42 1 0 -3.607922 2.119684 2.213448 43 1 0 3.100200 -1.310084 3.218783 44 1 0 -2.865140 4.390454 -1.199303 45 1 0 5.151553 -1.173578 2.195753 46 1 0 3.060964 0.095188 -1.334451 47 1 0 7.278854 -0.442914 1.211010 48 1 0 5.206616 0.821576 -2.341245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072905 3.500406 6.084411 2.958008 0.000000 6 N 2.560173 5.326090 8.704855 3.095128 4.807510 7 N 5.961445 4.637731 6.400902 2.826078 1.353370 8 N 7.157589 4.704237 5.976140 4.774224 2.188291 9 N 9.348761 12.810243 15.745760 9.483612 11.050016 10 C 3.851409 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391992 3.829813 12 C 3.662636 2.938380 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921321 4.123559 6.400162 2.821509 5.019270 15 C 1.745436 4.152760 7.837681 3.015305 4.310454 16 C 5.233180 1.352592 3.588132 3.734143 3.366608 17 C 6.249747 3.613817 3.610372 2.745669 3.616522 18 C 2.534640 6.245920 9.961517 4.363352 5.652072 19 C 6.540920 2.333366 2.343623 4.864353 4.393289 20 C 7.397918 4.108290 2.353728 4.133502 4.589539 21 C 5.940788 3.567626 5.813832 4.190043 1.340725 22 C 1.715843 6.005095 10.144837 5.112158 5.864789 23 C 7.495830 3.587786 1.340772 4.989369 4.890913 24 C 3.982048 7.620063 11.114149 5.148127 6.601190 25 C 7.097660 5.180855 6.301226 4.034391 2.089026 26 C 4.706722 8.722473 12.421284 6.529907 7.783236 27 C 4.968616 8.017618 11.037100 4.833408 6.602488 28 C 6.080643 9.989989 13.519649 7.444845 8.787883 29 C 6.287032 9.378323 12.253757 6.004719 7.757275 30 C 6.760105 10.285304 13.444604 7.220342 8.777170 31 C 8.191297 11.677934 14.705109 8.448446 10.014886 32 H 2.775941 2.365762 6.077553 3.304109 4.076248 33 H 3.336558 3.903168 7.419748 2.567140 2.075235 34 H 3.342405 2.315223 6.388815 3.352288 2.059571 35 H 4.387236 4.972921 6.948351 2.531349 5.200819 36 H 4.788420 3.935587 5.469965 3.112594 5.151751 37 H 3.828419 4.638668 7.093521 3.848328 5.928572 38 H 5.213354 4.583505 6.352665 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852562 40 H 6.947502 2.570584 2.608060 5.835946 5.082158 41 H 8.350632 5.191191 2.597330 4.752527 5.396526 42 H 5.819442 3.141932 5.825377 4.845643 2.128205 43 H 2.452851 6.813740 11.103342 6.151754 6.680135 44 H 8.044371 6.183155 6.756127 4.635478 3.129852 45 H 4.440704 8.713794 12.665938 7.041146 8.076651 46 H 4.896771 7.383316 10.108338 3.878897 5.884743 47 H 6.781881 10.856889 14.516532 8.491939 9.724604 48 H 7.107954 9.841425 12.363969 6.144569 8.018117 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690384 12.759194 0.000000 10 C 3.201985 2.981199 4.423806 10.330248 0.000000 11 C 2.490948 4.471818 5.864109 10.044601 1.558469 12 C 3.546746 2.429837 3.603241 10.345012 1.548969 13 C 4.651252 3.361880 4.202524 11.777021 1.536031 14 C 3.033966 5.406778 6.925943 10.125860 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546650 16 C 5.508873 4.202343 4.384149 12.882470 2.574552 17 C 5.474633 3.648178 4.514176 12.164913 2.548105 18 C 1.379164 6.025083 7.798709 6.864970 4.409804 19 C 6.841744 5.097170 4.855252 14.181160 3.864371 20 C 6.814174 4.637995 4.972139 13.521399 3.842375 21 C 6.045348 2.199915 1.323249 12.291781 3.533652 22 C 2.313953 6.501250 7.981564 7.766926 4.790917 23 C 7.380050 5.253952 5.111441 14.447261 4.328620 24 C 2.457777 6.734989 8.664382 5.389479 5.513612 25 C 6.438978 1.321936 1.355270 11.794968 4.084959 26 C 3.735789 7.970160 9.815292 4.831764 6.816743 27 C 2.840065 6.456631 8.560131 4.832805 5.542938 28 C 4.873357 8.815525 10.740557 3.509202 7.909231 29 C 4.222726 7.469121 9.602461 3.510193 6.836704 30 C 5.068972 8.593166 10.644493 2.595228 7.918905 31 C 6.470233 9.723428 11.790412 1.159907 9.240182 32 H 3.327751 4.961733 5.978090 10.939365 2.141034 33 H 2.958297 2.719633 4.199308 9.358093 2.164170 34 H 3.984481 3.304807 3.917192 10.987707 2.197616 35 H 2.806594 5.333235 7.109629 9.343498 2.828949 36 H 4.067805 5.511705 6.830688 11.088606 2.770944 37 H 3.275213 6.411635 7.883536 10.193961 3.500335 38 H 3.767301 1.994492 4.084705 9.645658 1.934833 39 H 5.244925 3.546441 4.833609 11.460810 2.712247 40 H 7.577528 5.918590 5.380263 15.024179 4.726070 41 H 7.553719 5.223278 5.576263 13.927975 4.711129 42 H 6.370304 3.227705 2.152409 12.887448 3.924279 43 H 3.356420 7.349204 8.728586 7.731821 5.807142 44 H 7.161172 2.101088 2.150113 11.994370 4.924054 45 H 4.090997 8.427716 10.126006 5.633784 7.124793 46 H 2.470219 5.641817 7.812053 5.650901 4.739341 47 H 5.836341 9.796675 11.662123 3.491276 8.897573 48 H 4.855121 7.553118 9.741054 3.492709 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491971 17 C 3.564826 3.640091 1.394835 3.625709 4.911127 18 C 3.672513 4.406963 5.888880 4.292915 2.217589 19 C 4.448665 4.387791 2.448884 4.865584 5.831361 20 C 4.742550 4.799643 2.438428 4.687729 6.166938 21 C 4.829150 2.528576 3.455772 6.032743 5.411966 22 C 3.915522 4.547896 6.180638 4.770634 2.436396 23 C 5.075025 5.074523 2.792690 5.195456 6.528464 24 C 4.940211 5.517362 7.019197 5.351659 3.585573 25 C 5.612378 3.474717 4.082216 6.531044 6.171330 26 C 6.159808 6.697115 8.324842 6.588092 4.722602 27 C 5.223604 5.702519 7.005811 5.439296 4.124995 28 C 7.353196 7.809773 9.421980 7.673062 5.972286 29 C 6.584909 6.972273 8.273935 6.707050 5.509740 30 C 7.536858 7.930499 9.400820 7.725780 6.302171 31 C 8.917548 9.253816 10.702385 9.039730 7.719360 32 H 1.093468 2.822024 2.633790 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623363 34 H 2.745627 1.089025 2.864094 4.224504 3.068254 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754288 39 H 3.750655 3.881729 2.129997 3.627300 4.936292 40 H 5.162449 5.067566 3.424270 5.647790 6.474505 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986647 2.864443 3.751619 6.271707 5.565987 43 H 4.950510 5.418657 7.180139 5.814027 3.496090 44 H 6.467817 4.457815 4.880294 7.254507 7.021404 45 H 6.338991 6.915965 8.606229 6.862068 4.846494 46 H 4.579268 5.054876 6.143985 4.723228 3.723812 47 H 8.289087 8.736002 10.413641 8.629528 6.866355 48 H 7.051655 7.371482 8.509385 7.060960 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795513 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507466 4.150155 6.834367 4.228057 4.783240 22 C 6.653981 7.279242 1.367493 8.009141 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898630 7.768208 1.475717 9.252276 9.141090 25 C 4.679801 4.176693 7.309264 5.291812 4.839184 26 C 9.122446 9.132793 2.510165 10.487816 10.500071 27 C 8.070583 7.526658 2.483629 9.377308 8.904960 28 C 10.311119 10.121039 3.780564 11.669255 11.501258 29 C 9.388993 8.691896 3.763270 10.677544 10.058607 30 C 10.432041 9.925717 4.269778 11.757013 11.303143 31 C 11.779579 11.144977 5.705075 13.089562 12.511974 32 H 2.752652 3.847535 4.310249 3.981529 4.817570 33 H 4.137884 4.472832 3.614605 5.461303 5.724952 34 H 2.924116 4.162140 4.691560 4.203937 5.160133 35 H 4.569073 3.833388 4.108219 5.591184 4.990709 36 H 3.382820 3.002418 5.356052 4.169242 3.852655 37 H 4.562527 4.628516 4.322242 5.530364 5.582848 38 H 3.997691 2.875658 4.910852 5.046243 4.189728 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408186 4.635781 7.084792 4.055949 5.149452 43 H 7.571035 8.316338 2.212137 8.915887 9.573271 44 H 5.564335 4.715873 8.036226 6.059582 5.269553 45 H 9.261011 9.534277 2.740454 10.626893 10.874322 46 H 7.292851 6.555296 2.672250 8.557469 7.925293 47 H 11.250936 11.156316 4.655165 12.616702 12.534242 48 H 9.713958 8.762349 4.630497 10.948704 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794003 8.842630 0.000000 24 C 7.836941 2.538235 9.782028 0.000000 25 C 2.090758 7.714244 5.337646 8.011826 0.000000 26 C 8.962208 3.032469 11.089392 1.400410 9.214448 27 C 7.904850 3.763396 9.719285 1.400180 7.717809 28 C 9.991594 4.412565 12.187475 2.421604 10.032159 29 C 9.051655 4.946522 10.949371 2.421763 8.671774 30 C 10.032943 5.208666 12.125539 2.794253 9.787117 31 C 11.264377 6.620029 13.397121 4.229573 10.866918 32 H 4.832399 4.221650 4.844491 5.693783 5.970314 33 H 3.239830 3.839519 6.111255 4.610130 3.884120 34 H 2.644985 4.512833 5.148843 5.949101 4.135965 35 H 6.342230 4.879199 5.738597 4.915895 6.512688 36 H 6.020582 5.792048 4.340018 6.411936 6.495225 37 H 6.910549 4.657977 5.956822 5.393540 7.551831 38 H 3.706198 5.655066 5.089514 5.584821 3.186871 39 H 4.601347 7.259729 3.369525 7.387659 4.190742 40 H 4.716433 8.514383 2.161245 9.971981 6.020264 41 H 5.589517 9.419017 2.144021 9.810781 5.315660 42 H 1.080335 6.930121 4.875695 8.206704 3.150129 43 H 7.622414 1.079864 9.812702 2.942944 8.518552 44 H 3.134926 8.552257 5.900714 8.602982 1.080376 45 H 9.178641 2.745576 11.343458 2.162023 9.655660 46 H 7.215343 4.024588 8.804391 2.146265 6.909429 47 H 10.891870 5.076195 13.183341 3.404404 10.994673 48 H 9.318884 5.884797 11.090367 3.404816 8.700868 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073924 7.526060 8.390385 33 H 5.750888 4.818789 6.824253 6.056707 6.956173 34 H 7.015402 6.353421 8.221955 7.663035 8.508048 35 H 6.210146 4.757927 7.160892 5.938363 7.045195 36 H 7.669193 6.419484 8.737469 7.657849 8.733876 37 H 6.493500 5.652920 7.607485 6.899566 7.785964 38 H 6.944179 5.172114 7.784648 6.247522 7.483239 39 H 8.780657 6.968226 9.661187 8.040838 9.333634 40 H 11.149556 10.204542 12.379713 11.532013 12.556113 41 H 11.192498 9.447383 12.121001 10.522474 11.817605 42 H 9.263690 8.440820 10.375432 9.645396 10.549616 43 H 2.930442 4.299416 4.259048 5.300300 5.283872 44 H 9.809223 8.158522 10.519592 8.993265 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270205 3.313882 0.000000 34 H 9.872152 2.594748 1.778499 0.000000 35 H 8.294529 3.058488 4.278973 4.728824 0.000000 36 H 10.021383 2.493458 4.742652 4.532191 1.775994 37 H 9.104891 2.475120 4.897100 4.856678 1.774472 38 H 8.649779 4.034890 2.569637 3.478565 3.478438 39 H 10.483969 4.302101 4.508540 4.618771 3.515523 40 H 13.915351 4.512834 6.141361 4.679014 6.467924 41 H 12.962927 5.792886 6.572439 6.160343 5.545475 42 H 11.829390 4.755467 3.633464 2.541230 6.740822 43 H 6.623979 5.157244 4.670320 5.287180 5.937307 44 H 11.132205 6.907458 4.774197 5.187606 7.119977 45 H 4.583851 6.829566 6.007264 7.069164 6.643116 46 H 4.598123 5.586616 4.273167 5.818282 3.954971 47 H 2.675286 8.948475 7.739532 9.080429 8.161418 48 H 2.675750 8.057726 6.506987 8.166108 6.183186 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143450 4.684449 2.397745 0.000000 40 H 4.979155 6.186091 6.023261 4.948233 0.000000 41 H 4.515218 6.282285 4.737419 2.494678 4.297680 42 H 6.246854 7.042606 4.523129 5.258053 4.312499 43 H 6.830869 5.624814 6.643513 8.317697 9.353745 44 H 7.182728 8.308135 3.710953 4.566094 6.818800 45 H 7.950133 6.656934 7.497087 9.292698 11.200915 46 H 5.626315 5.096674 4.213165 5.940954 9.436969 47 H 9.706079 8.494147 8.831156 10.722210 13.289952 48 H 7.927347 7.346566 6.302319 8.005921 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046260 0.000000 43 H 10.462229 7.600849 0.000000 44 H 5.546835 4.165933 9.359535 0.000000 45 H 11.636228 9.358114 2.296360 10.332097 0.000000 46 H 8.423870 7.820500 4.765319 7.320266 4.294493 47 H 13.174211 11.229145 4.716385 11.492244 2.455402 48 H 10.457920 10.006318 6.316239 8.899110 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694184622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272903975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3365 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000444 -0.000003132 -0.000002042 2 9 0.000000301 -0.000002068 -0.000000478 3 9 -0.000000232 0.000001768 0.000000315 4 8 -0.000000212 0.000001377 0.000000517 5 7 0.000000176 -0.000000819 0.000003010 6 7 0.000000036 -0.000000374 -0.000001485 7 7 0.000000024 0.000000597 0.000003737 8 7 0.000000053 -0.000000788 0.000005140 9 7 -0.000000242 0.000001815 -0.000000395 10 6 0.000000018 0.000000222 0.000000142 11 6 0.000000068 -0.000000451 -0.000001564 12 6 0.000000199 -0.000001222 0.000001378 13 6 -0.000000046 0.000000544 0.000000183 14 6 -0.000000200 0.000001079 -0.000002807 15 6 0.000000139 -0.000001030 -0.000001703 16 6 0.000000019 -0.000000599 0.000000060 17 6 -0.000000423 0.000002199 0.000000384 18 6 0.000000166 -0.000001327 -0.000001682 19 6 0.000000099 -0.000000196 -0.000000018 20 6 -0.000000391 0.000002584 0.000000530 21 6 0.000000252 -0.000001482 0.000003724 22 6 0.000000447 -0.000002969 -0.000001874 23 6 -0.000000281 0.000001391 0.000000209 24 6 0.000000134 -0.000000685 -0.000001283 25 6 0.000000081 0.000000517 0.000004972 26 6 0.000000196 -0.000001553 -0.000001678 27 6 -0.000000111 0.000000795 -0.000000708 28 6 0.000000151 -0.000000958 -0.000001415 29 6 -0.000000268 0.000001488 -0.000000472 30 6 -0.000000143 0.000000631 -0.000000921 31 6 -0.000000286 0.000001231 -0.000000507 32 1 0.000000167 -0.000001269 -0.000002011 33 1 0.000000248 -0.000001358 0.000001458 34 1 0.000000390 -0.000002322 0.000000946 35 1 -0.000000352 0.000001967 -0.000002488 36 1 -0.000000285 0.000001583 -0.000002782 37 1 -0.000000175 0.000000655 -0.000004025 38 1 -0.000000259 0.000001656 0.000001725 39 1 -0.000000450 0.000003083 0.000000673 40 1 0.000000167 -0.000001120 -0.000000260 41 1 -0.000000594 0.000003800 0.000000767 42 1 0.000000521 -0.000002596 0.000003274 43 1 0.000000618 -0.000003954 -0.000002047 44 1 -0.000000137 0.000001472 0.000005900 45 1 0.000000408 -0.000002725 -0.000002312 46 1 -0.000000247 0.000001502 -0.000000373 47 1 0.000000243 -0.000001604 -0.000001805 48 1 -0.000000430 0.000002644 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000044 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 110 147 DE= -2.73D-12 DEPred=-3.44D-11 R= 7.93D-02 Trust test= 7.93D-02 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00343 0.00387 0.00461 0.00596 Eigenvalues --- 0.00662 0.01016 0.01196 0.01496 0.01587 Eigenvalues --- 0.01830 0.01960 0.01989 0.02082 0.02104 Eigenvalues --- 0.02151 0.02168 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02229 0.02250 0.02254 0.02277 Eigenvalues --- 0.02278 0.02284 0.02293 0.02360 0.02496 Eigenvalues --- 0.02553 0.02747 0.03245 0.04146 0.04233 Eigenvalues --- 0.04979 0.05208 0.05461 0.05615 0.05645 Eigenvalues --- 0.05733 0.06017 0.06673 0.06882 0.07097 Eigenvalues --- 0.07800 0.08527 0.08766 0.09345 0.12271 Eigenvalues --- 0.14619 0.14977 0.15385 0.15839 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16033 0.16129 0.16177 0.16426 0.16963 Eigenvalues --- 0.17803 0.19383 0.21963 0.22120 0.22687 Eigenvalues --- 0.22837 0.23116 0.23276 0.24016 0.24260 Eigenvalues --- 0.24622 0.24866 0.24962 0.25083 0.25236 Eigenvalues --- 0.25808 0.25951 0.26605 0.26731 0.27629 Eigenvalues --- 0.28853 0.29572 0.30028 0.31485 0.32264 Eigenvalues --- 0.32789 0.33806 0.33977 0.34523 0.34537 Eigenvalues --- 0.34608 0.34700 0.34770 0.35147 0.35474 Eigenvalues --- 0.35493 0.35530 0.35628 0.35678 0.35727 Eigenvalues --- 0.35791 0.35970 0.36096 0.36408 0.36481 Eigenvalues --- 0.37584 0.40777 0.42061 0.42633 0.43007 Eigenvalues --- 0.43560 0.44350 0.45787 0.46031 0.46715 Eigenvalues --- 0.47025 0.47548 0.47669 0.47912 0.48122 Eigenvalues --- 0.49185 0.49411 0.50147 0.52122 0.52580 Eigenvalues --- 0.53114 0.53976 0.55280 0.57539 0.62087 Eigenvalues --- 0.64838 0.66223 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.16719454D-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= 2.98875307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12245 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 -0.00000 0.00000 0.00001 0.00001 -0.75539 D7 1.35833 -0.00000 0.00000 0.00001 0.00001 1.35834 D8 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03713 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00001 -0.00001 -1.02876 D11 1.05701 -0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97176 -0.00000 0.00000 -0.00002 -0.00002 1.97174 D14 -2.22566 -0.00000 0.00000 -0.00002 -0.00002 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00002 -0.00002 -0.16200 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00001 0.00001 -3.02862 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13878 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00001 -0.00001 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98441 -0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98850 D34 -0.81769 -0.00000 0.00000 -0.00001 -0.00001 -0.81769 D35 1.22809 -0.00000 0.00000 -0.00001 -0.00001 1.22809 D36 1.17814 -0.00000 0.00000 -0.00001 -0.00001 1.17814 D37 -2.93424 -0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 -0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 -0.00000 0.00000 -0.00002 -0.00002 -3.06858 D49 0.06725 -0.00000 0.00000 -0.00002 -0.00002 0.06723 D50 1.15202 -0.00000 0.00000 -0.00002 -0.00002 1.15201 D51 -1.99535 -0.00000 0.00000 -0.00002 -0.00002 -1.99537 D52 -0.96662 -0.00000 0.00000 -0.00002 -0.00002 -0.96664 D53 2.16918 -0.00000 0.00000 -0.00002 -0.00002 2.16916 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93036 -0.00000 0.00000 -0.00002 -0.00002 1.93034 D64 -1.22092 -0.00000 0.00000 -0.00002 -0.00002 -1.22094 D65 -2.17151 -0.00000 0.00000 -0.00002 -0.00002 -2.17153 D66 0.96039 -0.00000 0.00000 -0.00002 -0.00002 0.96037 D67 -0.10448 -0.00000 0.00000 -0.00002 -0.00002 -0.10449 D68 3.02743 -0.00000 0.00000 -0.00002 -0.00002 3.02740 D69 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13987 D72 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13342 D74 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01571 D75 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D77 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00000 -0.00000 -3.12322 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92712 -0.00000 0.00000 -0.00003 -0.00003 -2.92715 D90 0.21614 -0.00000 0.00000 -0.00003 -0.00003 0.21611 D91 0.22933 -0.00000 0.00000 -0.00004 -0.00004 0.22929 D92 -2.91059 -0.00000 0.00000 -0.00004 -0.00004 -2.91063 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13045 D102 0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13256 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.487579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705493 2.595684 2 9 0 -3.549854 -0.990191 1.769153 3 9 0 -6.992501 -0.954795 -1.395903 4 8 0 -0.814902 0.233642 -1.268197 5 7 0 -2.115255 2.018410 0.699920 6 7 0 1.554692 -1.054342 0.250359 7 7 0 -1.846414 2.725132 -0.422523 8 7 0 -3.654874 3.571670 0.625272 9 7 0 8.629527 0.996507 -1.668700 10 6 0 -1.513368 -0.223558 -0.136418 11 6 0 -0.879271 -1.582853 0.286738 12 6 0 -1.363373 0.816536 1.001568 13 6 0 -2.998601 -0.432824 -0.467604 14 6 0 -0.818236 -2.562377 -0.889793 15 6 0 0.488387 -1.411210 0.896972 16 6 0 -3.943177 -0.800864 0.488936 17 6 0 -3.470808 -0.251682 -1.767516 18 6 0 2.657461 -0.985946 1.075777 19 6 0 -5.286563 -0.982363 0.210827 20 6 0 -4.810223 -0.423464 -2.099739 21 6 0 -3.199328 2.529209 1.301097 22 6 0 2.415498 -1.303155 2.383779 23 6 0 -5.696055 -0.785870 -1.098648 24 6 0 3.952208 -0.574301 0.499652 25 6 0 -2.796663 3.644120 -0.421141 26 6 0 5.150550 -0.725457 1.208366 27 6 0 3.987723 -0.017324 -0.784489 28 6 0 6.355425 -0.321130 0.656552 29 6 0 5.187333 0.388495 -1.347623 30 6 0 6.376859 0.239130 -0.626069 31 6 0 7.622675 0.657757 -1.202995 32 1 0 -1.531798 -1.999877 1.058730 33 1 0 -0.308674 1.079716 1.102057 34 1 0 -1.729335 0.428587 1.951064 35 1 0 -0.158106 -2.178088 -1.668092 36 1 0 -1.813796 -2.713969 -1.313584 37 1 0 -0.436499 -3.528247 -0.550811 38 1 0 -1.009728 1.181114 -1.368012 39 1 0 -2.757262 0.025110 -2.533746 40 1 0 -5.983801 -1.264752 0.989140 41 1 0 -5.164382 -0.280431 -3.113264 42 1 0 -3.607988 2.119646 2.213445 43 1 0 3.100205 -1.310052 3.218786 44 1 0 -2.865195 4.390458 -1.199277 45 1 0 5.151551 -1.173499 2.195790 46 1 0 3.061000 0.095114 -1.334491 47 1 0 7.278863 -0.442882 1.211036 48 1 0 5.206662 0.821458 -2.341295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447284 0.000000 3 F 8.752898 4.676608 0.000000 4 O 4.601447 4.266524 6.292172 0.000000 5 N 5.072895 3.500430 6.084403 2.958007 0.000000 6 N 2.560173 5.326090 8.704861 3.095139 4.807538 7 N 5.961431 4.637756 6.400903 2.826076 1.353370 8 N 7.157582 4.704260 5.976102 4.774212 2.188290 9 N 9.348763 12.810273 15.745785 9.483649 11.050112 10 C 3.851402 2.892438 5.669383 1.406347 2.467418 11 C 2.834922 3.111401 6.371603 2.391992 3.829814 12 C 3.662626 2.938392 6.369660 2.406745 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855164 14 C 3.921328 4.123530 6.400158 2.821510 5.019269 15 C 1.745436 4.152752 7.837684 3.015304 4.310461 16 C 5.233172 1.352592 3.588132 3.734143 3.366618 17 C 6.249748 3.613817 3.610372 2.745669 3.616502 18 C 2.534641 6.245922 9.961524 4.363360 5.652101 19 C 6.540915 2.333367 2.343623 4.864353 4.393295 20 C 7.397920 4.108290 2.353728 4.133503 4.589521 21 C 5.940784 3.567649 5.813799 4.190035 1.340725 22 C 1.715843 6.005092 10.144841 5.112158 5.864801 23 C 7.495829 3.587786 1.340772 4.989369 4.890906 24 C 3.982048 7.620074 11.114161 5.148145 6.601240 25 C 7.097648 5.180880 6.301209 4.034383 2.089026 26 C 4.706719 8.722476 12.421293 6.529920 7.783267 27 C 4.968620 8.017645 11.037120 4.833442 6.602577 28 C 6.080641 9.989998 13.519661 7.444865 8.787932 29 C 6.287036 9.378353 12.253780 6.004758 7.757374 30 C 6.760107 10.285327 13.444624 7.220373 8.777249 31 C 8.191299 11.677961 14.705132 8.448480 10.014976 32 H 2.775940 2.365738 6.077557 3.304109 4.076248 33 H 3.336544 3.903176 7.419744 2.567141 2.075234 34 H 3.342399 2.315234 6.388808 3.352288 2.059572 35 H 4.387243 4.972898 6.948345 2.531351 5.200819 36 H 4.788425 3.935553 5.469959 3.112597 5.151746 37 H 3.828431 4.638635 7.093518 3.848329 5.928571 38 H 5.213338 4.583515 6.352674 0.972432 2.489900 39 H 6.456335 4.491545 4.493568 2.327630 3.852534 40 H 6.947494 2.570584 2.608060 5.835946 5.082170 41 H 8.350637 5.191191 2.597329 4.752528 5.396501 42 H 5.819443 3.141952 5.825334 4.845635 2.128205 43 H 2.452850 6.813738 11.103346 6.151753 6.680147 44 H 8.044358 6.183180 6.756113 4.635469 3.129852 45 H 4.440699 8.713786 12.665943 7.041151 8.076657 46 H 4.896777 7.383351 10.108361 3.878943 5.884854 47 H 6.781878 10.856893 14.516543 8.491955 9.724641 48 H 7.107959 9.841464 12.363997 6.144615 8.018239 6 7 8 9 10 6 N 0.000000 7 N 5.128812 0.000000 8 N 6.977114 2.255001 0.000000 9 N 7.611967 10.690483 12.759321 0.000000 10 C 3.201998 2.981200 4.423797 10.330284 0.000000 11 C 2.490948 4.471818 5.864102 10.044604 1.558469 12 C 3.546773 2.429836 3.603240 10.345084 1.548969 13 C 4.651261 3.361882 4.202504 11.777052 1.536031 14 C 3.033958 5.406778 6.925928 10.125836 2.553597 15 C 1.297101 4.929674 6.486103 8.868930 2.546652 16 C 5.508877 4.202359 4.384148 12.882500 2.574552 17 C 5.474645 3.648162 4.514127 12.164943 2.548106 18 C 1.379164 6.025105 7.798743 6.864971 4.409815 19 C 6.841748 5.097183 4.855243 14.181188 3.864370 20 C 6.814185 4.637982 4.972084 13.521427 3.842375 21 C 6.045378 2.199916 1.323248 12.291894 3.533644 22 C 2.313953 6.501255 7.981584 7.766929 4.790920 23 C 7.380056 5.253952 5.111406 14.447287 4.328620 24 C 2.457777 6.735034 8.664442 5.389480 5.513632 25 C 6.439002 1.321936 1.355270 11.795087 4.084954 26 C 3.735792 7.970186 9.815335 4.831764 6.816756 27 C 2.840063 6.456721 8.560234 4.832806 5.542972 28 C 4.873359 8.815570 10.740622 3.509202 7.909250 29 C 4.222725 7.469223 9.602581 3.510194 6.836741 30 C 5.068974 8.593245 10.644593 2.595228 7.918935 31 C 6.470234 9.723519 11.790528 1.159907 9.240216 32 H 3.327750 4.961734 5.978083 10.939365 2.141034 33 H 2.958331 2.719629 4.199311 9.358175 2.164171 34 H 3.984508 3.304807 3.917193 10.987776 2.197616 35 H 2.806588 5.333235 7.109615 9.343475 2.828949 36 H 4.067799 5.511704 6.830665 11.088585 2.770942 37 H 3.275198 6.411635 7.883523 10.193915 3.500334 38 H 3.767311 1.994489 4.084696 9.645710 1.934834 39 H 5.244941 3.546411 4.833549 11.460841 2.712248 40 H 7.577529 5.918610 5.380267 15.024205 4.726069 41 H 7.553731 5.223257 5.576195 13.928002 4.711130 42 H 6.370335 3.227706 2.152409 12.887562 3.924270 43 H 3.356420 7.349209 8.728609 7.731825 5.807144 44 H 7.161193 2.101088 2.150113 11.994494 4.924048 45 H 4.091002 8.427716 10.126020 5.633783 7.124797 46 H 2.470215 5.641931 7.812175 5.650902 4.739386 47 H 5.836344 9.796709 11.662176 3.491277 8.897588 48 H 4.855119 7.553247 9.741202 3.492710 7.149290 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528504 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898759 3.870193 2.494991 0.000000 16 C 3.168582 3.087744 1.393788 3.843056 4.491968 17 C 3.564835 3.640083 1.394835 3.625721 4.911134 18 C 3.672513 4.406989 5.888888 4.292909 2.217589 19 C 4.448660 4.387793 2.448884 4.865569 5.831359 20 C 4.742557 4.799634 2.438428 4.687738 6.166944 21 C 4.829146 2.528576 3.455754 6.032731 5.411974 22 C 3.915522 4.547907 6.180641 4.770634 2.436396 23 C 5.075026 5.074519 2.792690 5.195452 6.528467 24 C 4.940212 5.517404 7.019213 5.351648 3.585573 25 C 5.612374 3.474717 4.082206 6.531035 6.171332 26 C 6.159810 6.697141 8.324853 6.588091 4.722604 27 C 5.223604 5.702592 7.005839 5.439267 4.124995 28 C 7.353199 7.809812 9.421996 7.673055 5.972287 29 C 6.584910 6.972350 8.273966 6.707019 5.509741 30 C 7.536860 7.930561 9.400845 7.725761 6.302173 31 C 8.917551 9.253883 10.702414 9.039708 7.719362 32 H 1.093468 2.822023 2.633792 2.149958 2.110413 33 H 2.842464 1.091674 3.462271 4.182339 2.623371 34 H 2.745629 1.089025 2.864092 4.224504 3.068265 35 H 2.166967 4.188976 3.543379 1.090504 2.754199 36 H 2.171127 4.245853 2.706117 1.092575 3.447287 37 H 2.163814 4.705965 4.019071 1.092491 2.726415 38 H 3.224086 2.423405 2.714985 3.778768 3.754284 39 H 3.750670 3.881717 2.129998 3.627325 4.936302 40 H 5.162440 5.067570 3.424270 5.647768 6.474501 41 H 5.623033 5.708139 3.422477 5.388885 7.022425 42 H 4.986642 2.864444 3.751597 6.271694 5.565998 43 H 4.950510 5.418668 7.180141 5.814027 3.496090 44 H 6.467812 4.457814 4.880286 7.254498 7.021405 45 H 6.338995 6.915970 8.606233 6.862081 4.846497 46 H 4.579268 5.054967 6.144019 4.723186 3.723812 47 H 8.289089 8.736031 10.413654 8.629528 6.866357 48 H 7.051656 7.371575 8.509423 7.060920 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629258 6.795524 0.000000 19 C 1.383825 2.782931 7.990974 0.000000 20 C 2.755983 1.390652 8.134286 2.424456 0.000000 21 C 3.507464 4.150114 6.834403 4.228046 4.783195 22 C 6.653981 7.279248 1.367493 8.009143 8.549084 23 C 2.365001 2.384211 8.634199 1.386008 1.384998 24 C 7.898642 7.768224 1.475717 9.252287 9.141105 25 C 4.679809 4.176658 7.309292 5.291817 4.839148 26 C 9.122452 9.132807 2.510165 10.487822 10.500084 27 C 8.070609 7.526683 2.483629 9.377331 8.904982 28 C 10.311132 10.121057 3.780564 11.669266 11.501275 29 C 9.389022 8.691925 3.763271 10.677571 10.058633 30 C 10.432064 9.925742 4.269779 11.757034 11.303166 31 C 11.779606 11.145005 5.705077 13.089587 12.512000 32 H 2.752644 3.847547 4.310248 3.981524 4.817580 33 H 4.137887 4.472826 3.614638 5.461304 5.724946 34 H 2.924118 4.162132 4.691589 4.203936 5.160124 35 H 4.569057 3.833396 4.108216 5.591169 4.990714 36 H 3.382796 3.002433 5.356048 4.169220 3.852665 37 H 4.562508 4.628529 4.322231 5.530347 5.582859 38 H 3.997701 2.875661 4.910858 5.046254 4.189733 39 H 3.350408 1.082991 6.585599 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900957 3.399592 1.083106 42 H 3.408176 4.635738 7.084832 4.055928 5.149402 43 H 7.571036 8.316344 2.212138 8.915888 9.573277 44 H 5.564345 4.715838 8.036250 6.059589 5.269518 45 H 9.261009 9.534287 2.740454 10.626892 10.874331 46 H 7.292884 6.555326 2.672251 8.557498 7.925319 47 H 11.250944 11.156333 4.655165 12.616710 12.534258 48 H 9.713994 8.762383 4.630498 10.948738 10.096840 21 22 23 24 25 21 C 0.000000 22 C 6.883711 0.000000 23 C 4.793972 8.842634 0.000000 24 C 7.836999 2.538236 9.782040 0.000000 25 C 2.090758 7.714255 5.337630 8.011879 0.000000 26 C 8.962249 3.032465 11.089401 1.400410 9.214483 27 C 7.904948 3.763400 9.719307 1.400180 7.717907 28 C 9.991655 4.412563 12.187489 2.421604 10.032216 29 C 9.051766 4.946526 10.949396 2.421763 8.671890 30 C 10.033035 5.208667 12.125560 2.794253 9.787210 31 C 11.264482 6.620031 13.397145 4.229574 10.867026 32 H 4.832392 4.221649 4.844495 5.693782 5.970310 33 H 3.239835 3.839530 6.111251 4.610182 3.884121 34 H 2.644986 4.512849 5.148837 5.949143 4.135965 35 H 6.342221 4.879201 5.738591 4.915885 6.512679 36 H 6.020562 5.792048 4.340011 6.411927 6.495212 37 H 6.910540 4.657976 5.956818 5.393517 7.551823 38 H 3.706191 5.655060 5.089523 5.584842 3.186864 39 H 4.601300 7.259737 3.369525 7.387678 4.190691 40 H 4.716434 8.514383 2.161245 9.971990 6.020279 41 H 5.589464 9.419025 2.144021 9.810797 5.315611 42 H 1.080335 6.930148 4.875654 8.206765 3.150129 43 H 7.622439 1.079864 9.812706 2.942945 8.518565 44 H 3.134926 8.552265 5.900700 8.603033 1.080376 45 H 9.178655 2.745567 11.343462 2.162023 9.655666 46 H 7.215459 4.024595 8.804417 2.146265 6.909549 47 H 10.891920 5.076191 13.183352 3.404404 10.994717 48 H 9.319018 5.884802 11.090397 3.404817 8.701013 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526060 8.390385 33 H 5.750920 4.818877 6.824299 6.056799 6.956246 34 H 7.015428 6.353490 8.221993 7.663109 8.508107 35 H 6.210151 4.757894 7.160890 5.938330 7.045177 36 H 7.669194 6.419460 8.737465 7.657823 8.733860 37 H 6.493493 5.652870 7.607468 6.899512 7.785926 38 H 6.944189 5.172163 7.784669 6.247578 7.483280 39 H 8.780675 6.968252 9.661209 8.040867 9.333660 40 H 11.149559 10.204564 12.379722 11.532039 12.556133 41 H 11.192513 9.447404 12.121020 10.522498 11.817628 42 H 9.263735 8.440917 10.375495 9.645505 10.549709 43 H 2.930436 4.299424 4.259045 5.300307 5.283875 44 H 9.809256 8.158620 10.519648 8.993383 10.147791 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270284 3.313880 0.000000 34 H 9.872218 2.594748 1.778500 0.000000 35 H 8.294509 3.058488 4.278982 4.728827 0.000000 36 H 10.021364 2.493456 4.742654 4.532187 1.775994 37 H 9.104848 2.475119 4.897105 4.856679 1.774471 38 H 8.649827 4.034890 2.569631 3.478563 3.478440 39 H 10.483999 4.302118 4.508530 4.618761 3.515544 40 H 13.915375 4.512824 6.141364 4.679015 6.467904 41 H 12.962952 5.792901 6.572430 6.160331 5.545487 42 H 11.829495 4.755460 3.633471 2.541233 6.740811 43 H 6.623983 5.157242 4.670330 5.287195 5.937310 44 H 11.132317 6.907454 4.774197 5.187606 7.119967 45 H 4.583850 6.829565 6.007269 7.069169 6.643135 46 H 4.598123 5.586617 4.273278 5.818366 3.954918 47 H 2.675287 8.948473 7.739566 9.080458 8.161423 48 H 2.675750 8.057725 6.507096 8.166195 6.183139 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813989 0.000000 39 H 3.143481 4.684476 2.397740 0.000000 40 H 4.979127 6.186065 6.023273 4.948234 0.000000 41 H 4.515239 6.282304 4.737422 2.494678 4.297680 42 H 6.246831 7.042595 4.523122 5.258007 4.312489 43 H 6.830868 5.624813 6.643506 8.317704 9.353744 44 H 7.182715 8.308126 3.710946 4.566041 6.818818 45 H 7.950146 6.656949 7.497082 9.292712 11.200910 46 H 5.626279 5.096607 4.213234 5.940983 9.436997 47 H 9.706080 8.494139 8.831171 10.722230 13.289957 48 H 7.927311 7.346498 6.302392 8.005954 11.860461 41 42 43 44 45 41 H 0.000000 42 H 6.046203 0.000000 43 H 10.462235 7.600881 0.000000 44 H 5.546784 4.165933 9.359546 0.000000 45 H 11.636241 9.358132 2.296342 10.332101 0.000000 46 H 8.423892 7.820612 4.765329 7.320386 4.294493 47 H 13.174228 11.229198 4.716378 11.492288 2.455401 48 H 10.457947 10.006448 6.316248 8.899261 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833552 0.0627582 0.0596955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2680095593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2258814878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1409 430. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000484 -0.000003139 -0.000001920 2 9 0.000000283 -0.000002073 -0.000000317 3 9 -0.000000112 0.000001757 0.000000337 4 8 -0.000000047 0.000001352 0.000000729 5 7 0.000000461 -0.000001231 0.000002651 6 7 0.000000278 -0.000000317 -0.000001581 7 7 -0.000000240 0.000000403 0.000004111 8 7 0.000000062 -0.000000542 0.000005022 9 7 -0.000000121 0.000001952 -0.000000472 10 6 -0.000000115 0.000000254 -0.000000052 11 6 -0.000000132 -0.000000377 -0.000001530 12 6 0.000000234 -0.000001128 0.000001495 13 6 -0.000000195 0.000000600 0.000000092 14 6 -0.000000197 0.000001026 -0.000002854 15 6 0.000000034 -0.000001100 -0.000001731 16 6 -0.000000053 -0.000000443 -0.000000322 17 6 -0.000000226 0.000002093 0.000000695 18 6 0.000000112 -0.000001496 -0.000001593 19 6 0.000000372 -0.000000184 0.000000237 20 6 -0.000000301 0.000002589 0.000000517 21 6 0.000000461 -0.000001328 0.000003597 22 6 0.000000388 -0.000002918 -0.000001976 23 6 -0.000000581 0.000001423 0.000000097 24 6 -0.000000056 -0.000000574 -0.000001374 25 6 -0.000000081 0.000000693 0.000005022 26 6 0.000000353 -0.000001637 -0.000001647 27 6 -0.000000061 0.000000854 -0.000000793 28 6 0.000000315 -0.000000803 -0.000001590 29 6 -0.000000287 0.000001439 -0.000000390 30 6 -0.000000031 0.000000648 -0.000000847 31 6 -0.000000695 0.000000991 -0.000000294 32 1 0.000000237 -0.000001190 -0.000002052 33 1 0.000000263 -0.000001407 0.000001529 34 1 0.000000392 -0.000002367 0.000000925 35 1 -0.000000311 0.000001976 -0.000002539 36 1 -0.000000209 0.000001586 -0.000002748 37 1 -0.000000162 0.000000640 -0.000004027 38 1 -0.000000374 0.000001573 0.000001693 39 1 -0.000000505 0.000002995 0.000000647 40 1 0.000000093 -0.000001087 -0.000000265 41 1 -0.000000614 0.000003773 0.000000705 42 1 0.000000502 -0.000002641 0.000003332 43 1 0.000000577 -0.000003891 -0.000002066 44 1 -0.000000132 0.000001450 0.000005957 45 1 0.000000426 -0.000002801 -0.000002329 46 1 -0.000000227 0.000001525 -0.000000336 47 1 0.000000188 -0.000001642 -0.000001853 48 1 -0.000000451 0.000002721 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000104 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 79 110 148 DE= 2.73D-12 DEPred=-2.49D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00300 0.00356 0.00445 0.00459 0.00606 Eigenvalues --- 0.00678 0.01015 0.01192 0.01495 0.01589 Eigenvalues --- 0.01831 0.01964 0.01990 0.02084 0.02104 Eigenvalues --- 0.02151 0.02168 0.02196 0.02204 0.02209 Eigenvalues --- 0.02213 0.02229 0.02251 0.02255 0.02278 Eigenvalues --- 0.02280 0.02287 0.02293 0.02361 0.02496 Eigenvalues --- 0.02554 0.02750 0.03254 0.04148 0.04237 Eigenvalues --- 0.04979 0.05189 0.05461 0.05615 0.05639 Eigenvalues --- 0.05726 0.06018 0.06673 0.06906 0.07098 Eigenvalues --- 0.07799 0.08488 0.08767 0.09344 0.12237 Eigenvalues --- 0.14609 0.14912 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16034 0.16129 0.16176 0.16427 0.16968 Eigenvalues --- 0.17804 0.19341 0.21962 0.22122 0.22675 Eigenvalues --- 0.22838 0.23117 0.23275 0.24016 0.24264 Eigenvalues --- 0.24623 0.24868 0.24953 0.25070 0.25222 Eigenvalues --- 0.25824 0.25952 0.26607 0.26725 0.27627 Eigenvalues --- 0.28848 0.29577 0.30023 0.31487 0.32267 Eigenvalues --- 0.32758 0.33807 0.33983 0.34522 0.34537 Eigenvalues --- 0.34600 0.34700 0.34767 0.35148 0.35475 Eigenvalues --- 0.35493 0.35530 0.35627 0.35678 0.35727 Eigenvalues --- 0.35790 0.35978 0.36096 0.36409 0.36481 Eigenvalues --- 0.37586 0.40785 0.42040 0.42634 0.43000 Eigenvalues --- 0.43566 0.44361 0.45833 0.46034 0.46712 Eigenvalues --- 0.47036 0.47539 0.47666 0.47887 0.48125 Eigenvalues --- 0.49244 0.49414 0.50150 0.52138 0.52584 Eigenvalues --- 0.53119 0.54011 0.55334 0.57676 0.62196 Eigenvalues --- 0.64876 0.66240 1.29023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.33254971D-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= 3.00276576D-03 Quartic linear search produced a step of -0.49811. 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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87534 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 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 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.840674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705514 2.595686 2 9 0 -3.549861 -0.990163 1.769160 3 9 0 -6.992503 -0.954784 -1.395903 4 8 0 -0.814897 0.233621 -1.268201 5 7 0 -2.115235 2.018407 0.699911 6 7 0 1.554686 -1.054355 0.250361 7 7 0 -1.846390 2.725123 -0.422534 8 7 0 -3.654836 3.571686 0.625266 9 7 0 8.629500 0.996563 -1.668693 10 6 0 -1.513367 -0.223570 -0.136419 11 6 0 -0.879276 -1.582867 0.286743 12 6 0 -1.363362 0.816528 1.001562 13 6 0 -2.998600 -0.432828 -0.467604 14 6 0 -0.818245 -2.562395 -0.889785 15 6 0 0.488382 -1.411226 0.896975 16 6 0 -3.943180 -0.800848 0.488939 17 6 0 -3.470804 -0.251700 -1.767519 18 6 0 2.657456 -0.985959 1.075778 19 6 0 -5.286567 -0.982341 0.210831 20 6 0 -4.810220 -0.423477 -2.099743 21 6 0 -3.199299 2.529221 1.301092 22 6 0 2.415495 -1.303172 2.383779 23 6 0 -5.696056 -0.785863 -1.098648 24 6 0 3.952199 -0.574303 0.499653 25 6 0 -2.796628 3.644123 -0.421151 26 6 0 5.150546 -0.725475 1.208356 27 6 0 3.987705 -0.017298 -0.784476 28 6 0 6.355417 -0.321133 0.656543 29 6 0 5.187311 0.388534 -1.347609 30 6 0 6.376842 0.239155 -0.626066 31 6 0 7.622652 0.657798 -1.202989 32 1 0 -1.531806 -1.999884 1.058736 33 1 0 -0.308661 1.079700 1.102050 34 1 0 -1.729326 0.428585 1.951061 35 1 0 -0.158113 -2.178112 -1.668085 36 1 0 -1.813806 -2.713985 -1.313575 37 1 0 -0.436513 -3.528266 -0.550798 38 1 0 -1.009721 1.181093 -1.368021 39 1 0 -2.757255 0.025075 -2.533751 40 1 0 -5.983809 -1.264715 0.989145 41 1 0 -5.164375 -0.280456 -3.113271 42 1 0 -3.607960 2.119665 2.213442 43 1 0 3.100204 -1.310068 3.218785 44 1 0 -2.865154 4.390460 -1.199288 45 1 0 5.151554 -1.173539 2.195769 46 1 0 3.060978 0.095151 -1.334470 47 1 0 7.278858 -0.442897 1.211018 48 1 0 5.206633 0.821520 -2.341271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752901 4.676608 0.000000 4 O 4.601449 4.266524 6.292172 0.000000 5 N 5.072899 3.500420 6.084410 2.958007 0.000000 6 N 2.560173 5.326093 8.704857 3.095130 4.807523 7 N 5.961435 4.637746 6.400909 2.826077 1.353370 8 N 7.157586 4.704250 5.976125 4.774217 2.188291 9 N 9.348761 12.810259 15.745765 9.483623 11.050058 10 C 3.851406 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111411 6.371603 2.391991 3.829814 12 C 3.662631 2.938386 6.369663 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921325 4.123545 6.400158 2.821510 5.019270 15 C 1.745436 4.152759 7.837683 3.015302 4.310457 16 C 5.233180 1.352592 3.588132 3.734143 3.366615 17 C 6.249748 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245925 9.961520 4.363352 5.652085 19 C 6.540921 2.333366 2.343623 4.864353 4.393295 20 C 7.397920 4.108290 2.353728 4.133502 4.589532 21 C 5.940788 3.567638 5.813817 4.190037 1.340725 22 C 1.715843 6.005098 10.144841 5.112155 5.864795 23 C 7.495833 3.587786 1.340772 4.989369 4.890912 24 C 3.982048 7.620072 11.114153 5.148131 6.601212 25 C 7.097653 5.180871 6.301226 4.034386 2.089026 26 C 4.706721 8.722479 12.421287 6.529909 7.783250 27 C 4.968617 8.017632 11.037105 4.833419 6.602529 28 C 6.080643 9.989997 13.519652 7.444850 8.787905 29 C 6.287034 9.378338 12.253763 6.004732 7.757319 30 C 6.760106 10.285317 13.444609 7.220352 8.777204 31 C 8.191298 11.677949 14.705114 8.448457 10.014925 32 H 2.775942 2.365752 6.077557 3.304109 4.076249 33 H 3.336547 3.903171 7.419746 2.567141 2.075234 34 H 3.342405 2.315228 6.388811 3.352288 2.059572 35 H 4.387240 4.972909 6.948345 2.531350 5.200818 36 H 4.788423 3.935569 5.469960 3.112597 5.151750 37 H 3.828425 4.638653 7.093519 3.848328 5.928572 38 H 5.213343 4.583510 6.352670 0.972432 2.489900 39 H 6.456332 4.491545 4.493568 2.327630 3.852549 40 H 6.947503 2.570584 2.608060 5.835946 5.082166 41 H 8.350635 5.191191 2.597329 4.752527 5.396516 42 H 5.819447 3.141940 5.825353 4.845637 2.128205 43 H 2.452851 6.813745 11.103346 6.151750 6.680140 44 H 8.044362 6.183171 6.756131 4.635473 3.129852 45 H 4.440702 8.713796 12.665941 7.041145 8.076653 46 H 4.896773 7.383333 10.108343 3.878914 5.884794 47 H 6.781881 10.856895 14.516536 8.491942 9.724620 48 H 7.107956 9.841444 12.363975 6.144586 8.018172 6 7 8 9 10 6 N 0.000000 7 N 5.128797 0.000000 8 N 6.977099 2.255001 0.000000 9 N 7.611966 10.690421 12.759248 0.000000 10 C 3.201991 2.981201 4.423801 10.330262 0.000000 11 C 2.490948 4.471819 5.864106 10.044601 1.558469 12 C 3.546760 2.429836 3.603241 10.345046 1.548969 13 C 4.651256 3.361886 4.202515 11.777032 1.536031 14 C 3.033961 5.406779 6.925935 10.125846 2.553597 15 C 1.297101 4.929671 6.486100 8.868929 2.546651 16 C 5.508876 4.202356 4.384151 12.882482 2.574552 17 C 5.474636 3.648176 4.514152 12.164920 2.548106 18 C 1.379164 6.025089 7.798725 6.864971 4.409809 19 C 6.841746 5.097182 4.855251 14.181170 3.864371 20 C 6.814177 4.637996 4.972114 13.521404 3.842375 21 C 6.045363 2.199915 1.323248 12.291832 3.533647 22 C 2.313953 6.501248 7.981574 7.766928 4.790918 23 C 7.380052 5.253959 5.111427 14.447267 4.328620 24 C 2.457777 6.735004 8.664409 5.389479 5.513620 25 C 6.438987 1.321936 1.355270 11.795013 4.084958 26 C 3.735790 7.970166 9.815311 4.831764 6.816748 27 C 2.840063 6.456667 8.560176 4.832805 5.542952 28 C 4.873358 8.815538 10.740585 3.509202 7.909239 29 C 4.222725 7.469161 9.602513 3.510193 6.836720 30 C 5.068972 8.593195 10.644536 2.595228 7.918917 31 C 6.470233 9.723461 11.790462 1.159907 9.240196 32 H 3.327750 4.961735 5.978088 10.939364 2.141034 33 H 2.958314 2.719630 4.199310 9.358133 2.164170 34 H 3.984498 3.304807 3.917193 10.987743 2.197616 35 H 2.806590 5.333235 7.109621 9.343485 2.828948 36 H 4.067801 5.511707 6.830678 11.088594 2.770944 37 H 3.275204 6.411636 7.883530 10.193937 3.500334 38 H 3.767302 1.994490 4.084699 9.645674 1.934833 39 H 5.244929 3.546431 4.833579 11.460815 2.712247 40 H 7.577529 5.918605 5.380269 15.024189 4.726070 41 H 7.553721 5.223274 5.576232 13.927977 4.711130 42 H 6.370321 3.227705 2.152409 12.887504 3.924273 43 H 3.356420 7.349202 8.728598 7.731824 5.807142 44 H 7.161178 2.101088 2.150113 11.994413 4.924052 45 H 4.091000 8.427710 10.126013 5.633784 7.124795 46 H 2.470216 5.641865 7.812107 5.650901 4.739360 47 H 5.836343 9.796683 11.662146 3.491277 8.897579 48 H 4.855119 7.553171 9.741118 3.492709 7.149264 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168587 3.087742 1.393788 3.843065 4.491971 17 C 3.564830 3.640087 1.394835 3.625714 4.911129 18 C 3.672513 4.406977 5.888884 4.292911 2.217589 19 C 4.448663 4.387792 2.448884 4.865576 5.831362 20 C 4.742553 4.799639 2.438428 4.687732 6.166940 21 C 4.829148 2.528576 3.455763 6.032737 5.411970 22 C 3.915522 4.547902 6.180640 4.770633 2.436396 23 C 5.075026 5.074522 2.792690 5.195453 6.528466 24 C 4.940211 5.517383 7.019203 5.351653 3.585573 25 C 5.612377 3.474717 4.082215 6.531040 6.171329 26 C 6.159809 6.697129 8.324846 6.588091 4.722603 27 C 5.223603 5.702554 7.005822 5.439280 4.124994 28 C 7.353197 7.809793 9.421986 7.673057 5.972286 29 C 6.584908 6.972310 8.273946 6.707033 5.509739 30 C 7.536858 7.930529 9.400829 7.725769 6.302172 31 C 8.917549 9.253848 10.702395 9.039717 7.719360 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623365 34 H 2.745629 1.089025 2.864092 4.224504 3.068262 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778766 3.754283 39 H 3.750662 3.881723 2.129997 3.627311 4.936295 40 H 5.162445 5.067568 3.424270 5.647778 6.474505 41 H 5.623027 5.708145 3.422477 5.388875 7.022420 42 H 4.986644 2.864444 3.751605 6.271699 5.565994 43 H 4.950510 5.418663 7.180141 5.814027 3.496090 44 H 6.467815 4.457815 4.880295 7.254504 7.021402 45 H 6.338994 6.915969 8.606231 6.862074 4.846496 46 H 4.579266 5.054920 6.143997 4.723205 3.723811 47 H 8.289088 8.736017 10.413646 8.629527 6.866356 48 H 7.051654 7.371526 8.509399 7.060938 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795516 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507465 4.150134 6.834386 4.228052 4.783217 22 C 6.653984 7.279244 1.367493 8.009145 8.549081 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898636 7.768212 1.475717 9.252282 9.141093 25 C 4.679809 4.176680 7.309274 5.291821 4.839173 26 C 9.122450 9.132797 2.510165 10.487820 10.500075 27 C 8.070594 7.526665 2.483629 9.377317 8.904964 28 C 10.311126 10.121043 3.780564 11.669261 11.501262 29 C 9.389005 8.691903 3.763270 10.677554 10.058613 30 C 10.432052 9.925723 4.269778 11.757021 11.303148 31 C 11.779591 11.144983 5.705076 13.089572 12.511979 32 H 2.752650 3.847542 4.310249 3.981529 4.817577 33 H 4.137886 4.472830 3.614621 5.461304 5.724950 34 H 2.924116 4.162136 4.691579 4.203936 5.160128 35 H 4.569064 3.833389 4.108216 5.591175 4.990708 36 H 3.382807 3.002425 5.356049 4.169230 3.852659 37 H 4.562519 4.628522 4.322235 5.530356 5.582853 38 H 3.997696 2.875660 4.910850 5.046249 4.189731 39 H 3.350407 1.082991 6.585589 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408178 4.635757 7.084815 4.055936 5.149424 43 H 7.571039 8.316340 2.212137 8.915892 9.573274 44 H 5.564345 4.715862 8.036232 6.059593 5.269544 45 H 9.261013 9.534280 2.740455 10.626895 10.874325 46 H 7.292864 6.555304 2.672250 8.557479 7.925299 47 H 11.250941 11.156320 4.655166 12.616707 12.534246 48 H 9.713972 8.762357 4.630497 10.948716 10.096816 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793988 8.842634 0.000000 24 C 7.836969 2.538236 9.782032 0.000000 25 C 2.090758 7.714246 5.337645 8.011845 0.000000 26 C 8.962229 3.032467 11.089395 1.400410 9.214459 27 C 7.904896 3.763397 9.719292 1.400180 7.717849 28 C 9.991624 4.412564 12.187480 2.421604 10.032178 29 C 9.051706 4.946523 10.949377 2.421763 8.671820 30 C 10.032986 5.208666 12.125545 2.794253 9.787152 31 C 11.264425 6.620030 13.397128 4.229573 10.866959 32 H 4.832397 4.221650 4.844495 5.693783 5.970314 33 H 3.239833 3.839523 6.111254 4.610156 3.884120 34 H 2.644986 4.512845 5.148840 5.949126 4.135965 35 H 6.342224 4.879199 5.738591 4.915888 6.512682 36 H 6.020572 5.792048 4.340013 6.411930 6.495221 37 H 6.910544 4.657976 5.956820 5.393527 7.551828 38 H 3.706193 5.655059 5.089519 5.584826 3.186867 39 H 4.601323 7.259731 3.369525 7.387663 4.190720 40 H 4.716435 8.514387 2.161245 9.971987 6.020278 41 H 5.589490 9.419020 2.144021 9.810784 5.315642 42 H 1.080335 6.930140 4.875672 8.206738 3.150129 43 H 7.622429 1.079864 9.812706 2.942944 8.518554 44 H 3.134926 8.552255 5.900716 8.602998 1.080376 45 H 9.178650 2.745572 11.343461 2.162023 9.655658 46 H 7.215396 4.024591 8.804399 2.146265 6.909479 47 H 10.891895 5.076194 13.183345 3.404404 10.994686 48 H 9.318945 5.884799 11.090375 3.404816 8.700927 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526059 8.390385 33 H 5.750904 4.818833 6.824276 6.056752 6.956209 34 H 7.015419 6.353458 8.221978 7.663074 8.508080 35 H 6.210147 4.757909 7.160890 5.938345 7.045184 36 H 7.669192 6.419470 8.737466 7.657834 8.733866 37 H 6.493496 5.652893 7.607475 6.899538 7.785944 38 H 6.944178 5.172131 7.784652 6.247542 7.483252 39 H 8.780660 6.968231 9.661191 8.040843 9.333638 40 H 11.149560 10.204552 12.379720 11.532024 12.556123 41 H 11.192501 9.447386 12.121004 10.522476 11.817608 42 H 9.263716 8.440868 10.375466 9.645449 10.549663 43 H 2.930440 4.299420 4.259047 5.300304 5.283874 44 H 9.809229 8.158559 10.519607 8.993309 10.147729 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270244 3.313879 0.000000 34 H 9.872187 2.594748 1.778499 0.000000 35 H 8.294517 3.058488 4.278978 4.728826 0.000000 36 H 10.021372 2.493457 4.742653 4.532188 1.775994 37 H 9.104868 2.475120 4.897101 4.856679 1.774472 38 H 8.649794 4.034890 2.569634 3.478564 3.478438 39 H 10.483975 4.302110 4.508536 4.618766 3.515530 40 H 13.915362 4.512832 6.141363 4.679013 6.467913 41 H 12.962930 5.792895 6.572436 6.160337 5.545477 42 H 11.829442 4.755464 3.633469 2.541232 6.740815 43 H 6.623981 5.157244 4.670323 5.287192 5.937308 44 H 11.132244 6.907459 4.774196 5.187606 7.119971 45 H 4.583850 6.829566 6.007266 7.069172 6.643124 46 H 4.598123 5.586615 4.273223 5.818325 3.954943 47 H 2.675286 8.948474 7.739549 9.080448 8.161419 48 H 2.675750 8.057724 6.507041 8.166152 6.183161 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813988 0.000000 39 H 3.143466 4.684461 2.397744 0.000000 40 H 4.979139 6.186079 6.023268 4.948233 0.000000 41 H 4.515227 6.282293 4.737422 2.494678 4.297680 42 H 6.246840 7.042600 4.523123 5.258027 4.312492 43 H 6.830868 5.624813 6.643505 8.317698 9.353750 44 H 7.182725 8.308132 3.710949 4.566073 6.818816 45 H 7.950139 6.656940 7.497080 9.292701 11.200917 46 H 5.626295 5.096639 4.213192 5.940961 9.436980 47 H 9.706078 8.494142 8.831157 10.722213 13.289957 48 H 7.927327 7.346531 6.302346 8.005928 11.860440 41 42 43 44 45 41 H 0.000000 42 H 6.046228 0.000000 43 H 10.462231 7.600871 0.000000 44 H 5.546820 4.165933 9.359534 0.000000 45 H 11.636231 9.358129 2.296353 10.332091 0.000000 46 H 8.423873 7.820554 4.765323 7.320314 4.294493 47 H 13.174214 11.229175 4.716382 11.492254 2.455402 48 H 10.457922 10.006380 6.316243 8.899169 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687490005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266209358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2274 1745. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 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 0.000000486 -0.000003189 -0.000002035 2 9 0.000000328 -0.000002072 -0.000000344 3 9 -0.000000238 0.000001775 0.000000326 4 8 -0.000000181 0.000001445 0.000000600 5 7 0.000000283 -0.000000975 0.000002810 6 7 0.000000081 -0.000000340 -0.000001481 7 7 -0.000000144 0.000000374 0.000003857 8 7 0.000000170 -0.000000596 0.000005043 9 7 -0.000000257 0.000001833 -0.000000356 10 6 -0.000000067 0.000000199 0.000000121 11 6 -0.000000035 -0.000000332 -0.000001589 12 6 0.000000213 -0.000001154 0.000001413 13 6 -0.000000121 0.000000593 0.000000136 14 6 -0.000000197 0.000001045 -0.000002819 15 6 0.000000140 -0.000001114 -0.000001720 16 6 0.000000011 -0.000000481 -0.000000243 17 6 -0.000000260 0.000002091 0.000000589 18 6 0.000000138 -0.000001411 -0.000001606 19 6 0.000000149 -0.000000176 0.000000044 20 6 -0.000000388 0.000002570 0.000000517 21 6 0.000000457 -0.000001439 0.000003742 22 6 0.000000431 -0.000002908 -0.000001904 23 6 -0.000000316 0.000001387 0.000000235 24 6 0.000000055 -0.000000645 -0.000001343 25 6 -0.000000104 0.000000577 0.000005013 26 6 0.000000284 -0.000001630 -0.000001727 27 6 -0.000000136 0.000000870 -0.000000703 28 6 0.000000187 -0.000000903 -0.000001498 29 6 -0.000000281 0.000001485 -0.000000431 30 6 -0.000000120 0.000000601 -0.000000807 31 6 -0.000000287 0.000001222 -0.000000549 32 1 0.000000193 -0.000001238 -0.000002017 33 1 0.000000237 -0.000001368 0.000001485 34 1 0.000000408 -0.000002325 0.000000917 35 1 -0.000000343 0.000001964 -0.000002486 36 1 -0.000000267 0.000001581 -0.000002777 37 1 -0.000000166 0.000000634 -0.000004027 38 1 -0.000000290 0.000001608 0.000001681 39 1 -0.000000489 0.000003044 0.000000655 40 1 0.000000147 -0.000001093 -0.000000265 41 1 -0.000000605 0.000003788 0.000000734 42 1 0.000000487 -0.000002614 0.000003360 43 1 0.000000594 -0.000003931 -0.000002057 44 1 -0.000000146 0.000001443 0.000005908 45 1 0.000000410 -0.000002775 -0.000002305 46 1 -0.000000240 0.000001511 -0.000000355 47 1 0.000000219 -0.000001627 -0.000001835 48 1 -0.000000430 0.000002692 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001626 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 0.000000050 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 110 149 DE= 9.09D-12 DEPred=-2.84D-11 R=-3.20D-01 Trust test=-3.20D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00298 0.00351 0.00446 0.00494 0.00601 Eigenvalues --- 0.00700 0.01012 0.01197 0.01495 0.01592 Eigenvalues --- 0.01829 0.01967 0.01987 0.02084 0.02104 Eigenvalues --- 0.02151 0.02168 0.02196 0.02204 0.02209 Eigenvalues --- 0.02213 0.02230 0.02250 0.02255 0.02278 Eigenvalues --- 0.02280 0.02289 0.02293 0.02362 0.02496 Eigenvalues --- 0.02556 0.02751 0.03258 0.04142 0.04226 Eigenvalues --- 0.04982 0.05191 0.05458 0.05615 0.05639 Eigenvalues --- 0.05725 0.06017 0.06673 0.06935 0.07098 Eigenvalues --- 0.07803 0.08490 0.08761 0.09344 0.12247 Eigenvalues --- 0.14609 0.14907 0.15385 0.15839 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16033 0.16129 0.16176 0.16426 0.16966 Eigenvalues --- 0.17808 0.19342 0.21962 0.22121 0.22673 Eigenvalues --- 0.22836 0.23119 0.23272 0.24016 0.24265 Eigenvalues --- 0.24623 0.24872 0.24955 0.25074 0.25224 Eigenvalues --- 0.25791 0.25950 0.26603 0.26723 0.27627 Eigenvalues --- 0.28851 0.29570 0.30024 0.31482 0.32265 Eigenvalues --- 0.32766 0.33806 0.33973 0.34522 0.34537 Eigenvalues --- 0.34600 0.34700 0.34767 0.35148 0.35475 Eigenvalues --- 0.35493 0.35529 0.35626 0.35678 0.35726 Eigenvalues --- 0.35789 0.35976 0.36096 0.36408 0.36478 Eigenvalues --- 0.37532 0.40784 0.42035 0.42634 0.43001 Eigenvalues --- 0.43566 0.44352 0.45802 0.46035 0.46712 Eigenvalues --- 0.47036 0.47523 0.47663 0.47887 0.48123 Eigenvalues --- 0.49177 0.49412 0.50147 0.52105 0.52583 Eigenvalues --- 0.52993 0.53901 0.55307 0.57515 0.62133 Eigenvalues --- 0.64796 0.66169 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.72309385D-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= 2.97575414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 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0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.133352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761002 -1.705548 2.595681 2 9 0 -3.549863 -0.990119 1.769170 3 9 0 -6.992509 -0.954767 -1.395889 4 8 0 -0.814895 0.233594 -1.268215 5 7 0 -2.115209 2.018403 0.699895 6 7 0 1.554678 -1.054368 0.250360 7 7 0 -1.846376 2.725106 -0.422562 8 7 0 -3.654787 3.571705 0.625269 9 7 0 8.629474 0.996632 -1.668670 10 6 0 -1.513363 -0.223583 -0.136427 11 6 0 -0.879283 -1.582883 0.286740 12 6 0 -1.363343 0.816520 1.001547 13 6 0 -2.998600 -0.432831 -0.467605 14 6 0 -0.818256 -2.562417 -0.889783 15 6 0 0.488376 -1.411247 0.896973 16 6 0 -3.943183 -0.800824 0.488947 17 6 0 -3.470804 -0.251725 -1.767523 18 6 0 2.657448 -0.985975 1.075777 19 6 0 -5.286571 -0.982309 0.210844 20 6 0 -4.810221 -0.423496 -2.099742 21 6 0 -3.199251 2.529240 1.301094 22 6 0 2.415490 -1.303200 2.383776 23 6 0 -5.696060 -0.785852 -1.098638 24 6 0 3.952189 -0.574305 0.499656 25 6 0 -2.796601 3.644120 -0.421167 26 6 0 5.150539 -0.725494 1.208349 27 6 0 3.987687 -0.017268 -0.784460 28 6 0 6.355406 -0.321134 0.656541 29 6 0 5.187289 0.388582 -1.347588 30 6 0 6.376823 0.239188 -0.626053 31 6 0 7.622630 0.657850 -1.202971 32 1 0 -1.531816 -1.999892 1.058735 33 1 0 -0.308638 1.079683 1.102025 34 1 0 -1.729302 0.428586 1.951050 35 1 0 -0.158119 -2.178142 -1.668083 36 1 0 -1.813817 -2.714001 -1.313575 37 1 0 -0.436532 -3.528288 -0.550791 38 1 0 -1.009722 1.181064 -1.368048 39 1 0 -2.757253 0.025028 -2.533762 40 1 0 -5.983815 -1.264661 0.989164 41 1 0 -5.164376 -0.280492 -3.113272 42 1 0 -3.607900 2.119697 2.213456 43 1 0 3.100200 -1.310099 3.218781 44 1 0 -2.865131 4.390451 -1.199309 45 1 0 5.151552 -1.173585 2.195750 46 1 0 3.060956 0.095193 -1.334446 47 1 0 7.278851 -0.442910 1.211008 48 1 0 5.206605 0.821593 -2.341238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601458 4.266524 6.292170 0.000000 5 N 5.072909 3.500399 6.084415 2.958009 0.000000 6 N 2.560173 5.326091 8.704853 3.095125 4.807502 7 N 5.961452 4.637721 6.400899 2.826078 1.353369 8 N 7.157592 4.704228 5.976154 4.774228 2.188291 9 N 9.348760 12.810237 15.745752 9.483602 11.049992 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371601 2.391991 3.829813 12 C 3.662640 2.938377 6.369667 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921319 4.123570 6.400162 2.821506 5.019270 15 C 1.745436 4.152764 7.837680 3.015304 4.310452 16 C 5.233183 1.352592 3.588132 3.734143 3.366606 17 C 6.249747 3.613817 3.610372 2.745668 3.616528 18 C 2.534641 6.245921 9.961515 4.363350 5.652064 19 C 6.540922 2.333366 2.343623 4.864352 4.393289 20 C 7.397918 4.108290 2.353728 4.133501 4.589546 21 C 5.940790 3.567620 5.813847 4.190047 1.340725 22 C 1.715843 6.005098 10.144837 5.112159 5.864788 23 C 7.495831 3.587787 1.340772 4.989368 4.890917 24 C 3.982048 7.620062 11.114146 5.148122 6.601177 25 C 7.097665 5.180845 6.301229 4.034394 2.089026 26 C 4.706722 8.722474 12.421282 6.529903 7.783225 27 C 4.968615 8.017613 11.037095 4.833400 6.602469 28 C 6.080643 9.989987 13.519645 7.444840 8.787868 29 C 6.287032 9.378316 12.253750 6.004710 7.757253 30 C 6.760105 10.285300 13.444598 7.220334 8.777149 31 C 8.191297 11.677928 14.705102 8.448436 10.014864 32 H 2.775942 2.365771 6.077552 3.304108 4.076250 33 H 3.336563 3.903166 7.419750 2.567139 2.075235 34 H 3.342408 2.315220 6.388819 3.352288 2.059571 35 H 4.387233 4.972930 6.948353 2.531347 5.200818 36 H 4.788419 3.935600 5.469966 3.112590 5.151753 37 H 3.828415 4.638680 7.093521 3.848326 5.928572 38 H 5.213362 4.583501 6.352659 0.972432 2.489905 39 H 6.456330 4.491545 4.493568 2.327629 3.852571 40 H 6.947506 2.570585 2.608060 5.835946 5.082156 41 H 8.350631 5.191191 2.597330 4.752526 5.396535 42 H 5.819441 3.141929 5.825399 4.845647 2.128205 43 H 2.452851 6.813743 11.103342 6.151755 6.680134 44 H 8.044377 6.183144 6.756127 4.635481 3.129852 45 H 4.440705 8.713797 12.665937 7.041144 8.076645 46 H 4.896770 7.383310 10.108331 3.878888 5.884723 47 H 6.781882 10.856888 14.516529 8.491934 9.724590 48 H 7.107954 9.841417 12.363961 6.144558 8.018092 6 7 8 9 10 6 N 0.000000 7 N 5.128784 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611965 10.690362 12.759163 0.000000 10 C 3.201982 2.981197 4.423809 10.330239 0.000000 11 C 2.490947 4.471817 5.864111 10.044600 1.558469 12 C 3.546738 2.429837 3.603242 10.344993 1.548969 13 C 4.651250 3.361877 4.202531 11.777013 1.536031 14 C 3.033966 5.406776 6.925947 10.125862 2.553598 15 C 1.297101 4.929671 6.486096 8.868928 2.546650 16 C 5.508873 4.202336 4.384150 12.882463 2.574553 17 C 5.474629 3.648179 4.514191 12.164904 2.548105 18 C 1.379164 6.025079 7.798701 6.864970 4.409802 19 C 6.841743 5.097163 4.855256 14.181153 3.864371 20 C 6.814171 4.637996 4.972157 13.521390 3.842374 21 C 6.045340 2.199914 1.323249 12.291750 3.533655 22 C 2.313953 6.501253 7.981561 7.766926 4.790918 23 C 7.380048 5.253949 5.111454 14.447253 4.328620 24 C 2.457777 6.734980 8.664368 5.389478 5.513608 25 C 6.438973 1.321936 1.355270 11.794941 4.084960 26 C 3.735789 7.970153 9.815278 4.831763 6.816739 27 C 2.840064 6.456615 8.560110 4.832805 5.542930 28 C 4.873357 8.815514 10.740538 3.509202 7.909226 29 C 4.222725 7.469101 9.602435 3.510193 6.836695 30 C 5.068971 8.593149 10.644468 2.595227 7.918897 31 C 6.470232 9.723408 11.790384 1.159907 9.240174 32 H 3.327751 4.961733 5.978093 10.939364 2.141034 33 H 2.958286 2.719636 4.199307 9.358071 2.164170 34 H 3.984473 3.304806 3.917191 10.987688 2.197616 35 H 2.806593 5.333233 7.109634 9.343499 2.828950 36 H 4.067805 5.511702 6.830695 11.088607 2.770944 37 H 3.275216 6.411634 7.883539 10.193969 3.500334 38 H 3.767300 1.994493 4.084709 9.645646 1.934832 39 H 5.244919 3.546446 4.833628 11.460800 2.712246 40 H 7.577528 5.918582 5.380263 15.024172 4.726070 41 H 7.553714 5.223281 5.576286 13.927965 4.711129 42 H 6.370294 3.227704 2.152409 12.887416 3.924283 43 H 3.356420 7.349209 8.728583 7.731821 5.807142 44 H 7.161167 2.101088 2.150113 11.994343 4.924054 45 H 4.090997 8.427713 10.125997 5.633784 7.124792 46 H 2.470218 5.641798 7.812031 5.650901 4.739332 47 H 5.836341 9.796665 11.662104 3.491276 8.897568 48 H 4.855120 7.553094 9.741025 3.492709 7.149235 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843081 4.491972 17 C 3.564823 3.640095 1.394835 3.625705 4.911124 18 C 3.672512 4.406956 5.888878 4.292914 2.217589 19 C 4.448667 4.387792 2.448883 4.865590 5.831362 20 C 4.742547 4.799646 2.438428 4.687725 6.166935 21 C 4.829153 2.528576 3.455780 6.032748 5.411963 22 C 3.915522 4.547895 6.180638 4.770632 2.436396 23 C 5.075024 5.074526 2.792690 5.195457 6.528464 24 C 4.940211 5.517351 7.019193 5.351660 3.585572 25 C 5.612379 3.474718 4.082216 6.531045 6.171329 26 C 6.159808 6.697106 8.324839 6.588092 4.722603 27 C 5.223602 5.702503 7.005805 5.439298 4.124994 28 C 7.353196 7.809761 9.421975 7.673063 5.972286 29 C 6.584907 6.972255 8.273927 6.707052 5.509739 30 C 7.536857 7.930483 9.400813 7.725782 6.302171 31 C 8.917547 9.253798 10.702377 9.039732 7.719359 32 H 1.093467 2.822026 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182332 2.623359 34 H 2.745626 1.089025 2.864096 4.224504 3.068251 35 H 2.166967 4.188972 3.543387 1.090504 2.754196 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423411 2.714975 3.778762 3.754290 39 H 3.750650 3.881733 2.129997 3.627292 4.936288 40 H 5.162452 5.067567 3.424270 5.647797 6.474507 41 H 5.623018 5.708154 3.422477 5.388863 7.022413 42 H 4.986650 2.864443 3.751631 6.271714 5.565983 43 H 4.950511 5.418657 7.180139 5.814025 3.496090 44 H 6.467817 4.457816 4.880293 7.254507 7.021404 45 H 6.338992 6.915960 8.606228 6.862068 4.846495 46 H 4.579265 5.054859 6.143977 4.723230 3.723810 47 H 8.289087 8.735992 10.413637 8.629529 6.866356 48 H 7.051653 7.371462 8.509376 7.060963 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795510 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507470 4.150171 6.834357 4.228064 4.783258 22 C 6.653982 7.279241 1.367493 8.009142 8.549077 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898627 7.768203 1.475717 9.252273 9.141085 25 C 4.679796 4.176702 7.309259 5.291809 4.839193 26 C 9.122444 9.132789 2.510165 10.487814 10.500068 27 C 8.070578 7.526651 2.483628 9.377303 8.904953 28 C 10.311116 10.121033 3.780564 11.669252 11.501253 29 C 9.388986 8.691888 3.763270 10.677537 10.058600 30 C 10.432036 9.925710 4.269778 11.757007 11.303136 31 C 11.779573 11.144968 5.705075 13.089555 12.511966 32 H 2.752656 3.847531 4.310249 3.981530 4.817566 33 H 4.137884 4.472834 3.614596 5.461303 5.724955 34 H 2.924117 4.162144 4.691553 4.203939 5.160138 35 H 4.569079 3.833386 4.108217 5.591190 4.990708 36 H 3.382829 3.002412 5.356052 4.169249 3.852650 37 H 4.562534 4.628511 4.322244 5.530369 5.582844 38 H 3.997687 2.875654 4.910853 5.046238 4.189723 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408195 4.635799 7.084780 4.055963 5.149474 43 H 7.571036 8.316338 2.212137 8.915888 9.573271 44 H 5.564328 4.715878 8.036222 6.059576 5.269558 45 H 9.261011 9.534274 2.740455 10.626893 10.874319 46 H 7.292844 6.555288 2.672249 8.557462 7.925286 47 H 11.250934 11.156311 4.655166 12.616700 12.534238 48 H 9.713949 8.762339 4.630496 10.948696 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883685 0.000000 23 C 4.794018 8.842630 0.000000 24 C 7.836925 2.538235 9.782024 0.000000 25 C 2.090758 7.714245 5.337648 8.011815 0.000000 26 C 8.962193 3.032469 11.089389 1.400410 9.214438 27 C 7.904829 3.763395 9.719279 1.400180 7.717791 28 C 9.991575 4.412565 12.187471 2.421603 10.032145 29 C 9.051629 4.946521 10.949364 2.421763 8.671752 30 C 10.032918 5.208665 12.125533 2.794252 9.787096 31 C 11.264349 6.620029 13.397114 4.229572 10.866894 32 H 4.832402 4.221651 4.844490 5.693783 5.970315 33 H 3.239828 3.839518 6.111257 4.610116 3.884122 34 H 2.644984 4.512831 5.148847 5.949090 4.135964 35 H 6.342234 4.879196 5.738600 4.915894 6.512689 36 H 6.020590 5.792047 4.340019 6.411936 6.495226 37 H 6.910553 4.657975 5.956822 5.393544 7.551832 38 H 3.706202 5.655071 5.089509 5.584819 3.186874 39 H 4.601364 7.259727 3.369525 7.387654 4.190755 40 H 4.716437 8.514385 2.161245 9.971980 6.020258 41 H 5.589538 9.419015 2.144021 9.810776 5.315672 42 H 1.080335 6.930113 4.875716 8.206686 3.150129 43 H 7.622410 1.079864 9.812702 2.942944 8.518554 44 H 3.134926 8.552259 5.900713 8.602973 1.080376 45 H 9.178630 2.745576 11.343457 2.162023 9.655655 46 H 7.215321 4.024588 8.804385 2.146265 6.909409 47 H 10.891851 5.076196 13.183338 3.404404 10.994659 48 H 9.318855 5.884797 11.090358 3.404816 8.700841 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390385 33 H 5.750877 4.818769 6.824239 6.056686 6.956154 34 H 7.015392 6.353406 8.221943 7.663018 8.508032 35 H 6.210145 4.757928 7.160892 5.938365 7.045196 36 H 7.669193 6.419485 8.737470 7.657850 8.733876 37 H 6.493504 5.652927 7.607490 6.899574 7.785971 38 H 6.944178 5.172106 7.784644 6.247511 7.483231 39 H 8.780652 6.968218 9.661181 8.040828 9.333625 40 H 11.149556 10.204538 12.379712 11.532007 12.556109 41 H 11.192494 9.447376 12.120996 10.522465 11.817597 42 H 9.263671 8.440797 10.375409 9.645369 10.549589 43 H 2.930443 4.299416 4.259048 5.300300 5.283872 44 H 9.809214 8.158505 10.519578 8.993243 10.147676 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270185 3.313883 0.000000 34 H 9.872135 2.594751 1.778499 0.000000 35 H 8.294530 3.058489 4.278969 4.728823 0.000000 36 H 10.021384 2.493458 4.742650 4.532193 1.775994 37 H 9.104898 2.475120 4.897097 4.856678 1.774472 38 H 8.649769 4.034890 2.569641 3.478567 3.478435 39 H 10.483960 4.302096 4.508542 4.618774 3.515516 40 H 13.915346 4.512838 6.141362 4.679016 6.467932 41 H 12.962918 5.792882 6.572442 6.160348 5.545472 42 H 11.829360 4.755472 3.633461 2.541229 6.740827 43 H 6.623978 5.157245 4.670320 5.287178 5.937304 44 H 11.132181 6.907458 4.774199 5.187605 7.119977 45 H 4.583850 6.829567 6.007257 7.069158 6.643113 46 H 4.598122 5.586614 4.273146 5.818265 3.954973 47 H 2.675286 8.948476 7.739519 9.080418 8.161416 48 H 2.675750 8.057724 6.506964 8.166089 6.183188 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813985 0.000000 39 H 3.143439 4.684440 2.397742 0.000000 40 H 4.979165 6.186099 6.023256 4.948233 0.000000 41 H 4.515210 6.282277 4.737415 2.494678 4.297680 42 H 6.246865 7.042612 4.523133 5.258071 4.312510 43 H 6.830868 5.624812 6.643519 8.317695 9.353747 44 H 7.182727 8.308135 3.710955 4.566105 6.818790 45 H 7.950133 6.656936 7.497088 9.292693 11.200917 46 H 5.626315 5.096681 4.213154 5.940946 9.436962 47 H 9.706080 8.494152 8.831153 10.722203 13.289951 48 H 7.927348 7.346575 6.302305 8.005911 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046285 0.000000 43 H 10.462227 7.600840 0.000000 44 H 5.546845 4.165933 9.359539 0.000000 45 H 11.636224 9.358099 2.296362 10.332093 0.000000 46 H 8.423863 7.820477 4.765318 7.320247 4.294493 47 H 13.174205 11.229123 4.716386 11.492232 2.455403 48 H 10.457910 10.006289 6.316238 8.899083 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696884456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275603888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000003098 -0.000002167 2 9 0.000000325 -0.000002082 -0.000000518 3 9 -0.000000341 0.000001767 0.000000285 4 8 -0.000000289 0.000001577 0.000000458 5 7 -0.000000127 -0.000000497 0.000003105 6 7 -0.000000055 -0.000000373 -0.000001505 7 7 0.000000186 0.000000645 0.000003612 8 7 0.000000127 -0.000000902 0.000005266 9 7 -0.000000300 0.000001751 -0.000000366 10 6 0.000000007 0.000000149 0.000000191 11 6 0.000000137 -0.000000386 -0.000001689 12 6 0.000000187 -0.000001209 0.000001267 13 6 -0.000000078 0.000000573 0.000000276 14 6 -0.000000216 0.000001050 -0.000002777 15 6 0.000000078 -0.000001184 -0.000001563 16 6 0.000000207 -0.000000600 0.000000131 17 6 -0.000000429 0.000002194 0.000000305 18 6 0.000000388 -0.000001326 -0.000001440 19 6 -0.000000099 -0.000000204 -0.000000175 20 6 -0.000000423 0.000002582 0.000000502 21 6 0.000000250 -0.000001779 0.000003800 22 6 0.000000393 -0.000002919 -0.000001895 23 6 -0.000000112 0.000001378 0.000000343 24 6 0.000000214 -0.000000777 -0.000001283 25 6 0.000000202 0.000000437 0.000004831 26 6 0.000000093 -0.000001529 -0.000001788 27 6 -0.000000140 0.000000818 -0.000000629 28 6 0.000000016 -0.000000980 -0.000001497 29 6 -0.000000126 0.000001502 -0.000000424 30 6 -0.000000057 0.000000632 -0.000000951 31 6 -0.000000237 0.000001312 -0.000000545 32 1 0.000000139 -0.000001299 -0.000001955 33 1 0.000000236 -0.000001313 0.000001429 34 1 0.000000388 -0.000002345 0.000000956 35 1 -0.000000382 0.000001965 -0.000002427 36 1 -0.000000338 0.000001570 -0.000002805 37 1 -0.000000167 0.000000642 -0.000004028 38 1 -0.000000171 0.000001664 0.000001751 39 1 -0.000000470 0.000003090 0.000000672 40 1 0.000000210 -0.000001121 -0.000000253 41 1 -0.000000590 0.000003807 0.000000804 42 1 0.000000459 -0.000002575 0.000003254 43 1 0.000000594 -0.000003945 -0.000002079 44 1 -0.000000146 0.000001512 0.000005887 45 1 0.000000401 -0.000002703 -0.000002286 46 1 -0.000000286 0.000001503 -0.000000398 47 1 0.000000258 -0.000001596 -0.000001791 48 1 -0.000000427 0.000002622 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001627 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 0.000000081 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 110 150 DE= 1.05D-11 DEPred=-2.13D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00297 0.00320 0.00363 0.00454 0.00584 Eigenvalues --- 0.00657 0.01020 0.01192 0.01492 0.01585 Eigenvalues --- 0.01831 0.01958 0.02004 0.02081 0.02104 Eigenvalues --- 0.02151 0.02168 0.02195 0.02204 0.02209 Eigenvalues --- 0.02213 0.02229 0.02250 0.02256 0.02275 Eigenvalues --- 0.02279 0.02284 0.02293 0.02363 0.02496 Eigenvalues --- 0.02558 0.02746 0.03235 0.04129 0.04251 Eigenvalues --- 0.04977 0.05186 0.05467 0.05615 0.05643 Eigenvalues --- 0.05732 0.06015 0.06673 0.06849 0.07097 Eigenvalues --- 0.07800 0.08530 0.08769 0.09345 0.12239 Eigenvalues --- 0.14612 0.14964 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16034 0.16131 0.16176 0.16433 0.16959 Eigenvalues --- 0.17792 0.19343 0.21963 0.22125 0.22683 Eigenvalues --- 0.22842 0.23115 0.23283 0.24019 0.24260 Eigenvalues --- 0.24623 0.24864 0.24954 0.25074 0.25217 Eigenvalues --- 0.25865 0.25952 0.26632 0.26744 0.27628 Eigenvalues --- 0.28850 0.29587 0.30025 0.31487 0.32271 Eigenvalues --- 0.32774 0.33807 0.33978 0.34522 0.34537 Eigenvalues --- 0.34604 0.34700 0.34770 0.35148 0.35473 Eigenvalues --- 0.35493 0.35531 0.35629 0.35679 0.35728 Eigenvalues --- 0.35791 0.35966 0.36096 0.36408 0.36490 Eigenvalues --- 0.37677 0.40792 0.42071 0.42634 0.43004 Eigenvalues --- 0.43571 0.44383 0.45912 0.46035 0.46712 Eigenvalues --- 0.47031 0.47599 0.47710 0.47893 0.48190 Eigenvalues --- 0.49325 0.49428 0.50184 0.52188 0.52591 Eigenvalues --- 0.53250 0.54310 0.55348 0.58036 0.62177 Eigenvalues --- 0.65125 0.66444 1.29188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.70569788D-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: 0.40324 0.59676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 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1.92783 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21399 0.00000 -0.00000 0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 0.00000 2.07731 A74 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 -0.00000 0.00000 -0.00000 3.13981 D3 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00001 -0.00000 0.00001 -2.84103 D6 -0.75542 0.00000 0.00001 -0.00000 0.00001 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-0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-3.350887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705525 2.595683 2 9 0 -3.549860 -0.990144 1.769164 3 9 0 -6.992505 -0.954779 -1.395896 4 8 0 -0.814897 0.233612 -1.268207 5 7 0 -2.115226 2.018406 0.699906 6 7 0 1.554683 -1.054359 0.250360 7 7 0 -1.846389 2.725117 -0.422545 8 7 0 -3.654822 3.571691 0.625270 9 7 0 8.629493 0.996583 -1.668683 10 6 0 -1.513365 -0.223573 -0.136423 11 6 0 -0.879279 -1.582871 0.286741 12 6 0 -1.363354 0.816526 1.001556 13 6 0 -2.998600 -0.432828 -0.467604 14 6 0 -0.818248 -2.562402 -0.889786 15 6 0 0.488380 -1.411233 0.896974 16 6 0 -3.943181 -0.800838 0.488942 17 6 0 -3.470805 -0.251710 -1.767521 18 6 0 2.657453 -0.985964 1.075777 19 6 0 -5.286568 -0.982329 0.210837 20 6 0 -4.810221 -0.423486 -2.099742 21 6 0 -3.199282 2.529227 1.301095 22 6 0 2.415493 -1.303181 2.383778 23 6 0 -5.696057 -0.785860 -1.098643 24 6 0 3.952196 -0.574304 0.499655 25 6 0 -2.796624 3.644120 -0.421156 26 6 0 5.150544 -0.725483 1.208354 27 6 0 3.987700 -0.017287 -0.784470 28 6 0 6.355414 -0.321136 0.656543 29 6 0 5.187305 0.388551 -1.347601 30 6 0 6.376837 0.239165 -0.626060 31 6 0 7.622646 0.657814 -1.202981 32 1 0 -1.531809 -1.999886 1.058734 33 1 0 -0.308652 1.079696 1.102038 34 1 0 -1.729315 0.428586 1.951056 35 1 0 -0.158114 -2.178122 -1.668085 36 1 0 -1.813809 -2.713989 -1.313577 37 1 0 -0.436519 -3.528272 -0.550797 38 1 0 -1.009724 1.181083 -1.368033 39 1 0 -2.757255 0.025057 -2.533756 40 1 0 -5.983810 -1.264695 0.989154 41 1 0 -5.164376 -0.280471 -3.113271 42 1 0 -3.607935 2.119676 2.213451 43 1 0 3.100201 -1.310078 3.218783 44 1 0 -2.865154 4.390455 -1.199295 45 1 0 5.151553 -1.173557 2.195762 46 1 0 3.060972 0.095168 -1.334461 47 1 0 7.278856 -0.442905 1.211016 48 1 0 5.206625 0.821546 -2.341258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072902 3.500409 6.084412 2.958008 0.000000 6 N 2.560173 5.326092 8.704855 3.095130 4.807516 7 N 5.961442 4.637733 6.400903 2.826078 1.353370 8 N 7.157587 4.704237 5.976134 4.774222 2.188291 9 N 9.348761 12.810251 15.745763 9.483618 11.050037 10 C 3.851408 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371601 2.391991 3.829814 12 C 3.662633 2.938382 6.369665 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921323 4.123556 6.400160 2.821508 5.019270 15 C 1.745436 4.152760 7.837681 3.015304 4.310455 16 C 5.233180 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616520 18 C 2.534641 6.245922 9.961518 4.363353 5.652078 19 C 6.540920 2.333366 2.343623 4.864353 4.393291 20 C 7.397918 4.108290 2.353728 4.133502 4.589538 21 C 5.940787 3.567628 5.813829 4.190042 1.340725 22 C 1.715843 6.005096 10.144838 5.112157 5.864792 23 C 7.495831 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620067 11.114151 5.148130 6.601201 25 C 7.097657 5.180857 6.301223 4.034390 2.089026 26 C 4.706721 8.722476 12.421285 6.529908 7.783242 27 C 4.968617 8.017625 11.037103 4.833414 6.602509 28 C 6.080643 9.989993 13.519650 7.444848 8.787894 29 C 6.287033 9.378330 12.253760 6.004726 7.757298 30 C 6.760105 10.285310 13.444606 7.220347 8.777187 31 C 8.191298 11.677941 14.705112 8.448452 10.014906 32 H 2.775942 2.365760 6.077554 3.304108 4.076249 33 H 3.336554 3.903169 7.419748 2.567140 2.075235 34 H 3.342403 2.315225 6.388815 3.352288 2.059571 35 H 4.387237 4.972918 6.948349 2.531349 5.200819 36 H 4.788422 3.935582 5.469962 3.112594 5.151751 37 H 3.828422 4.638664 7.093519 3.848328 5.928571 38 H 5.213351 4.583506 6.352665 0.972432 2.489903 39 H 6.456331 4.491545 4.493568 2.327630 3.852558 40 H 6.947502 2.570585 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752527 5.396524 42 H 5.819441 3.141933 5.825373 4.845642 2.128205 43 H 2.452851 6.813742 11.103343 6.151753 6.680138 44 H 8.044368 6.183156 6.756123 4.635477 3.129852 45 H 4.440703 8.713795 12.665939 7.041146 8.076651 46 H 4.896772 7.383325 10.108341 3.878906 5.884770 47 H 6.781881 10.856892 14.516534 8.491941 9.724612 48 H 7.107955 9.841435 12.363973 6.144578 8.018146 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977093 2.255001 0.000000 9 N 7.611966 10.690407 12.759224 0.000000 10 C 3.201988 2.981199 4.423804 10.330255 0.000000 11 C 2.490948 4.471818 5.864107 10.044601 1.558469 12 C 3.546752 2.429837 3.603241 10.345028 1.548969 13 C 4.651254 3.361880 4.202520 11.777027 1.536031 14 C 3.033963 5.406777 6.925939 10.125852 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546651 16 C 5.508875 4.202345 4.384147 12.882476 2.574552 17 C 5.474634 3.648175 4.514167 12.164917 2.548105 18 C 1.379164 6.025088 7.798717 6.864970 4.409807 19 C 6.841745 5.097172 4.855250 14.181165 3.864370 20 C 6.814175 4.637994 4.972130 13.521402 3.842375 21 C 6.045355 2.199915 1.323249 12.291806 3.533650 22 C 2.313953 6.501252 7.981569 7.766927 4.790918 23 C 7.380050 5.253952 5.111435 14.447264 4.328620 24 C 2.457777 6.735000 8.664396 5.389479 5.513616 25 C 6.438984 1.321936 1.355270 11.794996 4.084958 26 C 3.735790 7.970166 9.815302 4.831763 6.816746 27 C 2.840064 6.456653 8.560156 4.832805 5.542945 28 C 4.873357 8.815535 10.740572 3.509202 7.909235 29 C 4.222725 7.469145 9.602489 3.510193 6.836712 30 C 5.068972 8.593185 10.644516 2.595228 7.918911 31 C 6.470232 9.723449 11.790439 1.159907 9.240189 32 H 3.327751 4.961734 5.978088 10.939364 2.141034 33 H 2.958304 2.719633 4.199309 9.358111 2.164170 34 H 3.984487 3.304806 3.917192 10.987722 2.197616 35 H 2.806591 5.333235 7.109626 9.343489 2.828949 36 H 4.067802 5.511704 6.830683 11.088598 2.770944 37 H 3.275209 6.411635 7.883532 10.193948 3.500334 38 H 3.767304 1.994492 4.084704 9.645670 1.934833 39 H 5.244926 3.546436 4.833599 11.460813 2.712247 40 H 7.577529 5.918593 5.380262 15.024184 4.726070 41 H 7.553719 5.223275 5.576253 13.927977 4.711129 42 H 6.370310 3.227705 2.152409 12.887473 3.924277 43 H 3.356420 7.349206 8.728592 7.731822 5.807142 44 H 7.161177 2.101088 2.150113 11.994399 4.924052 45 H 4.090998 8.427716 10.126009 5.633784 7.124794 46 H 2.470217 5.641845 7.812083 5.650901 4.739351 47 H 5.836342 9.796683 11.662135 3.491276 8.897576 48 H 4.855119 7.553149 9.741090 3.492709 7.149255 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843072 4.491971 17 C 3.564827 3.640091 1.394835 3.625710 4.911127 18 C 3.672513 4.406969 5.888882 4.292912 2.217589 19 C 4.448664 4.387792 2.448884 4.865581 5.831361 20 C 4.742550 4.799642 2.438428 4.687729 6.166938 21 C 4.829149 2.528576 3.455769 6.032741 5.411967 22 C 3.915522 4.547899 6.180639 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517371 7.019200 5.351655 3.585573 25 C 5.612377 3.474717 4.082213 6.531041 6.171330 26 C 6.159809 6.697121 8.324844 6.588091 4.722603 27 C 5.223603 5.702536 7.005817 5.439287 4.124994 28 C 7.353197 7.809782 9.421983 7.673059 5.972286 29 C 6.584908 6.972291 8.273941 6.707040 5.509739 30 C 7.536858 7.930513 9.400824 7.725773 6.302171 31 C 8.917548 9.253830 10.702390 9.039722 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623364 34 H 2.745627 1.089025 2.864095 4.224504 3.068256 35 H 2.166967 4.188974 3.543383 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778764 3.754287 39 H 3.750657 3.881728 2.129997 3.627303 4.936292 40 H 5.162448 5.067568 3.424270 5.647786 6.474505 41 H 5.623023 5.708149 3.422477 5.388870 7.022417 42 H 4.986646 2.864443 3.751616 6.271705 5.565989 43 H 4.950510 5.418660 7.180140 5.814027 3.496090 44 H 6.467815 4.457815 4.880291 7.254504 7.021404 45 H 6.338993 6.915965 8.606230 6.862071 4.846496 46 H 4.579266 5.054898 6.143991 4.723215 3.723811 47 H 8.289087 8.736008 10.413644 8.629527 6.866356 48 H 7.051654 7.371504 8.509393 7.060947 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795515 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507465 4.150149 6.834375 4.228056 4.783234 22 C 6.653982 7.279243 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898633 7.768210 1.475717 9.252279 9.141092 25 C 4.679800 4.176687 7.309271 5.291812 4.839178 26 C 9.122448 9.132795 2.510165 10.487818 10.500073 27 C 8.070589 7.526662 2.483629 9.377313 8.904962 28 C 10.311123 10.121041 3.780564 11.669257 11.501260 29 C 9.388999 8.691900 3.763270 10.677549 10.058610 30 C 10.432046 9.925720 4.269778 11.757017 11.303145 31 C 11.779585 11.144980 5.705075 13.089567 12.511977 32 H 2.752652 3.847537 4.310249 3.981528 4.817571 33 H 4.137885 4.472832 3.614612 5.461304 5.724952 34 H 2.924117 4.162140 4.691567 4.203938 5.160133 35 H 4.569071 3.833388 4.108217 5.591181 4.990708 36 H 3.382817 3.002419 5.356050 4.169238 3.852654 37 H 4.562525 4.628517 4.322239 5.530361 5.582848 38 H 3.997692 2.875657 4.910854 5.046244 4.189727 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408184 4.635775 7.084800 4.055947 5.149446 43 H 7.571036 8.316339 2.212137 8.915888 9.573272 44 H 5.564334 4.715865 8.036232 6.059581 5.269546 45 H 9.261011 9.534278 2.740455 10.626894 10.874323 46 H 7.292858 6.555301 2.672250 8.557474 7.925297 47 H 11.250939 11.156318 4.655166 12.616704 12.534244 48 H 9.713965 8.762354 4.630497 10.948711 10.096814 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794000 8.842631 0.000000 24 C 7.836954 2.538236 9.782030 0.000000 25 C 2.090758 7.714247 5.337643 8.011839 0.000000 26 C 8.962216 3.032468 11.089393 1.400410 9.214457 27 C 7.904873 3.763397 9.719289 1.400180 7.717833 28 C 9.991607 4.412565 12.187477 2.421604 10.032173 29 C 9.051680 4.946523 10.949374 2.421763 8.671802 30 C 10.032963 5.208666 12.125542 2.794253 9.787139 31 C 11.264400 6.620029 13.397124 4.229573 10.866944 32 H 4.832397 4.221650 4.844492 5.693783 5.970313 33 H 3.239831 3.839521 6.111255 4.610141 3.884121 34 H 2.644985 4.512837 5.148844 5.949111 4.135965 35 H 6.342229 4.879198 5.738595 4.915890 6.512685 36 H 6.020578 5.792047 4.340015 6.411932 6.495221 37 H 6.910547 4.657976 5.956820 5.393533 7.551829 38 H 3.706198 5.655066 5.089514 5.584827 3.186870 39 H 4.601340 7.259730 3.369525 7.387661 4.190733 40 H 4.716434 8.514385 2.161245 9.971984 6.020265 41 H 5.589510 9.419018 2.144021 9.810783 5.315652 42 H 1.080335 6.930126 4.875691 8.206717 3.150129 43 H 7.622420 1.079864 9.812704 2.942944 8.518556 44 H 3.134926 8.552259 5.900710 8.602995 1.080376 45 H 9.178643 2.745574 11.343459 2.162023 9.655661 46 H 7.215370 4.024590 8.804395 2.146265 6.909458 47 H 10.891880 5.076194 13.183343 3.404404 10.994683 48 H 9.318915 5.884799 11.090372 3.404816 8.700903 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073923 7.526059 8.390385 33 H 5.750895 4.818809 6.824263 6.056728 6.956189 34 H 7.015407 6.353437 8.221963 7.663052 8.508061 35 H 6.210146 4.757916 7.160890 5.938352 7.045188 36 H 7.669192 6.419476 8.737467 7.657840 8.733869 37 H 6.493498 5.652906 7.607480 6.899551 7.785953 38 H 6.944182 5.172126 7.784653 6.247535 7.483249 39 H 8.780659 6.968229 9.661190 8.040841 9.333636 40 H 11.149558 10.204547 12.379716 11.532019 12.556118 41 H 11.192500 9.447385 12.121003 10.522475 11.817607 42 H 9.263698 8.440842 10.375444 9.645420 10.549636 43 H 2.930441 4.299418 4.259048 5.300302 5.283873 44 H 9.809231 8.158547 10.519606 8.993294 10.147719 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270223 3.313882 0.000000 34 H 9.872167 2.594749 1.778499 0.000000 35 H 8.294521 3.058488 4.278974 4.728825 0.000000 36 H 10.021376 2.493457 4.742652 4.532191 1.775994 37 H 9.104878 2.475120 4.897100 4.856678 1.774472 38 H 8.649790 4.034890 2.569637 3.478566 3.478437 39 H 10.483973 4.302104 4.508538 4.618770 3.515525 40 H 13.915356 4.512833 6.141363 4.679016 6.467921 41 H 12.962929 5.792888 6.572438 6.160342 5.545475 42 H 11.829413 4.755466 3.633465 2.541230 6.740820 43 H 6.623980 5.157244 4.670322 5.287184 5.937307 44 H 11.132232 6.907457 4.774198 5.187606 7.119974 45 H 4.583850 6.829566 6.007264 7.069164 6.643119 46 H 4.598123 5.586615 4.273194 5.818302 3.954954 47 H 2.675286 8.948475 7.739539 9.080435 8.161417 48 H 2.675750 8.057724 6.507013 8.166128 6.183171 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813987 0.000000 39 H 3.143454 4.684452 2.397742 0.000000 40 H 4.979150 6.186087 6.023262 4.948233 0.000000 41 H 4.515219 6.282286 4.737418 2.494678 4.297680 42 H 6.246850 7.042604 4.523128 5.258047 4.312499 43 H 6.830868 5.624813 6.643513 8.317697 9.353747 44 H 7.182723 8.308132 3.710952 4.566084 6.818800 45 H 7.950136 6.656938 7.497087 9.292699 11.200916 46 H 5.626303 5.096655 4.213182 5.940958 9.436975 47 H 9.706078 8.494145 8.831160 10.722212 13.289954 48 H 7.927335 7.346547 6.302336 8.005925 11.860434 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462229 7.600855 0.000000 44 H 5.546826 4.165933 9.359539 0.000000 45 H 11.636229 9.358116 2.296356 10.332098 0.000000 46 H 8.423872 7.820526 4.765321 7.320296 4.294493 47 H 13.174212 11.229155 4.716384 11.492255 2.455402 48 H 10.457922 10.006348 6.316241 8.899147 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691193698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269913028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000452 -0.000003156 -0.000002057 2 9 0.000000329 -0.000002090 -0.000000311 3 9 -0.000000303 0.000001767 0.000000298 4 8 -0.000000228 0.000001530 0.000000556 5 7 0.000000266 -0.000000894 0.000002880 6 7 0.000000055 -0.000000365 -0.000001402 7 7 -0.000000064 0.000000493 0.000003713 8 7 0.000000276 -0.000000648 0.000004982 9 7 -0.000000314 0.000001829 -0.000000365 10 6 -0.000000047 0.000000142 0.000000091 11 6 0.000000022 -0.000000346 -0.000001596 12 6 0.000000227 -0.000001206 0.000001308 13 6 -0.000000111 0.000000593 0.000000134 14 6 -0.000000224 0.000001050 -0.000002799 15 6 0.000000193 -0.000001094 -0.000001710 16 6 0.000000124 -0.000000512 -0.000000216 17 6 -0.000000318 0.000002143 0.000000525 18 6 0.000000153 -0.000001373 -0.000001596 19 6 -0.000000021 -0.000000174 -0.000000043 20 6 -0.000000379 0.000002567 0.000000529 21 6 0.000000257 -0.000001487 0.000003717 22 6 0.000000456 -0.000002921 -0.000001949 23 6 -0.000000189 0.000001405 0.000000269 24 6 0.000000018 -0.000000709 -0.000001386 25 6 -0.000000072 0.000000561 0.000005118 26 6 0.000000285 -0.000001565 -0.000001751 27 6 -0.000000161 0.000000842 -0.000000691 28 6 0.000000156 -0.000000914 -0.000001559 29 6 -0.000000255 0.000001483 -0.000000385 30 6 -0.000000092 0.000000582 -0.000000771 31 6 -0.000000201 0.000001246 -0.000000560 32 1 0.000000183 -0.000001279 -0.000001989 33 1 0.000000237 -0.000001337 0.000001469 34 1 0.000000374 -0.000002342 0.000000983 35 1 -0.000000351 0.000001973 -0.000002469 36 1 -0.000000296 0.000001575 -0.000002790 37 1 -0.000000161 0.000000631 -0.000004028 38 1 -0.000000229 0.000001608 0.000001722 39 1 -0.000000489 0.000003024 0.000000679 40 1 0.000000169 -0.000001089 -0.000000243 41 1 -0.000000601 0.000003777 0.000000765 42 1 0.000000448 -0.000002629 0.000003392 43 1 0.000000611 -0.000003935 -0.000002044 44 1 -0.000000131 0.000001439 0.000005933 45 1 0.000000402 -0.000002785 -0.000002261 46 1 -0.000000234 0.000001517 -0.000000349 47 1 0.000000209 -0.000001624 -0.000001830 48 1 -0.000000433 0.000002699 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 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 110 151 DE= -4.27D-11 DEPred=-3.35D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00301 0.00357 0.00449 0.00477 0.00613 Eigenvalues --- 0.00696 0.01018 0.01193 0.01496 0.01592 Eigenvalues --- 0.01832 0.01966 0.01996 0.02084 0.02104 Eigenvalues --- 0.02151 0.02168 0.02196 0.02204 0.02209 Eigenvalues --- 0.02213 0.02230 0.02251 0.02255 0.02278 Eigenvalues --- 0.02281 0.02290 0.02293 0.02364 0.02496 Eigenvalues --- 0.02559 0.02752 0.03254 0.04151 0.04234 Eigenvalues --- 0.04981 0.05192 0.05463 0.05615 0.05640 Eigenvalues --- 0.05727 0.06020 0.06672 0.06921 0.07098 Eigenvalues --- 0.07801 0.08492 0.08767 0.09344 0.12241 Eigenvalues --- 0.14609 0.14921 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16034 0.16130 0.16176 0.16429 0.16967 Eigenvalues --- 0.17808 0.19342 0.21962 0.22123 0.22674 Eigenvalues --- 0.22839 0.23121 0.23274 0.24018 0.24261 Eigenvalues --- 0.24624 0.24870 0.24954 0.25075 0.25221 Eigenvalues --- 0.25828 0.25952 0.26622 0.26733 0.27627 Eigenvalues --- 0.28851 0.29577 0.30024 0.31485 0.32266 Eigenvalues --- 0.32763 0.33806 0.33980 0.34522 0.34537 Eigenvalues --- 0.34601 0.34700 0.34767 0.35148 0.35476 Eigenvalues --- 0.35493 0.35530 0.35627 0.35679 0.35727 Eigenvalues --- 0.35790 0.35978 0.36097 0.36408 0.36483 Eigenvalues --- 0.37555 0.40786 0.42046 0.42634 0.43001 Eigenvalues --- 0.43569 0.44368 0.45844 0.46036 0.46712 Eigenvalues --- 0.47038 0.47558 0.47673 0.47886 0.48141 Eigenvalues --- 0.49251 0.49414 0.50147 0.52138 0.52584 Eigenvalues --- 0.53077 0.53997 0.55328 0.57621 0.62137 Eigenvalues --- 0.64858 0.66222 1.29030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.39068200D-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= 3.01162601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.411362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705542 2.595686 2 9 0 -3.549867 -0.990126 1.769168 3 9 0 -6.992506 -0.954769 -1.395898 4 8 0 -0.814893 0.233594 -1.268209 5 7 0 -2.115210 2.018404 0.699897 6 7 0 1.554678 -1.054369 0.250363 7 7 0 -1.846366 2.725110 -0.422554 8 7 0 -3.654788 3.571706 0.625260 9 7 0 8.629470 0.996632 -1.668679 10 6 0 -1.513364 -0.223583 -0.136423 11 6 0 -0.879283 -1.582883 0.286746 12 6 0 -1.363348 0.816519 1.001552 13 6 0 -2.998600 -0.432832 -0.467604 14 6 0 -0.818257 -2.562418 -0.889776 15 6 0 0.488377 -1.411246 0.896978 16 6 0 -3.943184 -0.800828 0.488945 17 6 0 -3.470801 -0.251724 -1.767523 18 6 0 2.657449 -0.985974 1.075778 19 6 0 -5.286572 -0.982313 0.210839 20 6 0 -4.810217 -0.423496 -2.099745 21 6 0 -3.199260 2.529238 1.301086 22 6 0 2.415492 -1.303195 2.383779 23 6 0 -5.696058 -0.785854 -1.098644 24 6 0 3.952188 -0.574305 0.499655 25 6 0 -2.796590 3.644125 -0.421166 26 6 0 5.150541 -0.725500 1.208343 27 6 0 3.987684 -0.017262 -0.784458 28 6 0 6.355407 -0.321141 0.656534 29 6 0 5.187285 0.388588 -1.347588 30 6 0 6.376822 0.239187 -0.626058 31 6 0 7.622627 0.657850 -1.202978 32 1 0 -1.531815 -1.999891 1.058742 33 1 0 -0.308643 1.079682 1.102035 34 1 0 -1.729312 0.428585 1.951054 35 1 0 -0.158122 -2.178144 -1.668078 36 1 0 -1.813819 -2.714005 -1.313566 37 1 0 -0.436531 -3.528289 -0.550784 38 1 0 -1.009716 1.181065 -1.368039 39 1 0 -2.757248 0.025031 -2.533759 40 1 0 -5.983817 -1.264667 0.989157 41 1 0 -5.164370 -0.280490 -3.113276 42 1 0 -3.607918 2.119692 2.213443 43 1 0 3.100202 -1.310091 3.218782 44 1 0 -2.865112 4.390459 -1.199306 45 1 0 5.151556 -1.173597 2.195742 46 1 0 3.060952 0.095204 -1.334441 47 1 0 7.278853 -0.442922 1.210997 48 1 0 5.206599 0.821604 -2.341236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601455 4.266525 6.292171 0.000000 5 N 5.072908 3.500404 6.084417 2.958008 0.000000 6 N 2.560173 5.326094 8.704852 3.095121 4.807504 7 N 5.961445 4.637730 6.400912 2.826079 1.353369 8 N 7.157593 4.704236 5.976154 4.774224 2.188291 9 N 9.348760 12.810240 15.745746 9.483596 11.049992 10 C 3.851411 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111423 6.371602 2.391991 3.829814 12 C 3.662639 2.938378 6.369667 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855170 14 C 3.921320 4.123564 6.400160 2.821508 5.019271 15 C 1.745436 4.152767 7.837681 3.015302 4.310453 16 C 5.233187 1.352592 3.588132 3.734143 3.366609 17 C 6.249748 3.613817 3.610372 2.745668 3.616527 18 C 2.534640 6.245925 9.961515 4.363345 5.652066 19 C 6.540927 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133501 4.589546 21 C 5.940794 3.567624 5.813841 4.190043 1.340725 22 C 1.715843 6.005103 10.144840 5.112154 5.864788 23 C 7.495836 3.587786 1.340772 4.989368 4.890919 24 C 3.982048 7.620066 11.114145 5.148117 6.601179 25 C 7.097662 5.180856 6.301241 4.034392 2.089026 26 C 4.706723 8.722480 12.421281 6.529899 7.783230 27 C 4.968615 8.017615 11.037090 4.833394 6.602467 28 C 6.080644 9.989993 13.519643 7.444835 8.787873 29 C 6.287031 9.378318 12.253745 6.004704 7.757251 30 C 6.760105 10.285303 13.444594 7.220329 8.777151 31 C 8.191297 11.677932 14.705097 8.448431 10.014865 32 H 2.775943 2.365770 6.077555 3.304109 4.076250 33 H 3.336557 3.903166 7.419750 2.567141 2.075234 34 H 3.342412 2.315219 6.388815 3.352288 2.059571 35 H 4.387234 4.972925 6.948347 2.531348 5.200818 36 H 4.788420 3.935591 5.469963 3.112595 5.151753 37 H 3.828416 4.638676 7.093520 3.848327 5.928572 38 H 5.213354 4.583504 6.352664 0.972432 2.489902 39 H 6.456329 4.491545 4.493567 2.327629 3.852568 40 H 6.947511 2.570584 2.608060 5.835946 5.082159 41 H 8.350633 5.191191 2.597330 4.752526 5.396534 42 H 5.819450 3.141928 5.825383 4.845642 2.128205 43 H 2.452851 6.813750 11.103346 6.151750 6.680134 44 H 8.044371 6.183156 6.756145 4.635479 3.129852 45 H 4.440706 8.713804 12.665938 7.041140 8.076652 46 H 4.896769 7.383310 10.108325 3.878881 5.884716 47 H 6.781883 10.856895 14.516528 8.491930 9.724597 48 H 7.107953 9.841418 12.363953 6.144552 8.018087 6 7 8 9 10 6 N 0.000000 7 N 5.128780 0.000000 8 N 6.977081 2.255001 0.000000 9 N 7.611965 10.690351 12.759160 0.000000 10 C 3.201982 2.981201 4.423808 10.330238 0.000000 11 C 2.490947 4.471819 5.864111 10.044599 1.558469 12 C 3.546742 2.429837 3.603242 10.344998 1.548969 13 C 4.651249 3.361886 4.202530 11.777010 1.536031 14 C 3.033966 5.406779 6.925946 10.125862 2.553598 15 C 1.297101 4.929668 6.486097 8.868927 2.546650 16 C 5.508874 4.202347 4.384154 12.882462 2.574553 17 C 5.474627 3.648188 4.514187 12.164897 2.548105 18 C 1.379164 6.025072 7.798702 6.864969 4.409802 19 C 6.841744 5.097175 4.855260 14.181151 3.864371 20 C 6.814169 4.638007 4.972153 13.521382 3.842374 21 C 6.045344 2.199915 1.323249 12.291755 3.533653 22 C 2.313953 6.501245 7.981563 7.766926 4.790917 23 C 7.380047 5.253961 5.111454 14.447247 4.328620 24 C 2.457776 6.734972 8.664368 5.389478 5.513607 25 C 6.438969 1.321936 1.355270 11.794929 4.084962 26 C 3.735788 7.970147 9.815283 4.831764 6.816740 27 C 2.840065 6.456603 8.560104 4.832805 5.542928 28 C 4.873356 8.815507 10.740542 3.509202 7.909226 29 C 4.222725 7.469088 9.602429 3.510192 6.836693 30 C 5.068971 8.593139 10.644467 2.595227 7.918897 31 C 6.470232 9.723397 11.790382 1.159907 9.240173 32 H 3.327751 4.961736 5.978094 10.939364 2.141034 33 H 2.958291 2.719632 4.199307 9.358078 2.164170 34 H 3.984481 3.304807 3.917192 10.987698 2.197616 35 H 2.806593 5.333235 7.109630 9.343499 2.828949 36 H 4.067804 5.511709 6.830694 11.088607 2.770945 37 H 3.275214 6.411636 7.883539 10.193967 3.500335 38 H 3.767294 1.994492 4.084704 9.645636 1.934833 39 H 5.244916 3.546452 4.833620 11.460790 2.712246 40 H 7.577529 5.918594 5.380270 15.024171 4.726070 41 H 7.553712 5.223291 5.576280 13.927955 4.711129 42 H 6.370302 3.227705 2.152409 12.887428 3.924279 43 H 3.356420 7.349199 8.728585 7.731821 5.807142 44 H 7.161162 2.101088 2.150113 11.994323 4.924056 45 H 4.090996 8.427710 10.126006 5.633784 7.124793 46 H 2.470219 5.641783 7.812020 5.650901 4.739329 47 H 5.836340 9.796660 11.662111 3.491277 8.897569 48 H 4.855120 7.553078 9.741014 3.492708 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843077 4.491974 17 C 3.564824 3.640093 1.394835 3.625705 4.911124 18 C 3.672512 4.406960 5.888878 4.292914 2.217589 19 C 4.448667 4.387792 2.448884 4.865586 5.831364 20 C 4.742548 4.799645 2.438428 4.687725 6.166936 21 C 4.829152 2.528576 3.455776 6.032745 5.411966 22 C 3.915522 4.547897 6.180639 4.770633 2.436396 23 C 5.075025 5.074525 2.792690 5.195454 6.528465 24 C 4.940210 5.517356 7.019192 5.351660 3.585572 25 C 5.612380 3.474718 4.082223 6.531047 6.171327 26 C 6.159807 6.697114 8.324839 6.588089 4.722602 27 C 5.223602 5.702505 7.005802 5.439300 4.124994 28 C 7.353195 7.809768 9.421975 7.673060 5.972285 29 C 6.584907 6.972258 8.273924 6.707054 5.509739 30 C 7.536857 7.930488 9.400811 7.725781 6.302170 31 C 8.917547 9.253803 10.702374 9.039731 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182333 2.623359 34 H 2.745627 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778765 3.754285 39 H 3.750652 3.881731 2.129997 3.627294 4.936287 40 H 5.162452 5.067566 3.424270 5.647792 6.474510 41 H 5.623019 5.708153 3.422477 5.388863 7.022413 42 H 4.986649 2.864443 3.751621 6.271709 5.565989 43 H 4.950511 5.418658 7.180140 5.814026 3.496090 44 H 6.467819 4.457816 4.880302 7.254511 7.021401 45 H 6.338990 6.915968 8.606229 6.862063 4.846494 46 H 4.579266 5.054857 6.143972 4.723235 3.723811 47 H 8.289086 8.736000 10.413637 8.629525 6.866355 48 H 7.051654 7.371463 8.509372 7.060966 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795508 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507468 4.150162 6.834363 4.228061 4.783249 22 C 6.653986 7.279240 1.367493 8.009146 8.549078 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898629 7.768200 1.475717 9.252274 9.141082 25 C 4.679806 4.176707 7.309254 5.291821 4.839200 26 C 9.122447 9.132786 2.510165 10.487817 10.500065 27 C 8.070576 7.526645 2.483628 9.377301 8.904947 28 C 10.311119 10.121029 3.780564 11.669253 11.501249 29 C 9.388985 8.691881 3.763269 10.677535 10.058593 30 C 10.432036 9.925704 4.269777 11.757007 11.303130 31 C 11.779572 11.144962 5.705075 13.089554 12.511959 32 H 2.752657 3.847535 4.310250 3.981533 4.817570 33 H 4.137884 4.472835 3.614599 5.461303 5.724955 34 H 2.924115 4.162141 4.691562 4.203936 5.160134 35 H 4.569074 3.833382 4.108218 5.591184 4.990703 36 H 3.382822 3.002414 5.356052 4.169243 3.852650 37 H 4.562531 4.628512 4.322242 5.530367 5.582845 38 H 3.997690 2.875659 4.910845 5.046242 4.189728 39 H 3.350407 1.082991 6.585578 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900940 3.399592 1.083106 42 H 3.408186 4.635785 7.084791 4.055951 5.149458 43 H 7.571040 8.316337 2.212137 8.915893 9.573271 44 H 5.564341 4.715888 8.036213 6.059592 5.269572 45 H 9.261015 9.534273 2.740454 10.626897 10.874318 46 H 7.292841 6.555282 2.672249 8.557458 7.925279 47 H 11.250937 11.156308 4.655166 12.616702 12.534234 48 H 9.713946 8.762332 4.630496 10.948692 10.096792 21 22 23 24 25 21 C 0.000000 22 C 6.883691 0.000000 23 C 4.794011 8.842633 0.000000 24 C 7.836931 2.538235 9.782023 0.000000 25 C 2.090758 7.714239 5.337660 8.011808 0.000000 26 C 8.962203 3.032470 11.089389 1.400410 9.214435 27 C 7.904829 3.763394 9.719275 1.400180 7.717779 28 C 9.991585 4.412566 12.187470 2.421603 10.032139 29 C 9.051629 4.946521 10.949359 2.421763 8.671738 30 C 10.032923 5.208665 12.125530 2.794252 9.787086 31 C 11.264353 6.620028 13.397109 4.229572 10.866883 32 H 4.832402 4.221651 4.844494 5.693783 5.970318 33 H 3.239830 3.839516 6.111256 4.610122 3.884120 34 H 2.644985 4.512839 5.148844 5.949100 4.135965 35 H 6.342231 4.879197 5.738594 4.915894 6.512688 36 H 6.020585 5.792047 4.340016 6.411936 6.495231 37 H 6.910551 4.657975 5.956822 5.393542 7.551834 38 H 3.706197 5.655063 5.089514 5.584810 3.186871 39 H 4.601355 7.259725 3.369525 7.387648 4.190756 40 H 4.716436 8.514391 2.161245 9.971982 6.020271 41 H 5.589528 9.419015 2.144021 9.810771 5.315679 42 H 1.080335 6.930125 4.875700 8.206698 3.150129 43 H 7.622416 1.079864 9.812706 2.942943 8.518547 44 H 3.134926 8.552249 5.900730 8.602961 1.080376 45 H 9.178644 2.745578 11.343459 2.162023 9.655655 46 H 7.215315 4.024586 8.804379 2.146265 6.909392 47 H 10.891864 5.076196 13.183337 3.404404 10.994656 48 H 9.318851 5.884796 11.090352 3.404816 8.700823 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750885 4.818773 6.824247 6.056690 6.956161 34 H 7.015405 6.353413 8.221956 7.663025 8.508042 35 H 6.210143 4.757931 7.160890 5.938367 7.045196 36 H 7.669190 6.419487 8.737467 7.657852 8.733876 37 H 6.493499 5.652928 7.607486 6.899575 7.785969 38 H 6.944170 5.172095 7.784636 6.247501 7.483221 39 H 8.780646 6.968210 9.661174 8.040820 9.333617 40 H 11.149559 10.204537 12.379715 11.532006 12.556110 41 H 11.192489 9.447369 12.120989 10.522457 11.817590 42 H 9.263690 8.440803 10.375427 9.645375 10.549601 43 H 2.930444 4.299415 4.259049 5.300299 5.283871 44 H 9.809205 8.158487 10.519567 8.993223 10.147660 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270192 3.313879 0.000000 34 H 9.872145 2.594748 1.778499 0.000000 35 H 8.294530 3.058488 4.278973 4.728824 0.000000 36 H 10.021384 2.493458 4.742651 4.532191 1.775994 37 H 9.104897 2.475120 4.897097 4.856678 1.774472 38 H 8.649760 4.034890 2.569640 3.478566 3.478436 39 H 10.483952 4.302100 4.508543 4.618772 3.515514 40 H 13.915346 4.512839 6.141361 4.679013 6.467925 41 H 12.962909 5.792886 6.572442 6.160344 5.545467 42 H 11.829372 4.755470 3.633464 2.541230 6.740822 43 H 6.623978 5.157246 4.670317 5.287186 5.937305 44 H 11.132163 6.907462 4.774196 5.187606 7.119978 45 H 4.583851 6.829567 6.007265 7.069173 6.643109 46 H 4.598122 5.586614 4.273147 5.818268 3.954980 47 H 2.675286 8.948475 7.739528 9.080432 8.161413 48 H 2.675750 8.057724 6.506968 8.166094 6.183193 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143445 4.684443 2.397747 0.000000 40 H 4.979157 6.186096 6.023260 4.948233 0.000000 41 H 4.515213 6.282279 4.737420 2.494678 4.297680 42 H 6.246856 7.042608 4.523128 5.258058 4.312500 43 H 6.830868 5.624812 6.643509 8.317693 9.353753 44 H 7.182735 8.308138 3.710953 4.566111 6.818808 45 H 7.950128 6.656928 7.497082 9.292689 11.200923 46 H 5.626320 5.096686 4.213141 5.940938 9.436960 47 H 9.706076 8.494146 8.831146 10.722197 13.289955 48 H 7.927352 7.346579 6.302293 8.005902 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046267 0.000000 43 H 10.462227 7.600855 0.000000 44 H 5.546858 4.165933 9.359527 0.000000 45 H 11.636221 9.358122 2.296365 10.332087 0.000000 46 H 8.423855 7.820476 4.765316 7.320226 4.294493 47 H 13.174199 11.229144 4.716387 11.492222 2.455403 48 H 10.457900 10.006290 6.316236 8.899059 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833524 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695850434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274569890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000501 -0.000003126 -0.000002143 2 9 0.000000344 -0.000002089 -0.000000521 3 9 -0.000000288 0.000001773 0.000000311 4 8 -0.000000281 0.000001534 0.000000480 5 7 -0.000000025 -0.000000636 0.000003113 6 7 -0.000000010 -0.000000365 -0.000001479 7 7 0.000000144 0.000000592 0.000003604 8 7 0.000000138 -0.000000897 0.000005209 9 7 -0.000000396 0.000001681 -0.000000285 10 6 0.000000018 0.000000159 0.000000212 11 6 0.000000084 -0.000000366 -0.000001665 12 6 0.000000203 -0.000001227 0.000001342 13 6 -0.000000013 0.000000585 0.000000233 14 6 -0.000000204 0.000001054 -0.000002787 15 6 0.000000116 -0.000001152 -0.000001588 16 6 0.000000041 -0.000000616 0.000000145 17 6 -0.000000397 0.000002193 0.000000337 18 6 0.000000283 -0.000001318 -0.000001555 19 6 0.000000004 -0.000000210 -0.000000149 20 6 -0.000000491 0.000002584 0.000000535 21 6 0.000000262 -0.000001616 0.000003816 22 6 0.000000431 -0.000002921 -0.000001884 23 6 -0.000000146 0.000001364 0.000000286 24 6 0.000000226 -0.000000719 -0.000001266 25 6 0.000000076 0.000000472 0.000004880 26 6 0.000000059 -0.000001523 -0.000001777 27 6 -0.000000162 0.000000771 -0.000000588 28 6 0.000000012 -0.000001041 -0.000001233 29 6 -0.000000363 0.000001475 -0.000000570 30 6 -0.000000267 0.000000556 -0.000000839 31 6 0.000000234 0.000001495 -0.000000809 32 1 0.000000135 -0.000001278 -0.000001972 33 1 0.000000242 -0.000001330 0.000001425 34 1 0.000000402 -0.000002315 0.000000944 35 1 -0.000000367 0.000001968 -0.000002450 36 1 -0.000000326 0.000001573 -0.000002802 37 1 -0.000000170 0.000000649 -0.000004029 38 1 -0.000000202 0.000001660 0.000001714 39 1 -0.000000458 0.000003118 0.000000662 40 1 0.000000204 -0.000001126 -0.000000272 41 1 -0.000000584 0.000003818 0.000000786 42 1 0.000000498 -0.000002583 0.000003259 43 1 0.000000584 -0.000003956 -0.000002068 44 1 -0.000000153 0.000001478 0.000005870 45 1 0.000000411 -0.000002665 -0.000002302 46 1 -0.000000253 0.000001480 -0.000000402 47 1 0.000000297 -0.000001572 -0.000001792 48 1 -0.000000390 0.000002614 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000095 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 110 152 DE= 1.64D-11 DEPred=-7.41D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00217 0.00308 0.00382 0.00464 0.00571 Eigenvalues --- 0.00657 0.01017 0.01197 0.01491 0.01580 Eigenvalues --- 0.01829 0.01959 0.02004 0.02080 0.02103 Eigenvalues --- 0.02151 0.02168 0.02196 0.02203 0.02209 Eigenvalues --- 0.02213 0.02229 0.02250 0.02256 0.02273 Eigenvalues --- 0.02281 0.02283 0.02293 0.02367 0.02496 Eigenvalues --- 0.02560 0.02745 0.03246 0.04114 0.04287 Eigenvalues --- 0.04978 0.05197 0.05473 0.05615 0.05649 Eigenvalues --- 0.05743 0.06018 0.06676 0.06863 0.07097 Eigenvalues --- 0.07799 0.08608 0.08768 0.09346 0.12261 Eigenvalues --- 0.14620 0.15017 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16033 0.16132 0.16177 0.16431 0.16959 Eigenvalues --- 0.17795 0.19350 0.21963 0.22126 0.22721 Eigenvalues --- 0.22854 0.23115 0.23301 0.24023 0.24278 Eigenvalues --- 0.24624 0.24864 0.24956 0.25075 0.25234 Eigenvalues --- 0.25911 0.25952 0.26629 0.26737 0.27628 Eigenvalues --- 0.28850 0.29586 0.30024 0.31511 0.32273 Eigenvalues --- 0.32796 0.33807 0.34004 0.34523 0.34538 Eigenvalues --- 0.34606 0.34700 0.34773 0.35147 0.35475 Eigenvalues --- 0.35493 0.35530 0.35630 0.35679 0.35729 Eigenvalues --- 0.35794 0.35976 0.36096 0.36409 0.36489 Eigenvalues --- 0.38063 0.40777 0.42124 0.42637 0.43006 Eigenvalues --- 0.43570 0.44366 0.45927 0.46035 0.46714 Eigenvalues --- 0.47045 0.47610 0.47702 0.47916 0.48192 Eigenvalues --- 0.49343 0.49432 0.50227 0.52206 0.52591 Eigenvalues --- 0.53386 0.54597 0.55445 0.58687 0.62506 Eigenvalues --- 0.65466 0.67608 1.29292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.93448335D-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: 0.21653 0.78347 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 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 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D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.804888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705528 2.595685 2 9 0 -3.549863 -0.990142 1.769164 3 9 0 -6.992504 -0.954778 -1.395900 4 8 0 -0.814896 0.233609 -1.268206 5 7 0 -2.115223 2.018406 0.699905 6 7 0 1.554682 -1.054361 0.250361 7 7 0 -1.846382 2.725116 -0.422545 8 7 0 -3.654813 3.571696 0.625268 9 7 0 8.629487 0.996594 -1.668685 10 6 0 -1.513365 -0.223576 -0.136422 11 6 0 -0.879280 -1.582874 0.286743 12 6 0 -1.363354 0.816524 1.001556 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818251 -2.562406 -0.889782 15 6 0 0.488379 -1.411236 0.896975 16 6 0 -3.943182 -0.800837 0.488942 17 6 0 -3.470803 -0.251713 -1.767522 18 6 0 2.657452 -0.985966 1.075778 19 6 0 -5.286569 -0.982326 0.210835 20 6 0 -4.810219 -0.423488 -2.099744 21 6 0 -3.199278 2.529230 1.301092 22 6 0 2.415493 -1.303183 2.383779 23 6 0 -5.696057 -0.785859 -1.098646 24 6 0 3.952194 -0.574304 0.499654 25 6 0 -2.796613 3.644123 -0.421157 26 6 0 5.150543 -0.725486 1.208351 27 6 0 3.987696 -0.017282 -0.784468 28 6 0 6.355412 -0.321136 0.656540 29 6 0 5.187300 0.388559 -1.347599 30 6 0 6.376833 0.239170 -0.626061 31 6 0 7.622641 0.657822 -1.202983 32 1 0 -1.531810 -1.999887 1.058737 33 1 0 -0.308651 1.079692 1.102040 34 1 0 -1.729317 0.428585 1.951057 35 1 0 -0.158117 -2.178127 -1.668083 36 1 0 -1.813812 -2.713994 -1.313573 37 1 0 -0.436522 -3.528276 -0.550793 38 1 0 -1.009721 1.181080 -1.368032 39 1 0 -2.757252 0.025052 -2.533756 40 1 0 -5.983813 -1.264689 0.989152 41 1 0 -5.164373 -0.280476 -3.113273 42 1 0 -3.607934 2.119679 2.213448 43 1 0 3.100202 -1.310080 3.218783 44 1 0 -2.865140 4.390458 -1.199296 45 1 0 5.151554 -1.173565 2.195757 46 1 0 3.060967 0.095175 -1.334457 47 1 0 7.278855 -0.442908 1.211010 48 1 0 5.206619 0.821558 -2.341254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601452 4.266524 6.292171 0.000000 5 N 5.072903 3.500409 6.084413 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095127 4.807514 7 N 5.961441 4.637734 6.400907 2.826078 1.353370 8 N 7.157589 4.704240 5.976141 4.774222 2.188291 9 N 9.348761 12.810250 15.745757 9.483612 11.050027 10 C 3.851408 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662634 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123557 6.400159 2.821509 5.019270 15 C 1.745436 4.152763 7.837682 3.015303 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249747 3.613817 3.610372 2.745668 3.616522 18 C 2.534641 6.245924 9.961517 4.363350 5.652076 19 C 6.540923 2.333366 2.343623 4.864353 4.393292 20 C 7.397919 4.108290 2.353728 4.133502 4.589540 21 C 5.940789 3.567629 5.813832 4.190042 1.340725 22 C 1.715843 6.005100 10.144840 5.112156 5.864791 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620069 11.114149 5.148126 6.601196 25 C 7.097658 5.180859 6.301231 4.034390 2.089026 26 C 4.706722 8.722479 12.421284 6.529905 7.783240 27 C 4.968616 8.017624 11.037099 4.833408 6.602500 28 C 6.080643 9.989994 13.519648 7.444844 8.787889 29 C 6.287032 9.378329 12.253755 6.004720 7.757288 30 C 6.760105 10.285310 13.444603 7.220342 8.777179 31 C 8.191298 11.677941 14.705107 8.448446 10.014897 32 H 2.775942 2.365762 6.077555 3.304109 4.076249 33 H 3.336553 3.903168 7.419748 2.567140 2.075234 34 H 3.342407 2.315223 6.388815 3.352288 2.059571 35 H 4.387237 4.972919 6.948346 2.531349 5.200818 36 H 4.788421 3.935583 5.469961 3.112595 5.151751 37 H 3.828421 4.638666 7.093519 3.848328 5.928572 38 H 5.213350 4.583506 6.352666 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852561 40 H 6.947506 2.570584 2.608060 5.835946 5.082161 41 H 8.350633 5.191191 2.597330 4.752526 5.396526 42 H 5.819445 3.141933 5.825375 4.845641 2.128205 43 H 2.452851 6.813746 11.103345 6.151751 6.680137 44 H 8.044367 6.183159 6.756134 4.635477 3.129852 45 H 4.440704 8.713799 12.665939 7.041144 8.076652 46 H 4.896771 7.383322 10.108336 3.878900 5.884758 47 H 6.781881 10.856894 14.516532 8.491937 9.724608 48 H 7.107955 9.841432 12.363967 6.144571 8.018133 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977091 2.255001 0.000000 9 N 7.611966 10.690392 12.759208 0.000000 10 C 3.201987 2.981200 4.423805 10.330251 0.000000 11 C 2.490947 4.471818 5.864109 10.044600 1.558469 12 C 3.546751 2.429837 3.603241 10.345022 1.548969 13 C 4.651253 3.361883 4.202524 11.777022 1.536031 14 C 3.033963 5.406778 6.925941 10.125854 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546650 16 C 5.508875 4.202348 4.384151 12.882473 2.574552 17 C 5.474632 3.648180 4.514173 12.164911 2.548105 18 C 1.379164 6.025083 7.798713 6.864970 4.409806 19 C 6.841745 5.097175 4.855255 14.181162 3.864371 20 C 6.814173 4.637999 4.972137 13.521395 3.842375 21 C 6.045353 2.199915 1.323249 12.291795 3.533651 22 C 2.313953 6.501248 7.981568 7.766927 4.790918 23 C 7.380049 5.253956 5.111442 14.447259 4.328620 24 C 2.457777 6.734992 8.664390 5.389479 5.513614 25 C 6.438980 1.321936 1.355270 11.794978 4.084959 26 C 3.735789 7.970159 9.815297 4.831764 6.816744 27 C 2.840064 6.456640 8.560143 4.832805 5.542941 28 C 4.873357 8.815527 10.740564 3.509202 7.909233 29 C 4.222725 7.469130 9.602475 3.510193 6.836708 30 C 5.068972 8.593172 10.644504 2.595228 7.918908 31 C 6.470232 9.723435 11.790425 1.159907 9.240185 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958302 2.719632 4.199308 9.358105 2.164170 34 H 3.984488 3.304807 3.917192 10.987719 2.197616 35 H 2.806592 5.333235 7.109627 9.343492 2.828949 36 H 4.067803 5.511706 6.830686 11.088600 2.770944 37 H 3.275209 6.411636 7.883535 10.193952 3.500334 38 H 3.767301 1.994492 4.084703 9.645660 1.934833 39 H 5.244923 3.546441 4.833605 11.460805 2.712247 40 H 7.577529 5.918595 5.380267 15.024181 4.726070 41 H 7.553717 5.223281 5.576261 13.927969 4.711129 42 H 6.370310 3.227705 2.152409 12.887465 3.924277 43 H 3.356420 7.349203 8.728590 7.731822 5.807142 44 H 7.161172 2.101088 2.150113 11.994377 4.924054 45 H 4.090998 8.427712 10.126008 5.633784 7.124794 46 H 2.470218 5.641830 7.812068 5.650901 4.739346 47 H 5.836342 9.796675 11.662128 3.491277 8.897574 48 H 4.855120 7.553131 9.741071 3.492709 7.149250 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843072 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406968 5.888881 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865581 5.831362 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455771 6.032742 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195453 6.528465 24 C 4.940211 5.517369 7.019198 5.351656 3.585573 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159808 6.697120 8.324843 6.588091 4.722603 27 C 5.223603 5.702530 7.005813 5.439290 4.124994 28 C 7.353196 7.809780 9.421981 7.673059 5.972286 29 C 6.584908 6.972285 8.273937 6.707043 5.509739 30 C 7.536858 7.930509 9.400821 7.725775 6.302171 31 C 8.917548 9.253826 10.702386 9.039724 7.719360 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745627 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778765 3.754286 39 H 3.750656 3.881728 2.129997 3.627301 4.936290 40 H 5.162449 5.067567 3.424270 5.647786 6.474507 41 H 5.623022 5.708150 3.422477 5.388868 7.022416 42 H 4.986647 2.864443 3.751617 6.271706 5.565990 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467817 4.457815 4.880296 7.254507 7.021403 45 H 6.338992 6.915967 8.606230 6.862070 4.846495 46 H 4.579266 5.054890 6.143986 4.723219 3.723811 47 H 8.289087 8.736008 10.413642 8.629527 6.866356 48 H 7.051654 7.371496 8.509387 7.060951 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795512 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150152 6.834373 4.228058 4.783238 22 C 6.653984 7.279242 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898633 7.768207 1.475717 9.252278 9.141088 25 C 4.679804 4.176694 7.309266 5.291817 4.839186 26 C 9.122448 9.132792 2.510165 10.487818 10.500070 27 C 8.070586 7.526657 2.483629 9.377310 8.904957 28 C 10.311122 10.121037 3.780564 11.669257 11.501256 29 C 9.388996 8.691894 3.763270 10.677546 10.058604 30 C 10.432044 9.925715 4.269778 11.757015 11.303140 31 C 11.779582 11.144974 5.705075 13.089564 12.511971 32 H 2.752653 3.847537 4.310249 3.981530 4.817572 33 H 4.137885 4.472832 3.614610 5.461303 5.724953 34 H 2.924116 4.162139 4.691568 4.203937 5.160133 35 H 4.569070 3.833385 4.108217 5.591180 4.990705 36 H 3.382816 3.002418 5.356051 4.169237 3.852653 37 H 4.562526 4.628516 4.322239 5.530362 5.582847 38 H 3.997692 2.875659 4.910850 5.046244 4.189729 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408185 4.635777 7.084800 4.055948 5.149448 43 H 7.571039 8.316339 2.212137 8.915891 9.573272 44 H 5.564339 4.715874 8.036225 6.059588 5.269556 45 H 9.261013 9.534276 2.740454 10.626895 10.874321 46 H 7.292854 6.555295 2.672250 8.557470 7.925291 47 H 11.250939 11.156315 4.655166 12.616704 12.534241 48 H 9.713961 8.762347 4.630497 10.948706 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836949 2.538236 9.782028 0.000000 25 C 2.090758 7.714244 5.337650 8.011830 0.000000 26 C 8.962214 3.032468 11.089392 1.400410 9.214449 27 C 7.904864 3.763396 9.719285 1.400180 7.717819 28 C 9.991603 4.412565 12.187475 2.421604 10.032162 29 C 9.051670 4.946522 10.949370 2.421763 8.671785 30 C 10.032955 5.208666 12.125539 2.794253 9.787124 31 C 11.264390 6.620029 13.397120 4.229573 10.866927 32 H 4.832399 4.221651 4.844493 5.693783 5.970315 33 H 3.239831 3.839520 6.111255 4.610138 3.884120 34 H 2.644985 4.512840 5.148843 5.949111 4.135965 35 H 6.342229 4.879198 5.738593 4.915891 6.512686 36 H 6.020580 5.792047 4.340014 6.411933 6.495225 37 H 6.910549 4.657976 5.956820 5.393535 7.551831 38 H 3.706197 5.655063 5.089515 5.584821 3.186870 39 H 4.601343 7.259728 3.369525 7.387657 4.190740 40 H 4.716436 8.514388 2.161245 9.971984 6.020270 41 H 5.589514 9.419017 2.144021 9.810779 5.315661 42 H 1.080335 6.930129 4.875692 8.206715 3.150129 43 H 7.622420 1.079864 9.812705 2.942944 8.518552 44 H 3.134926 8.552255 5.900719 8.602984 1.080376 45 H 9.178644 2.745575 11.343459 2.162023 9.655657 46 H 7.215359 4.024589 8.804390 2.146265 6.909442 47 H 10.891877 5.076195 13.183341 3.404404 10.994674 48 H 9.318902 5.884798 11.090365 3.404816 8.700883 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147608 8.073924 7.526059 8.390385 33 H 5.750893 4.818803 6.824261 6.056722 6.956185 34 H 7.015409 6.353434 8.221964 7.663049 8.508059 35 H 6.210145 4.757919 7.160890 5.938355 7.045190 36 H 7.669192 6.419478 8.737467 7.657843 8.733871 37 H 6.493498 5.652910 7.607481 6.899556 7.785956 38 H 6.944177 5.172117 7.784647 6.247525 7.483240 39 H 8.780654 6.968222 9.661184 8.040834 9.333630 40 H 11.149559 10.204545 12.379717 11.532016 12.556116 41 H 11.192496 9.447379 12.120998 10.522469 11.817601 42 H 9.263699 8.440835 10.375443 9.645412 10.549630 43 H 2.930441 4.299417 4.259048 5.300301 5.283873 44 H 9.809221 8.158530 10.519593 8.993274 10.147701 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270218 3.313880 0.000000 34 H 9.872164 2.594748 1.778499 0.000000 35 H 8.294524 3.058488 4.278975 4.728825 0.000000 36 H 10.021378 2.493457 4.742652 4.532190 1.775994 37 H 9.104882 2.475120 4.897099 4.856678 1.774472 38 H 8.649781 4.034890 2.569637 3.478565 3.478437 39 H 10.483965 4.302103 4.508540 4.618770 3.515521 40 H 13.915354 4.512835 6.141362 4.679014 6.467920 41 H 12.962922 5.792889 6.572439 6.160342 5.545472 42 H 11.829406 4.755468 3.633465 2.541231 6.740820 43 H 6.623979 5.157245 4.670320 5.287187 5.937307 44 H 11.132211 6.907459 4.774197 5.187606 7.119975 45 H 4.583850 6.829566 6.007264 7.069169 6.643117 46 H 4.598123 5.586615 4.273186 5.818297 3.954960 47 H 2.675286 8.948475 7.739538 9.080437 8.161417 48 H 2.675750 8.057724 6.507005 8.166123 6.183175 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143453 4.684450 2.397745 0.000000 40 H 4.979150 6.186089 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737420 2.494678 4.297680 42 H 6.246851 7.042605 4.523127 5.258048 4.312499 43 H 6.830868 5.624813 6.643509 8.317695 9.353750 44 H 7.182728 8.308135 3.710952 4.566093 6.818807 45 H 7.950134 6.656936 7.497083 9.292695 11.200919 46 H 5.626307 5.096661 4.213171 5.940951 9.436971 47 H 9.706078 8.494145 8.831154 10.722206 13.289955 48 H 7.927339 7.346553 6.302324 8.005917 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046255 0.000000 43 H 10.462229 7.600858 0.000000 44 H 5.546838 4.165933 9.359533 0.000000 45 H 11.636226 9.358120 2.296358 10.332092 0.000000 46 H 8.423866 7.820517 4.765320 7.320277 4.294493 47 H 13.174208 11.229155 4.716384 11.492243 2.455402 48 H 10.457914 10.006337 6.316240 8.899123 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691345428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270064842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000475 -0.000003152 -0.000002071 2 9 0.000000327 -0.000002076 -0.000000384 3 9 -0.000000286 0.000001773 0.000000311 4 8 -0.000000230 0.000001501 0.000000549 5 7 0.000000223 -0.000000865 0.000002895 6 7 0.000000063 -0.000000357 -0.000001454 7 7 -0.000000031 0.000000501 0.000003754 8 7 0.000000194 -0.000000677 0.000005046 9 7 -0.000000301 0.000001817 -0.000000358 10 6 -0.000000049 0.000000170 0.000000133 11 6 0.000000020 -0.000000349 -0.000001615 12 6 0.000000203 -0.000001196 0.000001356 13 6 -0.000000098 0.000000583 0.000000155 14 6 -0.000000210 0.000001051 -0.000002801 15 6 0.000000139 -0.000001119 -0.000001672 16 6 0.000000087 -0.000000529 -0.000000133 17 6 -0.000000317 0.000002135 0.000000508 18 6 0.000000181 -0.000001375 -0.000001598 19 6 0.000000052 -0.000000181 -0.000000014 20 6 -0.000000398 0.000002574 0.000000520 21 6 0.000000300 -0.000001519 0.000003747 22 6 0.000000448 -0.000002920 -0.000001920 23 6 -0.000000229 0.000001392 0.000000240 24 6 0.000000080 -0.000000694 -0.000001341 25 6 -0.000000031 0.000000530 0.000005041 26 6 0.000000225 -0.000001588 -0.000001754 27 6 -0.000000142 0.000000834 -0.000000662 28 6 0.000000143 -0.000000942 -0.000001492 29 6 -0.000000264 0.000001503 -0.000000433 30 6 -0.000000127 0.000000591 -0.000000803 31 6 -0.000000192 0.000001263 -0.000000579 32 1 0.000000173 -0.000001263 -0.000001994 33 1 0.000000238 -0.000001349 0.000001460 34 1 0.000000395 -0.000002324 0.000000950 35 1 -0.000000353 0.000001968 -0.000002471 36 1 -0.000000291 0.000001577 -0.000002786 37 1 -0.000000165 0.000000638 -0.000004027 38 1 -0.000000237 0.000001614 0.000001712 39 1 -0.000000483 0.000003050 0.000000667 40 1 0.000000165 -0.000001096 -0.000000254 41 1 -0.000000598 0.000003786 0.000000760 42 1 0.000000469 -0.000002622 0.000003345 43 1 0.000000594 -0.000003938 -0.000002052 44 1 -0.000000134 0.000001460 0.000005911 45 1 0.000000409 -0.000002767 -0.000002294 46 1 -0.000000245 0.000001521 -0.000000361 47 1 0.000000231 -0.000001626 -0.000001827 48 1 -0.000000426 0.000002690 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 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 110 153 DE= 2.55D-11 DEPred=-3.80D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00302 0.00362 0.00452 0.00471 0.00618 Eigenvalues --- 0.00695 0.01018 0.01195 0.01497 0.01593 Eigenvalues --- 0.01832 0.01964 0.01999 0.02084 0.02104 Eigenvalues --- 0.02151 0.02168 0.02196 0.02204 0.02209 Eigenvalues --- 0.02213 0.02230 0.02251 0.02256 0.02279 Eigenvalues --- 0.02281 0.02291 0.02293 0.02367 0.02496 Eigenvalues --- 0.02560 0.02751 0.03249 0.04155 0.04246 Eigenvalues --- 0.04980 0.05193 0.05465 0.05615 0.05643 Eigenvalues --- 0.05730 0.06023 0.06674 0.06912 0.07098 Eigenvalues --- 0.07803 0.08523 0.08768 0.09345 0.12246 Eigenvalues --- 0.14613 0.14950 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16034 0.16130 0.16177 0.16430 0.16964 Eigenvalues --- 0.17806 0.19344 0.21963 0.22124 0.22691 Eigenvalues --- 0.22843 0.23122 0.23281 0.24020 0.24267 Eigenvalues --- 0.24626 0.24870 0.24954 0.25075 0.25222 Eigenvalues --- 0.25847 0.25953 0.26624 0.26735 0.27628 Eigenvalues --- 0.28851 0.29580 0.30024 0.31493 0.32269 Eigenvalues --- 0.32771 0.33807 0.33984 0.34522 0.34537 Eigenvalues --- 0.34603 0.34700 0.34769 0.35147 0.35475 Eigenvalues --- 0.35493 0.35530 0.35628 0.35679 0.35727 Eigenvalues --- 0.35792 0.35977 0.36097 0.36408 0.36486 Eigenvalues --- 0.37698 0.40782 0.42073 0.42636 0.43003 Eigenvalues --- 0.43569 0.44362 0.45862 0.46036 0.46713 Eigenvalues --- 0.47042 0.47581 0.47675 0.47893 0.48154 Eigenvalues --- 0.49273 0.49417 0.50167 0.52162 0.52588 Eigenvalues --- 0.53185 0.54108 0.55345 0.57811 0.62216 Eigenvalues --- 0.65033 0.66358 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.08872785D-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= 3.02183639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 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0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 -0.00000 -0.00000 -2.84103 D6 -0.75541 0.00000 0.00000 -0.00000 -0.00000 -0.75541 D7 1.35833 0.00000 0.00000 -0.00000 -0.00000 1.35833 D8 3.03714 0.00000 0.00000 0.00000 0.00000 3.03714 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00000 -0.00000 -1.02875 D11 1.05701 -0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97176 -0.00000 0.00000 -0.00000 -0.00000 1.97175 D14 -2.22567 -0.00000 0.00000 -0.00000 -0.00000 -2.22567 D15 -0.16198 -0.00000 0.00000 -0.00000 -0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00000 -0.00000 -3.02863 D19 0.11914 -0.00000 0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D23 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12645 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98441 0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 -0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22809 0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93424 -0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 -0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 0.00000 0.00000 0.00000 0.00000 -3.06856 D49 0.06725 0.00000 0.00000 0.00000 0.00000 0.06725 D50 1.15202 0.00000 0.00000 0.00000 0.00000 1.15203 D51 -1.99535 0.00000 0.00000 0.00000 0.00000 -1.99535 D52 -0.96663 0.00000 0.00000 0.00000 0.00000 -0.96662 D53 2.16918 0.00000 0.00000 0.00000 0.00000 2.16919 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 0.00000 0.00000 3.10935 D59 1.02125 -0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93036 0.00000 0.00000 0.00000 0.00000 1.93036 D64 -1.22093 0.00000 0.00000 0.00001 0.00001 -1.22092 D65 -2.17151 0.00000 0.00000 0.00000 0.00000 -2.17151 D66 0.96039 0.00000 0.00000 0.00001 0.00001 0.96039 D67 -0.10448 0.00000 0.00000 0.00000 0.00000 -0.10447 D68 3.02742 0.00000 0.00000 0.00001 0.00001 3.02743 D69 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92712 0.00000 0.00000 0.00002 0.00002 -2.92711 D90 0.21614 0.00000 0.00000 0.00002 0.00002 0.21615 D91 0.22933 0.00000 0.00000 0.00002 0.00002 0.22935 D92 -2.91060 0.00000 0.00000 0.00002 0.00002 -2.91058 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.999175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705536 2.595688 2 9 0 -3.549867 -0.990129 1.769168 3 9 0 -6.992505 -0.954772 -1.395900 4 8 0 -0.814893 0.233597 -1.268207 5 7 0 -2.115213 2.018405 0.699899 6 7 0 1.554679 -1.054367 0.250363 7 7 0 -1.846367 2.725113 -0.422551 8 7 0 -3.654796 3.571702 0.625258 9 7 0 8.629473 0.996623 -1.668683 10 6 0 -1.513364 -0.223582 -0.136421 11 6 0 -0.879283 -1.582880 0.286748 12 6 0 -1.363350 0.816521 1.001554 13 6 0 -2.998599 -0.432832 -0.467604 14 6 0 -0.818256 -2.562416 -0.889775 15 6 0 0.488377 -1.411243 0.896979 16 6 0 -3.943184 -0.800830 0.488944 17 6 0 -3.470800 -0.251722 -1.767523 18 6 0 2.657450 -0.985972 1.075779 19 6 0 -5.286571 -0.982317 0.210837 20 6 0 -4.810216 -0.423495 -2.099746 21 6 0 -3.199267 2.529234 1.301084 22 6 0 2.415493 -1.303191 2.383780 23 6 0 -5.696057 -0.785856 -1.098646 24 6 0 3.952190 -0.574305 0.499655 25 6 0 -2.796594 3.644124 -0.421165 26 6 0 5.150542 -0.725502 1.208342 27 6 0 3.987686 -0.017261 -0.784458 28 6 0 6.355409 -0.321146 0.656532 29 6 0 5.187287 0.388586 -1.347589 30 6 0 6.376824 0.239183 -0.626060 31 6 0 7.622629 0.657843 -1.202981 32 1 0 -1.531814 -1.999889 1.058743 33 1 0 -0.308646 1.079685 1.102038 34 1 0 -1.729315 0.428585 1.951055 35 1 0 -0.158121 -2.178140 -1.668077 36 1 0 -1.813817 -2.714003 -1.313565 37 1 0 -0.436529 -3.528286 -0.550783 38 1 0 -1.009716 1.181068 -1.368036 39 1 0 -2.757247 0.025035 -2.533758 40 1 0 -5.983817 -1.264672 0.989155 41 1 0 -5.164369 -0.280488 -3.113276 42 1 0 -3.607927 2.119686 2.213439 43 1 0 3.100203 -1.310086 3.218783 44 1 0 -2.865115 4.390460 -1.199304 45 1 0 5.151557 -1.173599 2.195740 46 1 0 3.060953 0.095207 -1.334440 47 1 0 7.278855 -0.442929 1.210994 48 1 0 5.206601 0.821603 -2.341237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601453 4.266525 6.292171 0.000000 5 N 5.072907 3.500406 6.084417 2.958008 0.000000 6 N 2.560173 5.326095 8.704852 3.095122 4.807506 7 N 5.961443 4.637733 6.400914 2.826079 1.353369 8 N 7.157593 4.704236 5.976149 4.774222 2.188291 9 N 9.348760 12.810243 15.745747 9.483598 11.050000 10 C 3.851411 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371602 2.391991 3.829814 12 C 3.662638 2.938379 6.369666 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123562 6.400158 2.821509 5.019270 15 C 1.745436 4.152767 7.837682 3.015301 4.310453 16 C 5.233187 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245926 9.961515 4.363345 5.652068 19 C 6.540928 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108290 2.353728 4.133501 4.589545 21 C 5.940794 3.567624 5.813836 4.190041 1.340725 22 C 1.715843 6.005104 10.144841 5.112153 5.864789 23 C 7.495836 3.587786 1.340772 4.989369 4.890918 24 C 3.982048 7.620068 11.114145 5.148118 6.601183 25 C 7.097660 5.180857 6.301240 4.034391 2.089026 26 C 4.706723 8.722481 12.421281 6.529899 7.783235 27 C 4.968615 8.017617 11.037091 4.833395 6.602471 28 C 6.080644 9.989995 13.519643 7.444836 8.787879 29 C 6.287031 9.378321 12.253745 6.004706 7.757257 30 C 6.760105 10.285306 13.444594 7.220330 8.777157 31 C 8.191297 11.677935 14.705097 8.448433 10.014872 32 H 2.775943 2.365768 6.077556 3.304109 4.076249 33 H 3.336555 3.903166 7.419749 2.567141 2.075234 34 H 3.342412 2.315220 6.388815 3.352288 2.059571 35 H 4.387235 4.972923 6.948345 2.531348 5.200818 36 H 4.788420 3.935588 5.469961 3.112596 5.151753 37 H 3.828417 4.638673 7.093519 3.848327 5.928572 38 H 5.213352 4.583504 6.352665 0.972432 2.489902 39 H 6.456329 4.491545 4.493567 2.327629 3.852566 40 H 6.947512 2.570584 2.608060 5.835946 5.082160 41 H 8.350634 5.191191 2.597330 4.752526 5.396532 42 H 5.819451 3.141926 5.825375 4.845640 2.128205 43 H 2.452851 6.813751 11.103346 6.151749 6.680134 44 H 8.044369 6.183158 6.756145 4.635479 3.129852 45 H 4.440706 8.713806 12.665939 7.041141 8.076657 46 H 4.896769 7.383311 10.108326 3.878882 5.884720 47 H 6.781883 10.856897 14.516528 8.491931 9.724603 48 H 7.107953 9.841420 12.363954 6.144554 8.018093 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977083 2.255001 0.000000 9 N 7.611965 10.690358 12.759171 0.000000 10 C 3.201983 2.981201 4.423806 10.330240 0.000000 11 C 2.490947 4.471819 5.864110 10.044599 1.558469 12 C 3.546745 2.429837 3.603241 10.345004 1.548969 13 C 4.651250 3.361887 4.202527 11.777011 1.536031 14 C 3.033965 5.406780 6.925943 10.125859 2.553598 15 C 1.297101 4.929668 6.486097 8.868927 2.546650 16 C 5.508874 4.202349 4.384152 12.882464 2.574553 17 C 5.474627 3.648189 4.514181 12.164898 2.548105 18 C 1.379164 6.025073 7.798705 6.864970 4.409802 19 C 6.841744 5.097178 4.855257 14.181152 3.864371 20 C 6.814169 4.638008 4.972146 13.521383 3.842374 21 C 6.045347 2.199915 1.323249 12.291766 3.533651 22 C 2.313953 6.501244 7.981565 7.766926 4.790917 23 C 7.380047 5.253963 5.111449 14.447248 4.328620 24 C 2.457776 6.734975 8.664374 5.389478 5.513608 25 C 6.438971 1.321936 1.355270 11.794938 4.084961 26 C 3.735788 7.970150 9.815291 4.831764 6.816741 27 C 2.840065 6.456606 8.560110 4.832805 5.542930 28 C 4.873356 8.815511 10.740551 3.509202 7.909228 29 C 4.222726 7.469093 9.602436 3.510193 6.836695 30 C 5.068971 8.593144 10.644476 2.595228 7.918899 31 C 6.470232 9.723403 11.790392 1.159907 9.240175 32 H 3.327751 4.961736 5.978092 10.939364 2.141034 33 H 2.958295 2.719631 4.199308 9.358085 2.164170 34 H 3.984484 3.304807 3.917193 10.987704 2.197616 35 H 2.806592 5.333236 7.109627 9.343497 2.828949 36 H 4.067804 5.511710 6.830690 11.088605 2.770945 37 H 3.275212 6.411637 7.883536 10.193963 3.500335 38 H 3.767295 1.994493 4.084703 9.645640 1.934833 39 H 5.244916 3.546452 4.833614 11.460791 2.712246 40 H 7.577530 5.918597 5.380267 15.024173 4.726070 41 H 7.553712 5.223292 5.576273 13.927955 4.711129 42 H 6.370305 3.227705 2.152409 12.887440 3.924276 43 H 3.356420 7.349197 8.728587 7.731821 5.807142 44 H 7.161163 2.101088 2.150113 11.994332 4.924056 45 H 4.090995 8.427713 10.126014 5.633785 7.124794 46 H 2.470220 5.641785 7.812024 5.650901 4.739331 47 H 5.836340 9.796665 11.662121 3.491277 8.897571 48 H 4.855121 7.553084 9.741021 3.492708 7.149235 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168592 3.087740 1.393788 3.843075 4.491974 17 C 3.564824 3.640093 1.394835 3.625705 4.911124 18 C 3.672512 4.406962 5.888878 4.292913 2.217589 19 C 4.448667 4.387792 2.448884 4.865584 5.831364 20 C 4.742548 4.799644 2.438428 4.687725 6.166936 21 C 4.829151 2.528576 3.455772 6.032742 5.411967 22 C 3.915522 4.547898 6.180639 4.770633 2.436396 23 C 5.075025 5.074525 2.792690 5.195453 6.528465 24 C 4.940210 5.517360 7.019193 5.351659 3.585572 25 C 5.612379 3.474718 4.082222 6.531046 6.171327 26 C 6.159807 6.697118 8.324840 6.588087 4.722602 27 C 5.223603 5.702509 7.005803 5.439299 4.124994 28 C 7.353195 7.809774 9.421976 7.673058 5.972285 29 C 6.584907 6.972263 8.273925 6.707053 5.509739 30 C 7.536857 7.930494 9.400812 7.725779 6.302170 31 C 8.917547 9.253809 10.702376 9.039729 7.719359 32 H 1.093467 2.822023 2.633793 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182334 2.623360 34 H 2.745627 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188973 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423409 2.714979 3.778765 3.754285 39 H 3.750653 3.881731 2.129997 3.627295 4.936287 40 H 5.162451 5.067567 3.424270 5.647790 6.474510 41 H 5.623020 5.708152 3.422477 5.388864 7.022413 42 H 4.986646 2.864443 3.751615 6.271705 5.565990 43 H 4.950511 5.418659 7.180140 5.814026 3.496090 44 H 6.467818 4.457815 4.880301 7.254510 7.021401 45 H 6.338990 6.915972 8.606230 6.862061 4.846494 46 H 4.579267 5.054861 6.143973 4.723235 3.723811 47 H 8.289085 8.736005 10.413639 8.629523 6.866355 48 H 7.051654 7.371468 8.509373 7.060965 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795508 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507466 4.150157 6.834367 4.228058 4.783243 22 C 6.653986 7.279240 1.367493 8.009147 8.549078 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898630 7.768200 1.475717 9.252275 9.141082 25 C 4.679806 4.176704 7.309256 5.291821 4.839198 26 C 9.122448 9.132786 2.510165 10.487817 10.500065 27 C 8.070578 7.526646 2.483628 9.377302 8.904947 28 C 10.311120 10.121030 3.780564 11.669255 11.501249 29 C 9.388986 8.691882 3.763269 10.677536 10.058593 30 C 10.432038 9.925705 4.269777 11.757008 11.303130 31 C 11.779574 11.144963 5.705075 13.089556 12.511959 32 H 2.752656 3.847536 4.310250 3.981533 4.817571 33 H 4.137884 4.472834 3.614602 5.461303 5.724955 34 H 2.924115 4.162140 4.691565 4.203936 5.160134 35 H 4.569072 3.833382 4.108217 5.591181 4.990702 36 H 3.382820 3.002415 5.356051 4.169240 3.852651 37 H 4.562530 4.628513 4.322241 5.530365 5.582845 38 H 3.997691 2.875659 4.910845 5.046243 4.189729 39 H 3.350407 1.082991 6.585578 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900940 3.399592 1.083106 42 H 3.408181 4.635778 7.084796 4.055945 5.149450 43 H 7.571041 8.316337 2.212137 8.915894 9.573272 44 H 5.564342 4.715886 8.036214 6.059593 5.269570 45 H 9.261016 9.534273 2.740454 10.626898 10.874318 46 H 7.292842 6.555282 2.672249 8.557459 7.925279 47 H 11.250938 11.156308 4.655166 12.616703 12.534234 48 H 9.713948 8.762333 4.630496 10.948693 10.096793 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794006 8.842633 0.000000 24 C 7.836937 2.538235 9.782024 0.000000 25 C 2.090758 7.714239 5.337658 8.011812 0.000000 26 C 8.962211 3.032470 11.089389 1.400410 9.214440 27 C 7.904835 3.763394 9.719276 1.400180 7.717783 28 C 9.991594 4.412566 12.187471 2.421603 10.032146 29 C 9.051637 4.946520 10.949359 2.421763 8.671744 30 C 10.032932 5.208665 12.125530 2.794252 9.787093 31 C 11.264364 6.620028 13.397110 4.229573 10.866891 32 H 4.832400 4.221652 4.844494 5.693783 5.970317 33 H 3.239831 3.839516 6.111256 4.610127 3.884120 34 H 2.644985 4.512840 5.148844 5.949105 4.135965 35 H 6.342228 4.879197 5.738592 4.915893 6.512687 36 H 6.020581 5.792047 4.340015 6.411935 6.495230 37 H 6.910549 4.657975 5.956821 5.393540 7.551833 38 H 3.706196 5.655061 5.089514 5.584811 3.186870 39 H 4.601349 7.259725 3.369525 7.387648 4.190752 40 H 4.716434 8.514391 2.161245 9.971983 6.020272 41 H 5.589521 9.419015 2.144021 9.810771 5.315675 42 H 1.080335 6.930129 4.875692 8.206705 3.150129 43 H 7.622419 1.079864 9.812706 2.942943 8.518547 44 H 3.134926 8.552249 5.900730 8.602964 1.080376 45 H 9.178652 2.745578 11.343459 2.162023 9.655660 46 H 7.215319 4.024586 8.804380 2.146265 6.909395 47 H 10.891874 5.076197 13.183338 3.404404 10.994664 48 H 9.318859 5.884796 11.090353 3.404816 8.700830 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750890 4.818778 6.824253 6.056696 6.956168 34 H 7.015410 6.353417 8.221961 7.663030 8.508048 35 H 6.210141 4.757930 7.160888 5.938366 7.045194 36 H 7.669188 6.419487 8.737465 7.657851 8.733875 37 H 6.493495 5.652926 7.607482 6.899572 7.785966 38 H 6.944171 5.172096 7.784638 6.247503 7.483224 39 H 8.780647 6.968211 9.661175 8.040820 9.333618 40 H 11.149560 10.204538 12.379716 11.532008 12.556111 41 H 11.192489 9.447369 12.120989 10.522457 11.817589 42 H 9.263698 8.440810 10.375437 9.645383 10.549611 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809210 8.158491 10.519573 8.993229 10.147667 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270199 3.313878 0.000000 34 H 9.872151 2.594748 1.778499 0.000000 35 H 8.294528 3.058488 4.278974 4.728825 0.000000 36 H 10.021382 2.493457 4.742652 4.532190 1.775994 37 H 9.104893 2.475120 4.897098 4.856678 1.774472 38 H 8.649763 4.034890 2.569639 3.478566 3.478437 39 H 10.483952 4.302101 4.508542 4.618772 3.515515 40 H 13.915348 4.512839 6.141361 4.679013 6.467923 41 H 12.962909 5.792887 6.572442 6.160344 5.545467 42 H 11.829383 4.755467 3.633466 2.541230 6.740819 43 H 6.623978 5.157246 4.670317 5.287188 5.937306 44 H 11.132171 6.907462 4.774196 5.187606 7.119977 45 H 4.583851 6.829566 6.007270 7.069177 6.643107 46 H 4.598122 5.586615 4.273151 5.818272 3.954980 47 H 2.675286 8.948475 7.739535 9.080438 8.161411 48 H 2.675750 8.057725 6.506974 8.166099 6.183192 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143448 4.684444 2.397746 0.000000 40 H 4.979154 6.186094 6.023261 4.948233 0.000000 41 H 4.515214 6.282280 4.737420 2.494678 4.297680 42 H 6.246851 7.042605 4.523126 5.258051 4.312495 43 H 6.830868 5.624812 6.643508 8.317692 9.353754 44 H 7.182734 8.308137 3.710953 4.566107 6.818810 45 H 7.950126 6.656924 7.497083 9.292689 11.200924 46 H 5.626321 5.096685 4.213143 5.940938 9.436961 47 H 9.706074 8.494141 8.831148 10.722197 13.289957 48 H 7.927351 7.346576 6.302296 8.005902 11.860418 41 42 43 44 45 41 H 0.000000 42 H 6.046259 0.000000 43 H 10.462227 7.600859 0.000000 44 H 5.546855 4.165933 9.359526 0.000000 45 H 11.636221 9.358131 2.296366 10.332092 0.000000 46 H 8.423855 7.820481 4.765315 7.320228 4.294493 47 H 13.174199 11.229155 4.716388 11.492229 2.455403 48 H 10.457900 10.006298 6.316236 8.899065 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833526 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695519578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274238953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3216 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2761 1522. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000484 -0.000003136 -0.000002152 2 9 0.000000343 -0.000002083 -0.000000481 3 9 -0.000000284 0.000001774 0.000000309 4 8 -0.000000278 0.000001539 0.000000482 5 7 -0.000000039 -0.000000679 0.000003092 6 7 -0.000000065 -0.000000369 -0.000001449 7 7 0.000000104 0.000000573 0.000003528 8 7 0.000000221 -0.000000872 0.000005210 9 7 -0.000000302 0.000001750 -0.000000338 10 6 0.000000052 0.000000134 0.000000204 11 6 0.000000097 -0.000000362 -0.000001649 12 6 0.000000224 -0.000001251 0.000001315 13 6 -0.000000009 0.000000601 0.000000215 14 6 -0.000000209 0.000001048 -0.000002794 15 6 0.000000165 -0.000001123 -0.000001617 16 6 0.000000035 -0.000000613 0.000000142 17 6 -0.000000419 0.000002190 0.000000311 18 6 0.000000234 -0.000001327 -0.000001559 19 6 -0.000000050 -0.000000187 -0.000000191 20 6 -0.000000492 0.000002562 0.000000553 21 6 0.000000249 -0.000001564 0.000003821 22 6 0.000000436 -0.000002938 -0.000001861 23 6 -0.000000114 0.000001383 0.000000313 24 6 0.000000201 -0.000000738 -0.000001288 25 6 0.000000053 0.000000492 0.000004928 26 6 0.000000172 -0.000001525 -0.000001766 27 6 -0.000000147 0.000000820 -0.000000679 28 6 0.000000034 -0.000000941 -0.000001473 29 6 -0.000000153 0.000001462 -0.000000429 30 6 -0.000000091 0.000000616 -0.000000902 31 6 -0.000000219 0.000001314 -0.000000583 32 1 0.000000143 -0.000001287 -0.000001968 33 1 0.000000243 -0.000001321 0.000001433 34 1 0.000000385 -0.000002327 0.000000955 35 1 -0.000000369 0.000001968 -0.000002444 36 1 -0.000000330 0.000001571 -0.000002806 37 1 -0.000000170 0.000000645 -0.000004032 38 1 -0.000000201 0.000001669 0.000001723 39 1 -0.000000454 0.000003090 0.000000664 40 1 0.000000210 -0.000001114 -0.000000266 41 1 -0.000000581 0.000003808 0.000000789 42 1 0.000000490 -0.000002579 0.000003279 43 1 0.000000602 -0.000003953 -0.000002060 44 1 -0.000000150 0.000001465 0.000005887 45 1 0.000000397 -0.000002697 -0.000002272 46 1 -0.000000270 0.000001479 -0.000000393 47 1 0.000000246 -0.000001583 -0.000001793 48 1 -0.000000424 0.000002616 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000063 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 110 154 DE= -1.77D-11 DEPred=-4.00D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00323 0.00406 0.00459 0.00580 Eigenvalues --- 0.00665 0.01017 0.01194 0.01493 0.01583 Eigenvalues --- 0.01830 0.01963 0.02001 0.02082 0.02104 Eigenvalues --- 0.02151 0.02168 0.02196 0.02203 0.02209 Eigenvalues --- 0.02213 0.02229 0.02250 0.02256 0.02277 Eigenvalues --- 0.02280 0.02284 0.02293 0.02366 0.02496 Eigenvalues --- 0.02559 0.02747 0.03258 0.04123 0.04273 Eigenvalues --- 0.04980 0.05201 0.05472 0.05615 0.05649 Eigenvalues --- 0.05742 0.06020 0.06675 0.06887 0.07097 Eigenvalues --- 0.07799 0.08564 0.08766 0.09346 0.12257 Eigenvalues --- 0.14616 0.14977 0.15385 0.15840 0.15990 Eigenvalues --- 0.16001 0.16004 0.16006 0.16015 0.16017 Eigenvalues --- 0.16034 0.16132 0.16177 0.16430 0.16965 Eigenvalues --- 0.17803 0.19349 0.21963 0.22125 0.22712 Eigenvalues --- 0.22853 0.23116 0.23289 0.24021 0.24263 Eigenvalues --- 0.24625 0.24866 0.24957 0.25077 0.25236 Eigenvalues --- 0.25892 0.25952 0.26627 0.26733 0.27628 Eigenvalues --- 0.28850 0.29579 0.30024 0.31498 0.32269 Eigenvalues --- 0.32789 0.33807 0.33997 0.34523 0.34537 Eigenvalues --- 0.34606 0.34700 0.34771 0.35149 0.35475 Eigenvalues --- 0.35493 0.35531 0.35629 0.35679 0.35729 Eigenvalues --- 0.35792 0.35972 0.36097 0.36409 0.36486 Eigenvalues --- 0.37840 0.40793 0.42089 0.42637 0.43004 Eigenvalues --- 0.43576 0.44383 0.45902 0.46037 0.46714 Eigenvalues --- 0.47039 0.47599 0.47708 0.47914 0.48182 Eigenvalues --- 0.49339 0.49432 0.50211 0.52209 0.52586 Eigenvalues --- 0.53329 0.54503 0.55396 0.58372 0.62366 Eigenvalues --- 0.65305 0.66845 1.29248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.23033484D-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= 2.83618908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79103 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 0.00001 0.00001 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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-0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 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0.00000 0.00000 0.00001 0.00001 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-6.877821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705476 2.595676 2 9 0 -3.549844 -0.990212 1.769148 3 9 0 -6.992503 -0.954806 -1.395896 4 8 0 -0.814909 0.233664 -1.268200 5 7 0 -2.115274 2.018412 0.699930 6 7 0 1.554699 -1.054329 0.250353 7 7 0 -1.846447 2.725137 -0.422515 8 7 0 -3.654908 3.571657 0.625295 9 7 0 8.629557 0.996451 -1.668699 10 6 0 -1.513371 -0.223547 -0.136422 11 6 0 -0.879265 -1.582841 0.286726 12 6 0 -1.363380 0.816543 1.001569 13 6 0 -2.998603 -0.432819 -0.467606 14 6 0 -0.818225 -2.562356 -0.889812 15 6 0 0.488391 -1.411195 0.896963 16 6 0 -3.943173 -0.800875 0.488934 17 6 0 -3.470816 -0.251666 -1.767515 18 6 0 2.657466 -0.985934 1.075774 19 6 0 -5.286559 -0.982380 0.210828 20 6 0 -4.810231 -0.423453 -2.099735 21 6 0 -3.199347 2.529200 1.301116 22 6 0 2.415497 -1.303140 2.383777 23 6 0 -5.696057 -0.785875 -1.098644 24 6 0 3.952217 -0.574299 0.499652 25 6 0 -2.796705 3.644116 -0.421125 26 6 0 5.150552 -0.725425 1.208385 27 6 0 3.987746 -0.017366 -0.784508 28 6 0 6.355431 -0.321111 0.656572 29 6 0 5.187361 0.388438 -1.347642 30 6 0 6.376879 0.239104 -0.626069 31 6 0 7.622700 0.657715 -1.202994 32 1 0 -1.531790 -1.999873 1.058715 33 1 0 -0.308683 1.079732 1.102056 34 1 0 -1.729335 0.428586 1.951065 35 1 0 -0.158096 -2.178060 -1.668107 36 1 0 -1.813785 -2.713949 -1.313604 37 1 0 -0.436486 -3.528227 -0.550836 38 1 0 -1.009740 1.181136 -1.368008 39 1 0 -2.757274 0.025138 -2.533743 40 1 0 -5.983792 -1.264782 0.989139 41 1 0 -5.164394 -0.280411 -3.113257 42 1 0 -3.607997 2.119633 2.213466 43 1 0 3.100202 -1.310040 3.218785 44 1 0 -2.865250 4.390455 -1.199259 45 1 0 5.151543 -1.173430 2.195825 46 1 0 3.061028 0.095049 -1.334526 47 1 0 7.278862 -0.442839 1.211072 48 1 0 5.206700 0.821367 -2.341328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447266 0.000000 3 F 8.752889 4.676608 0.000000 4 O 4.601447 4.266523 6.292173 0.000000 5 N 5.072887 3.500434 6.084396 2.958008 0.000000 6 N 2.560172 5.326087 8.704867 3.095153 4.807553 7 N 5.961428 4.637755 6.400886 2.826074 1.353370 8 N 7.157571 4.704263 5.976088 4.774213 2.188290 9 N 9.348764 12.810286 15.745811 9.483679 11.050167 10 C 3.851397 2.892437 5.669383 1.406347 2.467418 11 C 2.834921 3.111394 6.371603 2.391992 3.829814 12 C 3.662618 2.938395 6.369658 2.406744 1.449421 13 C 5.013782 2.370152 4.133453 2.419436 2.855161 14 C 3.921332 4.123523 6.400160 2.821510 5.019268 15 C 1.745436 4.152743 7.837683 3.015309 4.310465 16 C 5.233160 1.352592 3.588132 3.734143 3.366617 17 C 6.249745 3.613818 3.610372 2.745670 3.616494 18 C 2.534641 6.245917 9.961527 4.363373 5.652115 19 C 6.540903 2.333367 2.343623 4.864354 4.393293 20 C 7.397915 4.108290 2.353728 4.133503 4.589512 21 C 5.940771 3.567655 5.813794 4.190037 1.340725 22 C 1.715843 6.005080 10.144838 5.112165 5.864805 23 C 7.495820 3.587786 1.340772 4.989370 4.890899 24 C 3.982048 7.620074 11.114171 5.148165 6.601266 25 C 7.097643 5.180880 6.301189 4.034382 2.089025 26 C 4.706717 8.722468 12.421299 6.529935 7.783276 27 C 4.968623 8.017658 11.037140 4.833474 6.602636 28 C 6.080640 9.989995 13.519673 7.444884 8.787952 29 C 6.287039 9.378369 12.253805 6.004791 7.757438 30 C 6.760108 10.285335 13.444643 7.220400 8.777293 31 C 8.191301 11.677972 14.705155 8.448510 10.015027 32 H 2.775938 2.365728 6.077555 3.304109 4.076248 33 H 3.336543 3.903179 7.419741 2.567140 2.075234 34 H 3.342385 2.315239 6.388807 3.352288 2.059572 35 H 4.387247 4.972892 6.948350 2.531352 5.200820 36 H 4.788428 3.935547 5.469961 3.112593 5.151743 37 H 3.828439 4.638625 7.093517 3.848330 5.928571 38 H 5.213335 4.583517 6.352675 0.972432 2.489900 39 H 6.456335 4.491545 4.493568 2.327631 3.852525 40 H 6.947479 2.570584 2.608060 5.835946 5.082169 41 H 8.350634 5.191191 2.597329 4.752528 5.396491 42 H 5.819426 3.141964 5.825337 4.845639 2.128206 43 H 2.452849 6.813725 11.103340 6.151760 6.680151 44 H 8.044354 6.183178 6.756086 4.635467 3.129851 45 H 4.440695 8.713768 12.665944 7.041160 8.076645 46 H 4.896783 7.383374 10.108386 3.878983 5.884934 47 H 6.781875 10.856885 14.516552 8.491972 9.724650 48 H 7.107963 9.841488 12.364028 6.144654 8.018321 6 7 8 9 10 6 N 0.000000 7 N 5.128832 0.000000 8 N 6.977129 2.255001 0.000000 9 N 7.611969 10.690556 12.759395 0.000000 10 C 3.202006 2.981196 4.423795 10.330307 0.000000 11 C 2.490949 4.471816 5.864100 10.044606 1.558469 12 C 3.546783 2.429836 3.603240 10.345119 1.548969 13 C 4.651268 3.361872 4.202499 11.777076 1.536031 14 C 3.033956 5.406773 6.925925 10.125826 2.553596 15 C 1.297100 4.929680 6.486105 8.868932 2.546654 16 C 5.508879 4.202352 4.384145 12.882519 2.574552 17 C 5.474656 3.648144 4.514115 12.164973 2.548107 18 C 1.379164 6.025127 7.798758 6.864973 4.409822 19 C 6.841750 5.097173 4.855237 14.181208 3.864370 20 C 6.814195 4.637963 4.972069 13.521457 3.842375 21 C 6.045390 2.199916 1.323248 12.291952 3.533644 22 C 2.313953 6.501266 7.981586 7.766930 4.790921 23 C 7.380062 5.253937 5.111393 14.447313 4.328619 24 C 2.457778 6.735071 8.664473 5.389481 5.513644 25 C 6.439021 1.321936 1.355270 11.795170 4.084950 26 C 3.735795 7.970207 9.815346 4.831764 6.816762 27 C 2.840062 6.456793 8.560303 4.832807 5.542997 28 C 4.873362 8.815604 10.740648 3.509203 7.909261 29 C 4.222725 7.469303 9.602660 3.510195 6.836767 30 C 5.068975 8.593305 10.644650 2.595228 7.918955 31 C 6.470236 9.723586 11.790595 1.159907 9.240237 32 H 3.327749 4.961731 5.978079 10.939365 2.141034 33 H 2.958345 2.719631 4.199311 9.358212 2.164171 34 H 3.984512 3.304806 3.917192 10.987802 2.197616 35 H 2.806586 5.333233 7.109616 9.343466 2.828949 36 H 4.067798 5.511694 6.830660 11.088577 2.770940 37 H 3.275193 6.411632 7.883520 10.193893 3.500333 38 H 3.767326 1.994487 4.084698 9.645754 1.934834 39 H 5.244955 3.546391 4.833536 11.460875 2.712249 40 H 7.577528 5.918602 5.380263 15.024222 4.726068 41 H 7.553743 5.223235 5.576177 13.928036 4.711131 42 H 6.370344 3.227706 2.152409 12.887609 3.924273 43 H 3.356420 7.349222 8.728612 7.731828 5.807145 44 H 7.161215 2.101088 2.150113 11.994591 4.924044 45 H 4.091007 8.427716 10.126006 5.633783 7.124797 46 H 2.470211 5.642025 7.812266 5.650903 4.739418 47 H 5.836347 9.796732 11.662189 3.491277 8.897595 48 H 4.855117 7.553349 9.741306 3.492711 7.149322 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526492 2.528504 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898761 3.870194 2.494992 0.000000 16 C 3.168579 3.087744 1.393788 3.843053 4.491964 17 C 3.564838 3.640079 1.394835 3.625726 4.911138 18 C 3.672514 4.406998 5.888894 4.292909 2.217590 19 C 4.448657 4.387792 2.448884 4.865567 5.831356 20 C 4.742559 4.799630 2.438428 4.687743 6.166947 21 C 4.829145 2.528576 3.455753 6.032732 5.411975 22 C 3.915522 4.547908 6.180641 4.770636 2.436396 23 C 5.075026 5.074517 2.792690 5.195453 6.528466 24 C 4.940214 5.517421 7.019224 5.351645 3.585574 25 C 5.612371 3.474716 4.082196 6.531030 6.171337 26 C 6.159814 6.697144 8.324859 6.588099 4.722605 27 C 5.223605 5.702633 7.005861 5.439248 4.124996 28 C 7.353202 7.809823 9.422006 7.673058 5.972288 29 C 6.584911 6.972394 8.273991 6.707001 5.509741 30 C 7.536863 7.930590 9.400864 7.725753 6.302174 31 C 8.917554 9.253916 10.702436 9.039699 7.719363 32 H 1.093468 2.822025 2.633790 2.149958 2.110412 33 H 2.842467 1.091674 3.462270 4.182341 2.623378 34 H 2.745629 1.089026 2.864092 4.224504 3.068263 35 H 2.166967 4.188977 3.543381 1.090504 2.754200 36 H 2.171127 4.245852 2.706115 1.092575 3.447288 37 H 2.163814 4.705966 4.019070 1.092491 2.726416 38 H 3.224087 2.423403 2.714986 3.778767 3.754288 39 H 3.750675 3.881713 2.129998 3.627334 4.936309 40 H 5.162436 5.067571 3.424270 5.647764 6.474495 41 H 5.623036 5.708135 3.422477 5.388893 7.022430 42 H 4.986644 2.864445 3.751602 6.271697 5.565997 43 H 4.950509 5.418668 7.180140 5.814029 3.496089 44 H 6.467808 4.457814 4.880273 7.254491 7.021410 45 H 6.339000 6.915957 8.606233 6.862100 4.846500 46 H 4.579267 5.055026 6.144048 4.723154 3.723812 47 H 8.289093 8.736034 10.413662 8.629536 6.866358 48 H 7.051656 7.371630 8.509454 7.060893 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629258 6.795534 0.000000 19 C 1.383825 2.782931 7.990975 0.000000 20 C 2.755983 1.390652 8.134294 2.424456 0.000000 21 C 3.507466 4.150109 6.834413 4.228046 4.783188 22 C 6.653975 7.279251 1.367494 8.009136 8.549086 23 C 2.365001 2.384211 8.634203 1.386008 1.384998 24 C 7.898648 7.768240 1.475717 9.252293 9.141119 25 C 4.679802 4.176639 7.309313 5.291805 4.839126 26 C 9.122452 9.132820 2.510165 10.487822 10.500097 27 C 8.070627 7.526709 2.483630 9.377349 8.905006 28 C 10.311136 10.121075 3.780564 11.669271 11.501292 29 C 9.389043 8.691954 3.763272 10.677592 10.058661 30 C 10.432078 9.925767 4.269780 11.757049 11.303190 31 C 11.779623 11.145033 5.705078 13.089605 12.512028 32 H 2.752638 3.847547 4.310247 3.981519 4.817580 33 H 4.137888 4.472823 3.614651 5.461304 5.724942 34 H 2.924120 4.162131 4.691591 4.203937 5.160123 35 H 4.569056 3.833405 4.108216 5.591170 4.990722 36 H 3.382793 3.002436 5.356048 4.169218 3.852669 37 H 4.562502 4.628533 4.322228 5.530341 5.582863 38 H 3.997703 2.875660 4.910872 5.046256 4.189733 39 H 3.350408 1.082991 6.585613 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900968 3.399591 1.083106 42 H 3.408184 4.635740 7.084837 4.055936 5.149403 43 H 7.571028 8.316346 2.212138 8.915880 9.573277 44 H 5.564334 4.715815 8.036275 6.059574 5.269489 45 H 9.261001 9.534296 2.740454 10.626885 10.874339 46 H 7.292909 6.555355 2.672253 8.557522 7.925346 47 H 11.250944 11.156349 4.655165 12.616711 12.534273 48 H 9.714022 8.762417 4.630499 10.948766 10.096873 21 22 23 24 25 21 C 0.000000 22 C 6.883710 0.000000 23 C 4.793968 8.842631 0.000000 24 C 7.837023 2.538236 9.782050 0.000000 25 C 2.090758 7.714264 5.337611 8.011917 0.000000 26 C 8.962253 3.032461 11.089407 1.400410 9.214504 27 C 7.905006 3.763404 9.719327 1.400180 7.717984 28 C 9.991671 4.412561 12.187499 2.421604 10.032251 29 C 9.051831 4.946529 10.949420 2.421763 8.671977 30 C 10.033080 5.208669 12.125580 2.794254 9.787276 31 C 11.264534 6.620033 13.397168 4.229575 10.867103 32 H 4.832391 4.221647 4.844492 5.693781 5.970306 33 H 3.239834 3.839537 6.111249 4.610204 3.884122 34 H 2.644986 4.512843 5.148836 5.949153 4.135964 35 H 6.342223 4.879204 5.738595 4.915883 6.512677 36 H 6.020561 5.792049 4.340013 6.411925 6.495202 37 H 6.910539 4.657979 5.956817 5.393508 7.551819 38 H 3.706194 5.655066 5.089524 5.584866 3.186864 39 H 4.601293 7.259745 3.369525 7.387698 4.190670 40 H 4.716436 8.514373 2.161245 9.971993 6.020270 41 H 5.589455 9.419029 2.144021 9.810814 5.315585 42 H 1.080335 6.930141 4.875658 8.206782 3.150129 43 H 7.622436 1.079864 9.812701 2.942946 8.518575 44 H 3.134926 8.552278 5.900676 8.603077 1.080376 45 H 9.178635 2.745560 11.343463 2.162023 9.655663 46 H 7.215539 4.024601 8.804442 2.146265 6.909647 47 H 10.891924 5.076187 13.183360 3.404404 10.994741 48 H 9.319105 5.884807 11.090428 3.404817 8.701126 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720127 3.720720 2.453988 2.454447 1.435322 32 H 6.804433 6.147608 8.073922 7.526060 8.390385 33 H 5.750925 4.818926 6.824312 6.056848 6.956278 34 H 7.015423 6.353522 8.221995 7.663143 8.508127 35 H 6.210161 4.757873 7.160896 5.938310 7.045170 36 H 7.669201 6.419444 8.737469 7.657807 8.733854 37 H 6.493500 5.652838 7.607468 6.899480 7.785909 38 H 6.944204 5.172209 7.784691 6.247627 7.483318 39 H 8.780693 6.968280 9.661232 8.040899 9.333689 40 H 11.149555 10.204579 12.379723 11.532057 12.556144 41 H 11.192530 9.447430 12.121041 10.522528 11.817656 42 H 9.263731 8.440967 10.375502 9.645561 10.549744 43 H 2.930430 4.299430 4.259042 5.300313 5.283878 44 H 9.809284 8.158704 10.519692 8.993481 10.147867 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270320 3.313885 0.000000 34 H 9.872241 2.594749 1.778500 0.000000 35 H 8.294500 3.058487 4.278982 4.728827 0.000000 36 H 10.021357 2.493456 4.742653 4.532187 1.775994 37 H 9.104828 2.475118 4.897109 4.856679 1.774471 38 H 8.649868 4.034890 2.569626 3.478562 3.478442 39 H 10.484031 4.302120 4.508526 4.618759 3.515557 40 H 13.915389 4.512817 6.141365 4.679017 6.467903 41 H 12.962984 5.792901 6.572426 6.160329 5.545498 42 H 11.829538 4.755461 3.633470 2.541233 6.740816 43 H 6.623986 5.157240 4.670337 5.287188 5.937313 44 H 11.132405 6.907449 4.774198 5.187605 7.119964 45 H 4.583850 6.829566 6.007257 7.069148 6.643156 46 H 4.598124 5.586616 4.273346 5.818414 3.954878 47 H 2.675287 8.948473 7.739570 9.080451 8.161435 48 H 2.675751 8.057725 6.507157 8.166241 6.183108 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813989 0.000000 39 H 3.143487 4.684484 2.397737 0.000000 40 H 4.979123 6.186058 6.023276 4.948234 0.000000 41 H 4.515245 6.282311 4.737421 2.494679 4.297680 42 H 6.246834 7.042597 4.523126 5.258007 4.312499 43 H 6.830870 5.624816 6.643512 8.317711 9.353732 44 H 7.182702 8.308121 3.710946 4.566015 6.818805 45 H 7.950163 6.656973 7.497086 9.292727 11.200898 46 H 5.626252 5.096559 4.213296 5.941015 9.437019 47 H 9.706089 8.494147 8.831188 10.722252 13.289953 48 H 7.927287 7.346454 6.302453 8.005991 11.860486 41 42 43 44 45 41 H 0.000000 42 H 6.046202 0.000000 43 H 10.462238 7.600872 0.000000 44 H 5.546750 4.165933 9.359561 0.000000 45 H 11.636254 9.358104 2.296326 10.332104 0.000000 46 H 8.423920 7.820683 4.765339 7.320491 4.294493 47 H 13.174249 11.229192 4.716371 11.492321 2.455400 48 H 10.457982 10.006524 6.316256 8.899387 4.956613 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833566 0.0627578 0.0596954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2671736608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2250455973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000009 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3397 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3555. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3087 1658. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000501 -0.000003145 -0.000001770 2 9 0.000000250 -0.000002055 -0.000000268 3 9 -0.000000000 0.000001753 0.000000359 4 8 0.000000121 0.000001152 0.000000833 5 7 0.000000792 -0.000001477 0.000002541 6 7 0.000000452 -0.000000316 -0.000001749 7 7 -0.000000456 0.000000447 0.000004415 8 7 -0.000000053 -0.000000360 0.000004938 9 7 0.000000061 0.000002062 -0.000000582 10 6 -0.000000137 0.000000341 -0.000000237 11 6 -0.000000224 -0.000000464 -0.000001488 12 6 0.000000267 -0.000001111 0.000001674 13 6 -0.000000255 0.000000551 0.000000109 14 6 -0.000000188 0.000001049 -0.000002825 15 6 -0.000000057 -0.000001022 -0.000001795 16 6 -0.000000104 -0.000000407 -0.000000480 17 6 -0.000000221 0.000002065 0.000000769 18 6 0.000000111 -0.000001546 -0.000001606 19 6 0.000000590 -0.000000196 0.000000479 20 6 -0.000000161 0.000002621 0.000000493 21 6 0.000000450 -0.000001220 0.000003444 22 6 0.000000312 -0.000002930 -0.000002050 23 6 -0.000000877 0.000001437 -0.000000060 24 6 -0.000000217 -0.000000465 -0.000001423 25 6 -0.000000117 0.000000788 0.000004990 26 6 0.000000402 -0.000001714 -0.000001543 27 6 0.000000011 0.000000852 -0.000000824 28 6 0.000000512 -0.000000703 -0.000001703 29 6 -0.000000328 0.000001430 -0.000000383 30 6 0.000000053 0.000000674 -0.000000863 31 6 -0.000001132 0.000000789 -0.000000057 32 1 0.000000253 -0.000001113 -0.000002091 33 1 0.000000285 -0.000001470 0.000001567 34 1 0.000000397 -0.000002388 0.000000931 35 1 -0.000000270 0.000001988 -0.000002613 36 1 -0.000000142 0.000001599 -0.000002718 37 1 -0.000000160 0.000000651 -0.000004020 38 1 -0.000000501 0.000001520 0.000001688 39 1 -0.000000517 0.000002973 0.000000653 40 1 0.000000030 -0.000001084 -0.000000257 41 1 -0.000000621 0.000003758 0.000000680 42 1 0.000000543 -0.000002689 0.000003315 43 1 0.000000575 -0.000003862 -0.000002050 44 1 -0.000000123 0.000001454 0.000006004 45 1 0.000000440 -0.000002842 -0.000002366 46 1 -0.000000219 0.000001546 -0.000000318 47 1 0.000000151 -0.000001669 -0.000001870 48 1 -0.000000477 0.000002750 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006004 RMS 0.000001642 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 0.000000183 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 67 79 108 110 155 DE= 4.82D-11 DEPred=-6.88D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00022 0.00314 0.00427 0.00493 0.00581 Eigenvalues --- 0.00679 0.01087 0.01223 0.01496 0.01603 Eigenvalues --- 0.01854 0.01936 0.02041 0.02100 0.02144 Eigenvalues --- 0.02157 0.02173 0.02200 0.02204 0.02210 Eigenvalues --- 0.02213 0.02232 0.02250 0.02252 0.02279 Eigenvalues --- 0.02283 0.02289 0.02323 0.02379 0.02503 Eigenvalues --- 0.02558 0.02762 0.03484 0.04120 0.04788 Eigenvalues --- 0.04996 0.05133 0.05550 0.05617 0.05648 Eigenvalues --- 0.05741 0.06019 0.06707 0.06901 0.07239 Eigenvalues --- 0.07817 0.08542 0.08929 0.09347 0.12420 Eigenvalues --- 0.14600 0.14956 0.15374 0.15850 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16033 0.16131 0.16177 0.16434 0.17095 Eigenvalues --- 0.17926 0.19501 0.21980 0.22132 0.22722 Eigenvalues --- 0.22995 0.23157 0.23305 0.24009 0.24271 Eigenvalues --- 0.24618 0.24872 0.24941 0.25053 0.25244 Eigenvalues --- 0.25944 0.26161 0.26700 0.27559 0.28216 Eigenvalues --- 0.29079 0.29680 0.30203 0.31600 0.32293 Eigenvalues --- 0.32772 0.33809 0.34372 0.34521 0.34540 Eigenvalues --- 0.34597 0.34702 0.34792 0.35190 0.35480 Eigenvalues --- 0.35494 0.35530 0.35628 0.35679 0.35735 Eigenvalues --- 0.35791 0.36067 0.36194 0.36422 0.36498 Eigenvalues --- 0.39445 0.40856 0.42075 0.42642 0.43106 Eigenvalues --- 0.43567 0.44385 0.46029 0.46291 0.46719 Eigenvalues --- 0.47112 0.47595 0.47721 0.47897 0.48178 Eigenvalues --- 0.49382 0.49546 0.50215 0.52216 0.52588 Eigenvalues --- 0.53501 0.54798 0.56112 0.60352 0.64204 Eigenvalues --- 0.65571 0.86560 1.30026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.44136934D-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: 0.37244 0.62756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -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 0.000266 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.310359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705509 2.595684 2 9 0 -3.549859 -0.990160 1.769160 3 9 0 -6.992503 -0.954788 -1.395901 4 8 0 -0.814899 0.233625 -1.268204 5 7 0 -2.115238 2.018407 0.699913 6 7 0 1.554687 -1.054353 0.250359 7 7 0 -1.846401 2.725123 -0.422535 8 7 0 -3.654841 3.571684 0.625277 9 7 0 8.629507 0.996551 -1.668690 10 6 0 -1.513367 -0.223567 -0.136422 11 6 0 -0.879275 -1.582864 0.286739 12 6 0 -1.363362 0.816529 1.001560 13 6 0 -2.998601 -0.432826 -0.467605 14 6 0 -0.818243 -2.562391 -0.889790 15 6 0 0.488383 -1.411223 0.896973 16 6 0 -3.943180 -0.800847 0.488939 17 6 0 -3.470806 -0.251701 -1.767521 18 6 0 2.657456 -0.985956 1.075777 19 6 0 -5.286566 -0.982341 0.210832 20 6 0 -4.810221 -0.423480 -2.099743 21 6 0 -3.199298 2.529221 1.301100 22 6 0 2.415494 -1.303167 2.383779 23 6 0 -5.696056 -0.785865 -1.098647 24 6 0 3.952201 -0.574303 0.499653 25 6 0 -2.796640 3.644122 -0.421146 26 6 0 5.150546 -0.725472 1.208359 27 6 0 3.987710 -0.017303 -0.784478 28 6 0 6.355418 -0.321133 0.656547 29 6 0 5.187317 0.388526 -1.347611 30 6 0 6.376846 0.239150 -0.626064 31 6 0 7.622658 0.657790 -1.202987 32 1 0 -1.531805 -1.999882 1.058731 33 1 0 -0.308661 1.079704 1.102045 34 1 0 -1.729322 0.428585 1.951060 35 1 0 -0.158110 -2.178107 -1.668089 36 1 0 -1.813803 -2.713981 -1.313581 37 1 0 -0.436511 -3.528262 -0.550804 38 1 0 -1.009727 1.181096 -1.368025 39 1 0 -2.757257 0.025074 -2.533753 40 1 0 -5.983807 -1.264715 0.989147 41 1 0 -5.164377 -0.280461 -3.113271 42 1 0 -3.607953 2.119665 2.213453 43 1 0 3.100202 -1.310063 3.218785 44 1 0 -2.865172 4.390458 -1.199283 45 1 0 5.151551 -1.173532 2.195774 46 1 0 3.060983 0.095144 -1.334474 47 1 0 7.278858 -0.442894 1.211025 48 1 0 5.206641 0.821508 -2.341274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447292 0.000000 3 F 8.752897 4.676608 0.000000 4 O 4.601449 4.266524 6.292172 0.000000 5 N 5.072896 3.500414 6.084409 2.958008 0.000000 6 N 2.560173 5.326093 8.704857 3.095134 4.807526 7 N 5.961435 4.637739 6.400902 2.826078 1.353370 8 N 7.157581 4.704244 5.976128 4.774220 2.188291 9 N 9.348761 12.810261 15.745772 9.483630 11.050068 10 C 3.851404 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111412 6.371602 2.391991 3.829814 12 C 3.662627 2.938384 6.369664 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123548 6.400158 2.821509 5.019270 15 C 1.745436 4.152758 7.837682 3.015304 4.310457 16 C 5.233176 1.352592 3.588132 3.734143 3.366612 17 C 6.249746 3.613817 3.610372 2.745669 3.616515 18 C 2.534641 6.245923 9.961520 4.363356 5.652087 19 C 6.540918 2.333366 2.343623 4.864353 4.393292 20 C 7.397917 4.108290 2.353728 4.133502 4.589534 21 C 5.940781 3.567634 5.813822 4.190041 1.340725 22 C 1.715843 6.005095 10.144839 5.112157 5.864793 23 C 7.495829 3.587786 1.340772 4.989369 4.890912 24 C 3.982048 7.620071 11.114155 5.148136 6.601217 25 C 7.097651 5.180863 6.301220 4.034389 2.089026 26 C 4.706721 8.722477 12.421288 6.529913 7.783252 27 C 4.968618 8.017634 11.037110 4.833426 6.602538 28 C 6.080642 9.989996 13.519655 7.444855 8.787909 29 C 6.287034 9.378341 12.253768 6.004739 7.757330 30 C 6.760106 10.285318 13.444613 7.220358 8.777213 31 C 8.191298 11.677950 14.705120 8.448463 10.014935 32 H 2.775942 2.365754 6.077555 3.304109 4.076248 33 H 3.336547 3.903171 7.419747 2.567140 2.075234 34 H 3.342398 2.315227 6.388814 3.352288 2.059572 35 H 4.387241 4.972912 6.948347 2.531350 5.200819 36 H 4.788424 3.935574 5.469961 3.112595 5.151749 37 H 3.828428 4.638656 7.093518 3.848328 5.928571 38 H 5.213345 4.583508 6.352668 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327630 3.852553 40 H 6.947499 2.570584 2.608060 5.835946 5.082163 41 H 8.350633 5.191191 2.597329 4.752527 5.396518 42 H 5.819437 3.141939 5.825365 4.845640 2.128205 43 H 2.452850 6.813740 11.103343 6.151752 6.680138 44 H 8.044361 6.183162 6.756121 4.635475 3.129852 45 H 4.440702 8.713792 12.665940 7.041148 8.076652 46 H 4.896774 7.383337 10.108349 3.878922 5.884806 47 H 6.781880 10.856893 14.516537 8.491947 9.724623 48 H 7.107957 9.841448 12.363983 6.144594 8.018185 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977103 2.255001 0.000000 9 N 7.611966 10.690440 12.759263 0.000000 10 C 3.201993 2.981199 4.423803 10.330267 0.000000 11 C 2.490948 4.471818 5.864106 10.044602 1.558469 12 C 3.546761 2.429837 3.603241 10.345050 1.548969 13 C 4.651257 3.361880 4.202517 11.777037 1.536031 14 C 3.033960 5.406778 6.925937 10.125844 2.553597 15 C 1.297101 4.929673 6.486100 8.868929 2.546651 16 C 5.508877 4.202348 4.384148 12.882486 2.574552 17 C 5.474638 3.648172 4.514158 12.164927 2.548106 18 C 1.379164 6.025096 7.798726 6.864971 4.409810 19 C 6.841746 5.097174 4.855249 14.181174 3.864370 20 C 6.814179 4.637990 4.972120 13.521412 3.842375 21 C 6.045364 2.199915 1.323248 12.291841 3.533649 22 C 2.313953 6.501252 7.981571 7.766928 4.790918 23 C 7.380053 5.253952 5.111429 14.447273 4.328620 24 C 2.457777 6.735015 8.664414 5.389479 5.513623 25 C 6.438993 1.321936 1.355270 11.795034 4.084957 26 C 3.735790 7.970175 9.815313 4.831764 6.816750 27 C 2.840063 6.456683 8.560188 4.832805 5.542956 28 C 4.873358 8.815551 10.740591 3.509202 7.909241 29 C 4.222725 7.469179 9.602527 3.510193 6.836724 30 C 5.068973 8.593211 10.644547 2.595228 7.918921 31 C 6.470233 9.723479 11.790475 1.159907 9.240200 32 H 3.327750 4.961734 5.978087 10.939364 2.141034 33 H 2.958315 2.719632 4.199309 9.358137 2.164170 34 H 3.984495 3.304807 3.917192 10.987744 2.197616 35 H 2.806589 5.333235 7.109624 9.343483 2.828949 36 H 4.067801 5.511704 6.830679 11.088592 2.770944 37 H 3.275203 6.411635 7.883531 10.193933 3.500334 38 H 3.767309 1.994491 4.084702 9.645687 1.934833 39 H 5.244931 3.546430 4.833588 11.460824 2.712247 40 H 7.577530 5.918597 5.380265 15.024193 4.726069 41 H 7.553723 5.223270 5.576240 13.927986 4.711130 42 H 6.370320 3.227705 2.152409 12.887507 3.924276 43 H 3.356420 7.349205 8.728593 7.731824 5.807142 44 H 7.161186 2.101088 2.150113 11.994440 4.924051 45 H 4.091000 8.427716 10.126010 5.633784 7.124795 46 H 2.470216 5.641883 7.812122 5.650901 4.739366 47 H 5.836343 9.796694 11.662149 3.491277 8.897580 48 H 4.855119 7.553192 9.741137 3.492709 7.149270 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168587 3.087741 1.393788 3.843067 4.491970 17 C 3.564829 3.640089 1.394835 3.625712 4.911129 18 C 3.672513 4.406976 5.888884 4.292911 2.217589 19 C 4.448663 4.387792 2.448884 4.865577 5.831361 20 C 4.742552 4.799640 2.438428 4.687730 6.166939 21 C 4.829149 2.528576 3.455766 6.032739 5.411969 22 C 3.915522 4.547900 6.180639 4.770634 2.436396 23 C 5.075025 5.074522 2.792690 5.195453 6.528465 24 C 4.940212 5.517384 7.019205 5.351652 3.585573 25 C 5.612377 3.474717 4.082211 6.531040 6.171331 26 C 6.159809 6.697128 8.324848 6.588091 4.722603 27 C 5.223603 5.702559 7.005826 5.439278 4.124995 28 C 7.353197 7.809793 9.421988 7.673057 5.972286 29 C 6.584909 6.972315 8.273952 6.707031 5.509740 30 C 7.536859 7.930532 9.400833 7.725768 6.302172 31 C 8.917549 9.253852 10.702400 9.039716 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182337 2.623366 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188975 3.543382 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778766 3.754286 39 H 3.750661 3.881725 2.129998 3.627309 4.936295 40 H 5.162445 5.067568 3.424270 5.647781 6.474504 41 H 5.623025 5.708147 3.422477 5.388873 7.022419 42 H 4.986645 2.864443 3.751612 6.271702 5.565991 43 H 4.950510 5.418660 7.180139 5.814028 3.496090 44 H 6.467815 4.457815 4.880290 7.254504 7.021405 45 H 6.338994 6.915966 8.606231 6.862076 4.846496 46 H 4.579267 5.054927 6.144003 4.723202 3.723811 47 H 8.289088 8.736017 10.413648 8.629527 6.866356 48 H 7.051655 7.371533 8.509405 7.060935 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795518 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507466 4.150142 6.834384 4.228054 4.783225 22 C 6.653982 7.279244 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898637 7.768215 1.475717 9.252282 9.141096 25 C 4.679803 4.176680 7.309279 5.291813 4.839171 26 C 9.122450 9.132799 2.510165 10.487820 10.500077 27 C 8.070597 7.526670 2.483629 9.377321 8.904970 28 C 10.311127 10.121047 3.780564 11.669261 11.501265 29 C 9.389009 8.691910 3.763270 10.677558 10.058619 30 C 10.432054 9.925729 4.269778 11.757024 11.303153 31 C 11.779594 11.144990 5.705076 13.089575 12.511986 32 H 2.752650 3.847540 4.310249 3.981527 4.817574 33 H 4.137886 4.472830 3.614621 5.461304 5.724950 34 H 2.924118 4.162138 4.691574 4.203938 5.160131 35 H 4.569066 3.833390 4.108216 5.591177 4.990709 36 H 3.382811 3.002422 5.356049 4.169232 3.852657 37 H 4.562520 4.628520 4.322235 5.530356 5.582851 38 H 3.997694 2.875658 4.910857 5.046247 4.189729 39 H 3.350408 1.082991 6.585591 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408183 4.635767 7.084810 4.055943 5.149436 43 H 7.571035 8.316340 2.212137 8.915888 9.573273 44 H 5.564337 4.715859 8.036240 6.059583 5.269539 45 H 9.261011 9.534281 2.740454 10.626893 10.874326 46 H 7.292869 6.555311 2.672251 8.557484 7.925305 47 H 11.250941 11.156324 4.655166 12.616707 12.534249 48 H 9.713978 8.762365 4.630497 10.948722 10.096824 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793994 8.842632 0.000000 24 C 7.836971 2.538236 9.782034 0.000000 25 C 2.090758 7.714248 5.337640 8.011856 0.000000 26 C 8.962228 3.032467 11.089396 1.400410 9.214467 27 C 7.904904 3.763398 9.719296 1.400180 7.717865 28 C 9.991625 4.412564 12.187482 2.421604 10.032190 29 C 9.051715 4.946524 10.949383 2.421763 8.671840 30 C 10.032992 5.208666 12.125550 2.794253 9.787169 31 C 11.264432 6.620030 13.397133 4.229573 10.866979 32 H 4.832396 4.221650 4.844493 5.693783 5.970312 33 H 3.239832 3.839523 6.111254 4.610157 3.884121 34 H 2.644985 4.512839 5.148842 5.949123 4.135965 35 H 6.342227 4.879200 5.738593 4.915888 6.512684 36 H 6.020575 5.792048 4.340013 6.411930 6.495220 37 H 6.910546 4.657977 5.956819 5.393526 7.551828 38 H 3.706196 5.655063 5.089517 5.584834 3.186869 39 H 4.601331 7.259731 3.369525 7.387667 4.190724 40 H 4.716434 8.514384 2.161245 9.971987 6.020269 41 H 5.589500 9.419019 2.144021 9.810787 5.315643 42 H 1.080335 6.930130 4.875683 8.206735 3.150129 43 H 7.622422 1.079864 9.812703 2.942944 8.518555 44 H 3.134926 8.552259 5.900708 8.603011 1.080376 45 H 9.178644 2.745571 11.343460 2.162023 9.655662 46 H 7.215408 4.024592 8.804404 2.146265 6.909498 47 H 10.891894 5.076193 13.183346 3.404404 10.994697 48 H 9.318958 5.884800 11.090382 3.404816 8.700951 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390385 33 H 5.750904 4.818837 6.824277 6.056757 6.956212 34 H 7.015414 6.353459 8.221974 7.663075 8.508079 35 H 6.210148 4.757906 7.160890 5.938342 7.045183 36 H 7.669193 6.419469 8.737466 7.657832 8.733865 37 H 6.493496 5.652890 7.607475 6.899534 7.785941 38 H 6.944186 5.172143 7.784661 6.247554 7.483263 39 H 8.780664 6.968237 9.661197 8.040851 9.333645 40 H 11.149559 10.204555 12.379719 11.532028 12.556125 41 H 11.192504 9.447392 12.121009 10.522484 11.817615 42 H 9.263710 8.440872 10.375462 9.645454 10.549664 43 H 2.930439 4.299420 4.259047 5.300304 5.283874 44 H 9.809241 8.158579 10.519623 8.993333 10.147750 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270248 3.313881 0.000000 34 H 9.872187 2.594748 1.778499 0.000000 35 H 8.294515 3.058488 4.278977 4.728825 0.000000 36 H 10.021370 2.493457 4.742652 4.532189 1.775994 37 H 9.104865 2.475120 4.897102 4.856678 1.774472 38 H 8.649807 4.034890 2.569635 3.478565 3.478439 39 H 10.483983 4.302107 4.508536 4.618768 3.515529 40 H 13.915364 4.512831 6.141363 4.679015 6.467916 41 H 12.962938 5.792892 6.572436 6.160340 5.545477 42 H 11.829445 4.755465 3.633466 2.541231 6.740818 43 H 6.623981 5.157244 4.670322 5.287185 5.937309 44 H 11.132268 6.907456 4.774197 5.187606 7.119973 45 H 4.583850 6.829566 6.007265 7.069165 6.643126 46 H 4.598123 5.586615 4.273229 5.818328 3.954938 47 H 2.675286 8.948474 7.739549 9.080443 8.161419 48 H 2.675750 8.057725 6.507047 8.166156 6.183157 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813988 0.000000 39 H 3.143461 4.684458 2.397742 0.000000 40 H 4.979143 6.186081 6.023265 4.948233 0.000000 41 H 4.515224 6.282290 4.737420 2.494678 4.297680 42 H 6.246845 7.042602 4.523127 5.258038 4.312498 43 H 6.830869 5.624815 6.643509 8.317698 9.353746 44 H 7.182722 8.308131 3.710951 4.566074 6.818805 45 H 7.950140 6.656943 7.497085 9.292703 11.200914 46 H 5.626292 5.096634 4.213205 5.940968 9.436984 47 H 9.706079 8.494142 8.831166 10.722218 13.289956 48 H 7.927324 7.346526 6.302361 8.005937 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462230 7.600859 0.000000 44 H 5.546817 4.165933 9.359538 0.000000 45 H 11.636233 9.358118 2.296351 10.332098 0.000000 46 H 8.423880 7.820562 4.765324 7.320336 4.294493 47 H 13.174218 11.229169 4.716382 11.492268 2.455402 48 H 10.457931 10.006389 6.316244 8.899197 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833542 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686209578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264928953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000006 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000461 -0.000003145 -0.000002021 2 9 0.000000293 -0.000002060 -0.000000383 3 9 -0.000000248 0.000001774 0.000000309 4 8 -0.000000157 0.000001379 0.000000605 5 7 0.000000180 -0.000000910 0.000002856 6 7 0.000000071 -0.000000391 -0.000001514 7 7 -0.000000033 0.000000484 0.000003904 8 7 0.000000079 -0.000000744 0.000005126 9 7 -0.000000255 0.000001833 -0.000000388 10 6 -0.000000077 0.000000203 0.000000093 11 6 -0.000000004 -0.000000383 -0.000001630 12 6 0.000000222 -0.000001153 0.000001412 13 6 -0.000000155 0.000000556 0.000000160 14 6 -0.000000198 0.000001055 -0.000002824 15 6 0.000000152 -0.000001059 -0.000001699 16 6 0.000000078 -0.000000505 -0.000000187 17 6 -0.000000297 0.000002134 0.000000565 18 6 0.000000179 -0.000001363 -0.000001634 19 6 0.000000160 -0.000000189 0.000000063 20 6 -0.000000355 0.000002578 0.000000497 21 6 0.000000398 -0.000001462 0.000003682 22 6 0.000000415 -0.000002951 -0.000001886 23 6 -0.000000335 0.000001387 0.000000220 24 6 0.000000086 -0.000000661 -0.000001312 25 6 0.000000034 0.000000575 0.000004967 26 6 0.000000241 -0.000001608 -0.000001706 27 6 -0.000000125 0.000000841 -0.000000718 28 6 0.000000149 -0.000000913 -0.000001467 29 6 -0.000000241 0.000001466 -0.000000428 30 6 -0.000000097 0.000000646 -0.000000916 31 6 -0.000000338 0.000001203 -0.000000488 32 1 0.000000183 -0.000001245 -0.000001994 33 1 0.000000254 -0.000001375 0.000001486 34 1 0.000000389 -0.000002339 0.000000934 35 1 -0.000000351 0.000001963 -0.000002478 36 1 -0.000000262 0.000001582 -0.000002771 37 1 -0.000000167 0.000000642 -0.000004026 38 1 -0.000000286 0.000001646 0.000001694 39 1 -0.000000483 0.000003059 0.000000662 40 1 0.000000147 -0.000001114 -0.000000261 41 1 -0.000000608 0.000003799 0.000000747 42 1 0.000000479 -0.000002608 0.000003291 43 1 0.000000605 -0.000003924 -0.000002053 44 1 -0.000000145 0.000001485 0.000005898 45 1 0.000000413 -0.000002734 -0.000002308 46 1 -0.000000250 0.000001493 -0.000000368 47 1 0.000000237 -0.000001603 -0.000001811 48 1 -0.000000436 0.000002656 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001625 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 0.000000049 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 110 156 DE= -2.27D-11 DEPred=-9.31D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00021 0.00314 0.00404 0.00461 0.00553 Eigenvalues --- 0.00664 0.01087 0.01226 0.01493 0.01599 Eigenvalues --- 0.01854 0.01935 0.02041 0.02100 0.02144 Eigenvalues --- 0.02157 0.02171 0.02199 0.02204 0.02210 Eigenvalues --- 0.02212 0.02232 0.02250 0.02252 0.02278 Eigenvalues --- 0.02280 0.02287 0.02323 0.02381 0.02503 Eigenvalues --- 0.02558 0.02759 0.03484 0.04097 0.04789 Eigenvalues --- 0.04996 0.05141 0.05550 0.05616 0.05648 Eigenvalues --- 0.05742 0.06016 0.06705 0.06898 0.07237 Eigenvalues --- 0.07819 0.08566 0.08926 0.09347 0.12431 Eigenvalues --- 0.14601 0.14979 0.15374 0.15850 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16032 0.16131 0.16177 0.16432 0.17095 Eigenvalues --- 0.17924 0.19509 0.21982 0.22132 0.22722 Eigenvalues --- 0.22994 0.23157 0.23307 0.24009 0.24270 Eigenvalues --- 0.24618 0.24870 0.24945 0.25058 0.25244 Eigenvalues --- 0.25944 0.26163 0.26699 0.27559 0.28224 Eigenvalues --- 0.29089 0.29680 0.30220 0.31598 0.32291 Eigenvalues --- 0.32788 0.33809 0.34377 0.34522 0.34540 Eigenvalues --- 0.34601 0.34702 0.34792 0.35192 0.35480 Eigenvalues --- 0.35495 0.35530 0.35629 0.35679 0.35735 Eigenvalues --- 0.35791 0.36067 0.36202 0.36423 0.36504 Eigenvalues --- 0.39441 0.40855 0.42085 0.42643 0.43120 Eigenvalues --- 0.43567 0.44384 0.46025 0.46291 0.46721 Eigenvalues --- 0.47114 0.47601 0.47724 0.47897 0.48201 Eigenvalues --- 0.49376 0.49536 0.50218 0.52216 0.52587 Eigenvalues --- 0.53497 0.54808 0.56109 0.60354 0.64214 Eigenvalues --- 0.65573 0.85243 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.03178022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08884 -0.08884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 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-3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 -0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 -0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.014924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705494 2.595687 2 9 0 -3.549859 -0.990174 1.769156 3 9 0 -6.992500 -0.954794 -1.395909 4 8 0 -0.814899 0.233634 -1.268197 5 7 0 -2.115248 2.018409 0.699919 6 7 0 1.554690 -1.054349 0.250359 7 7 0 -1.846407 2.725128 -0.422525 8 7 0 -3.654860 3.571676 0.625276 9 7 0 8.629516 0.996525 -1.668700 10 6 0 -1.513368 -0.223562 -0.136418 11 6 0 -0.879273 -1.582858 0.286741 12 6 0 -1.363369 0.816532 1.001567 13 6 0 -2.998600 -0.432825 -0.467604 14 6 0 -0.818239 -2.562384 -0.889790 15 6 0 0.488385 -1.411215 0.896974 16 6 0 -3.943179 -0.800855 0.488936 17 6 0 -3.470804 -0.251692 -1.767519 18 6 0 2.657459 -0.985949 1.075778 19 6 0 -5.286565 -0.982353 0.210826 20 6 0 -4.810219 -0.423473 -2.099744 21 6 0 -3.199316 2.529214 1.301100 22 6 0 2.415496 -1.303155 2.383781 23 6 0 -5.696054 -0.785869 -1.098652 24 6 0 3.952204 -0.574302 0.499652 25 6 0 -2.796652 3.644121 -0.421141 26 6 0 5.150549 -0.725468 1.208360 27 6 0 3.987716 -0.017311 -0.784483 28 6 0 6.355422 -0.321135 0.656546 29 6 0 5.187324 0.388512 -1.347618 30 6 0 6.376852 0.239138 -0.626069 31 6 0 7.622665 0.657770 -1.202995 32 1 0 -1.531801 -1.999879 1.058733 33 1 0 -0.308669 1.079710 1.102056 34 1 0 -1.729331 0.428585 1.951064 35 1 0 -0.158108 -2.178097 -1.668088 36 1 0 -1.813799 -2.713975 -1.313580 37 1 0 -0.436504 -3.528254 -0.550805 38 1 0 -1.009727 1.181106 -1.368016 39 1 0 -2.757256 0.025091 -2.533749 40 1 0 -5.983805 -1.264735 0.989138 41 1 0 -5.164374 -0.280447 -3.113271 42 1 0 -3.607974 2.119653 2.213449 43 1 0 3.100203 -1.310048 3.218787 44 1 0 -2.865183 4.390459 -1.199277 45 1 0 5.151553 -1.173520 2.195779 46 1 0 3.060990 0.095133 -1.334481 47 1 0 7.278862 -0.442894 1.211025 48 1 0 5.206650 0.821485 -2.341285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447291 0.000000 3 F 8.752899 4.676608 0.000000 4 O 4.601444 4.266524 6.292172 0.000000 5 N 5.072891 3.500421 6.084407 2.958007 0.000000 6 N 2.560173 5.326094 8.704858 3.095135 4.807534 7 N 5.961428 4.637746 6.400904 2.826077 1.353370 8 N 7.157577 4.704250 5.976116 4.774216 2.188291 9 N 9.348762 12.810269 15.745775 9.483637 11.050093 10 C 3.851401 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111408 6.371602 2.391991 3.829814 12 C 3.662622 2.938387 6.369663 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855165 14 C 3.921329 4.123540 6.400157 2.821510 5.019269 15 C 1.745436 4.152757 7.837683 3.015302 4.310459 16 C 5.233175 1.352592 3.588132 3.734143 3.366615 17 C 6.249746 3.613817 3.610372 2.745669 3.616510 18 C 2.534641 6.245926 9.961521 4.363355 5.652094 19 C 6.540918 2.333366 2.343623 4.864353 4.393294 20 C 7.397918 4.108289 2.353728 4.133503 4.589529 21 C 5.940778 3.567639 5.813812 4.190037 1.340725 22 C 1.715843 6.005096 10.144841 5.112153 5.864794 23 C 7.495830 3.587786 1.340772 4.989369 4.890910 24 C 3.982048 7.620075 11.114157 5.148138 6.601229 25 C 7.097644 5.180870 6.301217 4.034386 2.089026 26 C 4.706720 8.722480 12.421290 6.529914 7.783262 27 C 4.968618 8.017641 11.037112 4.833431 6.602558 28 C 6.080642 9.990001 13.519657 7.444858 8.787923 29 C 6.287034 9.378348 12.253771 6.004746 7.757353 30 C 6.760106 10.285325 13.444616 7.220363 8.777233 31 C 8.191299 11.677958 14.705123 8.448469 10.014958 32 H 2.775942 2.365748 6.077557 3.304109 4.076248 33 H 3.336540 3.903173 7.419746 2.567140 2.075234 34 H 3.342395 2.315230 6.388811 3.352288 2.059572 35 H 4.387243 4.972905 6.948343 2.531351 5.200819 36 H 4.788426 3.935563 5.469958 3.112598 5.151748 37 H 3.828433 4.638647 7.093517 3.848329 5.928571 38 H 5.213337 4.583511 6.352670 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327631 3.852545 40 H 6.947499 2.570584 2.608060 5.835946 5.082166 41 H 8.350634 5.191191 2.597329 4.752528 5.396511 42 H 5.819437 3.141942 5.825350 4.845637 2.128205 43 H 2.452850 6.813742 11.103345 6.151748 6.680138 44 H 8.044354 6.183170 6.756119 4.635472 3.129852 45 H 4.440701 8.713793 12.665942 7.041147 8.076658 46 H 4.896775 7.383345 10.108352 3.878929 5.884829 47 H 6.781880 10.856897 14.516539 8.491949 9.724636 48 H 7.107957 9.841457 12.363986 6.144602 8.018212 6 7 8 9 10 6 N 0.000000 7 N 5.128809 0.000000 8 N 6.977110 2.255001 0.000000 9 N 7.611967 10.690462 12.759295 0.000000 10 C 3.201996 2.981199 4.423799 10.330275 0.000000 11 C 2.490948 4.471818 5.864104 10.044602 1.558469 12 C 3.546770 2.429836 3.603241 10.345070 1.548969 13 C 4.651259 3.361882 4.202510 11.777044 1.536031 14 C 3.033958 5.406778 6.925932 10.125838 2.553597 15 C 1.297101 4.929673 6.486101 8.868929 2.546651 16 C 5.508878 4.202353 4.384147 12.882493 2.574552 17 C 5.474640 3.648169 4.514144 12.164932 2.548106 18 C 1.379164 6.025099 7.798735 6.864971 4.409812 19 C 6.841748 5.097179 4.855246 14.181180 3.864370 20 C 6.814180 4.637988 4.972103 13.521415 3.842375 21 C 6.045373 2.199915 1.323248 12.291871 3.533646 22 C 2.313953 6.501249 7.981574 7.766928 4.790917 23 C 7.380054 5.253953 5.111418 14.447278 4.328620 24 C 2.457777 6.735024 8.664429 5.389479 5.513627 25 C 6.438999 1.321936 1.355270 11.795062 4.084955 26 C 3.735791 7.970181 9.815327 4.831764 6.816753 27 C 2.840064 6.456700 8.560211 4.832806 5.542964 28 C 4.873358 8.815561 10.740610 3.509202 7.909245 29 C 4.222725 7.469200 9.602555 3.510194 6.836732 30 C 5.068973 8.593228 10.644572 2.595228 7.918928 31 C 6.470233 9.723499 11.790504 1.159907 9.240208 32 H 3.327750 4.961734 5.978084 10.939364 2.141034 33 H 2.958327 2.719630 4.199311 9.358160 2.164170 34 H 3.984505 3.304806 3.917193 10.987764 2.197616 35 H 2.806587 5.333235 7.109619 9.343477 2.828949 36 H 4.067799 5.511705 6.830672 11.088586 2.770944 37 H 3.275198 6.411636 7.883526 10.193921 3.500334 38 H 3.767310 1.994490 4.084699 9.645697 1.934833 39 H 5.244933 3.546422 4.833570 11.460827 2.712248 40 H 7.577530 5.918603 5.380265 15.024199 4.726069 41 H 7.553725 5.223266 5.576220 13.927988 4.711130 42 H 6.370330 3.227705 2.152409 12.887539 3.924272 43 H 3.356420 7.349201 8.728597 7.731824 5.807141 44 H 7.161190 2.101089 2.150113 11.994467 4.924050 45 H 4.091000 8.427717 10.126019 5.633783 7.124796 46 H 2.470216 5.641904 7.812146 5.650902 4.739374 47 H 5.836343 9.796703 11.662167 3.491276 8.897584 48 H 4.855119 7.553218 9.741169 3.492710 7.149279 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898757 3.870192 2.494991 0.000000 16 C 3.168585 3.087742 1.393788 3.843061 4.491970 17 C 3.564831 3.640086 1.394835 3.625715 4.911130 18 C 3.672513 4.406983 5.888886 4.292910 2.217589 19 C 4.448662 4.387793 2.448884 4.865572 5.831361 20 C 4.742554 4.799638 2.438428 4.687732 6.166941 21 C 4.829147 2.528576 3.455760 6.032735 5.411972 22 C 3.915522 4.547901 6.180640 4.770635 2.436396 23 C 5.075025 5.074521 2.792690 5.195451 6.528466 24 C 4.940212 5.517396 7.019208 5.351649 3.585573 25 C 5.612375 3.474717 4.082209 6.531038 6.171331 26 C 6.159809 6.697138 8.324850 6.588089 4.722603 27 C 5.223604 5.702576 7.005831 5.439272 4.124995 28 C 7.353198 7.809805 9.421991 7.673054 5.972286 29 C 6.584909 6.972334 8.273957 6.707024 5.509740 30 C 7.536859 7.930549 9.400838 7.725762 6.302172 31 C 8.917549 9.253870 10.702405 9.039710 7.719361 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182338 2.623368 34 H 2.745629 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188976 3.543379 1.090504 2.754198 36 H 2.171127 4.245854 2.706118 1.092575 3.447287 37 H 2.163814 4.705965 4.019072 1.092491 2.726415 38 H 3.224087 2.423406 2.714983 3.778767 3.754284 39 H 3.750665 3.881722 2.129998 3.627316 4.936297 40 H 5.162443 5.067569 3.424270 5.647773 6.474504 41 H 5.623029 5.708143 3.422477 5.388877 7.022421 42 H 4.986643 2.864443 3.751604 6.271697 5.565995 43 H 4.950510 5.418661 7.180140 5.814029 3.496090 44 H 6.467813 4.457815 4.880288 7.254501 7.021404 45 H 6.338994 6.915971 8.606232 6.862076 4.846496 46 H 4.579267 5.054947 6.144009 4.723194 3.723812 47 H 8.289088 8.736028 10.413651 8.629525 6.866356 48 H 7.051655 7.371555 8.509412 7.060927 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795519 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134281 2.424456 0.000000 21 C 3.507464 4.150129 6.834394 4.228050 4.783211 22 C 6.653983 7.279244 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634196 1.386008 1.384998 24 C 7.898641 7.768217 1.475717 9.252285 9.141098 25 C 4.679805 4.176671 7.309284 5.291815 4.839162 26 C 9.122453 9.132801 2.510165 10.487822 10.500078 27 C 8.070603 7.526673 2.483629 9.377325 8.904972 28 C 10.311130 10.121049 3.780564 11.669264 11.501267 29 C 9.389015 8.691914 3.763270 10.677563 10.058622 30 C 10.432060 9.925732 4.269778 11.757029 11.303156 31 C 11.779600 11.144994 5.705076 13.089581 12.511989 32 H 2.752648 3.847544 4.310248 3.981527 4.817578 33 H 4.137887 4.472828 3.614630 5.461304 5.724949 34 H 2.924118 4.162135 4.691584 4.203937 5.160128 35 H 4.569061 3.833390 4.108215 5.591171 4.990708 36 H 3.382803 3.002426 5.356048 4.169224 3.852659 37 H 4.562514 4.628523 4.322232 5.530351 5.582854 38 H 3.997697 2.875659 4.910855 5.046250 4.189731 39 H 3.350407 1.082991 6.585592 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900951 3.399592 1.083106 42 H 3.408178 4.635753 7.084823 4.055935 5.149420 43 H 7.571037 8.316340 2.212138 8.915890 9.573273 44 H 5.564340 4.715851 8.036243 6.059587 5.269531 45 H 9.261012 9.534282 2.740454 10.626894 10.874327 46 H 7.292875 6.555314 2.672251 8.557489 7.925308 47 H 11.250944 11.156326 4.655166 12.616709 12.534251 48 H 9.713985 8.762370 4.630497 10.948728 10.096827 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793984 8.842633 0.000000 24 C 7.836987 2.538236 9.782036 0.000000 25 C 2.090758 7.714247 5.337636 8.011867 0.000000 26 C 8.962242 3.032466 11.089398 1.400410 9.214477 27 C 7.904926 3.763398 9.719299 1.400180 7.717885 28 C 9.991644 4.412564 12.187484 2.421604 10.032204 29 C 9.051742 4.946524 10.949386 2.421763 8.671864 30 C 10.033016 5.208667 12.125553 2.794253 9.787190 31 C 11.264460 6.620030 13.397137 4.229574 10.867003 32 H 4.832394 4.221650 4.844495 5.693782 5.970311 33 H 3.239833 3.839523 6.111253 4.610172 3.884121 34 H 2.644986 4.512843 5.148840 5.949136 4.135965 35 H 6.342223 4.879201 5.738589 4.915885 6.512681 36 H 6.020568 5.792049 4.340011 6.411927 6.495216 37 H 6.910542 4.657978 5.956818 5.393520 7.551826 38 H 3.706194 5.655057 5.089519 5.584836 3.186867 39 H 4.601317 7.259731 3.369525 7.387669 4.190709 40 H 4.716434 8.514386 2.161245 9.971990 6.020274 41 H 5.589483 9.419020 2.144021 9.810789 5.315629 42 H 1.080335 6.930138 4.875669 8.206753 3.150129 43 H 7.622427 1.079864 9.812705 2.942944 8.518554 44 H 3.134926 8.552257 5.900706 8.603021 1.080376 45 H 9.178654 2.745571 11.343461 2.162023 9.655666 46 H 7.215432 4.024592 8.804408 2.146265 6.909520 47 H 10.891912 5.076193 13.183348 3.404404 10.994709 48 H 9.318989 5.884800 11.090386 3.404817 8.700980 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526060 8.390384 33 H 5.750915 4.818859 6.824291 6.056781 6.956232 34 H 7.015425 6.353477 8.221988 7.663095 8.508097 35 H 6.210147 4.757899 7.160887 5.938335 7.045178 36 H 7.669191 6.419464 8.737463 7.657826 8.733860 37 H 6.493491 5.652879 7.607468 6.899522 7.785931 38 H 6.944187 5.172151 7.784664 6.247564 7.483270 39 H 8.780666 6.968240 9.661199 8.040854 9.333648 40 H 11.149561 10.204559 12.379723 11.532033 12.556129 41 H 11.192506 9.447393 12.121010 10.522485 11.817616 42 H 9.263727 8.440896 10.375484 9.645482 10.549690 43 H 2.930439 4.299421 4.259046 5.300305 5.283874 44 H 9.809249 8.158597 10.519636 8.993356 10.147770 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270269 3.313880 0.000000 34 H 9.872206 2.594747 1.778499 0.000000 35 H 8.294509 3.058488 4.278980 4.728827 0.000000 36 H 10.021365 2.493457 4.742653 4.532188 1.775994 37 H 9.104853 2.475120 4.897103 4.856679 1.774471 38 H 8.649815 4.034890 2.569633 3.478564 3.478439 39 H 10.483986 4.302113 4.508534 4.618765 3.515534 40 H 13.915370 4.512829 6.141364 4.679015 6.467908 41 H 12.962939 5.792897 6.572434 6.160336 5.545479 42 H 11.829474 4.755462 3.633469 2.541232 6.740814 43 H 6.623981 5.157244 4.670321 5.287189 5.937310 44 H 11.132293 6.907455 4.774197 5.187606 7.119970 45 H 4.583850 6.829565 6.007270 7.069172 6.643127 46 H 4.598123 5.586616 4.273254 5.818348 3.954928 47 H 2.675286 8.948473 7.739562 9.080455 8.161418 48 H 2.675750 8.057725 6.507074 8.166178 6.183147 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813988 0.000000 39 H 3.143471 4.684466 2.397741 0.000000 40 H 4.979133 6.186073 6.023269 4.948233 0.000000 41 H 4.515230 6.282296 4.737420 2.494678 4.297680 42 H 6.246837 7.042598 4.523124 5.258023 4.312493 43 H 6.830870 5.624816 6.643503 8.317698 9.353748 44 H 7.182720 8.308129 3.710949 4.566060 6.818811 45 H 7.950140 6.656942 7.497083 9.292705 11.200915 46 H 5.626286 5.096621 4.213216 5.940971 9.436989 47 H 9.706077 8.494137 8.831168 10.722220 13.289958 48 H 7.927317 7.346511 6.302374 8.005940 11.860452 41 42 43 44 45 41 H 0.000000 42 H 6.046223 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546803 4.165933 9.359535 0.000000 45 H 11.636234 9.358131 2.296350 10.332101 0.000000 46 H 8.423881 7.820587 4.765325 7.320357 4.294493 47 H 13.174219 11.229190 4.716381 11.492280 2.455401 48 H 10.457933 10.006420 6.316245 8.899227 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833546 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2684161991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262881275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000480 -0.000003182 -0.000002008 2 9 0.000000303 -0.000002070 -0.000000323 3 9 -0.000000198 0.000001764 0.000000326 4 8 -0.000000148 0.000001435 0.000000613 5 7 0.000000399 -0.000001067 0.000002763 6 7 0.000000184 -0.000000297 -0.000001482 7 7 -0.000000243 0.000000443 0.000003840 8 7 0.000000206 -0.000000513 0.000004980 9 7 -0.000000271 0.000001908 -0.000000394 10 6 -0.000000020 0.000000190 0.000000025 11 6 -0.000000060 -0.000000371 -0.000001556 12 6 0.000000232 -0.000001189 0.000001423 13 6 -0.000000129 0.000000605 0.000000094 14 6 -0.000000212 0.000001036 -0.000002813 15 6 0.000000066 -0.000001094 -0.000001709 16 6 0.000000041 -0.000000489 -0.000000188 17 6 -0.000000295 0.000002113 0.000000567 18 6 0.000000163 -0.000001434 -0.000001562 19 6 0.000000138 -0.000000153 0.000000098 20 6 -0.000000325 0.000002560 0.000000520 21 6 0.000000359 -0.000001410 0.000003708 22 6 0.000000441 -0.000002920 -0.000002003 23 6 -0.000000399 0.000001430 0.000000159 24 6 -0.000000027 -0.000000644 -0.000001395 25 6 -0.000000077 0.000000617 0.000005070 26 6 0.000000275 -0.000001590 -0.000001716 27 6 -0.000000112 0.000000810 -0.000000706 28 6 0.000000236 -0.000000885 -0.000001481 29 6 -0.000000367 0.000001466 -0.000000424 30 6 -0.000000143 0.000000591 -0.000000766 31 6 -0.000000242 0.000001163 -0.000000518 32 1 0.000000211 -0.000001232 -0.000002022 33 1 0.000000249 -0.000001372 0.000001496 34 1 0.000000382 -0.000002347 0.000000946 35 1 -0.000000323 0.000001978 -0.000002513 36 1 -0.000000257 0.000001581 -0.000002772 37 1 -0.000000165 0.000000635 -0.000004025 38 1 -0.000000315 0.000001567 0.000001723 39 1 -0.000000487 0.000002984 0.000000660 40 1 0.000000129 -0.000001072 -0.000000246 41 1 -0.000000602 0.000003758 0.000000739 42 1 0.000000480 -0.000002628 0.000003381 43 1 0.000000593 -0.000003923 -0.000002061 44 1 -0.000000131 0.000001428 0.000005960 45 1 0.000000420 -0.000002811 -0.000002300 46 1 -0.000000219 0.000001530 -0.000000343 47 1 0.000000215 -0.000001635 -0.000001851 48 1 -0.000000431 0.000002737 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000085 Search for a local minimum. Step number 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 79 110 157 DE= -1.09D-11 DEPred=-1.01D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00026 0.00314 0.00428 0.00498 0.00580 Eigenvalues --- 0.00725 0.01081 0.01216 0.01493 0.01604 Eigenvalues --- 0.01853 0.01950 0.02044 0.02100 0.02143 Eigenvalues --- 0.02156 0.02172 0.02199 0.02204 0.02209 Eigenvalues --- 0.02213 0.02232 0.02250 0.02253 0.02278 Eigenvalues --- 0.02284 0.02293 0.02325 0.02369 0.02501 Eigenvalues --- 0.02565 0.02762 0.03467 0.04117 0.04767 Eigenvalues --- 0.04995 0.05140 0.05538 0.05615 0.05645 Eigenvalues --- 0.05734 0.06016 0.06713 0.06935 0.07247 Eigenvalues --- 0.07821 0.08499 0.08901 0.09346 0.12382 Eigenvalues --- 0.14559 0.14871 0.15374 0.15850 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16032 0.16131 0.16177 0.16434 0.17073 Eigenvalues --- 0.17842 0.19400 0.21979 0.22126 0.22722 Eigenvalues --- 0.22989 0.23166 0.23305 0.24007 0.24265 Eigenvalues --- 0.24619 0.24874 0.24952 0.25068 0.25243 Eigenvalues --- 0.25944 0.26156 0.26705 0.27553 0.28121 Eigenvalues --- 0.29020 0.29676 0.30155 0.31595 0.32294 Eigenvalues --- 0.32764 0.33810 0.34328 0.34522 0.34539 Eigenvalues --- 0.34592 0.34698 0.34792 0.35194 0.35479 Eigenvalues --- 0.35495 0.35530 0.35629 0.35678 0.35734 Eigenvalues --- 0.35790 0.36066 0.36196 0.36421 0.36492 Eigenvalues --- 0.39414 0.40854 0.42080 0.42644 0.43087 Eigenvalues --- 0.43568 0.44363 0.46023 0.46275 0.46713 Eigenvalues --- 0.47133 0.47600 0.47722 0.47896 0.48194 Eigenvalues --- 0.49378 0.49535 0.50219 0.52220 0.52589 Eigenvalues --- 0.53498 0.54795 0.56088 0.60327 0.64166 Eigenvalues --- 0.65572 0.84583 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.77602253D-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: 0.12972 0.87028 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 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 -0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 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0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.310367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705512 2.595685 2 9 0 -3.549861 -0.990158 1.769160 3 9 0 -6.992502 -0.954785 -1.395904 4 8 0 -0.814897 0.233621 -1.268202 5 7 0 -2.115235 2.018407 0.699912 6 7 0 1.554686 -1.054355 0.250360 7 7 0 -1.846394 2.725122 -0.422535 8 7 0 -3.654835 3.571686 0.625273 9 7 0 8.629501 0.996561 -1.668692 10 6 0 -1.513366 -0.223569 -0.136420 11 6 0 -0.879277 -1.582867 0.286741 12 6 0 -1.363361 0.816527 1.001562 13 6 0 -2.998600 -0.432827 -0.467604 14 6 0 -0.818245 -2.562395 -0.889787 15 6 0 0.488382 -1.411226 0.896974 16 6 0 -3.943181 -0.800846 0.488939 17 6 0 -3.470804 -0.251702 -1.767521 18 6 0 2.657455 -0.985958 1.075777 19 6 0 -5.286567 -0.982339 0.210831 20 6 0 -4.810219 -0.423480 -2.099744 21 6 0 -3.199296 2.529222 1.301097 22 6 0 2.415494 -1.303170 2.383779 23 6 0 -5.696056 -0.785863 -1.098649 24 6 0 3.952199 -0.574303 0.499653 25 6 0 -2.796632 3.644122 -0.421148 26 6 0 5.150545 -0.725473 1.208357 27 6 0 3.987706 -0.017300 -0.784477 28 6 0 6.355416 -0.321132 0.656545 29 6 0 5.187312 0.388532 -1.347610 30 6 0 6.376842 0.239154 -0.626065 31 6 0 7.622653 0.657797 -1.202989 32 1 0 -1.531806 -1.999884 1.058734 33 1 0 -0.308660 1.079700 1.102048 34 1 0 -1.729323 0.428584 1.951061 35 1 0 -0.158112 -2.178112 -1.668086 36 1 0 -1.813806 -2.713984 -1.313578 37 1 0 -0.436513 -3.528265 -0.550800 38 1 0 -1.009724 1.181093 -1.368024 39 1 0 -2.757254 0.025072 -2.533753 40 1 0 -5.983809 -1.264711 0.989145 41 1 0 -5.164374 -0.280461 -3.113272 42 1 0 -3.607953 2.119666 2.213450 43 1 0 3.100202 -1.310065 3.218785 44 1 0 -2.865161 4.390459 -1.199285 45 1 0 5.151552 -1.173536 2.195771 46 1 0 3.060979 0.095148 -1.334472 47 1 0 7.278857 -0.442894 1.211021 48 1 0 5.206634 0.821516 -2.341272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601449 4.266524 6.292171 0.000000 5 N 5.072897 3.500415 6.084410 2.958008 0.000000 6 N 2.560173 5.326094 8.704856 3.095131 4.807523 7 N 5.961434 4.637740 6.400906 2.826078 1.353370 8 N 7.157582 4.704244 5.976129 4.774219 2.188291 9 N 9.348761 12.810259 15.745766 9.483624 11.050059 10 C 3.851405 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111413 6.371602 2.391991 3.829814 12 C 3.662628 2.938384 6.369664 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855167 14 C 3.921326 4.123549 6.400158 2.821509 5.019270 15 C 1.745436 4.152760 7.837682 3.015302 4.310457 16 C 5.233179 1.352592 3.588132 3.734143 3.366612 17 C 6.249747 3.613817 3.610372 2.745669 3.616516 18 C 2.534641 6.245925 9.961519 4.363352 5.652084 19 C 6.540920 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589535 21 C 5.940783 3.567633 5.813822 4.190040 1.340725 22 C 1.715843 6.005098 10.144840 5.112154 5.864792 23 C 7.495831 3.587786 1.340772 4.989369 4.890913 24 C 3.982048 7.620072 11.114153 5.148132 6.601212 25 C 7.097651 5.180864 6.301224 4.034388 2.089026 26 C 4.706721 8.722479 12.421287 6.529909 7.783248 27 C 4.968617 8.017633 11.037105 4.833420 6.602530 28 C 6.080643 9.989997 13.519652 7.444850 8.787904 29 C 6.287034 9.378339 12.253763 6.004733 7.757321 30 C 6.760106 10.285317 13.444609 7.220352 8.777205 31 C 8.191298 11.677949 14.705114 8.448457 10.014926 32 H 2.775942 2.365756 6.077556 3.304109 4.076248 33 H 3.336546 3.903170 7.419747 2.567140 2.075234 34 H 3.342401 2.315227 6.388813 3.352288 2.059572 35 H 4.387240 4.972912 6.948345 2.531350 5.200819 36 H 4.788424 3.935574 5.469960 3.112596 5.151750 37 H 3.828427 4.638658 7.093518 3.848328 5.928571 38 H 5.213344 4.583508 6.352668 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852553 40 H 6.947503 2.570584 2.608060 5.835946 5.082164 41 H 8.350634 5.191191 2.597330 4.752527 5.396519 42 H 5.819440 3.141937 5.825363 4.845639 2.128205 43 H 2.452851 6.813744 11.103345 6.151749 6.680137 44 H 8.044361 6.183164 6.756126 4.635475 3.129852 45 H 4.440703 8.713795 12.665940 7.041145 8.076651 46 H 4.896773 7.383334 10.108344 3.878915 5.884796 47 H 6.781881 10.856895 14.516535 8.491942 9.724619 48 H 7.107956 9.841444 12.363976 6.144586 8.018174 6 7 8 9 10 6 N 0.000000 7 N 5.128799 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611966 10.690426 12.759250 0.000000 10 C 3.201991 2.981199 4.423802 10.330263 0.000000 11 C 2.490948 4.471818 5.864106 10.044601 1.558469 12 C 3.546760 2.429836 3.603241 10.345045 1.548969 13 C 4.651256 3.361882 4.202517 11.777032 1.536031 14 C 3.033961 5.406778 6.925937 10.125846 2.553597 15 C 1.297101 4.929672 6.486099 8.868929 2.546651 16 C 5.508877 4.202350 4.384149 12.882483 2.574552 17 C 5.474636 3.648175 4.514159 12.164920 2.548105 18 C 1.379164 6.025091 7.798723 6.864970 4.409809 19 C 6.841746 5.097177 4.855250 14.181170 3.864370 20 C 6.814177 4.637994 4.972121 13.521405 3.842375 21 C 6.045363 2.199915 1.323248 12.291832 3.533648 22 C 2.313953 6.501248 7.981570 7.766928 4.790917 23 C 7.380052 5.253955 5.111431 14.447268 4.328620 24 C 2.457777 6.735007 8.664408 5.389479 5.513620 25 C 6.438989 1.321936 1.355270 11.795018 4.084957 26 C 3.735790 7.970168 9.815309 4.831764 6.816748 27 C 2.840063 6.456671 8.560178 4.832805 5.542952 28 C 4.873358 8.815541 10.740584 3.509202 7.909238 29 C 4.222725 7.469166 9.602515 3.510193 6.836720 30 C 5.068972 8.593199 10.644537 2.595228 7.918917 31 C 6.470233 9.723466 11.790463 1.159907 9.240196 32 H 3.327750 4.961734 5.978088 10.939364 2.141034 33 H 2.958314 2.719631 4.199309 9.358131 2.164170 34 H 3.984496 3.304807 3.917192 10.987741 2.197616 35 H 2.806589 5.333235 7.109623 9.343484 2.828949 36 H 4.067801 5.511706 6.830680 11.088593 2.770944 37 H 3.275204 6.411636 7.883531 10.193936 3.500334 38 H 3.767305 1.994491 4.084701 9.645678 1.934833 39 H 5.244928 3.546432 4.833588 11.460816 2.712247 40 H 7.577530 5.918599 5.380266 15.024190 4.726070 41 H 7.553721 5.223274 5.576241 13.927978 4.711130 42 H 6.370320 3.227705 2.152409 12.887500 3.924275 43 H 3.356420 7.349201 8.728593 7.731824 5.807141 44 H 7.161181 2.101089 2.150113 11.994421 4.924052 45 H 4.091000 8.427711 10.126009 5.633784 7.124794 46 H 2.470216 5.641870 7.812111 5.650901 4.739361 47 H 5.836343 9.796685 11.662143 3.491277 8.897578 48 H 4.855119 7.553177 9.741123 3.492709 7.149265 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843067 4.491971 17 C 3.564829 3.640089 1.394835 3.625711 4.911128 18 C 3.672513 4.406975 5.888883 4.292911 2.217589 19 C 4.448664 4.387792 2.448884 4.865577 5.831362 20 C 4.742552 4.799640 2.438428 4.687730 6.166939 21 C 4.829149 2.528576 3.455766 6.032738 5.411969 22 C 3.915522 4.547900 6.180639 4.770634 2.436396 23 C 5.075025 5.074523 2.792690 5.195452 6.528465 24 C 4.940211 5.517382 7.019203 5.351653 3.585573 25 C 5.612377 3.474717 4.082213 6.531041 6.171330 26 C 6.159809 6.697127 8.324846 6.588091 4.722603 27 C 5.223603 5.702554 7.005822 5.439279 4.124994 28 C 7.353197 7.809791 9.421985 7.673058 5.972286 29 C 6.584908 6.972310 8.273947 6.707032 5.509739 30 C 7.536858 7.930528 9.400829 7.725769 6.302171 31 C 8.917548 9.253847 10.702395 9.039717 7.719360 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623365 34 H 2.745628 1.089025 2.864094 4.224504 3.068260 35 H 2.166967 4.188975 3.543381 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778766 3.754285 39 H 3.750660 3.881725 2.129998 3.627308 4.936294 40 H 5.162446 5.067568 3.424270 5.647780 6.474506 41 H 5.623025 5.708147 3.422477 5.388873 7.022418 42 H 4.986645 2.864443 3.751611 6.271702 5.565992 43 H 4.950510 5.418660 7.180140 5.814028 3.496090 44 H 6.467815 4.457815 4.880292 7.254504 7.021403 45 H 6.338994 6.915966 8.606231 6.862075 4.846496 46 H 4.579266 5.054921 6.143998 4.723203 3.723811 47 H 8.289088 8.736015 10.413646 8.629527 6.866356 48 H 7.051654 7.371527 8.509399 7.060937 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795516 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507465 4.150141 6.834383 4.228054 4.783225 22 C 6.653983 7.279243 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898636 7.768212 1.475717 9.252281 9.141093 25 C 4.679805 4.176683 7.309275 5.291816 4.839174 26 C 9.122450 9.132796 2.510165 10.487819 10.500074 27 C 8.070594 7.526665 2.483629 9.377317 8.904964 28 C 10.311126 10.121043 3.780564 11.669260 11.501261 29 C 9.389005 8.691903 3.763270 10.677554 10.058613 30 C 10.432052 9.925723 4.269778 11.757021 11.303147 31 C 11.779591 11.144983 5.705076 13.089572 12.511979 32 H 2.752651 3.847540 4.310249 3.981529 4.817575 33 H 4.137886 4.472831 3.614619 5.461304 5.724951 34 H 2.924117 4.162138 4.691575 4.203937 5.160131 35 H 4.569066 3.833388 4.108216 5.591176 4.990707 36 H 3.382810 3.002422 5.356049 4.169231 3.852656 37 H 4.562520 4.628519 4.322236 5.530357 5.582851 38 H 3.997694 2.875659 4.910853 5.046247 4.189729 39 H 3.350407 1.082991 6.585588 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900948 3.399592 1.083106 42 H 3.408182 4.635766 7.084811 4.055941 5.149434 43 H 7.571037 8.316339 2.212137 8.915890 9.573273 44 H 5.564339 4.715863 8.036234 6.059587 5.269544 45 H 9.261012 9.534279 2.740455 10.626895 10.874324 46 H 7.292865 6.555304 2.672250 8.557480 7.925299 47 H 11.250941 11.156320 4.655166 12.616706 12.534245 48 H 9.713973 8.762358 4.630497 10.948717 10.096816 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793994 8.842633 0.000000 24 C 7.836967 2.538236 9.782032 0.000000 25 C 2.090758 7.714245 5.337643 8.011848 0.000000 26 C 8.962225 3.032467 11.089395 1.400410 9.214460 27 C 7.904896 3.763398 9.719292 1.400180 7.717853 28 C 9.991621 4.412565 12.187479 2.421604 10.032181 29 C 9.051706 4.946524 10.949378 2.421763 8.671826 30 C 10.032984 5.208667 12.125545 2.794253 9.787156 31 C 11.264424 6.620030 13.397128 4.229573 10.866964 32 H 4.832397 4.221650 4.844494 5.693783 5.970313 33 H 3.239832 3.839521 6.111254 4.610154 3.884121 34 H 2.644985 4.512841 5.148842 5.949123 4.135965 35 H 6.342226 4.879200 5.738591 4.915888 6.512684 36 H 6.020574 5.792048 4.340013 6.411930 6.495221 37 H 6.910545 4.657977 5.956819 5.393528 7.551828 38 H 3.706196 5.655060 5.089517 5.584828 3.186869 39 H 4.601331 7.259729 3.369525 7.387663 4.190725 40 H 4.716435 8.514387 2.161245 9.971987 6.020272 41 H 5.589500 9.419018 2.144021 9.810783 5.315646 42 H 1.080335 6.930132 4.875681 8.206733 3.150129 43 H 7.622422 1.079864 9.812705 2.942944 8.518552 44 H 3.134926 8.552256 5.900712 8.603002 1.080376 45 H 9.178645 2.745572 11.343460 2.162023 9.655658 46 H 7.215398 4.024591 8.804399 2.146265 6.909485 47 H 10.891891 5.076194 13.183344 3.404404 10.994688 48 H 9.318947 5.884800 11.090375 3.404816 8.700934 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147607 8.073923 7.526059 8.390385 33 H 5.750902 4.818832 6.824274 6.056752 6.956207 34 H 7.015415 6.353456 8.221974 7.663072 8.508077 35 H 6.210147 4.757907 7.160889 5.938344 7.045184 36 H 7.669192 6.419469 8.737466 7.657833 8.733865 37 H 6.493497 5.652893 7.607476 6.899537 7.785944 38 H 6.944181 5.172134 7.784654 6.247545 7.483255 39 H 8.780660 6.968231 9.661191 8.040843 9.333638 40 H 11.149560 10.204552 12.379719 11.532024 12.556122 41 H 11.192501 9.447386 12.121004 10.522476 11.817608 42 H 9.263710 8.440866 10.375460 9.645448 10.549659 43 H 2.930440 4.299420 4.259047 5.300304 5.283874 44 H 9.809233 8.158565 10.519612 8.993316 10.147735 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270242 3.313880 0.000000 34 H 9.872184 2.594748 1.778499 0.000000 35 H 8.294516 3.058488 4.278977 4.728826 0.000000 36 H 10.021371 2.493457 4.742653 4.532189 1.775994 37 H 9.104868 2.475120 4.897101 4.856678 1.774472 38 H 8.649797 4.034890 2.569636 3.478565 3.478438 39 H 10.483975 4.302108 4.508537 4.618768 3.515527 40 H 13.915362 4.512832 6.141363 4.679015 6.467915 41 H 12.962930 5.792893 6.572437 6.160339 5.545475 42 H 11.829439 4.755465 3.633467 2.541231 6.740817 43 H 6.623981 5.157244 4.670320 5.287187 5.937308 44 H 11.132251 6.907457 4.774197 5.187606 7.119973 45 H 4.583850 6.829567 6.007264 7.069167 6.643125 46 H 4.598123 5.586614 4.273223 5.818324 3.954941 47 H 2.675286 8.948475 7.739547 9.080444 8.161419 48 H 2.675750 8.057724 6.507041 8.166151 6.183159 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143461 4.684458 2.397743 0.000000 40 H 4.979142 6.186081 6.023266 4.948233 0.000000 41 H 4.515224 6.282290 4.737420 2.494678 4.297680 42 H 6.246844 7.042601 4.523126 5.258036 4.312496 43 H 6.830869 5.624815 6.643506 8.317696 9.353749 44 H 7.182724 8.308132 3.710950 4.566077 6.818808 45 H 7.950140 6.656942 7.497082 9.292700 11.200917 46 H 5.626294 5.096637 4.213196 5.940961 9.436980 47 H 9.706079 8.494143 8.831160 10.722213 13.289956 48 H 7.927326 7.346530 6.302350 8.005928 11.860440 41 42 43 44 45 41 H 0.000000 42 H 6.046240 0.000000 43 H 10.462230 7.600862 0.000000 44 H 5.546821 4.165933 9.359534 0.000000 45 H 11.636230 9.358121 2.296353 10.332092 0.000000 46 H 8.423873 7.820554 4.765323 7.320321 4.294493 47 H 13.174213 11.229168 4.716382 11.492257 2.455402 48 H 10.457922 10.006380 6.316243 8.899178 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833539 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688090581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266809930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1648 1489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000464 -0.000003108 -0.000002043 2 9 0.000000317 -0.000002114 -0.000000374 3 9 -0.000000243 0.000001751 0.000000310 4 8 -0.000000197 0.000001490 0.000000578 5 7 0.000000299 -0.000000914 0.000002852 6 7 0.000000089 -0.000000404 -0.000001478 7 7 -0.000000032 0.000000572 0.000003908 8 7 0.000000082 -0.000000676 0.000004957 9 7 -0.000000211 0.000001803 -0.000000407 10 6 -0.000000044 0.000000178 0.000000101 11 6 -0.000000006 -0.000000383 -0.000001581 12 6 0.000000225 -0.000001164 0.000001389 13 6 -0.000000113 0.000000590 0.000000122 14 6 -0.000000215 0.000001042 -0.000002804 15 6 0.000000124 -0.000001090 -0.000001692 16 6 0.000000072 -0.000000525 -0.000000151 17 6 -0.000000312 0.000002183 0.000000553 18 6 0.000000158 -0.000001395 -0.000001575 19 6 0.000000102 -0.000000226 0.000000013 20 6 -0.000000381 0.000002598 0.000000527 21 6 0.000000345 -0.000001540 0.000003698 22 6 0.000000435 -0.000002899 -0.000001930 23 6 -0.000000296 0.000001397 0.000000216 24 6 0.000000035 -0.000000656 -0.000001356 25 6 -0.000000023 0.000000567 0.000005020 26 6 0.000000288 -0.000001533 -0.000001706 27 6 -0.000000119 0.000000827 -0.000000730 28 6 0.000000189 -0.000000853 -0.000001576 29 6 -0.000000207 0.000001421 -0.000000395 30 6 -0.000000052 0.000000594 -0.000000839 31 6 -0.000000447 0.000001195 -0.000000451 32 1 0.000000199 -0.000001251 -0.000002015 33 1 0.000000230 -0.000001356 0.000001474 34 1 0.000000393 -0.000002340 0.000000943 35 1 -0.000000339 0.000001976 -0.000002492 36 1 -0.000000277 0.000001575 -0.000002782 37 1 -0.000000163 0.000000639 -0.000004030 38 1 -0.000000262 0.000001591 0.000001720 39 1 -0.000000494 0.000003070 0.000000672 40 1 0.000000157 -0.000001126 -0.000000260 41 1 -0.000000606 0.000003807 0.000000757 42 1 0.000000449 -0.000002638 0.000003344 43 1 0.000000601 -0.000003924 -0.000002052 44 1 -0.000000136 0.000001451 0.000005938 45 1 0.000000401 -0.000002749 -0.000002266 46 1 -0.000000241 0.000001503 -0.000000360 47 1 0.000000199 -0.000001612 -0.000001828 48 1 -0.000000436 0.000002656 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000001625 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 0.000000070 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 110 158 DE= 1.46D-11 DEPred=-2.31D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00027 0.00294 0.00317 0.00443 0.00519 Eigenvalues --- 0.00653 0.01081 0.01216 0.01488 0.01594 Eigenvalues --- 0.01853 0.01936 0.02042 0.02100 0.02143 Eigenvalues --- 0.02157 0.02172 0.02199 0.02204 0.02209 Eigenvalues --- 0.02213 0.02231 0.02251 0.02253 0.02273 Eigenvalues --- 0.02280 0.02286 0.02319 0.02380 0.02502 Eigenvalues --- 0.02556 0.02757 0.03462 0.04102 0.04765 Eigenvalues --- 0.04988 0.05140 0.05538 0.05615 0.05645 Eigenvalues --- 0.05735 0.06010 0.06698 0.06883 0.07237 Eigenvalues --- 0.07822 0.08573 0.08899 0.09346 0.12389 Eigenvalues --- 0.14581 0.14949 0.15374 0.15850 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16033 0.16133 0.16177 0.16436 0.17075 Eigenvalues --- 0.17840 0.19428 0.21982 0.22126 0.22723 Eigenvalues --- 0.22990 0.23154 0.23309 0.24010 0.24280 Eigenvalues --- 0.24619 0.24869 0.24944 0.25057 0.25241 Eigenvalues --- 0.25944 0.26160 0.26708 0.27551 0.28132 Eigenvalues --- 0.29025 0.29674 0.30164 0.31598 0.32298 Eigenvalues --- 0.32775 0.33809 0.34334 0.34522 0.34539 Eigenvalues --- 0.34594 0.34700 0.34792 0.35195 0.35479 Eigenvalues --- 0.35495 0.35531 0.35629 0.35678 0.35734 Eigenvalues --- 0.35794 0.36066 0.36201 0.36421 0.36504 Eigenvalues --- 0.39414 0.40856 0.42080 0.42643 0.43099 Eigenvalues --- 0.43567 0.44364 0.46028 0.46276 0.46713 Eigenvalues --- 0.47138 0.47604 0.47729 0.47898 0.48219 Eigenvalues --- 0.49392 0.49562 0.50223 0.52220 0.52591 Eigenvalues --- 0.53506 0.54819 0.56091 0.60386 0.64172 Eigenvalues --- 0.65601 0.89369 1.30512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.23562324D-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: 0.48068 0.51932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 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-3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.458047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705514 2.595689 2 9 0 -3.549867 -0.990146 1.769162 3 9 0 -6.992501 -0.954782 -1.395909 4 8 0 -0.814895 0.233613 -1.268200 5 7 0 -2.115229 2.018405 0.699910 6 7 0 1.554683 -1.054361 0.250362 7 7 0 -1.846384 2.725119 -0.422537 8 7 0 -3.654821 3.571693 0.625270 9 7 0 8.629489 0.996581 -1.668693 10 6 0 -1.513366 -0.223574 -0.136419 11 6 0 -0.879279 -1.582872 0.286745 12 6 0 -1.363359 0.816524 1.001562 13 6 0 -2.998600 -0.432829 -0.467604 14 6 0 -0.818248 -2.562402 -0.889781 15 6 0 0.488380 -1.411231 0.896977 16 6 0 -3.943183 -0.800840 0.488939 17 6 0 -3.470800 -0.251711 -1.767523 18 6 0 2.657453 -0.985962 1.075778 19 6 0 -5.286570 -0.982331 0.210829 20 6 0 -4.810215 -0.423487 -2.099748 21 6 0 -3.199287 2.529226 1.301094 22 6 0 2.415493 -1.303172 2.383781 23 6 0 -5.696055 -0.785862 -1.098652 24 6 0 3.952196 -0.574304 0.499653 25 6 0 -2.796617 3.644125 -0.421150 26 6 0 5.150545 -0.725486 1.208349 27 6 0 3.987698 -0.017285 -0.784470 28 6 0 6.355414 -0.321140 0.656537 29 6 0 5.187302 0.388552 -1.347603 30 6 0 6.376835 0.239163 -0.626066 31 6 0 7.622643 0.657811 -1.202989 32 1 0 -1.531809 -1.999886 1.058739 33 1 0 -0.308657 1.079694 1.102049 34 1 0 -1.729324 0.428583 1.951060 35 1 0 -0.158115 -2.178122 -1.668081 36 1 0 -1.813809 -2.713992 -1.313571 37 1 0 -0.436517 -3.528273 -0.550792 38 1 0 -1.009720 1.181084 -1.368025 39 1 0 -2.757248 0.025056 -2.533755 40 1 0 -5.983814 -1.264697 0.989144 41 1 0 -5.164367 -0.280474 -3.113278 42 1 0 -3.607947 2.119673 2.213447 43 1 0 3.100202 -1.310063 3.218786 44 1 0 -2.865141 4.390462 -1.199287 45 1 0 5.151555 -1.173563 2.195757 46 1 0 3.060968 0.095172 -1.334459 47 1 0 7.278858 -0.442911 1.211007 48 1 0 5.206621 0.821549 -2.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601447 4.266525 6.292171 0.000000 5 N 5.072896 3.500410 6.084413 2.958007 0.000000 6 N 2.560173 5.326097 8.704854 3.095127 4.807519 7 N 5.961432 4.637736 6.400910 2.826078 1.353370 8 N 7.157582 4.704241 5.976141 4.774221 2.188291 9 N 9.348761 12.810256 15.745756 9.483612 11.050040 10 C 3.851405 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662627 2.938381 6.369665 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855168 14 C 3.921326 4.123555 6.400157 2.821510 5.019270 15 C 1.745436 4.152765 7.837682 3.015300 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249746 3.613817 3.610372 2.745669 3.616521 18 C 2.534641 6.245929 9.961518 4.363347 5.652079 19 C 6.540925 2.333366 2.343623 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589540 21 C 5.940783 3.567629 5.813830 4.190041 1.340725 22 C 1.715843 6.005103 10.144841 5.112150 5.864788 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620073 11.114149 5.148124 6.601203 25 C 7.097649 5.180861 6.301234 4.034390 2.089026 26 C 4.706722 8.722484 12.421284 6.529903 7.783246 27 C 4.968616 8.017629 11.037098 4.833408 6.602509 28 C 6.080643 9.990000 13.519648 7.444843 8.787897 29 C 6.287032 9.378334 12.253754 6.004721 7.757299 30 C 6.760105 10.285316 13.444602 7.220342 8.777189 31 C 8.191297 11.677947 14.705106 8.448446 10.014909 32 H 2.775943 2.365763 6.077558 3.304109 4.076249 33 H 3.336543 3.903168 7.419748 2.567141 2.075234 34 H 3.342402 2.315223 6.388814 3.352288 2.059571 35 H 4.387240 4.972917 6.948343 2.531349 5.200818 36 H 4.788424 3.935579 5.469959 3.112598 5.151751 37 H 3.828427 4.638666 7.093518 3.848328 5.928572 38 H 5.213343 4.583506 6.352666 0.972432 2.489901 39 H 6.456328 4.491545 4.493567 2.327630 3.852560 40 H 6.947509 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597330 4.752527 5.396526 42 H 5.819441 3.141932 5.825370 4.845640 2.128205 43 H 2.452851 6.813749 11.103347 6.151745 6.680132 44 H 8.044358 6.183162 6.756138 4.635477 3.129852 45 H 4.440704 8.713804 12.665940 7.041141 8.076656 46 H 4.896771 7.383327 10.108334 3.878900 5.884768 47 H 6.781882 10.856900 14.516532 8.491936 9.724616 48 H 7.107954 9.841437 12.363964 6.144572 8.018146 6 7 8 9 10 6 N 0.000000 7 N 5.128794 0.000000 8 N 6.977096 2.255001 0.000000 9 N 7.611965 10.690401 12.759222 0.000000 10 C 3.201989 2.981201 4.423805 10.330254 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546757 2.429837 3.603241 10.345033 1.548969 13 C 4.651254 3.361885 4.202523 11.777024 1.536031 14 C 3.033961 5.406780 6.925941 10.125849 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508877 4.202350 4.384152 12.882476 2.574553 17 C 5.474631 3.648182 4.514171 12.164909 2.548105 18 C 1.379164 6.025083 7.798716 6.864970 4.409806 19 C 6.841746 5.097178 4.855255 14.181163 3.864371 20 C 6.814173 4.638001 4.972135 13.521393 3.842375 21 C 6.045359 2.199915 1.323249 12.291810 3.533650 22 C 2.313953 6.501242 7.981565 7.766927 4.790916 23 C 7.380050 5.253959 5.111441 14.447258 4.328620 24 C 2.457777 6.734995 8.664396 5.389479 5.513616 25 C 6.438984 1.321936 1.355270 11.794988 4.084960 26 C 3.735789 7.970162 9.815304 4.831764 6.816746 27 C 2.840064 6.456647 8.560153 4.832805 5.542944 28 C 4.873357 8.815531 10.740574 3.509202 7.909235 29 C 4.222725 7.469139 9.602487 3.510193 6.836711 30 C 5.068972 8.593179 10.644515 2.595228 7.918911 31 C 6.470232 9.723443 11.790438 1.159907 9.240188 32 H 3.327751 4.961735 5.978091 10.939364 2.141034 33 H 2.958310 2.719631 4.199308 9.358118 2.164170 34 H 3.984495 3.304807 3.917192 10.987732 2.197616 35 H 2.806589 5.333236 7.109626 9.343486 2.828949 36 H 4.067800 5.511709 6.830686 11.088595 2.770945 37 H 3.275205 6.411637 7.883534 10.193943 3.500334 38 H 3.767301 1.994492 4.084702 9.645663 1.934833 39 H 5.244921 3.546443 4.833603 11.460802 2.712247 40 H 7.577531 5.918598 5.380268 15.024184 4.726070 41 H 7.553715 5.223283 5.576259 13.927964 4.711129 42 H 6.370317 3.227705 2.152409 12.887482 3.924276 43 H 3.356420 7.349194 8.728585 7.731822 5.807139 44 H 7.161175 2.101088 2.150113 11.994386 4.924055 45 H 4.090997 8.427713 10.126013 5.633784 7.124794 46 H 2.470218 5.641838 7.812078 5.650901 4.739349 47 H 5.836341 9.796679 11.662137 3.491277 8.897576 48 H 4.855120 7.553142 9.741085 3.492709 7.149253 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843070 4.491974 17 C 3.564827 3.640091 1.394835 3.625708 4.911126 18 C 3.672512 4.406971 5.888881 4.292911 2.217589 19 C 4.448666 4.387792 2.448884 4.865580 5.831364 20 C 4.742550 4.799642 2.438428 4.687726 6.166937 21 C 4.829150 2.528576 3.455770 6.032741 5.411969 22 C 3.915522 4.547897 6.180639 4.770634 2.436396 23 C 5.075025 5.074524 2.792690 5.195452 6.528466 24 C 4.940211 5.517376 7.019199 5.351654 3.585572 25 C 5.612379 3.474717 4.082219 6.531044 6.171328 26 C 6.159808 6.697126 8.324844 6.588088 4.722603 27 C 5.223603 5.702540 7.005814 5.439286 4.124994 28 C 7.353196 7.809787 9.421982 7.673056 5.972286 29 C 6.584907 6.972295 8.273938 6.707038 5.509739 30 C 7.536857 7.930518 9.400822 7.725771 6.302171 31 C 8.917547 9.253836 10.702387 9.039719 7.719359 32 H 1.093467 2.822023 2.633794 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623362 34 H 2.745628 1.089025 2.864093 4.224504 3.068260 35 H 2.166967 4.188975 3.543380 1.090504 2.754197 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754283 39 H 3.750656 3.881728 2.129997 3.627301 4.936289 40 H 5.162449 5.067567 3.424270 5.647784 6.474509 41 H 5.623023 5.708149 3.422477 5.388867 7.022415 42 H 4.986647 2.864443 3.751614 6.271704 5.565992 43 H 4.950511 5.418657 7.180139 5.814029 3.496090 44 H 6.467817 4.457815 4.880298 7.254508 7.021402 45 H 6.338992 6.915971 8.606231 6.862068 4.846495 46 H 4.579266 5.054900 6.143988 4.723215 3.723811 47 H 8.289087 8.736015 10.413643 8.629523 6.866356 48 H 7.051654 7.371507 8.509388 7.060946 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795511 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507466 4.150150 6.834378 4.228057 4.783235 22 C 6.653986 7.279240 1.367493 8.009147 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898635 7.768205 1.475717 9.252280 9.141087 25 C 4.679807 4.176695 7.309266 5.291820 4.839188 26 C 9.122451 9.132790 2.510165 10.487820 10.500069 27 C 8.070589 7.526655 2.483628 9.377311 8.904955 28 C 10.311125 10.121036 3.780564 11.669259 11.501254 29 C 9.388999 8.691892 3.763270 10.677547 10.058602 30 C 10.432047 9.925714 4.269778 11.757017 11.303138 31 C 11.779585 11.144973 5.705075 13.089566 12.511968 32 H 2.752655 3.847540 4.310249 3.981532 4.817575 33 H 4.137885 4.472833 3.614614 5.461303 5.724953 34 H 2.924115 4.162139 4.691575 4.203936 5.160132 35 H 4.569068 3.833383 4.108216 5.591177 4.990702 36 H 3.382814 3.002419 5.356049 4.169234 3.852653 37 H 4.562525 4.628516 4.322237 5.530361 5.582848 38 H 3.997692 2.875659 4.910848 5.046245 4.189729 39 H 3.350407 1.082991 6.585581 3.865882 2.145746 40 H 2.151637 3.865306 8.646196 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408182 4.635773 7.084807 4.055944 5.149443 43 H 7.571040 8.316337 2.212137 8.915893 9.573271 44 H 5.564342 4.715876 8.036225 6.059592 5.269559 45 H 9.261016 9.534275 2.740454 10.626898 10.874320 46 H 7.292856 6.555293 2.672250 8.557471 7.925288 47 H 11.250942 11.156314 4.655166 12.616707 12.534239 48 H 9.713963 8.762345 4.630497 10.948707 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794001 8.842633 0.000000 24 C 7.836958 2.538235 9.782028 0.000000 25 C 2.090758 7.714238 5.337652 8.011834 0.000000 26 C 8.962223 3.032469 11.089392 1.400410 9.214453 27 C 7.904875 3.763396 9.719284 1.400180 7.717826 28 C 9.991614 4.412565 12.187475 2.421604 10.032168 29 C 9.051682 4.946522 10.949369 2.421763 8.671795 30 C 10.032968 5.208666 12.125538 2.794252 9.787133 31 C 11.264404 6.620029 13.397119 4.229573 10.866937 32 H 4.832399 4.221651 4.844496 5.693783 5.970316 33 H 3.239831 3.839515 6.111255 4.610147 3.884120 34 H 2.644985 4.512841 5.148842 5.949120 4.135965 35 H 6.342228 4.879199 5.738589 4.915889 6.512686 36 H 6.020578 5.792049 4.340013 6.411931 6.495227 37 H 6.910548 4.657978 5.956820 5.393530 7.551832 38 H 3.706196 5.655057 5.089516 5.584820 3.186870 39 H 4.601341 7.259725 3.369525 7.387654 4.190741 40 H 4.716435 8.514391 2.161245 9.971987 6.020273 41 H 5.589511 9.419016 2.144021 9.810776 5.315662 42 H 1.080335 6.930130 4.875687 8.206726 3.150129 43 H 7.622417 1.079864 9.812706 2.942944 8.518544 44 H 3.134926 8.552248 5.900723 8.602986 1.080376 45 H 9.178651 2.745576 11.343460 2.162023 9.655659 46 H 7.215369 4.024588 8.804390 2.146265 6.909450 47 H 10.891888 5.076195 13.183341 3.404404 10.994680 48 H 9.318916 5.884797 11.090364 3.404816 8.700895 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526059 8.390384 33 H 5.750900 4.818815 6.824270 6.056735 6.956197 34 H 7.015418 6.353445 8.221974 7.663061 8.508071 35 H 6.210143 4.757914 7.160887 5.938350 7.045185 36 H 7.669189 6.419475 8.737464 7.657838 8.733867 37 H 6.493493 5.652903 7.607475 6.899548 7.785949 38 H 6.944176 5.172119 7.784647 6.247528 7.483242 39 H 8.780652 6.968219 9.661181 8.040830 9.333627 40 H 11.149563 10.204548 12.379720 11.532018 12.556119 41 H 11.192493 9.447376 12.120995 10.522464 11.817597 42 H 9.263710 8.440848 10.375456 9.645427 10.549645 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809223 8.158536 10.519596 8.993282 10.147708 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270230 3.313878 0.000000 34 H 9.872177 2.594747 1.778499 0.000000 35 H 8.294518 3.058488 4.278977 4.728826 0.000000 36 H 10.021373 2.493457 4.742653 4.532189 1.775994 37 H 9.104874 2.475120 4.897100 4.856678 1.774472 38 H 8.649784 4.034890 2.569638 3.478565 3.478438 39 H 10.483962 4.302105 4.508540 4.618769 3.515519 40 H 13.915357 4.512837 6.141362 4.679013 6.467917 41 H 12.962917 5.792891 6.572440 6.160341 5.545468 42 H 11.829422 4.755467 3.633466 2.541231 6.740818 43 H 6.623979 5.157246 4.670314 5.287187 5.937308 44 H 11.132220 6.907461 4.774196 5.187606 7.119975 45 H 4.583851 6.829566 6.007269 7.069176 6.643116 46 H 4.598123 5.586615 4.273199 5.818307 3.954954 47 H 2.675286 8.948474 7.739546 9.080447 8.161414 48 H 2.675750 8.057724 6.507020 8.166135 6.183169 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813987 0.000000 39 H 3.143455 4.684451 2.397745 0.000000 40 H 4.979146 6.186088 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737420 2.494678 4.297680 42 H 6.246847 7.042604 4.523126 5.258045 4.312496 43 H 6.830870 5.624816 6.643502 8.317692 9.353754 44 H 7.182731 8.308136 3.710952 4.566094 6.818811 45 H 7.950132 6.656932 7.497081 9.292693 11.200923 46 H 5.626303 5.096654 4.213174 5.940948 9.436973 47 H 9.706075 8.494139 8.831155 10.722203 13.289959 48 H 7.927334 7.346545 6.302329 8.005914 11.860432 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462227 7.600859 0.000000 44 H 5.546841 4.165933 9.359523 0.000000 45 H 11.636224 9.358129 2.296360 10.332091 0.000000 46 H 8.423862 7.820528 4.765319 7.320284 4.294493 47 H 13.174205 11.229169 4.716385 11.492246 2.455402 48 H 10.457909 10.006352 6.316239 8.899134 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2690422660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269142063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 1257. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000485 -0.000003178 -0.000002083 2 9 0.000000346 -0.000002100 -0.000000414 3 9 -0.000000276 0.000001776 0.000000315 4 8 -0.000000252 0.000001518 0.000000525 5 7 0.000000176 -0.000000757 0.000002980 6 7 0.000000023 -0.000000339 -0.000001444 7 7 0.000000037 0.000000548 0.000003706 8 7 0.000000188 -0.000000764 0.000005070 9 7 -0.000000315 0.000001752 -0.000000332 10 6 -0.000000021 0.000000153 0.000000154 11 6 0.000000034 -0.000000336 -0.000001616 12 6 0.000000201 -0.000001210 0.000001360 13 6 -0.000000057 0.000000577 0.000000190 14 6 -0.000000208 0.000001055 -0.000002788 15 6 0.000000163 -0.000001113 -0.000001669 16 6 0.000000048 -0.000000568 -0.000000067 17 6 -0.000000354 0.000002163 0.000000447 18 6 0.000000199 -0.000001342 -0.000001596 19 6 0.000000029 -0.000000208 -0.000000077 20 6 -0.000000437 0.000002592 0.000000537 21 6 0.000000251 -0.000001559 0.000003785 22 6 0.000000443 -0.000002930 -0.000001915 23 6 -0.000000196 0.000001370 0.000000262 24 6 0.000000111 -0.000000696 -0.000001326 25 6 -0.000000015 0.000000505 0.000004982 26 6 0.000000180 -0.000001528 -0.000001746 27 6 -0.000000146 0.000000781 -0.000000645 28 6 0.000000107 -0.000000937 -0.000001413 29 6 -0.000000284 0.000001459 -0.000000492 30 6 -0.000000169 0.000000567 -0.000000805 31 6 -0.000000078 0.000001357 -0.000000658 32 1 0.000000157 -0.000001268 -0.000001990 33 1 0.000000235 -0.000001341 0.000001442 34 1 0.000000401 -0.000002322 0.000000956 35 1 -0.000000355 0.000001970 -0.000002466 36 1 -0.000000306 0.000001576 -0.000002793 37 1 -0.000000166 0.000000642 -0.000004026 38 1 -0.000000219 0.000001630 0.000001705 39 1 -0.000000477 0.000003091 0.000000668 40 1 0.000000182 -0.000001115 -0.000000265 41 1 -0.000000594 0.000003809 0.000000773 42 1 0.000000483 -0.000002613 0.000003325 43 1 0.000000594 -0.000003954 -0.000002050 44 1 -0.000000143 0.000001457 0.000005892 45 1 0.000000404 -0.000002698 -0.000002277 46 1 -0.000000243 0.000001476 -0.000000385 47 1 0.000000242 -0.000001577 -0.000001806 48 1 -0.000000408 0.000002628 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005892 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000058 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 110 159 DE= -2.46D-11 DEPred=-1.46D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00026 0.00300 0.00317 0.00440 0.00520 Eigenvalues --- 0.00660 0.01082 0.01222 0.01488 0.01591 Eigenvalues --- 0.01854 0.01938 0.02042 0.02100 0.02143 Eigenvalues --- 0.02156 0.02172 0.02199 0.02204 0.02209 Eigenvalues --- 0.02213 0.02231 0.02250 0.02252 0.02274 Eigenvalues --- 0.02279 0.02286 0.02319 0.02374 0.02501 Eigenvalues --- 0.02558 0.02757 0.03460 0.04087 0.04773 Eigenvalues --- 0.04991 0.05151 0.05539 0.05614 0.05647 Eigenvalues --- 0.05739 0.06010 0.06698 0.06910 0.07245 Eigenvalues --- 0.07819 0.08573 0.08900 0.09347 0.12406 Eigenvalues --- 0.14579 0.14937 0.15374 0.15851 0.15991 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16032 0.16133 0.16177 0.16434 0.17071 Eigenvalues --- 0.17832 0.19427 0.21981 0.22126 0.22727 Eigenvalues --- 0.22988 0.23150 0.23315 0.24009 0.24278 Eigenvalues --- 0.24619 0.24869 0.24954 0.25069 0.25245 Eigenvalues --- 0.25944 0.26164 0.26705 0.27551 0.28128 Eigenvalues --- 0.29033 0.29674 0.30166 0.31598 0.32295 Eigenvalues --- 0.32792 0.33809 0.34332 0.34522 0.34539 Eigenvalues --- 0.34595 0.34699 0.34792 0.35197 0.35479 Eigenvalues --- 0.35495 0.35530 0.35629 0.35678 0.35734 Eigenvalues --- 0.35793 0.36066 0.36202 0.36421 0.36502 Eigenvalues --- 0.39423 0.40853 0.42096 0.42645 0.43098 Eigenvalues --- 0.43567 0.44362 0.46028 0.46275 0.46716 Eigenvalues --- 0.47131 0.47606 0.47725 0.47902 0.48206 Eigenvalues --- 0.49390 0.49553 0.50231 0.52220 0.52590 Eigenvalues --- 0.53506 0.54822 0.56091 0.60379 0.64179 Eigenvalues --- 0.65612 0.89096 1.30402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.24170839D-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: 0.32590 0.67410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 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2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71237 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92494 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 0.00000 0.00001 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.75539 D7 1.35833 -0.00000 0.00000 0.00001 0.00001 1.35834 D8 3.03714 -0.00000 -0.00000 -0.00002 -0.00002 3.03712 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00000 -0.00000 -1.02876 D11 1.05701 -0.00000 0.00000 -0.00000 -0.00000 1.05700 D12 3.12070 0.00000 0.00000 -0.00000 -0.00000 3.12069 D13 1.97175 -0.00000 -0.00000 -0.00003 -0.00004 1.97172 D14 -2.22567 -0.00000 -0.00000 -0.00003 -0.00004 -2.22570 D15 -0.16198 -0.00000 -0.00000 -0.00003 -0.00004 -0.16202 D16 -0.01635 0.00000 -0.00000 -0.00000 -0.00000 -0.01636 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00002 0.00003 -3.02860 D19 0.11914 0.00000 0.00000 0.00003 0.00003 0.11917 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00625 D21 -3.13878 -0.00000 0.00000 0.00001 0.00001 -3.13877 D22 0.00196 -0.00000 -0.00000 -0.00001 -0.00001 0.00196 D23 -3.12646 -0.00000 -0.00000 -0.00002 -0.00002 -3.12648 D24 -0.00097 0.00000 0.00000 -0.00000 -0.00000 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-2.99692 D43 1.20217 0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88695 D46 -2.97105 0.00000 0.00000 0.00000 0.00001 -2.97104 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 -0.00000 -0.00000 -0.00003 -0.00003 -3.06859 D49 0.06725 -0.00000 -0.00000 -0.00003 -0.00004 0.06721 D50 1.15202 -0.00000 -0.00000 -0.00003 -0.00003 1.15199 D51 -1.99535 -0.00000 -0.00000 -0.00003 -0.00004 -1.99539 D52 -0.96663 -0.00000 -0.00000 -0.00003 -0.00003 -0.96666 D53 2.16918 -0.00000 -0.00000 -0.00004 -0.00004 2.16914 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 -0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 0.00000 -0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 -0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00164 D79 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D86 -3.12321 -0.00000 -0.00000 -0.00001 -0.00001 -3.12322 D87 3.13047 0.00000 0.00000 0.00002 0.00002 3.13049 D88 0.00404 0.00000 0.00000 0.00001 0.00001 0.00405 D89 -2.92712 -0.00000 -0.00001 -0.00003 -0.00004 -2.92716 D90 0.21614 -0.00000 -0.00001 -0.00004 -0.00005 0.21609 D91 0.22933 -0.00000 -0.00001 -0.00005 -0.00006 0.22927 D92 -2.91060 -0.00000 -0.00001 -0.00006 -0.00007 -2.91066 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00001 -0.00001 -3.13046 D102 0.02449 -0.00000 -0.00000 -0.00001 -0.00001 0.02447 D103 0.00949 0.00000 -0.00000 -0.00001 -0.00001 0.00948 D104 -3.11877 -0.00000 -0.00000 -0.00001 -0.00001 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13257 D106 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D107 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00001 0.00001 -0.00510 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00001 -0.00001 -3.14117 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-7.373630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761010 -1.705394 2.595693 2 9 0 -3.549848 -0.990263 1.769132 3 9 0 -6.992487 -0.954846 -1.395935 4 8 0 -0.814908 0.233709 -1.268172 5 7 0 -2.115320 2.018419 0.699958 6 7 0 1.554712 -1.054310 0.250355 7 7 0 -1.846485 2.725162 -0.422474 8 7 0 -3.654993 3.571625 0.625300 9 7 0 8.629601 0.996324 -1.668741 10 6 0 -1.513375 -0.223523 -0.136405 11 6 0 -0.879254 -1.582812 0.286735 12 6 0 -1.363412 0.816558 1.001596 13 6 0 -2.998601 -0.432813 -0.467605 14 6 0 -0.818203 -2.562320 -0.889809 15 6 0 0.488401 -1.411155 0.896972 16 6 0 -3.943172 -0.800906 0.488920 17 6 0 -3.470809 -0.251638 -1.767513 18 6 0 2.657477 -0.985900 1.075777 19 6 0 -5.286552 -0.982428 0.210800 20 6 0 -4.810219 -0.423439 -2.099746 21 6 0 -3.199422 2.529173 1.301121 22 6 0 2.415504 -1.303070 2.383787 23 6 0 -5.696045 -0.785900 -1.098669 24 6 0 3.952234 -0.574294 0.499647 25 6 0 -2.796767 3.644116 -0.421098 26 6 0 5.150567 -0.725428 1.208381 27 6 0 3.987770 -0.017382 -0.784522 28 6 0 6.355453 -0.321147 0.656559 29 6 0 5.187392 0.388390 -1.347665 30 6 0 6.376909 0.239045 -0.626092 31 6 0 7.622737 0.657620 -1.203028 32 1 0 -1.531774 -1.999856 1.058721 33 1 0 -0.308719 1.079763 1.102096 34 1 0 -1.729371 0.428588 1.951085 35 1 0 -0.158081 -2.178012 -1.668104 36 1 0 -1.813762 -2.713924 -1.313600 37 1 0 -0.436451 -3.528188 -0.550838 38 1 0 -1.009748 1.181179 -1.367971 39 1 0 -2.757267 0.025196 -2.533731 40 1 0 -5.983786 -1.264860 0.989101 41 1 0 -5.164377 -0.280378 -3.113267 42 1 0 -3.608083 2.119587 2.213459 43 1 0 3.100206 -1.309954 3.218798 44 1 0 -2.865311 4.390460 -1.199227 45 1 0 5.151552 -1.173416 2.195829 46 1 0 3.061054 0.095039 -1.334541 47 1 0 7.278883 -0.442882 1.211060 48 1 0 5.206738 0.821300 -2.341359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447260 0.000000 3 F 8.752893 4.676608 0.000000 4 O 4.601423 4.266523 6.292175 0.000000 5 N 5.072856 3.500453 6.084392 2.958006 0.000000 6 N 2.560172 5.326098 8.704870 3.095160 4.807591 7 N 5.961391 4.637776 6.400892 2.826074 1.353370 8 N 7.157546 4.704278 5.976052 4.774202 2.188290 9 N 9.348764 12.810327 15.745828 9.483712 11.050282 10 C 3.851381 2.892436 5.669383 1.406347 2.467417 11 C 2.834922 3.111381 6.371604 2.391992 3.829815 12 C 3.662589 2.938404 6.369655 2.406744 1.449421 13 C 5.013775 2.370152 4.133453 2.419436 2.855158 14 C 3.921347 4.123495 6.400149 2.821515 5.019267 15 C 1.745436 4.152743 7.837686 3.015301 4.310471 16 C 5.233156 1.352592 3.588132 3.734144 3.366626 17 C 6.249742 3.613817 3.610372 2.745671 3.616479 18 C 2.534640 6.245931 9.961532 4.363371 5.652147 19 C 6.540903 2.333367 2.343623 4.864355 4.393299 20 C 7.397915 4.108289 2.353728 4.133505 4.589498 21 C 5.940749 3.567669 5.813763 4.190027 1.340725 22 C 1.715843 6.005087 10.144843 5.112148 5.864805 23 C 7.495822 3.587786 1.340772 4.989371 4.890895 24 C 3.982048 7.620096 11.114178 5.148174 6.601325 25 C 7.097610 5.180898 6.301176 4.034374 2.089025 26 C 4.706716 8.722488 12.421306 6.529943 7.783335 27 C 4.968623 8.017689 11.037151 4.833496 6.602718 28 C 6.080639 9.990021 13.519682 7.444900 8.788028 29 C 6.287039 9.378405 12.253818 6.004819 7.757536 30 C 6.760108 10.285368 13.444656 7.220424 8.777387 31 C 8.191301 11.678010 14.705170 8.448539 10.015133 32 H 2.775941 2.365711 6.077563 3.304109 4.076245 33 H 3.336503 3.903186 7.419740 2.567140 2.075234 34 H 3.342364 2.315250 6.388804 3.352288 2.059572 35 H 4.387261 4.972869 6.948332 2.531356 5.200821 36 H 4.788440 3.935510 5.469947 3.112605 5.151740 37 H 3.828466 4.638596 7.093510 3.848333 5.928570 38 H 5.213303 4.583524 6.352681 0.972432 2.489898 39 H 6.456332 4.491545 4.493567 2.327633 3.852503 40 H 6.947481 2.570585 2.608060 5.835948 5.082180 41 H 8.350636 5.191191 2.597329 4.752530 5.396472 42 H 5.819412 3.141971 5.825294 4.845628 2.128206 43 H 2.452849 6.813733 11.103346 6.151740 6.680144 44 H 8.044319 6.183197 6.756076 4.635460 3.129851 45 H 4.440692 8.713781 12.665947 7.041161 8.076687 46 H 4.896785 7.383407 10.108398 3.879010 5.885017 47 H 6.781874 10.856910 14.516560 8.491986 9.724725 48 H 7.107964 9.841529 12.364044 6.144690 8.018431 6 7 8 9 10 6 N 0.000000 7 N 5.128863 0.000000 8 N 6.977168 2.255001 0.000000 9 N 7.611970 10.690670 12.759547 0.000000 10 C 3.202022 2.981197 4.423784 10.330346 0.000000 11 C 2.490949 4.471817 5.864092 10.044608 1.558469 12 C 3.546823 2.429835 3.603239 10.345208 1.548969 13 C 4.651277 3.361876 4.202477 11.777107 1.536031 14 C 3.033941 5.406776 6.925909 10.125794 2.553596 15 C 1.297101 4.929680 6.486110 8.868933 2.546654 16 C 5.508888 4.202367 4.384139 12.882552 2.574551 17 C 5.474662 3.648136 4.514069 12.164994 2.548107 18 C 1.379164 6.025148 7.798797 6.864973 4.409832 19 C 6.841756 5.097188 4.855223 14.181236 3.864370 20 C 6.814199 4.637957 4.972017 13.521474 3.842376 21 C 6.045431 2.199916 1.323248 12.292090 3.533634 22 C 2.313953 6.501254 7.981595 7.766930 4.790917 23 C 7.380066 5.253942 5.111358 14.447333 4.328619 24 C 2.457779 6.735121 8.664544 5.389481 5.513664 25 C 6.439054 1.321936 1.355270 11.795308 4.084945 26 C 3.735793 7.970256 9.815423 4.831764 6.816780 27 C 2.840064 6.456869 8.560397 4.832808 5.543027 28 C 4.873361 8.815673 10.740748 3.509202 7.909285 29 C 4.222726 7.469398 9.602778 3.510196 6.836803 30 C 5.068975 8.593395 10.644770 2.595228 7.918986 31 C 6.470237 9.723691 11.790734 1.159906 9.240273 32 H 3.327748 4.961731 5.978069 10.939364 2.141034 33 H 2.958396 2.719627 4.199316 9.358316 2.164171 34 H 3.984553 3.304807 3.917194 10.987892 2.197617 35 H 2.806572 5.333237 7.109600 9.343434 2.828948 36 H 4.067787 5.511699 6.830636 11.088548 2.770941 37 H 3.275166 6.411635 7.883506 10.193832 3.500333 38 H 3.767339 1.994486 4.084689 9.645811 1.934835 39 H 5.244963 3.546371 4.833482 11.460893 2.712250 40 H 7.577534 5.918621 5.380262 15.024252 4.726068 41 H 7.553746 5.223222 5.576115 13.928046 4.711131 42 H 6.370388 3.227706 2.152409 12.887750 3.924261 43 H 3.356421 7.349201 8.728617 7.731828 5.807138 44 H 7.161243 2.101088 2.150113 11.994732 4.924039 45 H 4.091004 8.427748 10.126066 5.633782 7.124807 46 H 2.470216 5.642105 7.812357 5.650904 4.739453 47 H 5.836346 9.796799 11.662291 3.491276 8.897617 48 H 4.855120 7.553460 9.741438 3.492713 7.149363 11 12 13 14 15 11 C 0.000000 12 C 2.549983 0.000000 13 C 2.526492 2.528503 0.000000 14 C 1.532129 3.910433 3.076880 0.000000 15 C 1.507427 2.898770 3.870195 2.494991 0.000000 16 C 3.168572 3.087748 1.393788 3.843033 4.491965 17 C 3.564845 3.640073 1.394835 3.625732 4.911141 18 C 3.672514 4.407029 5.888901 4.292900 2.217590 19 C 4.448653 4.387795 2.448884 4.865547 5.831357 20 C 4.742565 4.799624 2.438428 4.687745 6.166950 21 C 4.829139 2.528576 3.455732 6.032717 5.411983 22 C 3.915522 4.547910 6.180641 4.770640 2.436396 23 C 5.075026 5.074514 2.792690 5.195443 6.528469 24 C 4.940214 5.517473 7.019238 5.351627 3.585574 25 C 5.612367 3.474715 4.082187 6.531022 6.171337 26 C 6.159811 6.697193 8.324872 6.588080 4.722604 27 C 5.223608 5.702703 7.005884 5.439226 4.124998 28 C 7.353200 7.809884 9.422024 7.673035 5.972287 29 C 6.584914 6.972474 8.274017 6.706974 5.509744 30 C 7.536863 7.930665 9.400888 7.725726 6.302175 31 C 8.917555 9.254000 10.702463 9.039668 7.719364 32 H 1.093467 2.822020 2.633796 2.149958 2.110412 33 H 2.842469 1.091674 3.462270 4.182348 2.623385 34 H 2.745632 1.089026 2.864092 4.224505 3.068277 35 H 2.166967 4.188982 3.543370 1.090504 2.754201 36 H 2.171127 4.245851 2.706108 1.092575 3.447287 37 H 2.163814 4.705968 4.019066 1.092491 2.726414 38 H 3.224086 2.423402 2.714990 3.778772 3.754280 39 H 3.750688 3.881704 2.129998 3.627354 4.936314 40 H 5.162428 5.067575 3.424270 5.647738 6.474496 41 H 5.623045 5.708126 3.422477 5.388901 7.022434 42 H 4.986635 2.864444 3.751575 6.271678 5.566009 43 H 4.950510 5.418664 7.180139 5.814035 3.496090 44 H 6.467804 4.457813 4.880266 7.254484 7.021408 45 H 6.338996 6.915992 8.606240 6.862084 4.846496 46 H 4.579273 5.055099 6.144073 4.723133 3.723817 47 H 8.289090 8.736093 10.413678 8.629512 6.866356 48 H 7.051661 7.371719 8.509485 7.060864 6.142747 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629268 6.795538 0.000000 19 C 1.383825 2.782931 7.990983 0.000000 20 C 2.755983 1.390652 8.134298 2.424456 0.000000 21 C 3.507458 4.150069 6.834455 4.228032 4.783146 22 C 6.653980 7.279250 1.367493 8.009142 8.549087 23 C 2.365001 2.384211 8.634208 1.386008 1.384998 24 C 7.898664 7.768249 1.475717 9.252307 9.141126 25 C 4.679807 4.176609 7.309340 5.291808 4.839096 26 C 9.122467 9.132828 2.510164 10.487835 10.500103 27 C 8.070651 7.526722 2.483630 9.377369 8.905016 28 C 10.311156 10.121086 3.780564 11.669288 11.501300 29 C 9.389071 8.691970 3.763272 10.677615 10.058674 30 C 10.432105 9.925782 4.269780 11.757071 11.303202 31 C 11.779654 11.145051 5.705079 13.089631 12.512042 32 H 2.752634 3.847561 4.310246 3.981519 4.817594 33 H 4.137891 4.472817 3.614689 5.461306 5.724937 34 H 2.924124 4.162125 4.691628 4.203939 5.160117 35 H 4.569035 3.833401 4.108209 5.591147 4.990714 36 H 3.382765 3.002448 5.356041 4.169190 3.852675 37 H 4.562484 4.628543 4.322210 5.530323 5.582870 38 H 3.997710 2.875660 4.910874 5.046263 4.189735 39 H 3.350408 1.082991 6.585615 3.865882 2.145746 40 H 2.151637 3.865306 8.646199 1.082430 3.409725 41 H 3.839015 2.163343 8.900970 3.399592 1.083106 42 H 3.408166 4.635697 7.084886 4.055909 5.149354 43 H 7.571033 8.316343 2.212138 8.915887 9.573277 44 H 5.564342 4.715787 8.036298 6.059580 5.269461 45 H 9.261010 9.534299 2.740454 10.626892 10.874342 46 H 7.292935 6.555371 2.672253 8.557543 7.925358 47 H 11.250964 11.156359 4.655165 12.616727 12.534281 48 H 9.714055 8.762437 4.630499 10.948794 10.096889 21 22 23 24 25 21 C 0.000000 22 C 6.883723 0.000000 23 C 4.793937 8.842635 0.000000 24 C 7.837094 2.538236 9.782059 0.000000 25 C 2.090758 7.714259 5.337598 8.011976 0.000000 26 C 8.962329 3.032461 11.089415 1.400410 9.214566 27 C 7.905098 3.763403 9.719341 1.400180 7.718069 28 C 9.991767 4.412561 12.187511 2.421604 10.032336 29 C 9.051943 4.946528 10.949436 2.421763 8.672086 30 C 10.033192 5.208668 12.125595 2.794254 9.787382 31 C 11.264662 6.620033 13.397186 4.229576 10.867228 32 H 4.832381 4.221648 4.844500 5.693780 5.970301 33 H 3.239839 3.839534 6.111247 4.610268 3.884122 34 H 2.644987 4.512855 5.148834 5.949208 4.135965 35 H 6.342211 4.879209 5.738578 4.915867 6.512669 36 H 6.020539 5.792052 4.339999 6.411910 6.495193 37 H 6.910527 4.657985 5.956811 5.393474 7.551812 38 H 3.706186 5.655045 5.089529 5.584886 3.186857 39 H 4.601249 7.259741 3.369524 7.387705 4.190627 40 H 4.716432 8.514381 2.161245 9.972008 6.020282 41 H 5.589406 9.419029 2.144021 9.810817 5.315544 42 H 1.080335 6.930165 4.875616 8.206859 3.150129 43 H 7.622446 1.079864 9.812705 2.942945 8.518564 44 H 3.134926 8.552268 5.900666 8.603132 1.080376 45 H 9.178694 2.745560 11.343467 2.162023 9.655708 46 H 7.215628 4.024601 8.804458 2.146265 6.909731 47 H 10.892020 5.076187 13.183371 3.404405 10.994826 48 H 9.319228 5.884806 11.090448 3.404817 8.701251 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408078 1.399810 1.399258 0.000000 31 C 3.720127 3.720720 2.453989 2.454447 1.435322 32 H 6.804428 6.147610 8.073917 7.526062 8.390383 33 H 5.750984 4.819012 6.824386 6.056944 6.956369 34 H 7.015476 6.353593 8.222060 7.663223 8.508204 35 H 6.210145 4.757848 7.160875 5.938281 7.045143 36 H 7.669184 6.419427 8.737447 7.657785 8.733830 37 H 6.493465 5.652796 7.607423 6.899429 7.785857 38 H 6.944222 5.172248 7.784721 6.247677 7.483361 39 H 8.780700 6.968291 9.661241 8.040913 9.333702 40 H 11.149569 10.204601 12.379741 11.532083 12.556168 41 H 11.192533 9.447435 12.121046 10.522535 11.817662 42 H 9.263813 8.441061 10.375604 9.645674 10.549860 43 H 2.930431 4.299428 4.259042 5.300311 5.283877 44 H 9.809342 8.158785 10.519775 8.993588 10.147973 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393749 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270418 3.313879 0.000000 34 H 9.872326 2.594745 1.778500 0.000000 35 H 8.294470 3.058487 4.278995 4.728831 0.000000 36 H 10.021330 2.493455 4.742658 4.532182 1.775994 37 H 9.104771 2.475119 4.897114 4.856680 1.774471 38 H 8.649920 4.034890 2.569622 3.478561 3.478445 39 H 10.484046 4.302138 4.508519 4.618753 3.515567 40 H 13.915417 4.512813 6.141368 4.679020 6.467876 41 H 12.962992 5.792918 6.572419 6.160322 5.545495 42 H 11.829668 4.755448 3.633477 2.541235 6.740801 43 H 6.623985 5.157241 4.670326 5.287196 5.937320 44 H 11.132532 6.907445 4.774198 5.187606 7.119955 45 H 4.583850 6.829558 6.007298 7.069188 6.643146 46 H 4.598124 5.586623 4.273436 5.818485 3.954852 47 H 2.675287 8.948466 7.739640 9.080514 8.161415 48 H 2.675751 8.057729 6.507262 8.166327 6.183075 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977591 4.813992 0.000000 39 H 3.143518 4.684506 2.397732 0.000000 40 H 4.979088 6.186032 6.023284 4.948234 0.000000 41 H 4.515260 6.282325 4.737421 2.494678 4.297680 42 H 6.246803 7.042581 4.523118 5.257963 4.312482 43 H 6.830874 5.624825 6.643487 8.317705 9.353742 44 H 7.182695 8.308114 3.710939 4.565972 6.818820 45 H 7.950148 6.656944 7.497093 9.292730 11.200907 46 H 5.626237 5.096519 4.213342 5.941027 9.437043 47 H 9.706067 8.494102 8.831216 10.722261 13.289970 48 H 7.927264 7.346399 6.302514 8.006008 11.860516 41 42 43 44 45 41 H 0.000000 42 H 6.046147 0.000000 43 H 10.462237 7.600894 0.000000 44 H 5.546709 4.165933 9.359544 0.000000 45 H 11.636255 9.358172 2.296329 10.332145 0.000000 46 H 8.423926 7.820773 4.765336 7.320571 4.294493 47 H 13.174253 11.229295 4.716372 11.492404 2.455400 48 H 10.457990 10.006647 6.316254 8.899513 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833586 0.0627573 0.0596952 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2660689079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2239408125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000011 -0.000002 Rot= 1.000000 0.000003 -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003172 -0.000001806 2 9 0.000000223 -0.000002042 -0.000000277 3 9 0.000000006 0.000001757 0.000000335 4 8 0.000000132 0.000001018 0.000000781 5 7 0.000000286 -0.000001353 0.000002544 6 7 0.000000413 -0.000000350 -0.000001698 7 7 -0.000000353 0.000000377 0.000004260 8 7 0.000000026 -0.000000597 0.000005163 9 7 0.000000048 0.000002094 -0.000000615 10 6 -0.000000019 0.000000283 -0.000000164 11 6 -0.000000216 -0.000000438 -0.000001477 12 6 0.000000328 -0.000001122 0.000001652 13 6 -0.000000240 0.000000561 0.000000132 14 6 -0.000000174 0.000001017 -0.000002887 15 6 -0.000000066 -0.000000929 -0.000001823 16 6 -0.000000133 -0.000000396 -0.000000310 17 6 -0.000000292 0.000002098 0.000000649 18 6 0.000000175 -0.000001480 -0.000001605 19 6 0.000000530 -0.000000169 0.000000398 20 6 -0.000000198 0.000002577 0.000000485 21 6 0.000000565 -0.000001244 0.000003612 22 6 0.000000344 -0.000002997 -0.000002008 23 6 -0.000000809 0.000001452 0.000000022 24 6 -0.000000094 -0.000000496 -0.000001352 25 6 -0.000000025 0.000000866 0.000004932 26 6 0.000000333 -0.000001671 -0.000001567 27 6 0.000000082 0.000000843 -0.000000890 28 6 0.000000387 -0.000000668 -0.000001687 29 6 -0.000000196 0.000001357 -0.000000310 30 6 0.000000068 0.000000772 -0.000001073 31 6 -0.000001270 0.000000714 0.000000064 32 1 0.000000254 -0.000001122 -0.000002061 33 1 0.000000336 -0.000001477 0.000001615 34 1 0.000000338 -0.000002408 0.000000898 35 1 -0.000000277 0.000001985 -0.000002595 36 1 -0.000000150 0.000001598 -0.000002717 37 1 -0.000000167 0.000000663 -0.000004031 38 1 -0.000000527 0.000001629 0.000001689 39 1 -0.000000462 0.000002959 0.000000623 40 1 0.000000069 -0.000001076 -0.000000257 41 1 -0.000000618 0.000003753 0.000000692 42 1 0.000000557 -0.000002591 0.000003172 43 1 0.000000585 -0.000003851 -0.000002066 44 1 -0.000000131 0.000001491 0.000005961 45 1 0.000000443 -0.000002820 -0.000002379 46 1 -0.000000253 0.000001530 -0.000000343 47 1 0.000000190 -0.000001658 -0.000001845 48 1 -0.000000488 0.000002737 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000878 RMS 0.000000207 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 67 79 108 110 160 DE= 9.64D-11 DEPred=-7.37D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00313 0.00421 0.00454 0.00472 Eigenvalues --- 0.00683 0.01092 0.01230 0.01481 0.01603 Eigenvalues --- 0.01854 0.01956 0.02039 0.02100 0.02145 Eigenvalues --- 0.02157 0.02174 0.02199 0.02204 0.02211 Eigenvalues --- 0.02213 0.02233 0.02252 0.02255 0.02278 Eigenvalues --- 0.02281 0.02287 0.02322 0.02398 0.02505 Eigenvalues --- 0.02563 0.02759 0.03584 0.04107 0.04792 Eigenvalues --- 0.05012 0.05125 0.05558 0.05617 0.05647 Eigenvalues --- 0.05742 0.05999 0.06666 0.06905 0.07228 Eigenvalues --- 0.07804 0.08591 0.08928 0.09346 0.12419 Eigenvalues --- 0.14595 0.14961 0.15376 0.15845 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16034 0.16131 0.16175 0.16453 0.17129 Eigenvalues --- 0.17994 0.19436 0.21974 0.22123 0.22692 Eigenvalues --- 0.22955 0.23129 0.23293 0.24031 0.24296 Eigenvalues --- 0.24603 0.24875 0.24948 0.25075 0.25209 Eigenvalues --- 0.25931 0.26151 0.26729 0.27548 0.28331 Eigenvalues --- 0.29143 0.29686 0.30184 0.31570 0.32301 Eigenvalues --- 0.32759 0.33810 0.34376 0.34521 0.34539 Eigenvalues --- 0.34586 0.34703 0.34792 0.35216 0.35477 Eigenvalues --- 0.35495 0.35530 0.35629 0.35679 0.35737 Eigenvalues --- 0.35796 0.36065 0.36195 0.36424 0.36520 Eigenvalues --- 0.39006 0.40854 0.42057 0.42641 0.43097 Eigenvalues --- 0.43560 0.44361 0.46043 0.46241 0.46708 Eigenvalues --- 0.47080 0.47607 0.47723 0.47899 0.48189 Eigenvalues --- 0.49355 0.49547 0.50206 0.52240 0.52600 Eigenvalues --- 0.53469 0.54838 0.56087 0.60174 0.64014 Eigenvalues --- 0.65517 0.75314 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.04865852D-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: 0.66549 0.33451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71237 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92494 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 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D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.192380D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705517 2.595682 2 9 0 -3.549859 -0.990162 1.769157 3 9 0 -6.992501 -0.954792 -1.395905 4 8 0 -0.814898 0.233629 -1.268202 5 7 0 -2.115238 2.018409 0.699917 6 7 0 1.554686 -1.054348 0.250360 7 7 0 -1.846405 2.725125 -0.422531 8 7 0 -3.654844 3.571683 0.625284 9 7 0 8.629507 0.996541 -1.668695 10 6 0 -1.513366 -0.223564 -0.136421 11 6 0 -0.879276 -1.582862 0.286738 12 6 0 -1.363361 0.816531 1.001563 13 6 0 -2.998600 -0.432823 -0.467605 14 6 0 -0.818242 -2.562387 -0.889792 15 6 0 0.488383 -1.411222 0.896972 16 6 0 -3.943179 -0.800847 0.488937 17 6 0 -3.470804 -0.251697 -1.767521 18 6 0 2.657456 -0.985955 1.075778 19 6 0 -5.286565 -0.982344 0.210829 20 6 0 -4.810219 -0.423478 -2.099745 21 6 0 -3.199298 2.529220 1.301106 22 6 0 2.415494 -1.303174 2.383778 23 6 0 -5.696055 -0.785866 -1.098650 24 6 0 3.952200 -0.574301 0.499655 25 6 0 -2.796646 3.644122 -0.421141 26 6 0 5.150544 -0.725456 1.208366 27 6 0 3.987711 -0.017317 -0.784484 28 6 0 6.355416 -0.321119 0.656553 29 6 0 5.187318 0.388510 -1.347618 30 6 0 6.376846 0.239147 -0.626066 31 6 0 7.622658 0.657783 -1.202991 32 1 0 -1.531806 -1.999880 1.058729 33 1 0 -0.308660 1.079705 1.102047 34 1 0 -1.729321 0.428585 1.951061 35 1 0 -0.158109 -2.178103 -1.668090 36 1 0 -1.813802 -2.713976 -1.313585 37 1 0 -0.436511 -3.528258 -0.550807 38 1 0 -1.009729 1.181099 -1.368025 39 1 0 -2.757256 0.025081 -2.533753 40 1 0 -5.983806 -1.264721 0.989143 41 1 0 -5.164375 -0.280457 -3.113272 42 1 0 -3.607950 2.119663 2.213461 43 1 0 3.100202 -1.310075 3.218784 44 1 0 -2.865180 4.390458 -1.199278 45 1 0 5.151549 -1.173503 2.195787 46 1 0 3.060986 0.095120 -1.334484 47 1 0 7.278856 -0.442870 1.211034 48 1 0 5.206643 0.821479 -2.341286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447294 0.000000 3 F 8.752897 4.676608 0.000000 4 O 4.601452 4.266524 6.292172 0.000000 5 N 5.072901 3.500415 6.084413 2.958009 0.000000 6 N 2.560173 5.326091 8.704855 3.095133 4.807524 7 N 5.961442 4.637737 6.400902 2.826078 1.353370 8 N 7.157586 4.704243 5.976130 4.774221 2.188291 9 N 9.348762 12.810260 15.745769 9.483629 11.050072 10 C 3.851407 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111410 6.371600 2.391991 3.829813 12 C 3.662632 2.938386 6.369666 2.406745 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921323 4.123546 6.400155 2.821509 5.019270 15 C 1.745436 4.152757 7.837680 3.015304 4.310457 16 C 5.233178 1.352592 3.588132 3.734143 3.366614 17 C 6.249747 3.613817 3.610372 2.745669 3.616517 18 C 2.534641 6.245923 9.961519 4.363356 5.652087 19 C 6.540918 2.333366 2.343623 4.864353 4.393295 20 C 7.397918 4.108289 2.353728 4.133503 4.589536 21 C 5.940785 3.567634 5.813828 4.190042 1.340725 22 C 1.715843 6.005095 10.144838 5.112158 5.864796 23 C 7.495830 3.587787 1.340772 4.989369 4.890915 24 C 3.982048 7.620070 11.114153 5.148135 6.601217 25 C 7.097657 5.180861 6.301219 4.034389 2.089026 26 C 4.706721 8.722475 12.421287 6.529911 7.783245 27 C 4.968618 8.017635 11.037108 4.833427 6.602546 28 C 6.080643 9.989994 13.519653 7.444853 8.787904 29 C 6.287035 9.378341 12.253766 6.004740 7.757338 30 C 6.760107 10.285317 13.444611 7.220357 8.777214 31 C 8.191299 11.677950 14.705117 8.448462 10.014938 32 H 2.775942 2.365751 6.077552 3.304108 4.076247 33 H 3.336553 3.903172 7.419749 2.567139 2.075235 34 H 3.342402 2.315230 6.388817 3.352288 2.059572 35 H 4.387238 4.972911 6.948344 2.531350 5.200820 36 H 4.788422 3.935572 5.469957 3.112595 5.151750 37 H 3.828422 4.638653 7.093513 3.848328 5.928571 38 H 5.213351 4.583508 6.352666 0.972432 2.489904 39 H 6.456333 4.491545 4.493567 2.327631 3.852554 40 H 6.947500 2.570585 2.608060 5.835946 5.082166 41 H 8.350633 5.191191 2.597330 4.752527 5.396521 42 H 5.819439 3.141941 5.825374 4.845641 2.128204 43 H 2.452850 6.813741 11.103343 6.151754 6.680143 44 H 8.044368 6.183159 6.756118 4.635476 3.129852 45 H 4.440702 8.713789 12.665940 7.041146 8.076641 46 H 4.896775 7.383339 10.108347 3.878925 5.884822 47 H 6.781880 10.856891 14.516536 8.491944 9.724615 48 H 7.107958 9.841449 12.363980 6.144594 8.018199 6 7 8 9 10 6 N 0.000000 7 N 5.128803 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611965 10.690448 12.759271 0.000000 10 C 3.201992 2.981198 4.423802 10.330267 0.000000 11 C 2.490948 4.471817 5.864105 10.044600 1.558469 12 C 3.546758 2.429837 3.603241 10.345052 1.548969 13 C 4.651256 3.361878 4.202516 11.777036 1.536031 14 C 3.033961 5.406777 6.925936 10.125840 2.553597 15 C 1.297101 4.929674 6.486100 8.868928 2.546651 16 C 5.508875 4.202347 4.384148 12.882486 2.574552 17 C 5.474637 3.648170 4.514158 12.164925 2.548106 18 C 1.379164 6.025098 7.798727 6.864970 4.409810 19 C 6.841745 5.097173 4.855250 14.181173 3.864370 20 C 6.814177 4.637989 4.972121 13.521409 3.842375 21 C 6.045362 2.199915 1.323248 12.291846 3.533649 22 C 2.313953 6.501257 7.981575 7.766929 4.790919 23 C 7.380051 5.253951 5.111431 14.447272 4.328620 24 C 2.457777 6.735018 8.664415 5.389479 5.513622 25 C 6.438992 1.321936 1.355270 11.795044 4.084956 26 C 3.735792 7.970171 9.815307 4.831763 6.816748 27 C 2.840061 6.456695 8.560200 4.832806 5.542958 28 C 4.873359 8.815549 10.740587 3.509202 7.909239 29 C 4.222722 7.469191 9.602540 3.510194 6.836725 30 C 5.068971 8.593216 10.644551 2.595228 7.918920 31 C 6.470232 9.723485 11.790481 1.159907 9.240199 32 H 3.327751 4.961731 5.978084 10.939363 2.141033 33 H 2.958312 2.719634 4.199311 9.358139 2.164170 34 H 3.984492 3.304807 3.917192 10.987745 2.197616 35 H 2.806589 5.333236 7.109625 9.343477 2.828950 36 H 4.067801 5.511702 6.830678 11.088587 2.770944 37 H 3.275205 6.411635 7.883529 10.193928 3.500334 38 H 3.767309 1.994493 4.084704 9.645691 1.934832 39 H 5.244931 3.546427 4.833588 11.460822 2.712247 40 H 7.577528 5.918596 5.380266 15.024192 4.726070 41 H 7.553722 5.223269 5.576242 13.927983 4.711130 42 H 6.370316 3.227705 2.152409 12.887509 3.924276 43 H 3.356420 7.349213 8.728599 7.731827 5.807144 44 H 7.161186 2.101088 2.150114 11.994452 4.924050 45 H 4.091003 8.427707 10.125998 5.633782 7.124793 46 H 2.470211 5.641903 7.812142 5.650901 4.739369 47 H 5.836344 9.796689 11.662141 3.491276 8.897578 48 H 4.855116 7.553210 9.741156 3.492710 7.149271 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494990 0.000000 16 C 3.168586 3.087743 1.393788 3.843065 4.491969 17 C 3.564828 3.640090 1.394835 3.625712 4.911129 18 C 3.672513 4.406976 5.888884 4.292911 2.217590 19 C 4.448661 4.387794 2.448884 4.865574 5.831359 20 C 4.742551 4.799641 2.438428 4.687729 6.166939 21 C 4.829148 2.528576 3.455767 6.032739 5.411968 22 C 3.915522 4.547902 6.180640 4.770632 2.436396 23 C 5.075023 5.074525 2.792690 5.195450 6.528464 24 C 4.940211 5.517383 7.019205 5.351651 3.585573 25 C 5.612375 3.474717 4.082208 6.531039 6.171332 26 C 6.159811 6.697123 8.324846 6.588095 4.722605 27 C 5.223601 5.702564 7.005826 5.439270 4.124993 28 C 7.353198 7.809789 9.421987 7.673059 5.972287 29 C 6.584906 6.972320 8.273951 6.707023 5.509738 30 C 7.536858 7.930533 9.400832 7.725764 6.302171 31 C 8.917547 9.253853 10.702398 9.039711 7.719359 32 H 1.093467 2.822023 2.633790 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182336 2.623366 34 H 2.745627 1.089025 2.864096 4.224503 3.068257 35 H 2.166967 4.188975 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706120 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224087 2.423409 2.714978 3.778765 3.754288 39 H 3.750661 3.881726 2.129998 3.627310 4.936295 40 H 5.162443 5.067571 3.424270 5.647777 6.474503 41 H 5.623024 5.708148 3.422477 5.388872 7.022418 42 H 4.986644 2.864442 3.751615 6.271702 5.565989 43 H 4.950510 5.418664 7.180141 5.814025 3.496089 44 H 6.467813 4.457815 4.880286 7.254502 7.021406 45 H 6.338998 6.915957 8.606230 6.862085 4.846499 46 H 4.579262 5.054938 6.144004 4.723188 3.723809 47 H 8.289090 8.736011 10.413646 8.629532 6.866357 48 H 7.051651 7.371542 8.509405 7.060923 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795518 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507467 4.150144 6.834384 4.228058 4.783229 22 C 6.653982 7.279244 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898636 7.768215 1.475717 9.252281 9.141095 25 C 4.679800 4.176677 7.309282 5.291811 4.839169 26 C 9.122449 9.132798 2.510165 10.487818 10.500076 27 C 8.070598 7.526669 2.483629 9.377320 8.904968 28 C 10.311125 10.121046 3.780564 11.669260 11.501264 29 C 9.389009 8.691908 3.763270 10.677557 10.058617 30 C 10.432053 9.925727 4.269778 11.757023 11.303151 31 C 11.779593 11.144988 5.705076 13.089574 12.511983 32 H 2.752647 3.847539 4.310249 3.981524 4.817572 33 H 4.137887 4.472830 3.614621 5.461305 5.724951 34 H 2.924120 4.162140 4.691573 4.203941 5.160133 35 H 4.569066 3.833390 4.108215 5.591175 4.990708 36 H 3.382809 3.002421 5.356049 4.169229 3.852655 37 H 4.562517 4.628519 4.322235 5.530352 5.582849 38 H 3.997693 2.875655 4.910860 5.046245 4.189726 39 H 3.350408 1.082991 6.585591 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408187 4.635771 7.084808 4.055950 5.149443 43 H 7.571036 8.316341 2.212138 8.915888 9.573273 44 H 5.564333 4.715855 8.036243 6.059580 5.269534 45 H 9.261009 9.534281 2.740455 10.626892 10.874326 46 H 7.292870 6.555310 2.672250 8.557484 7.925304 47 H 11.250939 11.156322 4.655166 12.616705 12.534248 48 H 9.713978 8.762364 4.630497 10.948721 10.096821 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836970 2.538236 9.782033 0.000000 25 C 2.090758 7.714253 5.337638 8.011859 0.000000 26 C 8.962220 3.032466 11.089395 1.400410 9.214463 27 C 7.904913 3.763399 9.719295 1.400180 7.717879 28 C 9.991619 4.412564 12.187480 2.421604 10.032188 29 C 9.051725 4.946526 10.949381 2.421763 8.671854 30 C 10.032994 5.208668 12.125548 2.794253 9.787175 31 C 11.264436 6.620031 13.397131 4.229573 10.866986 32 H 4.832394 4.221650 4.844490 5.693783 5.970309 33 H 3.239832 3.839526 6.111256 4.610156 3.884123 34 H 2.644985 4.512839 5.148845 5.949121 4.135965 35 H 6.342228 4.879197 5.738591 4.915887 6.512685 36 H 6.020575 5.792046 4.340010 6.411929 6.495217 37 H 6.910545 4.657974 5.956815 5.393526 7.551827 38 H 3.706198 5.655068 5.089515 5.584837 3.186870 39 H 4.601333 7.259732 3.369525 7.387667 4.190721 40 H 4.716439 8.514384 2.161245 9.971986 6.020268 41 H 5.589504 9.419019 2.144021 9.810786 5.315640 42 H 1.080335 6.930130 4.875691 8.206732 3.150129 43 H 7.622426 1.079864 9.812704 2.942946 8.518564 44 H 3.134926 8.552266 5.900704 8.603016 1.080376 45 H 9.178631 2.745570 11.343460 2.162023 9.655652 46 H 7.215424 4.024594 8.804403 2.146265 6.909520 47 H 10.891884 5.076193 13.183345 3.404404 10.994691 48 H 9.318973 5.884802 11.090380 3.404817 8.700972 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147606 8.073924 7.526057 8.390384 33 H 5.750897 4.818844 6.824272 6.056763 6.956213 34 H 7.015408 6.353463 8.221969 7.663079 8.508079 35 H 6.210151 4.757897 7.160891 5.938333 7.045179 36 H 7.669196 6.419461 8.737467 7.657824 8.733861 37 H 6.493502 5.652880 7.607479 6.899524 7.785938 38 H 6.944185 5.172150 7.784661 6.247560 7.483266 39 H 8.780664 6.968237 9.661196 8.040849 9.333644 40 H 11.149557 10.204554 12.379718 11.532027 12.556123 41 H 11.192504 9.447390 12.121007 10.522481 11.817612 42 H 9.263700 8.440878 10.375454 9.645461 10.549663 43 H 2.930438 4.299424 4.259047 5.300308 5.283877 44 H 9.809239 8.158594 10.519623 8.993349 10.147758 45 H 1.084319 3.401955 2.131923 3.872581 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270249 3.313880 0.000000 34 H 9.872187 2.594747 1.778499 0.000000 35 H 8.294510 3.058488 4.278976 4.728825 0.000000 36 H 10.021366 2.493457 4.742652 4.532189 1.775994 37 H 9.104861 2.475120 4.897101 4.856677 1.774472 38 H 8.649809 4.034889 2.569637 3.478566 3.478439 39 H 10.483980 4.302107 4.508536 4.618769 3.515531 40 H 13.915363 4.512827 6.141365 4.679019 6.467914 41 H 12.962934 5.792890 6.572437 6.160342 5.545477 42 H 11.829445 4.755462 3.633465 2.541230 6.740819 43 H 6.623984 5.157243 4.670327 5.287187 5.937306 44 H 11.132278 6.907453 4.774200 5.187606 7.119973 45 H 4.583849 6.829570 6.007253 7.069154 6.643134 46 H 4.598122 5.586612 4.273243 5.818337 3.954922 47 H 2.675286 8.948476 7.739541 9.080436 8.161423 48 H 2.675750 8.057721 6.507057 8.166163 6.183143 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143462 4.684459 2.397738 0.000000 40 H 4.979139 6.186076 6.023265 4.948233 0.000000 41 H 4.515222 6.282288 4.737416 2.494678 4.297680 42 H 6.246846 7.042600 4.523129 5.258041 4.312506 43 H 6.830867 5.624810 6.643515 8.317700 9.353746 44 H 7.182719 8.308130 3.710951 4.566069 6.818802 45 H 7.950149 6.656956 7.497083 9.292704 11.200913 46 H 5.626279 5.096617 4.213217 5.940967 9.436985 47 H 9.706083 8.494150 8.831164 10.722217 13.289954 48 H 7.927312 7.346511 6.302369 8.005934 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462231 7.600860 0.000000 44 H 5.546811 4.165933 9.359547 0.000000 45 H 11.636233 9.358102 2.296345 10.332090 0.000000 46 H 8.423877 7.820575 4.765329 7.320359 4.294493 47 H 13.174217 11.229157 4.716381 11.492264 2.455401 48 H 10.457927 10.006401 6.316249 8.899221 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685494668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264214068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 0.000008 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2411 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000384 -0.000003015 -0.000002097 2 9 0.000000265 -0.000002034 -0.000000338 3 9 -0.000000345 0.000001785 0.000000292 4 8 -0.000000233 0.000001498 0.000000569 5 7 0.000000101 -0.000000970 0.000002785 6 7 -0.000000126 -0.000000552 -0.000001391 7 7 0.000000101 0.000000526 0.000003737 8 7 0.000000121 -0.000000832 0.000004941 9 7 -0.000000431 0.000001799 -0.000000319 10 6 -0.000000067 0.000000180 0.000000248 11 6 0.000000092 -0.000000373 -0.000001662 12 6 0.000000289 -0.000001191 0.000001282 13 6 -0.000000190 0.000000607 0.000000022 14 6 -0.000000224 0.000001033 -0.000002873 15 6 0.000000362 -0.000001053 -0.000001705 16 6 0.000000232 -0.000000531 -0.000000114 17 6 -0.000000289 0.000002186 0.000000581 18 6 0.000000007 -0.000001330 -0.000001644 19 6 -0.000000052 -0.000000170 -0.000000097 20 6 -0.000000403 0.000002536 0.000000525 21 6 0.000000447 -0.000001390 0.000003730 22 6 0.000000483 -0.000002974 -0.000001760 23 6 -0.000000131 0.000001382 0.000000312 24 6 0.000000163 -0.000000741 -0.000001327 25 6 -0.000000022 0.000000542 0.000005233 26 6 0.000000385 -0.000001573 -0.000001762 27 6 -0.000000212 0.000000943 -0.000000845 28 6 0.000000017 -0.000000942 -0.000001542 29 6 -0.000000171 0.000001449 -0.000000309 30 6 -0.000000041 0.000000654 -0.000000866 31 6 -0.000000118 0.000001248 -0.000000589 32 1 0.000000225 -0.000001309 -0.000001979 33 1 0.000000212 -0.000001319 0.000001482 34 1 0.000000357 -0.000002340 0.000000916 35 1 -0.000000375 0.000001956 -0.000002421 36 1 -0.000000287 0.000001567 -0.000002785 37 1 -0.000000161 0.000000623 -0.000004042 38 1 -0.000000218 0.000001657 0.000001725 39 1 -0.000000488 0.000003052 0.000000683 40 1 0.000000185 -0.000001125 -0.000000239 41 1 -0.000000621 0.000003806 0.000000757 42 1 0.000000358 -0.000002605 0.000003349 43 1 0.000000649 -0.000003912 -0.000002052 44 1 -0.000000143 0.000001463 0.000005925 45 1 0.000000385 -0.000002764 -0.000002239 46 1 -0.000000257 0.000001484 -0.000000357 47 1 0.000000229 -0.000001599 -0.000001803 48 1 -0.000000446 0.000002666 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 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 110 161 DE= -8.32D-11 DEPred=-1.19D-10 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00036 0.00312 0.00377 0.00423 0.00465 Eigenvalues --- 0.00670 0.01092 0.01227 0.01480 0.01598 Eigenvalues --- 0.01853 0.01954 0.02039 0.02100 0.02145 Eigenvalues --- 0.02158 0.02174 0.02199 0.02204 0.02211 Eigenvalues --- 0.02214 0.02233 0.02251 0.02255 0.02275 Eigenvalues --- 0.02281 0.02286 0.02322 0.02398 0.02504 Eigenvalues --- 0.02560 0.02760 0.03586 0.04104 0.04797 Eigenvalues --- 0.05010 0.05106 0.05558 0.05617 0.05647 Eigenvalues --- 0.05742 0.05997 0.06662 0.06888 0.07232 Eigenvalues --- 0.07803 0.08574 0.08928 0.09346 0.12407 Eigenvalues --- 0.14594 0.14948 0.15376 0.15845 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16034 0.16131 0.16175 0.16451 0.17129 Eigenvalues --- 0.17994 0.19428 0.21972 0.22122 0.22693 Eigenvalues --- 0.22954 0.23114 0.23295 0.24031 0.24298 Eigenvalues --- 0.24603 0.24871 0.24944 0.25068 0.25212 Eigenvalues --- 0.25931 0.26153 0.26729 0.27548 0.28319 Eigenvalues --- 0.29122 0.29685 0.30162 0.31574 0.32303 Eigenvalues --- 0.32744 0.33810 0.34369 0.34521 0.34540 Eigenvalues --- 0.34587 0.34703 0.34793 0.35211 0.35477 Eigenvalues --- 0.35494 0.35530 0.35629 0.35678 0.35737 Eigenvalues --- 0.35795 0.36065 0.36191 0.36424 0.36515 Eigenvalues --- 0.39050 0.40856 0.42051 0.42641 0.43091 Eigenvalues --- 0.43562 0.44362 0.46044 0.46249 0.46708 Eigenvalues --- 0.47080 0.47604 0.47724 0.47903 0.48181 Eigenvalues --- 0.49344 0.49541 0.50199 0.52241 0.52600 Eigenvalues --- 0.53474 0.54837 0.56095 0.60210 0.64053 Eigenvalues --- 0.65501 0.76569 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.98983481D-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: 0.32515 0.67485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.180804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705484 2.595698 2 9 0 -3.549875 -0.990155 1.769158 3 9 0 -6.992496 -0.954791 -1.395927 4 8 0 -0.814893 0.233620 -1.268190 5 7 0 -2.115240 2.018404 0.699916 6 7 0 1.554686 -1.054362 0.250363 7 7 0 -1.846387 2.725124 -0.422526 8 7 0 -3.654831 3.571693 0.625272 9 7 0 8.629494 0.996558 -1.668708 10 6 0 -1.513367 -0.223572 -0.136413 11 6 0 -0.879276 -1.582868 0.286751 12 6 0 -1.363370 0.816525 1.001570 13 6 0 -2.998599 -0.432831 -0.467605 14 6 0 -0.818243 -2.562398 -0.889775 15 6 0 0.488382 -1.411222 0.896983 16 6 0 -3.943185 -0.800847 0.488934 17 6 0 -3.470795 -0.251711 -1.767524 18 6 0 2.657455 -0.985953 1.075780 19 6 0 -5.286571 -0.982340 0.210819 20 6 0 -4.810208 -0.423490 -2.099755 21 6 0 -3.199302 2.529223 1.301095 22 6 0 2.415494 -1.303146 2.383786 23 6 0 -5.696051 -0.785869 -1.098664 24 6 0 3.952198 -0.574303 0.499651 25 6 0 -2.796620 3.644129 -0.421142 26 6 0 5.150549 -0.725498 1.208341 27 6 0 3.987699 -0.017278 -0.784470 28 6 0 6.355419 -0.321158 0.656526 29 6 0 5.187304 0.388553 -1.347606 30 6 0 6.376839 0.239151 -0.626074 31 6 0 7.622648 0.657793 -1.203001 32 1 0 -1.531805 -1.999885 1.058746 33 1 0 -0.308669 1.079697 1.102066 34 1 0 -1.729341 0.428581 1.951066 35 1 0 -0.158113 -2.178114 -1.668076 36 1 0 -1.813804 -2.713992 -1.313564 37 1 0 -0.436507 -3.528267 -0.550788 38 1 0 -1.009720 1.181091 -1.368013 39 1 0 -2.757240 0.025060 -2.533753 40 1 0 -5.983817 -1.264710 0.989130 41 1 0 -5.164357 -0.280474 -3.113286 42 1 0 -3.607969 2.119666 2.213443 43 1 0 3.100203 -1.310026 3.218792 44 1 0 -2.865139 4.390470 -1.199276 45 1 0 5.151560 -1.173582 2.195746 46 1 0 3.060968 0.095189 -1.334454 47 1 0 7.278864 -0.442940 1.210991 48 1 0 5.206622 0.821555 -2.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601436 4.266525 6.292171 0.000000 5 N 5.072881 3.500412 6.084412 2.958006 0.000000 6 N 2.560173 5.326105 8.704855 3.095126 4.807530 7 N 5.961414 4.637741 6.400916 2.826079 1.353369 8 N 7.157568 4.704248 5.976145 4.774221 2.188291 9 N 9.348760 12.810268 15.745753 9.483613 11.050061 10 C 3.851397 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111420 6.371604 2.391990 3.829814 12 C 3.662613 2.938381 6.369663 2.406744 1.449421 13 C 5.013790 2.370153 4.133453 2.419436 2.855168 14 C 3.921333 4.123553 6.400155 2.821511 5.019270 15 C 1.745436 4.152771 7.837685 3.015295 4.310455 16 C 5.233185 1.352592 3.588133 3.734143 3.366611 17 C 6.249743 3.613817 3.610372 2.745669 3.616519 18 C 2.534640 6.245938 9.961519 4.363342 5.652085 19 C 6.540929 2.333366 2.343624 4.864353 4.393293 20 C 7.397919 4.108290 2.353728 4.133502 4.589538 21 C 5.940772 3.567633 5.813829 4.190040 1.340725 22 C 1.715843 6.005111 10.144844 5.112141 5.864783 23 C 7.495837 3.587786 1.340772 4.989369 4.890914 24 C 3.982047 7.620084 11.114149 5.148122 6.601216 25 C 7.097632 5.180868 6.301242 4.034391 2.089026 26 C 4.706722 8.722496 12.421286 6.529901 7.783264 27 C 4.968615 8.017638 11.037096 4.833407 6.602520 28 C 6.080643 9.990013 13.519648 7.444843 8.787918 29 C 6.287031 9.378344 12.253752 6.004721 7.757313 30 C 6.760105 10.285328 13.444600 7.220342 8.777209 31 C 8.191297 11.677959 14.705104 8.448447 10.014930 32 H 2.775945 2.365766 6.077564 3.304109 4.076249 33 H 3.336520 3.903167 7.419747 2.567143 2.075234 34 H 3.342395 2.315221 6.388809 3.352288 2.059571 35 H 4.387246 4.972914 6.948336 2.531349 5.200818 36 H 4.788430 3.935573 5.469957 3.112603 5.151751 37 H 3.828439 4.638665 7.093520 3.848329 5.928572 38 H 5.213328 4.583507 6.352667 0.972432 2.489900 39 H 6.456323 4.491545 4.493567 2.327630 3.852558 40 H 6.947515 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597329 4.752527 5.396523 42 H 5.819435 3.141934 5.825364 4.845639 2.128205 43 H 2.452852 6.813757 11.103350 6.151733 6.680122 44 H 8.044339 6.183170 6.756151 4.635479 3.129851 45 H 4.440705 8.713816 12.665942 7.041138 8.076675 46 H 4.896770 7.383334 10.108332 3.878898 5.884773 47 H 6.781882 10.856914 14.516533 8.491936 9.724640 48 H 7.107953 9.841446 12.363961 6.144573 8.018158 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611965 10.690416 12.759244 0.000000 10 C 3.201993 2.981203 4.423807 10.330260 0.000000 11 C 2.490947 4.471820 5.864111 10.044599 1.558469 12 C 3.546770 2.429837 3.603241 10.345053 1.548969 13 C 4.651256 3.361890 4.202527 11.777026 1.536031 14 C 3.033955 5.406782 6.925942 10.125840 2.553598 15 C 1.297101 4.929666 6.486100 8.868927 2.546649 16 C 5.508882 4.202355 4.384157 12.882482 2.574553 17 C 5.474630 3.648187 4.514174 12.164905 2.548105 18 C 1.379164 6.025082 7.798721 6.864969 4.409807 19 C 6.841750 5.097183 4.855261 14.181167 3.864371 20 C 6.814172 4.638006 4.972138 13.521388 3.842374 21 C 6.045372 2.199915 1.323248 12.291835 3.533651 22 C 2.313953 6.501229 7.981559 7.766926 4.790912 23 C 7.380051 5.253965 5.111446 14.447257 4.328620 24 C 2.457777 6.734999 8.664408 5.389478 5.513619 25 C 6.438990 1.321936 1.355270 11.795004 4.084963 26 C 3.735787 7.970172 9.815322 4.831764 6.816750 27 C 2.840066 6.456650 8.560161 4.832804 5.542947 28 C 4.873356 8.815544 10.740595 3.509203 7.909240 29 C 4.222727 7.469146 9.602499 3.510192 6.836716 30 C 5.068972 8.593191 10.644534 2.595227 7.918916 31 C 6.470232 9.723457 11.790459 1.159907 9.240194 32 H 3.327750 4.961737 5.978095 10.939363 2.141035 33 H 2.958326 2.719630 4.199307 9.358144 2.164171 34 H 3.984512 3.304806 3.917192 10.987757 2.197615 35 H 2.806583 5.333236 7.109625 9.343478 2.828948 36 H 4.067796 5.511714 6.830689 11.088587 2.770946 37 H 3.275195 6.411638 7.883537 10.193928 3.500335 38 H 3.767302 1.994492 4.084701 9.645668 1.934833 39 H 5.244918 3.546446 4.833603 11.460795 2.712247 40 H 7.577536 5.918604 5.380275 15.024190 4.726070 41 H 7.553713 5.223288 5.576260 13.927955 4.711129 42 H 6.370333 3.227705 2.152409 12.887512 3.924276 43 H 3.356420 7.349175 8.728574 7.731820 5.807134 44 H 7.161180 2.101089 2.150113 11.994398 4.924058 45 H 4.090994 8.427723 10.126033 5.633785 7.124798 46 H 2.470222 5.641835 7.812078 5.650900 4.739352 47 H 5.836339 9.796694 11.662163 3.491278 8.897581 48 H 4.855122 7.553148 9.741095 3.492707 7.149258 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843068 4.491977 17 C 3.564828 3.640090 1.394835 3.625707 4.911125 18 C 3.672512 4.406979 5.888882 4.292909 2.217589 19 C 4.448667 4.387790 2.448884 4.865577 5.831367 20 C 4.742552 4.799641 2.438428 4.687725 6.166937 21 C 4.829152 2.528576 3.455770 6.032741 5.411971 22 C 3.915522 4.547894 6.180638 4.770637 2.436396 23 C 5.075027 5.074522 2.792690 5.195450 6.528468 24 C 4.940210 5.517390 7.019201 5.351648 3.585572 25 C 5.612381 3.474718 4.082225 6.531047 6.171326 26 C 6.159806 6.697144 8.324847 6.588078 4.722601 27 C 5.223604 5.702552 7.005815 5.439284 4.124995 28 C 7.353194 7.809807 9.421985 7.673046 5.972285 29 C 6.584909 6.972310 8.273940 6.707035 5.509740 30 C 7.536857 7.930537 9.400825 7.725763 6.302171 31 C 8.917547 9.253856 10.702390 9.039711 7.719359 32 H 1.093467 2.822021 2.633798 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182338 2.623362 34 H 2.745629 1.089025 2.864090 4.224504 3.068267 35 H 2.166967 4.188976 3.543375 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092574 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224086 2.423407 2.714981 3.778768 3.754278 39 H 3.750657 3.881727 2.129997 3.627301 4.936286 40 H 5.162451 5.067566 3.424270 5.647782 6.474513 41 H 5.623024 5.708148 3.422477 5.388867 7.022415 42 H 4.986648 2.864444 3.751611 6.271703 5.565998 43 H 4.950511 5.418650 7.180138 5.814033 3.496090 44 H 6.467820 4.457815 4.880306 7.254512 7.021398 45 H 6.338988 6.915988 8.606233 6.862055 4.846492 46 H 4.579269 5.054908 6.143988 4.723218 3.723813 47 H 8.289084 8.736036 10.413647 8.629511 6.866354 48 H 7.051656 7.371522 8.509390 7.060945 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629262 6.795509 0.000000 19 C 1.383825 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507468 4.150148 6.834386 4.228057 4.783233 22 C 6.653990 7.279237 1.367493 8.009152 8.549077 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898640 7.768203 1.475717 9.252284 9.141084 25 C 4.679814 4.176701 7.309266 5.291828 4.839195 26 C 9.122458 9.132788 2.510165 10.487826 10.500067 27 C 8.070593 7.526652 2.483628 9.377314 8.904951 28 C 10.311132 10.121034 3.780564 11.669265 11.501252 29 C 9.389003 8.691889 3.763270 10.677550 10.058598 30 C 10.432053 9.925711 4.269777 11.757021 11.303134 31 C 11.779591 11.144970 5.705075 13.089570 12.511964 32 H 2.752660 3.847544 4.310249 3.981538 4.817581 33 H 4.137884 4.472833 3.614622 5.461302 5.724953 34 H 2.924112 4.162135 4.691589 4.203932 5.160128 35 H 4.569063 3.833377 4.108214 5.591172 4.990696 36 H 3.382809 3.002420 5.356047 4.169229 3.852653 37 H 4.562525 4.628517 4.322232 5.530362 5.582849 38 H 3.997693 2.875660 4.910843 5.046246 4.189730 39 H 3.350407 1.082991 6.585576 3.865882 2.145746 40 H 2.151637 3.865306 8.646202 1.082430 3.409725 41 H 3.839016 2.163343 8.900939 3.399592 1.083106 42 H 3.408180 4.635768 7.084821 4.055940 5.149437 43 H 7.571044 8.316333 2.212137 8.915899 9.573270 44 H 5.564351 4.715885 8.036221 6.059603 5.269570 45 H 9.261022 9.534273 2.740454 10.626904 10.874318 46 H 7.292859 6.555289 2.672250 8.557472 7.925284 47 H 11.250949 11.156312 4.655166 12.616713 12.534237 48 H 9.713967 8.762342 4.630496 10.948709 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794000 8.842636 0.000000 24 C 7.836973 2.538235 9.782029 0.000000 25 C 2.090758 7.714226 5.337660 8.011840 0.000000 26 C 8.962245 3.032470 11.089394 1.400410 9.214465 27 C 7.904887 3.763394 9.719283 1.400180 7.717829 28 C 9.991639 4.412566 12.187476 2.421603 10.032183 29 C 9.051698 4.946520 10.949368 2.421763 8.671802 30 C 10.032990 5.208665 12.125538 2.794252 9.787145 31 C 11.264428 6.620028 13.397119 4.229572 10.866952 32 H 4.832401 4.221652 4.844502 5.693782 5.970320 33 H 3.239830 3.839507 6.111255 4.610163 3.884118 34 H 2.644985 4.512846 5.148838 5.949140 4.135965 35 H 6.342227 4.879202 5.738583 4.915883 6.512687 36 H 6.020578 5.792051 4.340010 6.411926 6.495233 37 H 6.910549 4.657983 5.956821 5.393520 7.551835 38 H 3.706194 5.655044 5.089517 5.584819 3.186870 39 H 4.601339 7.259719 3.369524 7.387648 4.190745 40 H 4.716437 8.514398 2.161246 9.971993 6.020282 41 H 5.589509 9.419013 2.144021 9.810771 5.315669 42 H 1.080335 6.930135 4.875681 8.206746 3.150129 43 H 7.622412 1.079864 9.812709 2.942943 8.518526 44 H 3.134926 8.552232 5.900735 8.602988 1.080376 45 H 9.178674 2.745579 11.343462 2.162023 9.655672 46 H 7.215374 4.024586 8.804387 2.146265 6.909446 47 H 10.891917 5.076197 13.183343 3.404404 10.994698 48 H 9.318929 5.884795 11.090362 3.404816 8.700900 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804432 6.147609 8.073921 7.526060 8.390384 33 H 5.750921 4.818833 6.824293 6.056756 6.956220 34 H 7.015442 6.353463 8.222000 7.663081 8.508095 35 H 6.210134 4.757912 7.160877 5.938347 7.045178 36 H 7.669180 6.419474 8.737454 7.657836 8.733860 37 H 6.493477 5.652898 7.607458 6.899540 7.785935 38 H 6.944177 5.172118 7.784650 6.247530 7.483246 39 H 8.780646 6.968213 9.661175 8.040824 9.333621 40 H 11.149570 10.204552 12.379728 11.532023 12.556126 41 H 11.192489 9.447369 12.120989 10.522457 11.817590 42 H 9.263737 8.440864 10.375486 9.645447 10.549672 43 H 2.930444 4.299413 4.259049 5.300297 5.283870 44 H 9.809230 8.158534 10.519607 8.993285 10.147716 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270255 3.313874 0.000000 34 H 9.872201 2.594745 1.778499 0.000000 35 H 8.294510 3.058489 4.278982 4.728827 0.000000 36 H 10.021366 2.493457 4.742655 4.532186 1.775994 37 H 9.104859 2.475121 4.897101 4.856679 1.774471 38 H 8.649788 4.034890 2.569639 3.478564 3.478438 39 H 10.483956 4.302109 4.508541 4.618767 3.515514 40 H 13.915364 4.512842 6.141360 4.679009 6.467912 41 H 12.962910 5.792897 6.572440 6.160337 5.545462 42 H 11.829451 4.755469 3.633466 2.541231 6.740817 43 H 6.623977 5.157247 4.670301 5.287190 5.937312 44 H 11.132230 6.907465 4.774194 5.187606 7.119976 45 H 4.583851 6.829562 6.007287 7.069200 6.643104 46 H 4.598122 5.586618 4.273212 5.818320 3.954958 47 H 2.675286 8.948471 7.739570 9.080474 8.161402 48 H 2.675749 8.057726 6.507040 8.166153 6.183168 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977585 4.813988 0.000000 39 H 3.143460 4.684451 2.397746 0.000000 40 H 4.979140 6.186088 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737421 2.494678 4.297680 42 H 6.246844 7.042605 4.523124 5.258040 4.312493 43 H 6.830874 5.624824 6.643486 8.317684 9.353762 44 H 7.182740 8.308139 3.710952 4.566101 6.818822 45 H 7.950121 6.656913 7.497082 9.292687 11.200931 46 H 5.626307 5.096656 4.213170 5.940941 9.436975 47 H 9.706063 8.494119 8.831159 10.722198 13.289968 48 H 7.927334 7.346540 6.302331 8.005908 11.860435 41 42 43 44 45 41 H 0.000000 42 H 6.046243 0.000000 43 H 10.462224 7.600861 0.000000 44 H 5.546852 4.165933 9.359502 0.000000 45 H 11.636220 9.358159 2.296368 10.332101 0.000000 46 H 8.423855 7.820537 4.765314 7.320277 4.294493 47 H 13.174199 11.229203 4.716388 11.492260 2.455403 48 H 10.457901 10.006369 6.316234 8.899134 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687597354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266316836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. 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 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1532 432. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 -0.000003229 -0.000002098 2 9 0.000000377 -0.000002084 -0.000000456 3 9 -0.000000242 0.000001789 0.000000336 4 8 -0.000000272 0.000001575 0.000000541 5 7 0.000000327 -0.000000697 0.000003088 6 7 -0.000000007 -0.000000265 -0.000001497 7 7 -0.000000061 0.000000538 0.000003654 8 7 0.000000226 -0.000000674 0.000005167 9 7 -0.000000248 0.000001777 -0.000000339 10 6 -0.000000028 0.000000144 0.000000080 11 6 0.000000049 -0.000000317 -0.000001677 12 6 0.000000108 -0.000001214 0.000001394 13 6 0.000000025 0.000000579 0.000000282 14 6 -0.000000188 0.000001081 -0.000002729 15 6 0.000000127 -0.000001196 -0.000001638 16 6 -0.000000048 -0.000000610 -0.000000031 17 6 -0.000000362 0.000002101 0.000000374 18 6 0.000000264 -0.000001358 -0.000001566 19 6 0.000000072 -0.000000175 -0.000000063 20 6 -0.000000475 0.000002576 0.000000549 21 6 0.000000105 -0.000001603 0.000003762 22 6 0.000000408 -0.000002909 -0.000001932 23 6 -0.000000229 0.000001364 0.000000207 24 6 0.000000112 -0.000000714 -0.000001324 25 6 0.000000055 0.000000481 0.000004847 26 6 0.000000135 -0.000001582 -0.000001751 27 6 -0.000000163 0.000000769 -0.000000559 28 6 0.000000150 -0.000000954 -0.000001468 29 6 -0.000000228 0.000001549 -0.000000522 30 6 -0.000000124 0.000000562 -0.000000783 31 6 -0.000000195 0.000001344 -0.000000639 32 1 0.000000090 -0.000001265 -0.000001973 33 1 0.000000236 -0.000001343 0.000001394 34 1 0.000000441 -0.000002313 0.000000996 35 1 -0.000000362 0.000001971 -0.000002462 36 1 -0.000000331 0.000001578 -0.000002803 37 1 -0.000000168 0.000000646 -0.000004011 38 1 -0.000000205 0.000001607 0.000001694 39 1 -0.000000482 0.000003087 0.000000659 40 1 0.000000171 -0.000001092 -0.000000281 41 1 -0.000000571 0.000003790 0.000000784 42 1 0.000000536 -0.000002641 0.000003354 43 1 0.000000566 -0.000003972 -0.000002047 44 1 -0.000000143 0.000001458 0.000005888 45 1 0.000000410 -0.000002700 -0.000002305 46 1 -0.000000260 0.000001498 -0.000000380 47 1 0.000000231 -0.000001595 -0.000001820 48 1 -0.000000412 0.000002637 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000001626 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 0.000000042 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 110 162 DE= -2.36D-11 DEPred=-1.18D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00038 0.00314 0.00415 0.00434 0.00472 Eigenvalues --- 0.00682 0.01091 0.01236 0.01480 0.01602 Eigenvalues --- 0.01854 0.01958 0.02039 0.02100 0.02145 Eigenvalues --- 0.02157 0.02173 0.02199 0.02204 0.02211 Eigenvalues --- 0.02213 0.02232 0.02251 0.02255 0.02276 Eigenvalues --- 0.02281 0.02287 0.02323 0.02397 0.02504 Eigenvalues --- 0.02565 0.02758 0.03585 0.04095 0.04801 Eigenvalues --- 0.05011 0.05151 0.05557 0.05617 0.05648 Eigenvalues --- 0.05745 0.05999 0.06664 0.06924 0.07232 Eigenvalues --- 0.07804 0.08613 0.08927 0.09347 0.12441 Eigenvalues --- 0.14601 0.14998 0.15376 0.15845 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16033 0.16133 0.16175 0.16451 0.17129 Eigenvalues --- 0.17994 0.19454 0.21976 0.22122 0.22692 Eigenvalues --- 0.22954 0.23132 0.23296 0.24031 0.24298 Eigenvalues --- 0.24603 0.24876 0.24952 0.25086 0.25205 Eigenvalues --- 0.25931 0.26157 0.26730 0.27549 0.28337 Eigenvalues --- 0.29155 0.29688 0.30216 0.31569 0.32300 Eigenvalues --- 0.32790 0.33810 0.34380 0.34522 0.34539 Eigenvalues --- 0.34590 0.34703 0.34792 0.35218 0.35477 Eigenvalues --- 0.35495 0.35530 0.35629 0.35679 0.35737 Eigenvalues --- 0.35797 0.36065 0.36199 0.36425 0.36522 Eigenvalues --- 0.38976 0.40854 0.42065 0.42642 0.43103 Eigenvalues --- 0.43554 0.44361 0.46040 0.46237 0.46713 Eigenvalues --- 0.47078 0.47610 0.47724 0.47905 0.48198 Eigenvalues --- 0.49363 0.49546 0.50206 0.52241 0.52601 Eigenvalues --- 0.53470 0.54854 0.56082 0.60145 0.63985 Eigenvalues --- 0.65514 0.74338 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.82113368D-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: 0.47981 0.52019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 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0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 -0.00000 0.00000 -1.03089 D63 1.93034 0.00000 0.00001 -0.00001 0.00000 1.93034 D64 -1.22094 0.00000 0.00001 -0.00001 -0.00000 -1.22095 D65 -2.17154 0.00000 0.00001 -0.00001 0.00000 -2.17153 D66 0.96037 0.00000 0.00001 -0.00001 0.00000 0.96037 D67 -0.10450 0.00000 0.00001 -0.00001 0.00000 -0.10450 D68 3.02740 0.00000 0.00001 -0.00001 -0.00000 3.02740 D69 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13146 D71 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13987 D72 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 -0.00000 0.00000 0.00000 -3.13343 D74 0.01570 -0.00000 -0.00000 0.00000 -0.00000 0.01570 D75 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 -0.00000 -0.00000 -0.00000 -3.13131 D77 3.13837 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 0.00000 -0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00001 3.13047 D88 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92710 -0.00000 -0.00003 -0.00001 -0.00003 -2.92713 D90 0.21616 -0.00000 -0.00003 -0.00001 -0.00003 0.21613 D91 0.22935 -0.00000 -0.00003 -0.00001 -0.00004 0.22931 D92 -2.91057 -0.00000 -0.00003 -0.00001 -0.00004 -2.91061 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13045 D102 0.02449 -0.00000 -0.00000 -0.00000 -0.00001 0.02448 D103 0.00949 0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13256 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.427917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705486 2.595691 2 9 0 -3.549864 -0.990174 1.769154 3 9 0 -6.992497 -0.954796 -1.395919 4 8 0 -0.814896 0.233636 -1.268192 5 7 0 -2.115249 2.018408 0.699923 6 7 0 1.554690 -1.054350 0.250361 7 7 0 -1.846405 2.725130 -0.422519 8 7 0 -3.654859 3.571678 0.625279 9 7 0 8.629513 0.996521 -1.668707 10 6 0 -1.513368 -0.223562 -0.136414 11 6 0 -0.879273 -1.582859 0.286744 12 6 0 -1.363372 0.816531 1.001572 13 6 0 -2.998600 -0.432825 -0.467605 14 6 0 -0.818238 -2.562384 -0.889787 15 6 0 0.488385 -1.411215 0.896977 16 6 0 -3.943181 -0.800855 0.488934 17 6 0 -3.470800 -0.251693 -1.767521 18 6 0 2.657459 -0.985948 1.075779 19 6 0 -5.286566 -0.982354 0.210820 20 6 0 -4.810214 -0.423475 -2.099749 21 6 0 -3.199318 2.529214 1.301102 22 6 0 2.415496 -1.303148 2.383783 23 6 0 -5.696052 -0.785870 -1.098659 24 6 0 3.952204 -0.574301 0.499652 25 6 0 -2.796649 3.644124 -0.421136 26 6 0 5.150549 -0.725469 1.208357 27 6 0 3.987713 -0.017311 -0.784484 28 6 0 6.355422 -0.321137 0.656542 29 6 0 5.187321 0.388511 -1.347620 30 6 0 6.376850 0.239136 -0.626074 31 6 0 7.622663 0.657767 -1.203001 32 1 0 -1.531801 -1.999880 1.058736 33 1 0 -0.308672 1.079708 1.102063 34 1 0 -1.729336 0.428583 1.951068 35 1 0 -0.158108 -2.178096 -1.668086 36 1 0 -1.813798 -2.713976 -1.313577 37 1 0 -0.436502 -3.528253 -0.550803 38 1 0 -1.009726 1.181106 -1.368011 39 1 0 -2.757250 0.025090 -2.533750 40 1 0 -5.983808 -1.264735 0.989131 41 1 0 -5.164367 -0.280450 -3.113277 42 1 0 -3.607979 2.119652 2.213450 43 1 0 3.100203 -1.310037 3.218789 44 1 0 -2.865176 4.390463 -1.199270 45 1 0 5.151554 -1.173522 2.195776 46 1 0 3.060987 0.095135 -1.334480 47 1 0 7.278862 -0.442897 1.211019 48 1 0 5.206646 0.821485 -2.341287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601440 4.266524 6.292172 0.000000 5 N 5.072885 3.500420 6.084410 2.958007 0.000000 6 N 2.560173 5.326098 8.704857 3.095133 4.807536 7 N 5.961421 4.637746 6.400908 2.826078 1.353370 8 N 7.157572 4.704250 5.976122 4.774217 2.188291 9 N 9.348762 12.810272 15.745769 9.483632 11.050094 10 C 3.851399 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111410 6.371602 2.391991 3.829814 12 C 3.662617 2.938387 6.369663 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855166 14 C 3.921331 4.123541 6.400154 2.821511 5.019270 15 C 1.745436 4.152761 7.837683 3.015299 4.310459 16 C 5.233178 1.352592 3.588132 3.734143 3.366615 17 C 6.249745 3.613817 3.610372 2.745669 3.616512 18 C 2.534641 6.245930 9.961521 4.363351 5.652094 19 C 6.540921 2.333366 2.343623 4.864353 4.393295 20 C 7.397919 4.108290 2.353728 4.133503 4.589531 21 C 5.940775 3.567638 5.813816 4.190037 1.340725 22 C 1.715843 6.005101 10.144842 5.112148 5.864790 23 C 7.495832 3.587786 1.340772 4.989370 4.890912 24 C 3.982048 7.620080 11.114154 5.148133 6.601230 25 C 7.097638 5.180870 6.301223 4.034386 2.089026 26 C 4.706721 8.722486 12.421288 6.529909 7.783264 27 C 4.968618 8.017644 11.037108 4.833426 6.602558 28 C 6.080643 9.990006 13.519654 7.444853 8.787925 29 C 6.287034 9.378351 12.253765 6.004741 7.757354 30 C 6.760106 10.285329 13.444611 7.220358 8.777234 31 C 8.191298 11.677962 14.705117 8.448464 10.014959 32 H 2.775943 2.365751 6.077559 3.304109 4.076247 33 H 3.336531 3.903172 7.419747 2.567141 2.075234 34 H 3.342393 2.315229 6.388812 3.352288 2.059572 35 H 4.387245 4.972906 6.948338 2.531351 5.200819 36 H 4.788428 3.935563 5.469955 3.112601 5.151749 37 H 3.828436 4.638650 7.093516 3.848329 5.928571 38 H 5.213333 4.583510 6.352669 0.972432 2.489901 39 H 6.456328 4.491545 4.493567 2.327631 3.852547 40 H 6.947504 2.570584 2.608060 5.835947 5.082167 41 H 8.350634 5.191191 2.597330 4.752528 5.396514 42 H 5.819434 3.141940 5.825352 4.845637 2.128205 43 H 2.452850 6.813747 11.103347 6.151742 6.680133 44 H 8.044347 6.183170 6.756126 4.635473 3.129852 45 H 4.440702 8.713800 12.665942 7.041143 8.076659 46 H 4.896774 7.383346 10.108346 3.878923 5.884828 47 H 6.781880 10.856903 14.516537 8.491944 9.724638 48 H 7.107957 9.841458 12.363979 6.144597 8.018212 6 7 8 9 10 6 N 0.000000 7 N 5.128809 0.000000 8 N 6.977112 2.255001 0.000000 9 N 7.611966 10.690460 12.759295 0.000000 10 C 3.201996 2.981200 4.423800 10.330274 0.000000 11 C 2.490947 4.471818 5.864105 10.044601 1.558469 12 C 3.546773 2.429836 3.603241 10.345073 1.548969 13 C 4.651259 3.361884 4.202513 11.777040 1.536031 14 C 3.033955 5.406779 6.925933 10.125834 2.553597 15 C 1.297101 4.929671 6.486101 8.868929 2.546651 16 C 5.508880 4.202355 4.384149 12.882492 2.574552 17 C 5.474637 3.648173 4.514148 12.164924 2.548106 18 C 1.379164 6.025096 7.798734 6.864971 4.409811 19 C 6.841748 5.097181 4.855249 14.181178 3.864370 20 C 6.814178 4.637993 4.972109 13.521407 3.842375 21 C 6.045376 2.199915 1.323248 12.291873 3.533646 22 C 2.313953 6.501242 7.981570 7.766928 4.790915 23 C 7.380053 5.253957 5.111424 14.447272 4.328620 24 C 2.457777 6.735021 8.664429 5.389479 5.513626 25 C 6.438999 1.321936 1.355270 11.795058 4.084957 26 C 3.735790 7.970179 9.815328 4.831764 6.816752 27 C 2.840063 6.456697 8.560209 4.832806 5.542962 28 C 4.873358 8.815559 10.740610 3.509202 7.909245 29 C 4.222725 7.469197 9.602553 3.510193 6.836731 30 C 5.068972 8.593226 10.644572 2.595228 7.918927 31 C 6.470233 9.723497 11.790504 1.159907 9.240206 32 H 3.327750 4.961734 5.978086 10.939363 2.141034 33 H 2.958330 2.719630 4.199310 9.358164 2.164170 34 H 3.984510 3.304807 3.917193 10.987770 2.197616 35 H 2.806584 5.333236 7.109619 9.343472 2.828948 36 H 4.067797 5.511708 6.830675 11.088583 2.770944 37 H 3.275195 6.411636 7.883528 10.193916 3.500334 38 H 3.767309 1.994491 4.084699 9.645694 1.934833 39 H 5.244929 3.546427 4.833575 11.460818 2.712248 40 H 7.577532 5.918605 5.380268 15.024199 4.726069 41 H 7.553721 5.223271 5.576227 13.927977 4.711130 42 H 6.370334 3.227705 2.152409 12.887544 3.924272 43 H 3.356420 7.349192 8.728591 7.731824 5.807138 44 H 7.161190 2.101088 2.150113 11.994461 4.924051 45 H 4.091000 8.427715 10.126021 5.633783 7.124796 46 H 2.470216 5.641901 7.812144 5.650902 4.739372 47 H 5.836343 9.796701 11.662168 3.491276 8.897584 48 H 4.855119 7.553215 9.741167 3.492710 7.149277 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898757 3.870192 2.494991 0.000000 16 C 3.168586 3.087742 1.393788 3.843061 4.491972 17 C 3.564831 3.640087 1.394835 3.625713 4.911129 18 C 3.672513 4.406984 5.888885 4.292908 2.217589 19 C 4.448662 4.387793 2.448884 4.865571 5.831362 20 C 4.742554 4.799638 2.438428 4.687730 6.166940 21 C 4.829148 2.528576 3.455761 6.032735 5.411972 22 C 3.915522 4.547899 6.180639 4.770636 2.436396 23 C 5.075025 5.074522 2.792690 5.195449 6.528466 24 C 4.940211 5.517398 7.019207 5.351647 3.585573 25 C 5.612376 3.474717 4.082212 6.531039 6.171330 26 C 6.159809 6.697140 8.324849 6.588087 4.722603 27 C 5.223603 5.702578 7.005829 5.439270 4.124994 28 C 7.353197 7.809809 9.421990 7.673051 5.972286 29 C 6.584908 6.972337 8.273954 6.707021 5.509740 30 C 7.536858 7.930552 9.400835 7.725759 6.302171 31 C 8.917548 9.253873 10.702402 9.039706 7.719360 32 H 1.093467 2.822021 2.633794 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182339 2.623367 34 H 2.745629 1.089025 2.864093 4.224504 3.068265 35 H 2.166967 4.188976 3.543377 1.090504 2.754198 36 H 2.171127 4.245855 2.706118 1.092575 3.447287 37 H 2.163814 4.705965 4.019072 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778767 3.754282 39 H 3.750664 3.881723 2.129998 3.627313 4.936294 40 H 5.162444 5.067569 3.424270 5.647773 6.474506 41 H 5.623027 5.708145 3.422477 5.388874 7.022419 42 H 4.986644 2.864443 3.751604 6.271697 5.565996 43 H 4.950510 5.418657 7.180139 5.814030 3.496090 44 H 6.467814 4.457815 4.880292 7.254503 7.021402 45 H 6.338994 6.915974 8.606232 6.862074 4.846496 46 H 4.579266 5.054948 6.144005 4.723192 3.723811 47 H 8.289088 8.736031 10.413650 8.629522 6.866356 48 H 7.051654 7.371557 8.509408 7.060924 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795516 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507465 4.150132 6.834395 4.228052 4.783215 22 C 6.653985 7.279242 1.367493 8.009146 8.549080 23 C 2.365001 2.384211 8.634196 1.386009 1.384998 24 C 7.898642 7.768213 1.475717 9.252286 9.141094 25 C 4.679808 4.176676 7.309282 5.291819 4.839168 26 C 9.122455 9.132797 2.510165 10.487823 10.500075 27 C 8.070602 7.526668 2.483629 9.377323 8.904966 28 C 10.311132 10.121045 3.780564 11.669265 11.501263 29 C 9.389014 8.691907 3.763270 10.677561 10.058615 30 C 10.432060 9.925726 4.269778 11.757028 11.303149 31 C 11.779600 11.144987 5.705076 13.089579 12.511981 32 H 2.752651 3.847545 4.310249 3.981529 4.817579 33 H 4.137886 4.472829 3.614630 5.461304 5.724950 34 H 2.924117 4.162136 4.691588 4.203937 5.160129 35 H 4.569059 3.833386 4.108214 5.591169 4.990703 36 H 3.382802 3.002425 5.356047 4.169223 3.852657 37 H 4.562515 4.628522 4.322230 5.530352 5.582852 38 H 3.997696 2.875659 4.910852 5.046249 4.189730 39 H 3.350407 1.082991 6.585587 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900948 3.399592 1.083106 42 H 3.408178 4.635755 7.084826 4.055936 5.149422 43 H 7.571039 8.316337 2.212137 8.915893 9.573272 44 H 5.564343 4.715857 8.036239 6.059591 5.269539 45 H 9.261015 9.534280 2.740455 10.626897 10.874324 46 H 7.292873 6.555308 2.672250 8.557486 7.925301 47 H 11.250946 11.156322 4.655166 12.616711 12.534246 48 H 9.713983 8.762362 4.630497 10.948725 10.096819 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793987 8.842634 0.000000 24 C 7.836988 2.538236 9.782034 0.000000 25 C 2.090758 7.714241 5.337642 8.011864 0.000000 26 C 8.962245 3.032467 11.089397 1.400410 9.214474 27 C 7.904927 3.763398 9.719295 1.400180 7.717881 28 C 9.991647 4.412565 12.187482 2.421604 10.032202 29 C 9.051743 4.946524 10.949381 2.421763 8.671860 30 C 10.033018 5.208667 12.125549 2.794253 9.787187 31 C 11.264462 6.620030 13.397132 4.229573 10.867000 32 H 4.832395 4.221651 4.844497 5.693782 5.970312 33 H 3.239833 3.839517 6.111254 4.610174 3.884121 34 H 2.644986 4.512844 5.148840 5.949141 4.135965 35 H 6.342223 4.879202 5.738585 4.915883 6.512682 36 H 6.020569 5.792049 4.340008 6.411926 6.495220 37 H 6.910543 4.657980 5.956817 5.393517 7.551827 38 H 3.706193 5.655052 5.089519 5.584833 3.186867 39 H 4.601320 7.259727 3.369524 7.387663 4.190715 40 H 4.716435 8.514390 2.161245 9.971992 6.020277 41 H 5.589488 9.419018 2.144021 9.810783 5.315637 42 H 1.080335 6.930138 4.875671 8.206757 3.150129 43 H 7.622423 1.079864 9.812706 2.942944 8.518545 44 H 3.134926 8.552250 5.900712 8.603017 1.080376 45 H 9.178658 2.745572 11.343462 2.162023 9.655665 46 H 7.215431 4.024591 8.804402 2.146265 6.909516 47 H 10.891915 5.076194 13.183347 3.404404 10.994708 48 H 9.318989 5.884800 11.090380 3.404816 8.700977 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147608 8.073922 7.526059 8.390384 33 H 5.750918 4.818863 6.824295 6.056785 6.956236 34 H 7.015431 6.353481 8.221994 7.663100 8.508102 35 H 6.210144 4.757896 7.160884 5.938331 7.045174 36 H 7.669189 6.419461 8.737460 7.657824 8.733857 37 H 6.493488 5.652876 7.607464 6.899518 7.785927 38 H 6.944184 5.172147 7.784661 6.247561 7.483267 39 H 8.780660 6.968232 9.661192 8.040845 9.333640 40 H 11.149564 10.204559 12.379725 11.532032 12.556130 41 H 11.192500 9.447386 12.121003 10.522476 11.817607 42 H 9.263733 8.440898 10.375489 9.645485 10.549694 43 H 2.930440 4.299420 4.259047 5.300304 5.283874 44 H 9.809245 8.158592 10.519632 8.993350 10.147765 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270274 3.313877 0.000000 34 H 9.872212 2.594746 1.778499 0.000000 35 H 8.294505 3.058488 4.278982 4.728827 0.000000 36 H 10.021362 2.493457 4.742654 4.532187 1.775994 37 H 9.104849 2.475120 4.897103 4.856679 1.774471 38 H 8.649812 4.034890 2.569635 3.478565 3.478439 39 H 10.483977 4.302113 4.508535 4.618766 3.515529 40 H 13.915370 4.512832 6.141364 4.679015 6.467906 41 H 12.962929 5.792898 6.572435 6.160337 5.545473 42 H 11.829479 4.755462 3.633468 2.541231 6.740813 43 H 6.623981 5.157245 4.670314 5.287189 5.937311 44 H 11.132287 6.907457 4.774197 5.187606 7.119970 45 H 4.583850 6.829566 6.007272 7.069178 6.643125 46 H 4.598123 5.586615 4.273257 5.818351 3.954926 47 H 2.675286 8.948473 7.739565 9.080462 8.161414 48 H 2.675750 8.057724 6.507078 8.166182 6.183144 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813988 0.000000 39 H 3.143470 4.684464 2.397741 0.000000 40 H 4.979131 6.186074 6.023268 4.948233 0.000000 41 H 4.515228 6.282293 4.737420 2.494678 4.297680 42 H 6.246836 7.042598 4.523124 5.258025 4.312493 43 H 6.830871 5.624819 6.643496 8.317693 9.353753 44 H 7.182724 8.308131 3.710949 4.566067 6.818815 45 H 7.950138 6.656938 7.497081 9.292700 11.200920 46 H 5.626284 5.096618 4.213212 5.940962 9.436988 47 H 9.706074 8.494132 8.831165 10.722213 13.289962 48 H 7.927314 7.346507 6.302370 8.005931 11.860449 41 42 43 44 45 41 H 0.000000 42 H 6.046226 0.000000 43 H 10.462229 7.600867 0.000000 44 H 5.546813 4.165933 9.359525 0.000000 45 H 11.636230 9.358137 2.296353 10.332097 0.000000 46 H 8.423872 7.820587 4.765324 7.320351 4.294493 47 H 13.174213 11.229196 4.716383 11.492275 2.455402 48 H 10.457922 10.006422 6.316244 8.899220 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833543 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2684386843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2263106159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3225 550. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003146 -0.000002098 2 9 0.000000313 -0.000002085 -0.000000309 3 9 -0.000000291 0.000001755 0.000000303 4 8 -0.000000229 0.000001504 0.000000572 5 7 0.000000313 -0.000000970 0.000002795 6 7 0.000000060 -0.000000409 -0.000001400 7 7 -0.000000135 0.000000373 0.000003933 8 7 0.000000178 -0.000000477 0.000004945 9 7 -0.000000339 0.000001867 -0.000000368 10 6 -0.000000068 0.000000156 0.000000188 11 6 0.000000004 -0.000000339 -0.000001515 12 6 0.000000210 -0.000001166 0.000001340 13 6 -0.000000153 0.000000582 0.000000045 14 6 -0.000000227 0.000001047 -0.000002805 15 6 0.000000085 -0.000001081 -0.000001713 16 6 0.000000160 -0.000000459 -0.000000322 17 6 -0.000000227 0.000002119 0.000000674 18 6 0.000000209 -0.000001398 -0.000001640 19 6 0.000000050 -0.000000170 0.000000058 20 6 -0.000000340 0.000002571 0.000000500 21 6 0.000000479 -0.000001589 0.000003666 22 6 0.000000475 -0.000002878 -0.000001955 23 6 -0.000000291 0.000001419 0.000000243 24 6 0.000000006 -0.000000672 -0.000001388 25 6 -0.000000120 0.000000619 0.000005092 26 6 0.000000273 -0.000001595 -0.000001752 27 6 -0.000000145 0.000000839 -0.000000675 28 6 0.000000197 -0.000000946 -0.000001461 29 6 -0.000000401 0.000001504 -0.000000435 30 6 -0.000000161 0.000000558 -0.000000716 31 6 -0.000000066 0.000001246 -0.000000608 32 1 0.000000237 -0.000001251 -0.000002043 33 1 0.000000189 -0.000001361 0.000001486 34 1 0.000000404 -0.000002301 0.000000907 35 1 -0.000000341 0.000001962 -0.000002496 36 1 -0.000000264 0.000001574 -0.000002784 37 1 -0.000000163 0.000000625 -0.000004035 38 1 -0.000000245 0.000001571 0.000001703 39 1 -0.000000503 0.000002996 0.000000673 40 1 0.000000141 -0.000001080 -0.000000238 41 1 -0.000000613 0.000003765 0.000000731 42 1 0.000000440 -0.000002625 0.000003397 43 1 0.000000625 -0.000003924 -0.000002028 44 1 -0.000000125 0.000001456 0.000005935 45 1 0.000000414 -0.000002834 -0.000002294 46 1 -0.000000218 0.000001553 -0.000000335 47 1 0.000000221 -0.000001660 -0.000001858 48 1 -0.000000428 0.000002754 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001628 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 0.000000076 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 110 163 DE= -2.82D-11 DEPred=-1.43D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00039 0.00313 0.00418 0.00461 0.00567 Eigenvalues --- 0.00707 0.01091 0.01229 0.01484 0.01611 Eigenvalues --- 0.01853 0.01958 0.02039 0.02100 0.02145 Eigenvalues --- 0.02157 0.02175 0.02199 0.02205 0.02211 Eigenvalues --- 0.02213 0.02233 0.02252 0.02255 0.02280 Eigenvalues --- 0.02284 0.02290 0.02325 0.02394 0.02504 Eigenvalues --- 0.02564 0.02761 0.03588 0.04127 0.04792 Eigenvalues --- 0.05012 0.05127 0.05558 0.05618 0.05647 Eigenvalues --- 0.05742 0.06003 0.06667 0.06928 0.07233 Eigenvalues --- 0.07805 0.08569 0.08929 0.09346 0.12411 Eigenvalues --- 0.14595 0.14951 0.15376 0.15844 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16019 Eigenvalues --- 0.16033 0.16131 0.16175 0.16450 0.17128 Eigenvalues --- 0.17997 0.19431 0.21973 0.22122 0.22690 Eigenvalues --- 0.22954 0.23133 0.23290 0.24033 0.24297 Eigenvalues --- 0.24603 0.24880 0.24945 0.25073 0.25206 Eigenvalues --- 0.25931 0.26152 0.26731 0.27549 0.28325 Eigenvalues --- 0.29127 0.29686 0.30182 0.31568 0.32300 Eigenvalues --- 0.32747 0.33810 0.34373 0.34521 0.34539 Eigenvalues --- 0.34587 0.34705 0.34792 0.35215 0.35477 Eigenvalues --- 0.35494 0.35530 0.35629 0.35679 0.35737 Eigenvalues --- 0.35795 0.36065 0.36189 0.36424 0.36513 Eigenvalues --- 0.39005 0.40854 0.42054 0.42642 0.43088 Eigenvalues --- 0.43567 0.44361 0.46050 0.46239 0.46708 Eigenvalues --- 0.47078 0.47603 0.47720 0.47900 0.48175 Eigenvalues --- 0.49347 0.49537 0.50191 0.52244 0.52601 Eigenvalues --- 0.53470 0.54822 0.56082 0.60095 0.63998 Eigenvalues --- 0.65448 0.74160 1.29671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.64137422D-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: 0.63884 0.36116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 -0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 -0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 -0.00000 0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 -0.00000 -0.00000 2.10723 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.058327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705530 2.595693 2 9 0 -3.549874 -0.990130 1.769166 3 9 0 -6.992500 -0.954774 -1.395914 4 8 0 -0.814890 0.233598 -1.268199 5 7 0 -2.115215 2.018404 0.699904 6 7 0 1.554678 -1.054369 0.250366 7 7 0 -1.846361 2.725116 -0.422541 8 7 0 -3.654796 3.571703 0.625258 9 7 0 8.629468 0.996621 -1.668694 10 6 0 -1.513364 -0.223582 -0.136417 11 6 0 -0.879283 -1.582881 0.286753 12 6 0 -1.363354 0.816519 1.001561 13 6 0 -2.998598 -0.432832 -0.467603 14 6 0 -0.818256 -2.562416 -0.889769 15 6 0 0.488377 -1.411242 0.896983 16 6 0 -3.943186 -0.800831 0.488941 17 6 0 -3.470795 -0.251723 -1.767524 18 6 0 2.657450 -0.985971 1.075780 19 6 0 -5.286573 -0.982318 0.210829 20 6 0 -4.810210 -0.423495 -2.099752 21 6 0 -3.199272 2.529233 1.301084 22 6 0 2.415494 -1.303185 2.383782 23 6 0 -5.696054 -0.785857 -1.098655 24 6 0 3.952189 -0.574305 0.499653 25 6 0 -2.796587 3.644128 -0.421159 26 6 0 5.150543 -0.725502 1.208339 27 6 0 3.987683 -0.017262 -0.784460 28 6 0 6.355409 -0.321146 0.656526 29 6 0 5.187283 0.388585 -1.347593 30 6 0 6.376821 0.239182 -0.626066 31 6 0 7.622626 0.657842 -1.202989 32 1 0 -1.531814 -1.999889 1.058749 33 1 0 -0.308650 1.079682 1.102050 34 1 0 -1.729323 0.428583 1.951060 35 1 0 -0.158122 -2.178141 -1.668071 36 1 0 -1.813818 -2.714005 -1.313559 37 1 0 -0.436528 -3.528286 -0.550777 38 1 0 -1.009712 1.181070 -1.368028 39 1 0 -2.757239 0.025035 -2.533757 40 1 0 -5.983820 -1.264674 0.989144 41 1 0 -5.164358 -0.280488 -3.113284 42 1 0 -3.607938 2.119682 2.213435 43 1 0 3.100205 -1.310077 3.218785 44 1 0 -2.865103 4.390466 -1.199296 45 1 0 5.151559 -1.173599 2.195737 46 1 0 3.060950 0.095206 -1.334440 47 1 0 7.278856 -0.442929 1.210987 48 1 0 5.206596 0.821601 -2.341242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601448 4.266525 6.292171 0.000000 5 N 5.072903 3.500406 6.084419 2.958007 0.000000 6 N 2.560173 5.326100 8.704850 3.095117 4.807508 7 N 5.961436 4.637735 6.400921 2.826080 1.353369 8 N 7.157591 4.704237 5.976152 4.774221 2.188291 9 N 9.348760 12.810247 15.745737 9.483591 11.050000 10 C 3.851409 2.892441 5.669383 1.406347 2.467419 11 C 2.834924 3.111424 6.371602 2.391990 3.829814 12 C 3.662634 2.938379 6.369667 2.406745 1.449420 13 C 5.013798 2.370152 4.133453 2.419435 2.855170 14 C 3.921322 4.123561 6.400155 2.821510 5.019271 15 C 1.745436 4.152772 7.837682 3.015297 4.310453 16 C 5.233193 1.352592 3.588132 3.734143 3.366611 17 C 6.249748 3.613817 3.610372 2.745668 3.616528 18 C 2.534641 6.245933 9.961515 4.363339 5.652069 19 C 6.540934 2.333366 2.343623 4.864352 4.393294 20 C 7.397922 4.108289 2.353728 4.133501 4.589547 21 C 5.940793 3.567623 5.813836 4.190040 1.340725 22 C 1.715843 6.005112 10.144843 5.112147 5.864787 23 C 7.495840 3.587786 1.340772 4.989369 4.890921 24 C 3.982048 7.620074 11.114142 5.148111 6.601184 25 C 7.097655 5.180860 6.301249 4.034391 2.089026 26 C 4.706723 8.722489 12.421280 6.529893 7.783236 27 C 4.968614 8.017621 11.037084 4.833388 6.602472 28 C 6.080644 9.990002 13.519640 7.444830 8.787880 29 C 6.287031 9.378324 12.253737 6.004699 7.757257 30 C 6.760105 10.285311 13.444588 7.220323 8.777158 31 C 8.191297 11.677939 14.705089 8.448426 10.014873 32 H 2.775944 2.365771 6.077559 3.304109 4.076249 33 H 3.336546 3.903165 7.419750 2.567142 2.075234 34 H 3.342413 2.315219 6.388814 3.352288 2.059571 35 H 4.387236 4.972921 6.948339 2.531349 5.200818 36 H 4.788422 3.935584 5.469957 3.112600 5.151753 37 H 3.828420 4.638674 7.093518 3.848328 5.928572 38 H 5.213346 4.583505 6.352666 0.972432 2.489901 39 H 6.456327 4.491545 4.493567 2.327629 3.852568 40 H 6.947520 2.570584 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597330 4.752526 5.396535 42 H 5.819454 3.141923 5.825370 4.845638 2.128205 43 H 2.452852 6.813759 11.103350 6.151742 6.680131 44 H 8.044363 6.183162 6.756157 4.635479 3.129852 45 H 4.440707 8.713815 12.665940 7.041134 8.076658 46 H 4.896768 7.383313 10.108318 3.878875 5.884720 47 H 6.781884 10.856905 14.516526 8.491924 9.724605 48 H 7.107952 9.841422 12.363943 6.144547 8.018093 6 7 8 9 10 6 N 0.000000 7 N 5.128780 0.000000 8 N 6.977085 2.255001 0.000000 9 N 7.611964 10.690350 12.759169 0.000000 10 C 3.201983 2.981203 4.423806 10.330238 0.000000 11 C 2.490947 4.471820 5.864110 10.044598 1.558469 12 C 3.546749 2.429837 3.603241 10.345008 1.548969 13 C 4.651249 3.361892 4.202528 11.777006 1.536031 14 C 3.033963 5.406783 6.925943 10.125856 2.553598 15 C 1.297101 4.929666 6.486097 8.868927 2.546649 16 C 5.508876 4.202354 4.384153 12.882463 2.574553 17 C 5.474623 3.648196 4.514183 12.164887 2.548105 18 C 1.379164 6.025068 7.798705 6.864969 4.409801 19 C 6.841745 5.097183 4.855260 14.181149 3.864371 20 C 6.814166 4.638016 4.972149 13.521371 3.842374 21 C 6.045350 2.199915 1.323249 12.291768 3.533650 22 C 2.313953 6.501236 7.981564 7.766926 4.790915 23 C 7.380046 5.253970 5.111452 14.447240 4.328620 24 C 2.457776 6.734969 8.664374 5.389478 5.513607 25 C 6.438970 1.321936 1.355270 11.794930 4.084962 26 C 3.735788 7.970144 9.815291 4.831764 6.816740 27 C 2.840064 6.456601 8.560109 4.832804 5.542928 28 C 4.873356 8.815505 10.740552 3.509202 7.909226 29 C 4.222725 7.469086 9.602435 3.510192 6.836693 30 C 5.068971 8.593137 10.644475 2.595227 7.918897 31 C 6.470231 9.723396 11.790391 1.159907 9.240173 32 H 3.327751 4.961737 5.978093 10.939363 2.141034 33 H 2.958299 2.719630 4.199308 9.358091 2.164170 34 H 3.984491 3.304806 3.917193 10.987713 2.197616 35 H 2.806590 5.333238 7.109626 9.343493 2.828948 36 H 4.067802 5.511715 6.830690 11.088601 2.770946 37 H 3.275210 6.411639 7.883537 10.193959 3.500335 38 H 3.767291 1.994494 4.084701 9.645631 1.934833 39 H 5.244911 3.546459 4.833615 11.460777 2.712246 40 H 7.577532 5.918602 5.380270 15.024172 4.726070 41 H 7.553707 5.223300 5.576276 13.927939 4.711129 42 H 6.370310 3.227705 2.152409 12.887447 3.924274 43 H 3.356420 7.349187 8.728585 7.731821 5.807140 44 H 7.161160 2.101089 2.150113 11.994318 4.924058 45 H 4.090995 8.427707 10.126015 5.633785 7.124793 46 H 2.470220 5.641780 7.812022 5.650900 4.739328 47 H 5.836340 9.796658 11.662122 3.491277 8.897570 48 H 4.855120 7.553077 9.741019 3.492708 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076889 0.000000 15 C 1.507426 2.898752 3.870191 2.494990 0.000000 16 C 3.168593 3.087740 1.393788 3.843073 4.491976 17 C 3.564824 3.640094 1.394835 3.625703 4.911123 18 C 3.672512 4.406965 5.888878 4.292912 2.217589 19 C 4.448667 4.387792 2.448884 4.865581 5.831366 20 C 4.742548 4.799645 2.438428 4.687722 6.166935 21 C 4.829150 2.528576 3.455771 6.032741 5.411968 22 C 3.915522 4.547897 6.180640 4.770633 2.436396 23 C 5.075025 5.074526 2.792690 5.195450 6.528466 24 C 4.940210 5.517363 7.019191 5.351657 3.585572 25 C 5.612380 3.474718 4.082226 6.531048 6.171325 26 C 6.159807 6.697121 8.324839 6.588086 4.722602 27 C 5.223602 5.702513 7.005799 5.439297 4.124993 28 C 7.353195 7.809777 9.421974 7.673056 5.972285 29 C 6.584906 6.972266 8.273921 6.707050 5.509738 30 C 7.536856 7.930497 9.400808 7.725777 6.302170 31 C 8.917545 9.253812 10.702372 9.039726 7.719358 32 H 1.093467 2.822021 2.633795 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182335 2.623358 34 H 2.745628 1.089025 2.864093 4.224503 3.068261 35 H 2.166967 4.188974 3.543378 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092574 3.447286 37 H 2.163814 4.705963 4.019074 1.092491 2.726414 38 H 3.224086 2.423409 2.714979 3.778766 3.754281 39 H 3.750652 3.881732 2.129997 3.627293 4.936284 40 H 5.162452 5.067567 3.424270 5.647788 6.474513 41 H 5.623019 5.708153 3.422477 5.388861 7.022412 42 H 4.986646 2.864443 3.751612 6.271702 5.565992 43 H 4.950511 5.418657 7.180141 5.814027 3.496090 44 H 6.467820 4.457816 4.880307 7.254513 7.021398 45 H 6.338990 6.915976 8.606230 6.862060 4.846494 46 H 4.579266 5.054864 6.143969 4.723232 3.723810 47 H 8.289085 8.736009 10.413637 8.629521 6.866355 48 H 7.051653 7.371471 8.509367 7.060962 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795504 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134268 2.424456 0.000000 21 C 3.507465 4.150156 6.834370 4.228057 4.783243 22 C 6.653991 7.279238 1.367493 8.009152 8.549077 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898631 7.768194 1.475717 9.252276 9.141077 25 C 4.679811 4.176710 7.309252 5.291827 4.839205 26 C 9.122451 9.132781 2.510165 10.487820 10.500060 27 C 8.070577 7.526638 2.483628 9.377300 8.904939 28 C 10.311122 10.121023 3.780564 11.669256 11.501242 29 C 9.388985 8.691873 3.763269 10.677533 10.058582 30 C 10.432038 9.925696 4.269777 11.757007 11.303121 31 C 11.779573 11.144953 5.705075 13.089553 12.511949 32 H 2.752660 3.847538 4.310250 3.981536 4.817574 33 H 4.137884 4.472835 3.614604 5.461303 5.724956 34 H 2.924114 4.162140 4.691573 4.203935 5.160133 35 H 4.569069 3.833376 4.108216 5.591177 4.990696 36 H 3.382816 3.002414 5.356050 4.169235 3.852648 37 H 4.562529 4.628511 4.322240 5.530364 5.582843 38 H 3.997691 2.875660 4.910838 5.046243 4.189730 39 H 3.350407 1.082991 6.585571 3.865882 2.145746 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900935 3.399592 1.083106 42 H 3.408177 4.635774 7.084803 4.055940 5.149445 43 H 7.571046 8.316335 2.212137 8.915900 9.573271 44 H 5.564348 4.715894 8.036207 6.059601 5.269581 45 H 9.261021 9.534269 2.740454 10.626902 10.874315 46 H 7.292840 6.555273 2.672249 8.557455 7.925270 47 H 11.250941 11.156302 4.655166 12.616705 12.534228 48 H 9.713945 8.762322 4.630496 10.948688 10.096780 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794006 8.842636 0.000000 24 C 7.836940 2.538235 9.782021 0.000000 25 C 2.090758 7.714233 5.337666 8.011807 0.000000 26 C 8.962216 3.032471 11.089388 1.400410 9.214435 27 C 7.904837 3.763394 9.719270 1.400180 7.717777 28 C 9.991598 4.412567 12.187468 2.421603 10.032140 29 C 9.051639 4.946520 10.949352 2.421763 8.671738 30 C 10.032936 5.208665 12.125525 2.794252 9.787086 31 C 11.264367 6.620028 13.397103 4.229572 10.866884 32 H 4.832399 4.221653 4.844498 5.693784 5.970319 33 H 3.239831 3.839512 6.111257 4.610131 3.884119 34 H 2.644986 4.512845 5.148843 5.949113 4.135965 35 H 6.342227 4.879197 5.738586 4.915891 6.512688 36 H 6.020580 5.792047 4.340011 6.411933 6.495234 37 H 6.910548 4.657976 5.956819 5.393538 7.551835 38 H 3.706194 5.655054 5.089515 5.584804 3.186870 39 H 4.601349 7.259720 3.369525 7.387640 4.190758 40 H 4.716433 8.514398 2.161245 9.971986 6.020278 41 H 5.589521 9.419013 2.144021 9.810764 5.315684 42 H 1.080335 6.930135 4.875687 8.206713 3.150129 43 H 7.622420 1.079864 9.812709 2.942943 8.518538 44 H 3.134926 8.552240 5.900740 8.602956 1.080376 45 H 9.178657 2.745580 11.343460 2.162023 9.655655 46 H 7.215320 4.024585 8.804372 2.146265 6.909390 47 H 10.891879 5.076198 13.183335 3.404404 10.994657 48 H 9.318860 5.884795 11.090343 3.404816 8.700823 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147607 8.073924 7.526059 8.390384 33 H 5.750893 4.818785 6.824257 6.056703 6.956173 34 H 7.015419 6.353424 8.221970 7.663038 8.508056 35 H 6.210139 4.757927 7.160885 5.938363 7.045190 36 H 7.669187 6.419484 8.737463 7.657848 8.733872 37 H 6.493493 5.652923 7.607479 6.899569 7.785962 38 H 6.944164 5.172089 7.784630 6.247495 7.483216 39 H 8.780638 6.968200 9.661165 8.040808 9.333606 40 H 11.149565 10.204538 12.379720 11.532006 12.556112 41 H 11.192482 9.447358 12.120980 10.522443 11.817577 42 H 9.263708 8.440816 10.375447 9.645390 10.549619 43 H 2.930445 4.299414 4.259050 5.300298 5.283871 44 H 9.809200 8.158482 10.519562 8.993218 10.147655 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270205 3.313875 0.000000 34 H 9.872159 2.594745 1.778499 0.000000 35 H 8.294525 3.058489 4.278977 4.728826 0.000000 36 H 10.021379 2.493457 4.742653 4.532188 1.775994 37 H 9.104889 2.475121 4.897097 4.856678 1.774472 38 H 8.649754 4.034890 2.569640 3.478566 3.478437 39 H 10.483939 4.302103 4.508544 4.618771 3.515509 40 H 13.915347 4.512842 6.141361 4.679012 6.467919 41 H 12.962895 5.792890 6.572443 6.160343 5.545460 42 H 11.829391 4.755466 3.633467 2.541231 6.740816 43 H 6.623978 5.157247 4.670311 5.287192 5.937306 44 H 11.132158 6.907464 4.774195 5.187606 7.119978 45 H 4.583851 6.829567 6.007272 7.069186 6.643105 46 H 4.598122 5.586614 4.273158 5.818278 3.954976 47 H 2.675286 8.948475 7.739539 9.080447 8.161408 48 H 2.675749 8.057724 6.506981 8.166106 6.183188 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813987 0.000000 39 H 3.143449 4.684443 2.397748 0.000000 40 H 4.979149 6.186093 6.023262 4.948233 0.000000 41 H 4.515212 6.282278 4.737421 2.494678 4.297680 42 H 6.246845 7.042603 4.523124 5.258048 4.312490 43 H 6.830869 5.624814 6.643499 8.317687 9.353763 44 H 7.182740 8.308140 3.710953 4.566115 6.818818 45 H 7.950125 6.656922 7.497076 9.292682 11.200931 46 H 5.626318 5.096682 4.213135 5.940926 9.436958 47 H 9.706072 8.494139 8.831140 10.722188 13.289961 48 H 7.927348 7.346573 6.302289 8.005888 11.860414 41 42 43 44 45 41 H 0.000000 42 H 6.046255 0.000000 43 H 10.462225 7.600866 0.000000 44 H 5.546867 4.165933 9.359515 0.000000 45 H 11.636216 9.358141 2.296368 10.332083 0.000000 46 H 8.423842 7.820485 4.765314 7.320220 4.294493 47 H 13.174190 11.229166 4.716389 11.492218 2.455403 48 H 10.457884 10.006303 6.316235 8.899054 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833522 0.0627588 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695632161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274351548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000496 -0.000003123 -0.000002128 2 9 0.000000354 -0.000002077 -0.000000462 3 9 -0.000000339 0.000001780 0.000000305 4 8 -0.000000325 0.000001597 0.000000488 5 7 -0.000000023 -0.000000584 0.000003050 6 7 -0.000000087 -0.000000373 -0.000001419 7 7 0.000000123 0.000000550 0.000003461 8 7 0.000000248 -0.000000875 0.000005212 9 7 -0.000000449 0.000001699 -0.000000256 10 6 0.000000002 0.000000126 0.000000207 11 6 0.000000103 -0.000000340 -0.000001732 12 6 0.000000201 -0.000001252 0.000001270 13 6 -0.000000028 0.000000608 0.000000223 14 6 -0.000000211 0.000001054 -0.000002797 15 6 0.000000292 -0.000001159 -0.000001609 16 6 0.000000091 -0.000000609 0.000000088 17 6 -0.000000384 0.000002176 0.000000352 18 6 0.000000155 -0.000001319 -0.000001587 19 6 -0.000000088 -0.000000180 -0.000000213 20 6 -0.000000503 0.000002558 0.000000543 21 6 0.000000194 -0.000001570 0.000003836 22 6 0.000000448 -0.000002943 -0.000001838 23 6 -0.000000040 0.000001373 0.000000341 24 6 0.000000245 -0.000000768 -0.000001280 25 6 0.000000083 0.000000398 0.000004981 26 6 0.000000140 -0.000001547 -0.000001809 27 6 -0.000000195 0.000000836 -0.000000629 28 6 -0.000000018 -0.000001037 -0.000001380 29 6 -0.000000241 0.000001518 -0.000000473 30 6 -0.000000219 0.000000572 -0.000000813 31 6 0.000000203 0.000001463 -0.000000802 32 1 0.000000122 -0.000001315 -0.000001938 33 1 0.000000245 -0.000001305 0.000001411 34 1 0.000000395 -0.000002322 0.000000975 35 1 -0.000000385 0.000001963 -0.000002412 36 1 -0.000000343 0.000001567 -0.000002809 37 1 -0.000000165 0.000000639 -0.000004028 38 1 -0.000000173 0.000001664 0.000001734 39 1 -0.000000469 0.000003095 0.000000658 40 1 0.000000216 -0.000001111 -0.000000266 41 1 -0.000000579 0.000003808 0.000000794 42 1 0.000000468 -0.000002586 0.000003315 43 1 0.000000590 -0.000003958 -0.000002064 44 1 -0.000000153 0.000001472 0.000005877 45 1 0.000000400 -0.000002704 -0.000002273 46 1 -0.000000270 0.000001491 -0.000000388 47 1 0.000000278 -0.000001586 -0.000001796 48 1 -0.000000404 0.000002636 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001626 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 0.000000068 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 110 164 DE= 5.50D-11 DEPred=-5.06D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00039 0.00313 0.00395 0.00427 0.00473 Eigenvalues --- 0.00679 0.01093 0.01234 0.01482 0.01599 Eigenvalues --- 0.01854 0.01957 0.02039 0.02100 0.02145 Eigenvalues --- 0.02157 0.02174 0.02199 0.02204 0.02211 Eigenvalues --- 0.02213 0.02233 0.02251 0.02255 0.02277 Eigenvalues --- 0.02281 0.02287 0.02323 0.02399 0.02504 Eigenvalues --- 0.02563 0.02758 0.03586 0.04096 0.04801 Eigenvalues --- 0.05012 0.05143 0.05557 0.05617 0.05650 Eigenvalues --- 0.05746 0.06001 0.06665 0.06914 0.07231 Eigenvalues --- 0.07804 0.08604 0.08928 0.09348 0.12443 Eigenvalues --- 0.14600 0.15001 0.15376 0.15844 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16033 0.16131 0.16175 0.16452 0.17128 Eigenvalues --- 0.17996 0.19456 0.21976 0.22122 0.22697 Eigenvalues --- 0.22954 0.23122 0.23298 0.24032 0.24294 Eigenvalues --- 0.24604 0.24872 0.24953 0.25088 0.25212 Eigenvalues --- 0.25932 0.26158 0.26730 0.27549 0.28329 Eigenvalues --- 0.29148 0.29686 0.30195 0.31572 0.32300 Eigenvalues --- 0.32789 0.33810 0.34377 0.34522 0.34540 Eigenvalues --- 0.34592 0.34703 0.34791 0.35214 0.35477 Eigenvalues --- 0.35495 0.35530 0.35629 0.35679 0.35737 Eigenvalues --- 0.35795 0.36065 0.36200 0.36425 0.36521 Eigenvalues --- 0.38998 0.40853 0.42073 0.42643 0.43109 Eigenvalues --- 0.43559 0.44360 0.46037 0.46235 0.46716 Eigenvalues --- 0.47077 0.47611 0.47722 0.47906 0.48201 Eigenvalues --- 0.49336 0.49533 0.50205 0.52243 0.52600 Eigenvalues --- 0.53470 0.54862 0.56081 0.60149 0.63988 Eigenvalues --- 0.65500 0.74135 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.22941060D-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: 0.71425 0.28575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 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 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.732804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705501 2.595693 2 9 0 -3.549869 -0.990154 1.769160 3 9 0 -6.992499 -0.954786 -1.395916 4 8 0 -0.814894 0.233618 -1.268195 5 7 0 -2.115234 2.018406 0.699914 6 7 0 1.554685 -1.054361 0.250362 7 7 0 -1.846385 2.725123 -0.422530 8 7 0 -3.654830 3.571689 0.625268 9 7 0 8.629493 0.996567 -1.668700 10 6 0 -1.513366 -0.223572 -0.136415 11 6 0 -0.879277 -1.582869 0.286748 12 6 0 -1.363364 0.816525 1.001566 13 6 0 -2.998599 -0.432829 -0.467604 14 6 0 -0.818246 -2.562399 -0.889779 15 6 0 0.488382 -1.411227 0.896980 16 6 0 -3.943183 -0.800845 0.488937 17 6 0 -3.470798 -0.251707 -1.767522 18 6 0 2.657455 -0.985958 1.075779 19 6 0 -5.286569 -0.982338 0.210825 20 6 0 -4.810212 -0.423485 -2.099750 21 6 0 -3.199298 2.529222 1.301093 22 6 0 2.415494 -1.303161 2.383783 23 6 0 -5.696053 -0.785865 -1.098657 24 6 0 3.952197 -0.574303 0.499652 25 6 0 -2.796620 3.644126 -0.421147 26 6 0 5.150547 -0.725488 1.208347 27 6 0 3.987700 -0.017286 -0.784472 28 6 0 6.355417 -0.321146 0.656533 29 6 0 5.187304 0.388548 -1.347606 30 6 0 6.376838 0.239156 -0.626070 31 6 0 7.622647 0.657801 -1.202995 32 1 0 -1.531807 -1.999884 1.058742 33 1 0 -0.308662 1.079696 1.102057 34 1 0 -1.729331 0.428583 1.951064 35 1 0 -0.158115 -2.178117 -1.668079 36 1 0 -1.813807 -2.713990 -1.313568 37 1 0 -0.436513 -3.528269 -0.550791 38 1 0 -1.009719 1.181089 -1.368018 39 1 0 -2.757246 0.025064 -2.533753 40 1 0 -5.983814 -1.264708 0.989138 41 1 0 -5.164364 -0.280468 -3.113280 42 1 0 -3.607962 2.119665 2.213441 43 1 0 3.100203 -1.310048 3.218788 44 1 0 -2.865142 4.390465 -1.199282 45 1 0 5.151557 -1.173564 2.195755 46 1 0 3.060970 0.095173 -1.334460 47 1 0 7.278860 -0.442919 1.211002 48 1 0 5.206623 0.821544 -2.341263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601442 4.266524 6.292171 0.000000 5 N 5.072890 3.500414 6.084413 2.958007 0.000000 6 N 2.560173 5.326099 8.704855 3.095127 4.807525 7 N 5.961424 4.637742 6.400914 2.826079 1.353370 8 N 7.157577 4.704245 5.976135 4.774218 2.188291 9 N 9.348761 12.810262 15.745756 9.483614 11.050052 10 C 3.851402 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371603 2.391991 3.829814 12 C 3.662622 2.938383 6.369664 2.406744 1.449421 13 C 5.013791 2.370152 4.133453 2.419435 2.855168 14 C 3.921329 4.123550 6.400155 2.821511 5.019270 15 C 1.745436 4.152766 7.837683 3.015298 4.310456 16 C 5.233183 1.352592 3.588132 3.734143 3.366613 17 C 6.249746 3.613817 3.610372 2.745669 3.616519 18 C 2.534640 6.245931 9.961518 4.363345 5.652082 19 C 6.540926 2.333366 2.343623 4.864353 4.393294 20 C 7.397919 4.108289 2.353728 4.133502 4.589537 21 C 5.940780 3.567632 5.813823 4.190038 1.340725 22 C 1.715843 6.005105 10.144842 5.112146 5.864787 23 C 7.495835 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620077 11.114149 5.148124 6.601210 25 C 7.097642 5.180867 6.301235 4.034389 2.089026 26 C 4.706722 8.722488 12.421285 6.529903 7.783254 27 C 4.968616 8.017633 11.037098 4.833409 6.602518 28 C 6.080643 9.990004 13.519648 7.444843 8.787907 29 C 6.287032 9.378339 12.253754 6.004722 7.757309 30 C 6.760105 10.285321 13.444602 7.220343 8.777200 31 C 8.191298 11.677952 14.705106 8.448448 10.014921 32 H 2.775944 2.365760 6.077560 3.304109 4.076249 33 H 3.336534 3.903169 7.419748 2.567141 2.075234 34 H 3.342399 2.315224 6.388812 3.352288 2.059572 35 H 4.387243 4.972913 6.948339 2.531350 5.200818 36 H 4.788426 3.935573 5.469957 3.112601 5.151751 37 H 3.828432 4.638661 7.093518 3.848329 5.928572 38 H 5.213336 4.583508 6.352668 0.972432 2.489901 39 H 6.456327 4.491545 4.493567 2.327630 3.852556 40 H 6.947510 2.570584 2.608060 5.835946 5.082164 41 H 8.350634 5.191191 2.597330 4.752527 5.396522 42 H 5.819440 3.141932 5.825358 4.845637 2.128205 43 H 2.452851 6.813751 11.103348 6.151740 6.680129 44 H 8.044351 6.183168 6.756142 4.635476 3.129852 45 H 4.440704 8.713807 12.665941 7.041140 8.076662 46 H 4.896771 7.383331 10.108334 3.878901 5.884776 47 H 6.781882 10.856905 14.516533 8.491936 9.724626 48 H 7.107954 9.841442 12.363964 6.144575 8.018157 6 7 8 9 10 6 N 0.000000 7 N 5.128797 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611966 10.690410 12.759238 0.000000 10 C 3.201991 2.981202 4.423803 10.330258 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546763 2.429836 3.603241 10.345044 1.548969 13 C 4.651255 3.361888 4.202520 11.777026 1.536031 14 C 3.033958 5.406781 6.925938 10.125845 2.553598 15 C 1.297101 4.929668 6.486099 8.868928 2.546650 16 C 5.508878 4.202355 4.384152 12.882480 2.574552 17 C 5.474631 3.648184 4.514164 12.164909 2.548105 18 C 1.379164 6.025082 7.798721 6.864970 4.409807 19 C 6.841747 5.097183 4.855254 14.181166 3.864370 20 C 6.814173 4.638004 4.972127 13.521392 3.842375 21 C 6.045366 2.199915 1.323248 12.291827 3.533648 22 C 2.313953 6.501236 7.981565 7.766927 4.790914 23 C 7.380050 5.253963 5.111436 14.447259 4.328620 24 C 2.457777 6.734997 8.664404 5.389479 5.513618 25 C 6.438987 1.321936 1.355270 11.795000 4.084960 26 C 3.735789 7.970165 9.815314 4.831764 6.816747 27 C 2.840065 6.456651 8.560162 4.832805 5.542947 28 C 4.873357 8.815536 10.740586 3.509203 7.909237 29 C 4.222726 7.469145 9.602498 3.510193 6.836714 30 C 5.068972 8.593186 10.644528 2.595228 7.918914 31 C 6.470233 9.723451 11.790453 1.159907 9.240192 32 H 3.327750 4.961736 5.978090 10.939364 2.141034 33 H 2.958318 2.719629 4.199309 9.358132 2.164170 34 H 3.984503 3.304806 3.917193 10.987745 2.197616 35 H 2.806587 5.333237 7.109622 9.343483 2.828948 36 H 4.067799 5.511712 6.830682 11.088592 2.770945 37 H 3.275200 6.411638 7.883532 10.193936 3.500334 38 H 3.767301 1.994492 4.084700 9.645666 1.934833 39 H 5.244921 3.546442 4.833593 11.460801 2.712247 40 H 7.577532 5.918604 5.380269 15.024188 4.726070 41 H 7.553715 5.223284 5.576248 13.927962 4.711129 42 H 6.370325 3.227705 2.152409 12.887501 3.924273 43 H 3.356420 7.349186 8.728584 7.731822 5.807137 44 H 7.161177 2.101089 2.150113 11.994396 4.924055 45 H 4.090997 8.427714 10.126022 5.633785 7.124795 46 H 2.470219 5.641842 7.812085 5.650901 4.739352 47 H 5.836341 9.796684 11.662151 3.491277 8.897578 48 H 4.855121 7.553150 9.741097 3.492709 7.149257 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168590 3.087741 1.393788 3.843067 4.491974 17 C 3.564828 3.640090 1.394835 3.625709 4.911126 18 C 3.672512 4.406976 5.888882 4.292910 2.217589 19 C 4.448665 4.387792 2.448884 4.865576 5.831364 20 C 4.742551 4.799641 2.438428 4.687727 6.166938 21 C 4.829149 2.528576 3.455765 6.032738 5.411970 22 C 3.915522 4.547896 6.180639 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195450 6.528466 24 C 4.940211 5.517383 7.019200 5.351651 3.585572 25 C 5.612378 3.474717 4.082219 6.531044 6.171328 26 C 6.159807 6.697134 8.324845 6.588085 4.722602 27 C 5.223603 5.702548 7.005816 5.439284 4.124994 28 C 7.353196 7.809796 9.421983 7.673052 5.972285 29 C 6.584908 6.972305 8.273940 6.707036 5.509740 30 C 7.536857 7.930528 9.400824 7.725767 6.302171 31 C 8.917548 9.253847 10.702390 9.039716 7.719360 32 H 1.093467 2.822022 2.633795 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182337 2.623363 34 H 2.745629 1.089025 2.864093 4.224504 3.068263 35 H 2.166967 4.188975 3.543377 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224086 2.423407 2.714981 3.778767 3.754281 39 H 3.750659 3.881727 2.129998 3.627304 4.936290 40 H 5.162448 5.067568 3.424270 5.647780 6.474510 41 H 5.623024 5.708148 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751607 6.271699 5.565995 43 H 4.950511 5.418655 7.180139 5.814030 3.496090 44 H 6.467817 4.457815 4.880300 7.254508 7.021400 45 H 6.338991 6.915977 8.606231 6.862064 4.846494 46 H 4.579267 5.054908 6.143989 4.723214 3.723812 47 H 8.289086 8.736024 10.413645 8.629520 6.866355 48 H 7.051655 7.371517 8.509391 7.060944 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795511 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150142 6.834384 4.228053 4.783226 22 C 6.653987 7.279240 1.367493 8.009148 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898637 7.768205 1.475717 9.252282 9.141087 25 C 4.679810 4.176692 7.309267 5.291824 4.839186 26 C 9.122453 9.132790 2.510165 10.487822 10.500069 27 C 8.070591 7.526655 2.483628 9.377313 8.904954 28 C 10.311128 10.121036 3.780564 11.669261 11.501254 29 C 9.389001 8.691892 3.763270 10.677549 10.058601 30 C 10.432050 9.925714 4.269778 11.757019 11.303137 31 C 11.779589 11.144973 5.705076 13.089568 12.511968 32 H 2.752655 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472832 3.614619 5.461303 5.724952 34 H 2.924115 4.162137 4.691581 4.203936 5.160130 35 H 4.569064 3.833382 4.108215 5.591173 4.990700 36 H 3.382809 3.002421 5.356049 4.169229 3.852654 37 H 4.562522 4.628518 4.322234 5.530358 5.582849 38 H 3.997694 2.875660 4.910845 5.046247 4.189730 39 H 3.350407 1.082991 6.585580 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408176 4.635762 7.084816 4.055936 5.149431 43 H 7.571041 8.316335 2.212137 8.915895 9.573271 44 H 5.564347 4.715875 8.036224 6.059597 5.269559 45 H 9.261018 9.534275 2.740454 10.626899 10.874320 46 H 7.292858 6.555293 2.672250 8.557472 7.925288 47 H 11.250945 11.156314 4.655166 12.616709 12.534239 48 H 9.713966 8.762345 4.630497 10.948709 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.793994 8.842634 0.000000 24 C 7.836967 2.538235 9.782029 0.000000 25 C 2.090758 7.714234 5.337654 8.011838 0.000000 26 C 8.962234 3.032469 11.089393 1.400410 9.214458 27 C 7.904885 3.763395 9.719284 1.400180 7.717832 28 C 9.991627 4.412565 12.187476 2.421603 10.032176 29 C 9.051695 4.946522 10.949369 2.421763 8.671803 30 C 10.032982 5.208666 12.125539 2.794253 9.787141 31 C 11.264420 6.620029 13.397120 4.229573 10.866948 32 H 4.832397 4.221652 4.844498 5.693783 5.970316 33 H 3.239832 3.839513 6.111255 4.610155 3.884119 34 H 2.644986 4.512843 5.148841 5.949129 4.135965 35 H 6.342225 4.879201 5.738586 4.915887 6.512685 36 H 6.020574 5.792049 4.340010 6.411929 6.495227 37 H 6.910546 4.657980 5.956819 5.393526 7.551831 38 H 3.706193 5.655051 5.089518 5.584820 3.186868 39 H 4.601332 7.259723 3.369524 7.387653 4.190735 40 H 4.716434 8.514393 2.161245 9.971989 6.020278 41 H 5.589501 9.419015 2.144021 9.810775 5.315659 42 H 1.080335 6.930136 4.875676 8.206738 3.150129 43 H 7.622418 1.079864 9.812707 2.942944 8.518538 44 H 3.134926 8.552242 5.900727 8.602989 1.080376 45 H 9.178661 2.745576 11.343461 2.162023 9.655663 46 H 7.215378 4.024588 8.804390 2.146265 6.909455 47 H 10.891902 5.076196 13.183342 3.404404 10.994688 48 H 9.318929 5.884797 11.090364 3.404816 8.700904 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390384 33 H 5.750909 4.818826 6.824280 6.056747 6.956209 34 H 7.015427 6.353455 8.221985 7.663072 8.508082 35 H 6.210141 4.757912 7.160884 5.938348 7.045182 36 H 7.669186 6.419473 8.737461 7.657836 8.733864 37 H 6.493488 5.652899 7.607469 6.899542 7.785943 38 H 6.944176 5.172120 7.784648 6.247531 7.483244 39 H 8.780651 6.968218 9.661180 8.040829 9.333626 40 H 11.149565 10.204550 12.379723 11.532021 12.556122 41 H 11.192492 9.447374 12.120994 10.522462 11.817595 42 H 9.263725 8.440860 10.375473 9.645441 10.549662 43 H 2.930443 4.299416 4.259048 5.300300 5.283872 44 H 9.809226 8.158539 10.519602 8.993288 10.147715 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270244 3.313876 0.000000 34 H 9.872189 2.594746 1.778499 0.000000 35 H 8.294515 3.058488 4.278980 4.728826 0.000000 36 H 10.021370 2.493457 4.742654 4.532188 1.775994 37 H 9.104867 2.475121 4.897101 4.856679 1.774472 38 H 8.649787 4.034890 2.569637 3.478565 3.478438 39 H 10.483961 4.302109 4.508539 4.618768 3.515520 40 H 13.915361 4.512837 6.141362 4.679013 6.467912 41 H 12.962916 5.792895 6.572438 6.160339 5.545467 42 H 11.829441 4.755464 3.633468 2.541231 6.740814 43 H 6.623979 5.157246 4.670310 5.287188 5.937310 44 H 11.132228 6.907461 4.774195 5.187606 7.119974 45 H 4.583851 6.829565 6.007275 7.069184 6.643113 46 H 4.598123 5.586616 4.273210 5.818316 3.954953 47 H 2.675286 8.948474 7.739556 9.080458 8.161410 48 H 2.675750 8.057725 6.507033 8.166146 6.183167 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813988 0.000000 39 H 3.143461 4.684454 2.397745 0.000000 40 H 4.979140 6.186084 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737421 2.494678 4.297680 42 H 6.246840 7.042600 4.523123 5.258034 4.312490 43 H 6.830871 5.624819 6.643495 8.317690 9.353756 44 H 7.182733 8.308136 3.710951 4.566090 6.818818 45 H 7.950129 6.656927 7.497079 9.292692 11.200925 46 H 5.626303 5.096651 4.213175 5.940947 9.436975 47 H 9.706071 8.494132 8.831155 10.722203 13.289962 48 H 7.927332 7.346540 6.302332 8.005913 11.860434 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462227 7.600864 0.000000 44 H 5.546839 4.165933 9.359516 0.000000 45 H 11.636223 9.358143 2.296362 10.332094 0.000000 46 H 8.423860 7.820539 4.765318 7.320287 4.294493 47 H 13.174203 11.229186 4.716386 11.492252 2.455402 48 H 10.457907 10.006367 6.316238 8.899141 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689693105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268412441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1434 726. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000507 -0.000003237 -0.000002106 2 9 0.000000330 -0.000002053 -0.000000376 3 9 -0.000000287 0.000001778 0.000000313 4 8 -0.000000233 0.000001523 0.000000526 5 7 0.000000253 -0.000000896 0.000002921 6 7 0.000000067 -0.000000242 -0.000001444 7 7 -0.000000117 0.000000449 0.000003681 8 7 0.000000282 -0.000000593 0.000005058 9 7 -0.000000175 0.000001924 -0.000000424 10 6 -0.000000021 0.000000148 0.000000109 11 6 0.000000015 -0.000000332 -0.000001592 12 6 0.000000193 -0.000001210 0.000001343 13 6 -0.000000092 0.000000586 0.000000152 14 6 -0.000000215 0.000001054 -0.000002786 15 6 0.000000071 -0.000001129 -0.000001652 16 6 0.000000085 -0.000000524 -0.000000116 17 6 -0.000000321 0.000002096 0.000000477 18 6 0.000000215 -0.000001395 -0.000001540 19 6 0.000000015 -0.000000131 -0.000000017 20 6 -0.000000384 0.000002548 0.000000519 21 6 0.000000295 -0.000001499 0.000003748 22 6 0.000000451 -0.000002941 -0.000001963 23 6 -0.000000230 0.000001410 0.000000243 24 6 0.000000035 -0.000000711 -0.000001369 25 6 -0.000000063 0.000000552 0.000005037 26 6 0.000000288 -0.000001621 -0.000001761 27 6 -0.000000119 0.000000871 -0.000000694 28 6 0.000000196 -0.000000857 -0.000001734 29 6 -0.000000072 0.000001537 -0.000000308 30 6 0.000000049 0.000000652 -0.000000850 31 6 -0.000000683 0.000001056 -0.000000336 32 1 0.000000173 -0.000001264 -0.000001991 33 1 0.000000242 -0.000001345 0.000001458 34 1 0.000000388 -0.000002323 0.000000968 35 1 -0.000000348 0.000001967 -0.000002477 36 1 -0.000000297 0.000001580 -0.000002790 37 1 -0.000000168 0.000000632 -0.000004022 38 1 -0.000000230 0.000001604 0.000001709 39 1 -0.000000475 0.000002995 0.000000666 40 1 0.000000158 -0.000001058 -0.000000243 41 1 -0.000000591 0.000003754 0.000000758 42 1 0.000000483 -0.000002616 0.000003379 43 1 0.000000598 -0.000003956 -0.000002060 44 1 -0.000000136 0.000001438 0.000005922 45 1 0.000000405 -0.000002829 -0.000002289 46 1 -0.000000258 0.000001545 -0.000000348 47 1 0.000000181 -0.000001660 -0.000001841 48 1 -0.000000460 0.000002726 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001629 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 0.000000110 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 110 165 DE= -5.41D-11 DEPred=-1.73D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00039 0.00313 0.00418 0.00462 0.00616 Eigenvalues --- 0.00830 0.01092 0.01235 0.01492 0.01627 Eigenvalues --- 0.01854 0.01966 0.02042 0.02100 0.02145 Eigenvalues --- 0.02157 0.02174 0.02199 0.02205 0.02211 Eigenvalues --- 0.02213 0.02233 0.02252 0.02255 0.02280 Eigenvalues --- 0.02285 0.02301 0.02333 0.02391 0.02503 Eigenvalues --- 0.02571 0.02765 0.03598 0.04139 0.04795 Eigenvalues --- 0.05014 0.05130 0.05558 0.05618 0.05648 Eigenvalues --- 0.05742 0.06011 0.06671 0.06964 0.07239 Eigenvalues --- 0.07810 0.08548 0.08930 0.09347 0.12420 Eigenvalues --- 0.14593 0.14943 0.15376 0.15844 0.15990 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16033 0.16131 0.16175 0.16451 0.17129 Eigenvalues --- 0.18009 0.19428 0.21975 0.22122 0.22694 Eigenvalues --- 0.22957 0.23143 0.23289 0.24033 0.24289 Eigenvalues --- 0.24605 0.24882 0.24947 0.25083 0.25208 Eigenvalues --- 0.25933 0.26152 0.26730 0.27549 0.28333 Eigenvalues --- 0.29140 0.29687 0.30196 0.31566 0.32299 Eigenvalues --- 0.32759 0.33810 0.34378 0.34522 0.34540 Eigenvalues --- 0.34587 0.34703 0.34792 0.35211 0.35477 Eigenvalues --- 0.35494 0.35530 0.35629 0.35679 0.35738 Eigenvalues --- 0.35794 0.36065 0.36195 0.36424 0.36507 Eigenvalues --- 0.38962 0.40857 0.42047 0.42642 0.43096 Eigenvalues --- 0.43555 0.44362 0.46036 0.46234 0.46710 Eigenvalues --- 0.47081 0.47603 0.47721 0.47902 0.48178 Eigenvalues --- 0.49336 0.49533 0.50187 0.52244 0.52601 Eigenvalues --- 0.53460 0.54832 0.56072 0.60005 0.63971 Eigenvalues --- 0.65393 0.71899 1.29554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.36017124D-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= 3.93247384D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87548 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00001 0.00001 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14516 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89810 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92105 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09695 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84102 -0.00000 0.00000 -0.00002 -0.00002 -2.84104 D6 -0.75540 0.00000 0.00000 -0.00002 -0.00002 -0.75542 D7 1.35833 0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03714 0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00001 0.00001 -1.02875 D11 1.05700 0.00000 0.00000 0.00001 0.00001 1.05701 D12 3.12069 0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97175 0.00000 0.00000 0.00000 0.00000 1.97175 D14 -2.22567 0.00000 0.00000 0.00000 0.00000 -2.22567 D15 -0.16199 0.00000 0.00000 0.00000 0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00002 0.00002 -0.91779 D31 1.25299 0.00000 0.00000 0.00002 0.00002 1.25301 D32 -2.98441 0.00000 0.00000 0.00002 0.00002 -2.98439 D33 -2.98850 0.00000 0.00000 0.00002 0.00002 -2.98848 D34 -0.81769 0.00000 0.00000 0.00002 0.00002 -0.81768 D35 1.22809 0.00000 0.00000 0.00002 0.00002 1.22810 D36 1.17814 0.00000 0.00000 0.00002 0.00002 1.17816 D37 -2.93424 0.00000 0.00000 0.00002 0.00002 -2.93423 D38 -0.88846 0.00000 0.00000 0.00002 0.00002 -0.88845 D39 1.23164 -0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00001 0.00001 -2.95948 D42 -2.99692 -0.00000 0.00000 0.00001 0.00001 -2.99692 D43 1.20217 -0.00000 0.00000 0.00000 0.00000 1.20218 D44 -0.90487 -0.00000 0.00000 0.00001 0.00001 -0.90486 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20510 0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 0.00000 0.00000 0.00001 0.00001 -3.06855 D49 0.06724 0.00000 0.00000 0.00002 0.00002 0.06727 D50 1.15202 0.00000 0.00000 0.00002 0.00002 1.15204 D51 -1.99536 0.00000 0.00000 0.00002 0.00002 -1.99533 D52 -0.96663 0.00000 0.00000 0.00002 0.00002 -0.96661 D53 2.16918 0.00000 0.00000 0.00003 0.00003 2.16921 D54 1.11849 -0.00000 0.00000 0.00001 0.00001 1.11850 D55 -0.98368 -0.00000 0.00000 0.00001 0.00001 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00001 0.00001 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00001 0.00001 -1.07165 D58 3.10935 -0.00000 0.00000 0.00001 0.00001 3.10936 D59 1.02125 -0.00000 0.00000 0.00001 0.00001 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00001 0.00001 1.05722 D62 -1.03089 0.00000 0.00000 0.00001 0.00001 -1.03088 D63 1.93035 0.00000 0.00000 0.00009 0.00009 1.93044 D64 -1.22094 0.00000 0.00000 0.00009 0.00009 -1.22085 D65 -2.17153 0.00000 0.00000 0.00009 0.00009 -2.17143 D66 0.96038 0.00000 0.00000 0.00009 0.00009 0.96046 D67 -0.10449 0.00000 0.00000 0.00009 0.00009 -0.10440 D68 3.02741 0.00000 0.00000 0.00009 0.00009 3.02750 D69 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00383 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13147 D71 -3.13988 0.00000 0.00000 -0.00001 -0.00001 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 -0.00001 -0.00001 -3.13343 D74 0.01570 0.00000 0.00000 -0.00001 -0.00001 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00001 0.00001 3.13838 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00001 -0.00001 3.13046 D88 0.00404 -0.00000 0.00000 -0.00001 -0.00001 0.00403 D89 -2.92711 0.00000 0.00000 -0.00004 -0.00004 -2.92715 D90 0.21615 0.00000 0.00000 -0.00004 -0.00004 0.21611 D91 0.22934 0.00000 0.00000 -0.00004 -0.00004 0.22930 D92 -2.91059 0.00000 0.00000 -0.00004 -0.00004 -2.91063 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.394130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705689 2.595661 2 9 0 -3.549858 -0.990057 1.769188 3 9 0 -6.992520 -0.954723 -1.395853 4 8 0 -0.814889 0.233542 -1.268240 5 7 0 -2.115143 2.018404 0.699867 6 7 0 1.554658 -1.054378 0.250368 7 7 0 -1.846306 2.725092 -0.422598 8 7 0 -3.654701 3.571727 0.625231 9 7 0 8.629407 0.996788 -1.668637 10 6 0 -1.513354 -0.223605 -0.136440 11 6 0 -0.879300 -1.582911 0.286742 12 6 0 -1.363300 0.816508 1.001522 13 6 0 -2.998598 -0.432830 -0.467602 14 6 0 -0.818290 -2.562460 -0.889770 15 6 0 0.488363 -1.411297 0.896972 16 6 0 -3.943182 -0.800784 0.488963 17 6 0 -3.470805 -0.251750 -1.767523 18 6 0 2.657436 -0.986022 1.075778 19 6 0 -5.286575 -0.982252 0.210872 20 6 0 -4.810227 -0.423506 -2.099731 21 6 0 -3.199178 2.529261 1.301064 22 6 0 2.415491 -1.303320 2.383762 23 6 0 -5.696067 -0.785822 -1.098614 24 6 0 3.952165 -0.574309 0.499665 25 6 0 -2.796518 3.644119 -0.421209 26 6 0 5.150521 -0.725484 1.208352 27 6 0 3.987648 -0.017243 -0.784439 28 6 0 6.355377 -0.321084 0.656550 29 6 0 5.187239 0.388647 -1.347561 30 6 0 6.376778 0.239266 -0.626033 31 6 0 7.622572 0.657972 -1.202943 32 1 0 -1.531841 -1.999898 1.058741 33 1 0 -0.308588 1.079648 1.101984 34 1 0 -1.729255 0.428590 1.951034 35 1 0 -0.158143 -2.178208 -1.668073 36 1 0 -1.813853 -2.714028 -1.313564 37 1 0 -0.436588 -3.528336 -0.550765 38 1 0 -1.009701 1.181014 -1.368085 39 1 0 -2.757252 0.024972 -2.533772 40 1 0 -5.983821 -1.264572 0.989202 41 1 0 -5.164384 -0.280523 -3.113263 42 1 0 -3.607826 2.119732 2.213432 43 1 0 3.100208 -1.310262 3.218760 44 1 0 -2.865040 4.390444 -1.199358 45 1 0 5.151548 -1.173595 2.195743 46 1 0 3.060914 0.095209 -1.334420 47 1 0 7.278826 -0.442849 1.211012 48 1 0 5.206542 0.821681 -2.341202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447330 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601500 4.266524 6.292169 0.000000 5 N 5.072982 3.500385 6.084433 2.958013 0.000000 6 N 2.560173 5.326071 8.704839 3.095103 4.807440 7 N 5.961526 4.637709 6.400920 2.826084 1.353369 8 N 7.157667 4.704201 5.976166 4.774227 2.188292 9 N 9.348761 12.810179 15.745710 9.483543 11.049836 10 C 3.851450 2.892440 5.669383 1.406347 2.467420 11 C 2.834923 3.111431 6.371594 2.391992 3.829811 12 C 3.662709 2.938371 6.369677 2.406746 1.449421 13 C 5.013819 2.370151 4.133453 2.419434 2.855175 14 C 3.921284 4.123587 6.400160 2.821503 5.019272 15 C 1.745436 4.152762 7.837673 3.015312 4.310446 16 C 5.233204 1.352592 3.588132 3.734142 3.366605 17 C 6.249764 3.613817 3.610372 2.745666 3.616550 18 C 2.534641 6.245905 9.961505 4.363347 5.652026 19 C 6.540935 2.333366 2.343623 4.864351 4.393294 20 C 7.397929 4.108290 2.353728 4.133499 4.589570 21 C 5.940863 3.567592 5.813858 4.190046 1.340725 22 C 1.715843 6.005100 10.144835 5.112183 5.864810 23 C 7.495841 3.587787 1.340771 4.989367 4.890934 24 C 3.982048 7.620032 11.114128 5.148098 6.601097 25 C 7.097742 5.180825 6.301247 4.034396 2.089027 26 C 4.706725 8.722450 12.421267 6.529882 7.783146 27 C 4.968615 8.017567 11.037064 4.833355 6.602355 28 C 6.080646 9.989954 13.519623 7.444806 8.787764 29 C 6.287032 9.378263 12.253713 6.004655 7.757116 30 C 6.760106 10.285252 13.444566 7.220286 8.777019 31 C 8.191297 11.677874 14.705063 8.448381 10.014717 32 H 2.775939 2.365778 6.077535 3.304107 4.076247 33 H 3.336646 3.903162 7.419757 2.567138 2.075236 34 H 3.342469 2.315215 6.388831 3.352289 2.059572 35 H 4.387201 4.972946 6.948362 2.531347 5.200821 36 H 4.788391 3.935626 5.469965 3.112580 5.151757 37 H 3.828351 4.638695 7.093511 3.848326 5.928571 38 H 5.213420 4.583495 6.352658 0.972432 2.489910 39 H 6.456347 4.491544 4.493568 2.327627 3.852596 40 H 6.947518 2.570586 2.608059 5.835945 5.082156 41 H 8.350639 5.191191 2.597330 4.752524 5.396564 42 H 5.819506 3.141894 5.825407 4.845643 2.128203 43 H 2.452850 6.813748 11.103342 6.151787 6.680174 44 H 8.044453 6.183125 6.756146 4.635482 3.129852 45 H 4.440710 8.713788 12.665933 7.041135 8.076590 46 H 4.896768 7.383257 10.108296 3.878835 5.884604 47 H 6.781886 10.856859 14.516510 8.491903 9.724490 48 H 7.107953 9.841354 12.363915 6.144492 8.017938 6 7 8 9 10 6 N 0.000000 7 N 5.128726 0.000000 8 N 6.977019 2.255001 0.000000 9 N 7.611960 10.690192 12.758975 0.000000 10 C 3.201953 2.981200 4.423805 10.330179 0.000000 11 C 2.490948 4.471818 5.864105 10.044594 1.558468 12 C 3.546678 2.429837 3.603241 10.344875 1.548970 13 C 4.651230 3.361885 4.202527 11.776960 1.536031 14 C 3.033992 5.406780 6.925944 10.125900 2.553598 15 C 1.297101 4.929672 6.486089 8.868924 2.546650 16 C 5.508855 4.202337 4.384135 12.882411 2.574554 17 C 5.474611 3.648206 4.514207 12.164857 2.548105 18 C 1.379164 6.025047 7.798663 6.864968 4.409789 19 C 6.841727 5.097169 4.855247 14.181104 3.864371 20 C 6.814156 4.638024 4.972177 13.521347 3.842374 21 C 6.045278 2.199914 1.323249 12.291583 3.533650 22 C 2.313952 6.501283 7.981588 7.766929 4.790932 23 C 7.380033 5.253967 5.111462 14.447209 4.328620 24 C 2.457775 6.734901 8.664283 5.389477 5.513577 25 C 6.438914 1.321936 1.355270 11.794752 4.084959 26 C 3.735791 7.970073 9.815192 4.831762 6.816714 27 C 2.840056 6.456497 8.559988 4.832803 5.542880 28 C 4.873358 8.815405 10.740420 3.509201 7.909189 29 C 4.222718 7.468955 9.602282 3.510192 6.836638 30 C 5.068968 8.593010 10.644319 2.595227 7.918847 31 C 6.470227 9.723249 11.790211 1.159907 9.240116 32 H 3.327755 4.961732 5.978083 10.939364 2.141032 33 H 2.958209 2.719635 4.199312 9.357935 2.164168 34 H 3.984413 3.304807 3.917193 10.987573 2.197617 35 H 2.806616 5.333240 7.109635 9.343534 2.828952 36 H 4.067823 5.511706 6.830693 11.088639 2.770944 37 H 3.275262 6.411637 7.883534 10.194050 3.500334 38 H 3.767267 1.994500 4.084709 9.645552 1.934831 39 H 5.244902 3.546481 4.833652 11.460754 2.712245 40 H 7.577514 5.918583 5.380247 15.024123 4.726071 41 H 7.553700 5.223317 5.576317 13.927926 4.711129 42 H 6.370230 3.227703 2.152410 12.887254 3.924275 43 H 3.356419 7.349256 8.728631 7.731828 5.807163 44 H 7.161112 2.101088 2.150114 11.994142 4.924053 45 H 4.091004 8.427659 10.125938 5.633782 7.124779 46 H 2.470204 5.641676 7.811907 5.650899 4.739275 47 H 5.836344 9.796559 11.661989 3.491275 8.897535 48 H 4.855110 7.552925 9.740848 3.492708 7.149168 11 12 13 14 15 11 C 0.000000 12 C 2.549976 0.000000 13 C 2.526489 2.528511 0.000000 14 C 1.532129 3.910428 3.076896 0.000000 15 C 1.507426 2.898741 3.870188 2.494988 0.000000 16 C 3.168595 3.087741 1.393788 3.843092 4.491970 17 C 3.564814 3.640105 1.394835 3.625695 4.911120 18 C 3.672513 4.406920 5.888867 4.292925 2.217590 19 C 4.448665 4.387796 2.448883 4.865598 5.831357 20 C 4.742537 4.799657 2.438428 4.687717 6.166929 21 C 4.829145 2.528576 3.455777 6.032744 5.411954 22 C 3.915521 4.547913 6.180646 4.770617 2.436396 23 C 5.075018 5.074535 2.792691 5.195457 6.528458 24 C 4.940210 5.517282 7.019169 5.351684 3.585572 25 C 5.612376 3.474718 4.082218 6.531046 6.171327 26 C 6.159812 6.697043 8.324819 6.588118 4.722607 27 C 5.223594 5.702407 7.005764 5.439326 4.124988 28 C 7.353198 7.809680 9.421946 7.673095 5.972288 29 C 6.584898 6.972146 8.273879 6.707085 5.509733 30 C 7.536853 7.930381 9.400770 7.725816 6.302168 31 C 8.917541 9.253685 10.702328 9.039768 7.719355 32 H 1.093467 2.822025 2.633780 2.149960 2.110414 33 H 2.842456 1.091674 3.462274 4.182324 2.623351 34 H 2.745621 1.089025 2.864101 4.224501 3.068235 35 H 2.166967 4.188969 3.543397 1.090504 2.754192 36 H 2.171127 4.245857 2.706130 1.092575 3.447285 37 H 2.163814 4.705960 4.019075 1.092491 2.726413 38 H 3.224088 2.423414 2.714972 3.778759 3.754298 39 H 3.750639 3.881744 2.129997 3.627274 4.936283 40 H 5.162453 5.067569 3.424270 5.647810 6.474504 41 H 5.623006 5.708168 3.422477 5.388848 7.022406 42 H 4.986638 2.864440 3.751623 6.271706 5.565968 43 H 4.950509 5.418689 7.180151 5.814004 3.496089 44 H 6.467815 4.457816 4.880295 7.254509 7.021404 45 H 6.339002 6.915917 8.606220 6.862092 4.846504 46 H 4.579251 5.054756 6.143930 4.723255 3.723800 47 H 8.289091 8.735915 10.413611 8.629561 6.866360 48 H 7.051640 7.371340 8.509318 7.060996 6.142733 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629240 6.795502 0.000000 19 C 1.383824 2.782930 7.990956 0.000000 20 C 2.755983 1.390652 8.134265 2.424456 0.000000 21 C 3.507456 4.150184 6.834317 4.228057 4.783275 22 C 6.653986 7.279247 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634180 1.386009 1.384998 24 C 7.898602 7.768183 1.475716 9.252251 9.141068 25 C 4.679788 4.176724 7.309226 5.291807 4.839218 26 C 9.122425 9.132772 2.510166 10.487796 10.500052 27 C 8.070537 7.526618 2.483627 9.377265 8.904923 28 C 10.311088 10.121008 3.780565 11.669226 11.501230 29 C 9.388938 8.691847 3.763269 10.677493 10.058562 30 C 10.431994 9.925673 4.269777 11.756969 11.303102 31 C 11.779524 11.144925 5.705073 13.089510 12.511926 32 H 2.752651 3.847515 4.310253 3.981521 4.817548 33 H 4.137885 4.472841 3.614551 5.461307 5.724963 34 H 2.924121 4.162154 4.691510 4.203946 5.160150 35 H 4.569095 3.833388 4.108224 5.591204 4.990711 36 H 3.382847 3.002396 5.356060 4.169263 3.852636 37 H 4.562541 4.628497 4.322266 5.530372 5.582829 38 H 3.997682 2.875656 4.910845 5.046234 4.189724 39 H 3.350407 1.082991 6.585575 3.865882 2.145747 40 H 2.151638 3.865306 8.646178 1.082430 3.409725 41 H 3.839016 2.163343 8.900935 3.399592 1.083106 42 H 3.408177 4.635807 7.084735 4.055952 5.149486 43 H 7.571043 8.316350 2.212137 8.915891 9.573278 44 H 5.564321 4.715901 8.036191 6.059574 5.269586 45 H 9.261004 9.534267 2.740457 10.626888 10.874313 46 H 7.292797 6.555250 2.672247 8.557419 7.925252 47 H 11.250909 11.156288 4.655167 12.616677 12.534217 48 H 9.713891 8.762289 4.630495 10.948642 10.096755 21 22 23 24 25 21 C 0.000000 22 C 6.883707 0.000000 23 C 4.794026 8.842631 0.000000 24 C 7.836842 2.538237 9.782005 0.000000 25 C 2.090758 7.714276 5.337662 8.011733 0.000000 26 C 8.962111 3.032470 11.089374 1.400410 9.214354 27 C 7.904712 3.763398 9.719247 1.400180 7.717669 28 C 9.991466 4.412568 12.187448 2.421604 10.032028 29 C 9.051488 4.946525 10.949324 2.421763 8.671597 30 C 10.032781 5.208668 12.125499 2.794252 9.786947 31 C 11.264192 6.620031 13.397073 4.229571 10.866720 32 H 4.832392 4.221651 4.844475 5.693786 5.970309 33 H 3.239833 3.839544 6.111264 4.610030 3.884125 34 H 2.644985 4.512836 5.148859 5.949019 4.135966 35 H 6.342234 4.879178 5.738609 4.915914 6.512694 36 H 6.020588 5.792034 4.340020 6.411955 6.495226 37 H 6.910546 4.657950 5.956815 5.393592 7.551832 38 H 3.706202 5.655105 5.089507 5.584780 3.186875 39 H 4.601383 7.259736 3.369525 7.387635 4.190786 40 H 4.716425 8.514384 2.161245 9.971957 6.020250 41 H 5.589562 9.419018 2.144021 9.810761 5.315709 42 H 1.080335 6.930126 4.875719 8.206602 3.150129 43 H 7.622450 1.079864 9.812706 2.942947 8.518605 44 H 3.134926 8.552293 5.900728 8.602891 1.080376 45 H 9.178573 2.745576 11.343452 2.162023 9.655597 46 H 7.215201 4.024590 8.804348 2.146264 6.909285 47 H 10.891745 5.076197 13.183318 3.404404 10.994545 48 H 9.318694 5.884800 11.090310 3.404816 8.700660 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399257 0.000000 31 C 3.720124 3.720716 2.453985 2.454444 1.435320 32 H 6.804446 6.147601 8.073933 7.526054 8.390386 33 H 5.750799 4.818652 6.824141 6.056556 6.956033 34 H 7.015325 6.353312 8.221860 7.662912 8.507931 35 H 6.210164 4.757958 7.160916 5.938398 7.045226 36 H 7.669216 6.419505 8.737497 7.657874 8.733904 37 H 6.493555 5.652985 7.607553 6.899642 7.786041 38 H 6.944141 5.172037 7.784589 6.247426 7.483154 39 H 8.780635 6.968187 9.661155 8.040789 9.333589 40 H 11.149539 10.204500 12.379687 11.531963 12.556070 41 H 11.192480 9.447351 12.120975 10.522432 11.817567 42 H 9.263589 8.440683 10.375302 9.645232 10.549456 43 H 2.930442 4.299424 4.259052 5.300309 5.283879 44 H 9.809129 8.158383 10.519458 8.993083 10.147521 45 H 1.084319 3.401955 2.131924 3.872581 3.385230 46 H 3.392003 1.083495 3.871789 2.146517 3.393747 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147791 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270054 3.313884 0.000000 34 H 9.872024 2.594748 1.778499 0.000000 35 H 8.294563 3.058489 4.278957 4.728819 0.000000 36 H 10.021413 2.493460 4.742644 4.532197 1.775994 37 H 9.104974 2.475119 4.897089 4.856671 1.774473 38 H 8.649680 4.034888 2.569645 3.478570 3.478436 39 H 10.483918 4.302078 4.508549 4.618784 3.515509 40 H 13.915300 4.512833 6.141364 4.679022 6.467949 41 H 12.962882 5.792861 6.572452 6.160362 5.545469 42 H 11.829209 4.755457 3.633464 2.541228 6.740822 43 H 6.623985 5.157243 4.670364 5.287197 5.937281 44 H 11.131997 6.907453 4.774201 5.187607 7.119984 45 H 4.583848 6.829586 6.007204 7.069111 6.643127 46 H 4.598120 5.586600 4.273023 5.818167 3.955006 47 H 2.675285 8.948489 7.739427 9.080340 8.161440 48 H 2.675749 8.057713 6.506822 8.165972 6.183226 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977560 4.813984 0.000000 39 H 3.143410 4.684420 2.397748 0.000000 40 H 4.979186 6.186107 6.023252 4.948233 0.000000 41 H 4.515188 6.282256 4.737418 2.494678 4.297680 42 H 6.246861 7.042599 4.523131 5.258083 4.312494 43 H 6.830850 5.624775 6.643565 8.317710 9.353747 44 H 7.182727 8.308136 3.710956 4.566139 6.818782 45 H 7.950156 6.656980 7.497069 9.292685 11.200913 46 H 5.626331 5.096735 4.213076 5.940912 9.436919 47 H 9.706109 8.494216 8.831102 10.722179 13.289930 48 H 7.927372 7.346647 6.302202 8.005863 11.860365 41 42 43 44 45 41 H 0.000000 42 H 6.046303 0.000000 43 H 10.462234 7.600872 0.000000 44 H 5.546886 4.165934 9.359594 0.000000 45 H 11.636218 9.358042 2.296353 10.332034 0.000000 46 H 8.423834 7.820360 4.765327 7.320124 4.294493 47 H 13.174186 11.229019 4.716387 11.492112 2.455402 48 H 10.457869 10.006134 6.316249 8.898894 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833497 0.0627596 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2715583583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2294302769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000003 0.000003 Rot= 1.000000 -0.000004 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000236 -0.000002797 -0.000002271 2 9 0.000000237 -0.000002030 -0.000000276 3 9 -0.000000664 0.000001791 0.000000227 4 8 -0.000000511 0.000001911 0.000000528 5 7 -0.000000204 -0.000000731 0.000002646 6 7 -0.000000568 -0.000000788 -0.000001017 7 7 0.000000301 0.000000368 0.000003245 8 7 0.000000363 -0.000000962 0.000004760 9 7 -0.000001108 0.000001553 0.000000030 10 6 -0.000000139 0.000000004 0.000000542 11 6 0.000000258 -0.000000275 -0.000001850 12 6 0.000000393 -0.000001234 0.000000886 13 6 -0.000000312 0.000000714 -0.000000160 14 6 -0.000000283 0.000000993 -0.000002921 15 6 0.000000922 -0.000001125 -0.000001716 16 6 0.000000729 -0.000000552 -0.000000053 17 6 -0.000000202 0.000002325 0.000000696 18 6 -0.000000272 -0.000001192 -0.000001680 19 6 -0.000000592 -0.000000152 -0.000000539 20 6 -0.000000519 0.000002492 0.000000540 21 6 0.000000553 -0.000001413 0.000003832 22 6 0.000000640 -0.000003060 -0.000001539 23 6 0.000000441 0.000001360 0.000000615 24 6 0.000000390 -0.000000951 -0.000001358 25 6 -0.000000058 0.000000340 0.000005718 26 6 0.000000451 -0.000001498 -0.000001973 27 6 -0.000000484 0.000001090 -0.000000865 28 6 -0.000000414 -0.000001253 -0.000001331 29 6 -0.000000358 0.000001474 -0.000000227 30 6 -0.000000268 0.000000544 -0.000000581 31 6 0.000001486 0.000001779 -0.000001393 32 1 0.000000289 -0.000001493 -0.000001908 33 1 0.000000136 -0.000001173 0.000001439 34 1 0.000000298 -0.000002336 0.000000944 35 1 -0.000000439 0.000001950 -0.000002273 36 1 -0.000000367 0.000001525 -0.000002829 37 1 -0.000000128 0.000000584 -0.000004102 38 1 -0.000000016 0.000001688 0.000001767 39 1 -0.000000518 0.000003046 0.000000709 40 1 0.000000285 -0.000001139 -0.000000199 41 1 -0.000000634 0.000003832 0.000000797 42 1 0.000000111 -0.000002571 0.000003530 43 1 0.000000714 -0.000003908 -0.000002058 44 1 -0.000000170 0.000001456 0.000005935 45 1 0.000000339 -0.000002789 -0.000002094 46 1 -0.000000256 0.000001461 -0.000000351 47 1 0.000000313 -0.000001563 -0.000001759 48 1 -0.000000398 0.000002703 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001023 RMS 0.000000178 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 110 129 155 160 166 DE= 7.28D-11 DEPred=-9.39D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00101 0.00306 0.00319 0.00440 0.00483 Eigenvalues --- 0.00677 0.01097 0.01236 0.01471 0.01604 Eigenvalues --- 0.01855 0.01945 0.02029 0.02100 0.02144 Eigenvalues --- 0.02157 0.02174 0.02198 0.02204 0.02211 Eigenvalues --- 0.02214 0.02233 0.02248 0.02252 0.02261 Eigenvalues --- 0.02281 0.02286 0.02319 0.02385 0.02504 Eigenvalues --- 0.02563 0.02758 0.03586 0.04094 0.04707 Eigenvalues --- 0.05007 0.05127 0.05540 0.05603 0.05619 Eigenvalues --- 0.05711 0.05986 0.06648 0.06910 0.07215 Eigenvalues --- 0.07833 0.08548 0.08916 0.09346 0.12420 Eigenvalues --- 0.14593 0.14927 0.15378 0.15858 0.15991 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16018 Eigenvalues --- 0.16034 0.16142 0.16175 0.16453 0.17136 Eigenvalues --- 0.17975 0.19415 0.21986 0.22121 0.22617 Eigenvalues --- 0.22957 0.23172 0.23272 0.24036 0.24287 Eigenvalues --- 0.24587 0.24882 0.24944 0.25074 0.25256 Eigenvalues --- 0.25927 0.26124 0.26726 0.27540 0.28323 Eigenvalues --- 0.29144 0.29687 0.30249 0.31545 0.32307 Eigenvalues --- 0.32768 0.33810 0.34371 0.34520 0.34541 Eigenvalues --- 0.34584 0.34704 0.34792 0.35235 0.35478 Eigenvalues --- 0.35493 0.35534 0.35627 0.35679 0.35735 Eigenvalues --- 0.35793 0.36066 0.36228 0.36422 0.36498 Eigenvalues --- 0.38546 0.40878 0.41964 0.42635 0.43098 Eigenvalues --- 0.43586 0.44364 0.46043 0.46206 0.46701 Eigenvalues --- 0.47121 0.47606 0.47727 0.47896 0.48226 Eigenvalues --- 0.49378 0.49587 0.50173 0.52236 0.52611 Eigenvalues --- 0.53378 0.54653 0.55908 0.58826 0.63555 Eigenvalues --- 0.65201 0.67107 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.71776274D-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: 0.56526 0.43474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24248 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89531 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63585 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00001 0.00001 1.91043 A14 1.92146 -0.00000 -0.00000 -0.00001 -0.00001 1.92145 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 -0.00000 -0.00001 -0.00001 1.96031 A17 1.85618 -0.00000 0.00000 0.00001 0.00001 1.85619 A18 1.92571 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A25 1.94851 0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14516 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90039 A34 1.89810 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-9.873690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705559 2.595713 2 9 0 -3.549893 -0.990078 1.769189 3 9 0 -6.992513 -0.954714 -1.395897 4 8 0 -0.814878 0.233526 -1.268203 5 7 0 -2.115169 2.018389 0.699857 6 7 0 1.554665 -1.054415 0.250375 7 7 0 -1.846260 2.725093 -0.422581 8 7 0 -3.654701 3.571733 0.625164 9 7 0 8.629390 0.996814 -1.668669 10 6 0 -1.513359 -0.223625 -0.136412 11 6 0 -0.879295 -1.582925 0.286782 12 6 0 -1.363338 0.816494 1.001546 13 6 0 -2.998598 -0.432856 -0.467596 14 6 0 -0.818285 -2.562483 -0.889722 15 6 0 0.488369 -1.411286 0.897003 16 6 0 -3.943195 -0.800804 0.488957 17 6 0 -3.470787 -0.251771 -1.767523 18 6 0 2.657441 -0.986008 1.075782 19 6 0 -5.286587 -0.982260 0.210849 20 6 0 -4.810206 -0.423519 -2.099747 21 6 0 -3.199226 2.529253 1.301007 22 6 0 2.415497 -1.303216 2.383788 23 6 0 -5.696061 -0.785826 -1.098641 24 6 0 3.952170 -0.574317 0.499650 25 6 0 -2.796459 3.644133 -0.421226 26 6 0 5.150545 -0.725624 1.208275 27 6 0 3.987628 -0.017126 -0.784400 28 6 0 6.355398 -0.321221 0.656469 29 6 0 5.187216 0.388768 -1.347525 30 6 0 6.376775 0.239262 -0.626055 31 6 0 7.622564 0.657979 -1.202969 32 1 0 -1.531826 -1.999913 1.058789 33 1 0 -0.308632 1.079639 1.102049 34 1 0 -1.729332 0.428582 1.951046 35 1 0 -0.158151 -2.178229 -1.668034 36 1 0 -1.813851 -2.714068 -1.313504 37 1 0 -0.436567 -3.528352 -0.550715 38 1 0 -1.009665 1.181004 -1.368035 39 1 0 -2.757222 0.024947 -2.533761 40 1 0 -5.983843 -1.264575 0.989173 41 1 0 -5.164350 -0.280532 -3.113284 42 1 0 -3.607935 2.119719 2.213346 43 1 0 3.100217 -1.310089 3.218784 44 1 0 -2.864930 4.390472 -1.199367 45 1 0 5.151585 -1.173845 2.195619 46 1 0 3.060877 0.095423 -1.334335 47 1 0 7.278863 -0.443086 1.210883 48 1 0 5.206501 0.821904 -2.341122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447351 0.000000 3 F 8.752932 4.676607 0.000000 4 O 4.601447 4.266528 6.292169 0.000000 5 N 5.072915 3.500397 6.084407 2.957998 0.000000 6 N 2.560173 5.326110 8.704849 3.095094 4.807478 7 N 5.961428 4.637749 6.400956 2.826080 1.353370 8 N 7.157610 4.704243 5.976152 4.774208 2.188291 9 N 9.348754 12.810212 15.745688 9.483522 11.049845 10 C 3.851414 2.892444 5.669384 1.406347 2.467417 11 C 2.834925 3.111445 6.371616 2.391991 3.829814 12 C 3.662646 2.938366 6.369656 2.406745 1.449420 13 C 5.013809 2.370154 4.133453 2.419435 2.855170 14 C 3.921320 4.123585 6.400173 2.821512 5.019269 15 C 1.745436 4.152793 7.837694 3.015290 4.310447 16 C 5.233215 1.352592 3.588133 3.734142 3.366602 17 C 6.249754 3.613818 3.610372 2.745666 3.616530 18 C 2.534640 6.245945 9.961515 4.363316 5.652037 19 C 6.540960 2.333365 2.343624 4.864351 4.393281 20 C 7.397933 4.108290 2.353728 4.133499 4.589545 21 C 5.940822 3.567612 5.813807 4.190026 1.340724 22 C 1.715845 6.005137 10.144857 5.112136 5.864778 23 C 7.495860 3.587785 1.340773 4.989366 4.890911 24 C 3.982046 7.620074 11.114129 5.148074 6.601122 25 C 7.097655 5.180877 6.301289 4.034386 2.089025 26 C 4.706728 8.722511 12.421274 6.529869 7.783232 27 C 4.968606 8.017585 11.037050 4.833317 6.602308 28 C 6.080646 9.990011 13.519625 7.444795 8.787842 29 C 6.287022 9.378283 12.253696 6.004625 7.757079 30 C 6.760100 10.285291 13.444556 7.220268 8.777042 31 C 8.191291 11.677912 14.705049 8.448364 10.014735 32 H 2.775945 2.365804 6.077583 3.304112 4.076257 33 H 3.336539 3.903150 7.419743 2.567155 2.075232 34 H 3.342447 2.315191 6.388788 3.352288 2.059571 35 H 4.387233 4.972939 6.948348 2.531347 5.200811 36 H 4.788420 3.935604 5.469978 3.112605 5.151754 37 H 3.828416 4.638706 7.093544 3.848329 5.928573 38 H 5.213332 4.583506 6.352679 0.972432 2.489886 39 H 6.456322 4.491545 4.493568 2.327625 3.852574 40 H 6.947551 2.570581 2.608062 5.835944 5.082145 41 H 8.350643 5.191191 2.597328 4.752524 5.396535 42 H 5.819504 3.141891 5.825302 4.845624 2.128207 43 H 2.452857 6.813787 11.103367 6.151729 6.680121 44 H 8.044356 6.183187 6.756225 4.635477 3.129851 45 H 4.440715 8.713859 12.665943 7.041124 8.076718 46 H 4.896754 7.383254 10.108274 3.878778 5.884487 47 H 6.781888 10.856927 14.516516 8.491897 9.724600 48 H 7.107940 9.841360 12.363889 6.144457 8.017854 6 7 8 9 10 6 N 0.000000 7 N 5.128727 0.000000 8 N 6.977049 2.255001 0.000000 9 N 7.611965 10.690132 12.758949 0.000000 10 C 3.201967 2.981216 4.423809 10.330181 0.000000 11 C 2.490945 4.471826 5.864118 10.044597 1.558470 12 C 3.546731 2.429836 3.603242 10.344911 1.548968 13 C 4.651238 3.361926 4.202539 11.776953 1.536032 14 C 3.033972 5.406793 6.925948 10.125904 2.553599 15 C 1.297100 4.929647 6.486094 8.868925 2.546645 16 C 5.508875 4.202379 4.384161 12.882417 2.574553 17 C 5.474606 3.648242 4.514195 12.164827 2.548104 18 C 1.379163 6.025004 7.798667 6.864967 4.409786 19 C 6.841747 5.097211 4.855262 14.181105 3.864372 20 C 6.814153 4.638062 4.972160 13.521313 3.842374 21 C 6.045327 2.199915 1.323249 12.291603 3.533646 22 C 2.313954 6.501196 7.981554 7.766918 4.790912 23 C 7.380041 5.254006 5.111456 14.447189 4.328620 24 C 2.457776 6.734865 8.664293 5.389476 5.513580 25 C 6.438919 1.321936 1.355269 11.794678 4.084974 26 C 3.735778 7.970095 9.815277 4.831766 6.816730 27 C 2.840077 6.456386 8.559905 4.832801 5.542868 28 C 4.873349 8.815416 10.740492 3.509205 7.909206 29 C 4.222735 7.468849 9.602201 3.510187 6.836632 30 C 5.068973 8.592966 10.644315 2.595227 7.918854 31 C 6.470233 9.723199 11.790198 1.159907 9.240123 32 H 3.327751 4.961754 5.978116 10.939366 2.141038 33 H 2.958278 2.719616 4.199302 9.357989 2.164174 34 H 3.984494 3.304805 3.917195 10.987645 2.197612 35 H 2.806597 5.333238 7.109619 9.343542 2.828946 36 H 4.067808 5.511738 6.830700 11.088645 2.770947 37 H 3.275227 6.411647 7.883546 10.194043 3.500336 38 H 3.767246 1.994488 4.084684 9.645501 1.934835 39 H 5.244883 3.546508 4.833629 11.460708 2.712243 40 H 7.577538 5.918622 5.380268 15.024133 4.726070 41 H 7.553692 5.223350 5.576287 13.927878 4.711129 42 H 6.370307 3.227706 2.152407 12.887322 3.924266 43 H 3.356420 7.349140 8.728572 7.731802 5.807136 44 H 7.161101 2.101088 2.150112 11.994021 4.924074 45 H 4.090974 8.427723 10.126081 5.633792 7.124800 46 H 2.470244 5.641493 7.811745 5.650896 4.739245 47 H 5.836330 9.796603 11.662104 3.491284 8.897558 48 H 4.855136 7.552772 9.740705 3.492700 7.149154 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526497 2.528503 0.000000 14 C 1.532129 3.910431 3.076892 0.000000 15 C 1.507426 2.898750 3.870193 2.494993 0.000000 16 C 3.168607 3.087728 1.393788 3.843089 4.491988 17 C 3.564824 3.640092 1.394834 3.625699 4.911119 18 C 3.672510 4.406948 5.888868 4.292919 2.217588 19 C 4.448684 4.387779 2.448884 4.865602 5.831380 20 C 4.742552 4.799640 2.438427 4.687724 6.166935 21 C 4.829155 2.528577 3.455763 6.032740 5.411971 22 C 3.915524 4.547896 6.180642 4.770637 2.436397 23 C 5.075037 5.074515 2.792690 5.195465 6.528474 24 C 4.940208 5.517326 7.019170 5.351673 3.585571 25 C 5.612391 3.474717 4.082260 6.531060 6.171312 26 C 6.159796 6.697130 8.324830 6.588064 4.722596 27 C 5.223609 5.702400 7.005750 5.439369 4.124998 28 C 7.353187 7.809761 9.421954 7.673051 5.972280 29 C 6.584914 6.972148 8.273868 6.707124 5.509742 30 C 7.536856 7.930425 9.400770 7.725814 6.302170 31 C 8.917546 9.253727 10.702326 9.039770 7.719358 32 H 1.093467 2.822022 2.633807 2.149959 2.110414 33 H 2.842457 1.091674 3.462274 4.182338 2.623349 34 H 2.745632 1.089025 2.864078 4.224505 3.068276 35 H 2.166966 4.188974 3.543376 1.090504 2.754198 36 H 2.171127 4.245855 2.706125 1.092574 3.447288 37 H 2.163815 4.705965 4.019080 1.092491 2.726419 38 H 3.224084 2.423400 2.714993 3.778771 3.754260 39 H 3.750643 3.881733 2.129996 3.627276 4.936270 40 H 5.162471 5.067550 3.424270 5.647814 6.474531 41 H 5.623022 5.708151 3.422477 5.388860 7.022410 42 H 4.986651 2.864449 3.751584 6.271698 5.566009 43 H 4.950514 5.418655 7.180145 5.814033 3.496092 44 H 6.467832 4.457815 4.880353 7.254531 7.021380 45 H 6.338968 6.916031 8.606233 6.861997 4.846479 46 H 4.579282 5.054697 6.143903 4.723351 3.723819 47 H 8.289073 8.736018 10.413625 8.629496 6.866348 48 H 7.051666 7.371313 8.509299 7.061069 6.142748 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795488 0.000000 19 C 1.383826 2.782930 7.990977 0.000000 20 C 2.755983 1.390652 8.134256 2.424456 0.000000 21 C 3.507449 4.150146 6.834349 4.228032 4.783226 22 C 6.654004 7.279234 1.367493 8.009169 8.549078 23 C 2.365001 2.384211 8.634187 1.386008 1.384998 24 C 7.898620 7.768165 1.475717 9.252268 9.141052 25 C 4.679840 4.176757 7.309190 5.291860 4.839257 26 C 9.122455 9.132758 2.510164 10.487825 10.500040 27 C 8.070536 7.526588 2.483628 9.377264 8.904895 28 C 10.311115 10.120992 3.780563 11.669250 11.501213 29 C 9.388938 8.691818 3.763268 10.677491 10.058533 30 C 10.432008 9.925651 4.269776 11.756979 11.303079 31 C 11.779536 11.144901 5.705073 13.089518 12.511899 32 H 2.752684 3.847545 4.310250 3.981564 4.817587 33 H 4.137874 4.472842 3.614578 5.461292 5.724958 34 H 2.924087 4.162126 4.691580 4.203907 5.160115 35 H 4.569078 3.833366 4.108220 5.591190 4.990691 36 H 3.382832 3.002412 5.356055 4.169258 3.852653 37 H 4.562552 4.628509 4.322255 5.530394 5.582849 38 H 3.997697 2.875683 4.910789 5.046251 4.189750 39 H 3.350406 1.082991 6.585544 3.865882 2.145747 40 H 2.151637 3.865306 8.646206 1.082430 3.409725 41 H 3.839016 2.163344 8.900920 3.399592 1.083107 42 H 3.408133 4.635740 7.084809 4.055877 5.149397 43 H 7.571062 8.316332 2.212135 8.915920 9.573274 44 H 5.564390 4.715960 8.036132 6.059652 5.269657 45 H 9.261041 9.534254 2.740451 10.626921 10.874301 46 H 7.292780 6.555213 2.672249 8.557403 7.925219 47 H 11.250944 11.156275 4.655165 12.616708 12.534203 48 H 9.713881 8.762255 4.630495 10.948629 10.096720 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.793981 8.842645 0.000000 24 C 7.836886 2.538234 9.782005 0.000000 25 C 2.090757 7.714198 5.337708 8.011699 0.000000 26 C 8.962226 3.032479 11.089380 1.400410 9.214387 27 C 7.904672 3.763381 9.719232 1.400180 7.717548 28 C 9.991570 4.412569 12.187450 2.421602 10.032046 29 C 9.051453 4.946507 10.949307 2.421762 8.671476 30 C 10.032817 5.208658 12.125491 2.794251 9.786896 31 C 11.264222 6.620020 13.397061 4.229570 10.866659 32 H 4.832415 4.221655 4.844519 5.693784 5.970343 33 H 3.239831 3.839496 6.111251 4.610085 3.884106 34 H 2.644988 4.512870 5.148817 5.949102 4.135965 35 H 6.342218 4.879198 5.738592 4.915905 6.512687 36 H 6.020577 5.792051 4.340027 6.411946 6.495260 37 H 6.910553 4.657983 5.956841 5.393570 7.551847 38 H 3.706175 5.655021 5.089529 5.584730 3.186861 39 H 4.601344 7.259705 3.369525 7.387600 4.190806 40 H 4.716404 8.514420 2.161246 9.971982 6.020304 41 H 5.589506 9.419011 2.144020 9.810736 5.315739 42 H 1.080335 6.930171 4.875625 8.206690 3.150128 43 H 7.622427 1.079865 9.812722 2.942936 8.518496 44 H 3.134925 8.552192 5.900806 8.602827 1.080376 45 H 9.178742 2.745600 11.343462 2.162022 9.655682 46 H 7.215084 4.024567 8.804323 2.146265 6.909088 47 H 10.891890 5.076205 13.183324 3.404403 10.994601 48 H 9.318605 5.884778 11.090285 3.404816 8.700480 26 27 28 29 30 26 C 0.000000 27 C 2.413525 0.000000 28 C 1.385533 2.788354 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720717 2.453987 2.454444 1.435320 32 H 6.804429 6.147615 8.073920 7.526066 8.390387 33 H 5.750902 4.818654 6.824239 6.056571 6.956094 34 H 7.015455 6.353341 8.221982 7.662949 8.508012 35 H 6.210111 4.758009 7.160874 5.938446 7.045228 36 H 7.669165 6.419548 8.737456 7.657916 8.733905 37 H 6.493470 5.653036 7.607481 6.899686 7.786027 38 H 6.944120 5.171951 7.784565 6.247351 7.483109 39 H 8.780602 6.968143 9.661120 8.040747 9.333551 40 H 11.149577 10.204505 12.379721 11.531967 12.556089 41 H 11.192455 9.447316 12.120945 10.522395 11.817533 42 H 9.263753 8.440685 10.375455 9.645241 10.549538 43 H 2.930460 4.299388 4.259052 5.300270 5.283854 44 H 9.809129 8.158226 10.519440 8.992921 10.147430 45 H 1.084320 3.401956 2.131927 3.872582 3.385233 46 H 3.392005 1.083495 3.871791 2.146519 3.393749 47 H 2.146991 3.872316 1.083980 3.407700 2.157245 48 H 3.872492 2.147791 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270113 3.313867 0.000000 34 H 9.872102 2.594748 1.778499 0.000000 35 H 8.294570 3.058488 4.278984 4.728828 0.000000 36 H 10.021419 2.493458 4.742656 4.532182 1.775994 37 H 9.104966 2.475121 4.897098 4.856683 1.774472 38 H 8.649635 4.034893 2.569637 3.478557 3.478437 39 H 10.483878 4.302100 4.508556 4.618763 3.515485 40 H 13.915316 4.512872 6.141344 4.678979 6.467936 41 H 12.962843 5.792900 6.572450 6.160327 5.545452 42 H 11.829286 4.755480 3.633476 2.541239 6.740806 43 H 6.623958 5.157253 4.670291 5.287218 5.937308 44 H 11.131893 6.907492 4.774179 5.187606 7.119981 45 H 4.583854 6.829550 6.007333 7.069272 6.643034 46 H 4.598122 5.586626 4.272965 5.818145 3.955121 47 H 2.675287 8.948469 7.739548 9.080485 8.161376 48 H 2.675748 8.057736 6.506807 8.165977 6.183311 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977596 4.813989 0.000000 39 H 3.143434 4.684425 2.397778 0.000000 40 H 4.979175 6.186131 6.023266 4.948233 0.000000 41 H 4.515214 6.282279 4.737446 2.494681 4.297681 42 H 6.246831 7.042607 4.523105 5.258023 4.312422 43 H 6.830875 5.624825 6.643462 8.317673 9.353789 44 H 7.182776 8.308156 3.710948 4.566182 6.818862 45 H 7.950064 6.656838 7.497062 9.292650 11.200960 46 H 5.626423 5.096853 4.212948 5.940863 9.436908 47 H 9.706046 8.494113 8.831092 10.722146 13.289972 48 H 7.927448 7.346734 6.302109 8.005819 11.860357 41 42 43 44 45 41 H 0.000000 42 H 6.046207 0.000000 43 H 10.462225 7.600907 0.000000 44 H 5.546953 4.165931 9.359456 0.000000 45 H 11.636193 9.358262 2.296420 10.332088 0.000000 46 H 8.423797 7.820285 4.765281 7.319894 4.294493 47 H 13.174157 11.229215 4.716402 11.492133 2.455407 48 H 10.457828 10.006088 6.316200 8.898667 4.956616 46 47 48 46 H 0.000000 47 H 4.955758 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833497 0.0627596 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2718589768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2297308849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000009 -0.000003 Rot= 1.000000 0.000004 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1605 720. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 0.000000983 -0.000003586 -0.000001875 2 9 0.000000686 -0.000002268 -0.000000492 3 9 0.000000218 0.000001774 0.000000482 4 8 -0.000000284 0.000001481 0.000000694 5 7 0.000001104 -0.000000127 0.000003653 6 7 0.000000304 -0.000000017 -0.000001809 7 7 -0.000000554 0.000000679 0.000003832 8 7 0.000000538 -0.000000222 0.000005708 9 7 0.000000156 0.000001596 -0.000000329 10 6 0.000000145 0.000000160 -0.000000334 11 6 -0.000000195 -0.000000212 -0.000001816 12 6 -0.000000157 -0.000001395 0.000001967 13 6 0.000000596 0.000000510 0.000000911 14 6 -0.000000060 0.000001301 -0.000002397 15 6 -0.000000275 -0.000001307 -0.000001697 16 6 -0.000000865 -0.000000697 -0.000000176 17 6 -0.000000501 0.000001919 0.000000006 18 6 0.000000766 -0.000001339 -0.000001578 19 6 0.000000496 -0.000000300 0.000000101 20 6 -0.000000582 0.000002717 0.000000617 21 6 -0.000000878 -0.000002028 0.000003723 22 6 0.000000123 -0.000002724 -0.000002334 23 6 -0.000000776 0.000001320 -0.000000087 24 6 -0.000000025 -0.000000505 -0.000001255 25 6 0.000000068 0.000000346 0.000003773 26 6 -0.000000456 -0.000001648 -0.000001677 27 6 -0.000000014 0.000000338 0.000000177 28 6 0.000000508 -0.000000994 -0.000001245 29 6 -0.000000521 0.000001763 -0.000001119 30 6 -0.000000407 0.000000276 -0.000000518 31 6 -0.000000214 0.000001706 -0.000000889 32 1 -0.000000239 -0.000001112 -0.000001959 33 1 0.000000241 -0.000001493 0.000001179 34 1 0.000000692 -0.000002176 0.000001090 35 1 -0.000000333 0.000001981 -0.000002593 36 1 -0.000000374 0.000001579 -0.000002844 37 1 -0.000000153 0.000000684 -0.000003955 38 1 -0.000000316 0.000001457 0.000001551 39 1 -0.000000491 0.000003257 0.000000544 40 1 0.000000131 -0.000001073 -0.000000417 41 1 -0.000000444 0.000003806 0.000000813 42 1 0.000000993 -0.000002816 0.000003277 43 1 0.000000369 -0.000004047 -0.000001976 44 1 -0.000000131 0.000001491 0.000005820 45 1 0.000000476 -0.000002547 -0.000002483 46 1 -0.000000291 0.000001551 -0.000000416 47 1 0.000000258 -0.000001607 -0.000001861 48 1 -0.000000315 0.000002549 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000261 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 78 79 89 98 109 110 129 148 155 160 161 166 167 DE= 1.85D-10 DEPred=-9.87D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00227 0.00295 0.00316 0.00423 0.00470 Eigenvalues --- 0.00686 0.01081 0.01245 0.01481 0.01598 Eigenvalues --- 0.01856 0.01966 0.02012 0.02099 0.02130 Eigenvalues --- 0.02152 0.02173 0.02196 0.02204 0.02212 Eigenvalues --- 0.02215 0.02228 0.02251 0.02257 0.02268 Eigenvalues --- 0.02280 0.02286 0.02313 0.02398 0.02502 Eigenvalues --- 0.02554 0.02772 0.03600 0.04134 0.04365 Eigenvalues --- 0.04999 0.05227 0.05465 0.05613 0.05632 Eigenvalues --- 0.05717 0.05972 0.06596 0.06955 0.07132 Eigenvalues --- 0.07829 0.08670 0.08900 0.09345 0.12515 Eigenvalues --- 0.14598 0.15213 0.15371 0.15882 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16012 0.16018 Eigenvalues --- 0.16036 0.16162 0.16176 0.16449 0.17151 Eigenvalues --- 0.18008 0.19523 0.22014 0.22109 0.22355 Eigenvalues --- 0.22903 0.23082 0.23289 0.24073 0.24282 Eigenvalues --- 0.24574 0.24882 0.24958 0.25170 0.25264 Eigenvalues --- 0.25865 0.25988 0.26771 0.27458 0.27899 Eigenvalues --- 0.29016 0.29674 0.30177 0.31409 0.32321 Eigenvalues --- 0.32906 0.33773 0.34014 0.34522 0.34539 Eigenvalues --- 0.34615 0.34711 0.34749 0.35239 0.35467 Eigenvalues --- 0.35495 0.35534 0.35617 0.35680 0.35721 Eigenvalues --- 0.35809 0.35960 0.36096 0.36339 0.36521 Eigenvalues --- 0.36617 0.40839 0.42085 0.42682 0.43081 Eigenvalues --- 0.43586 0.44343 0.45185 0.46081 0.46731 Eigenvalues --- 0.46897 0.47610 0.47660 0.47861 0.48185 Eigenvalues --- 0.48943 0.49422 0.49814 0.51098 0.52342 Eigenvalues --- 0.52618 0.53699 0.55171 0.56568 0.61439 Eigenvalues --- 0.65206 0.66008 1.29135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.67667630D-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: 0.34866 0.65134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012263 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 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24248 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000706 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.197775D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705505 2.595687 2 9 0 -3.549860 -0.990156 1.769161 3 9 0 -6.992503 -0.954787 -1.395901 4 8 0 -0.814898 0.233621 -1.268203 5 7 0 -2.115235 2.018407 0.699911 6 7 0 1.554686 -1.054358 0.250359 7 7 0 -1.846396 2.725122 -0.422537 8 7 0 -3.654836 3.571686 0.625272 9 7 0 8.629503 0.996560 -1.668689 10 6 0 -1.513367 -0.223569 -0.136421 11 6 0 -0.879276 -1.582867 0.286741 12 6 0 -1.363361 0.816528 1.001560 13 6 0 -2.998600 -0.432827 -0.467604 14 6 0 -0.818244 -2.562395 -0.889787 15 6 0 0.488382 -1.411226 0.896974 16 6 0 -3.943180 -0.800846 0.488940 17 6 0 -3.470804 -0.251704 -1.767520 18 6 0 2.657455 -0.985957 1.075777 19 6 0 -5.286567 -0.982339 0.210832 20 6 0 -4.810220 -0.423483 -2.099743 21 6 0 -3.199296 2.529222 1.301096 22 6 0 2.415493 -1.303164 2.383780 23 6 0 -5.696056 -0.785865 -1.098647 24 6 0 3.952199 -0.574304 0.499653 25 6 0 -2.796634 3.644121 -0.421150 26 6 0 5.150546 -0.725483 1.208353 27 6 0 3.987706 -0.017292 -0.784474 28 6 0 6.355418 -0.321142 0.656542 29 6 0 5.187312 0.388540 -1.347606 30 6 0 6.376843 0.239153 -0.626064 31 6 0 7.622655 0.657796 -1.202987 32 1 0 -1.531806 -1.999884 1.058734 33 1 0 -0.308659 1.079702 1.102044 34 1 0 -1.729321 0.428586 1.951060 35 1 0 -0.158112 -2.178111 -1.668087 36 1 0 -1.813805 -2.713985 -1.313578 37 1 0 -0.436511 -3.528265 -0.550801 38 1 0 -1.009726 1.181092 -1.368026 39 1 0 -2.757255 0.025069 -2.533753 40 1 0 -5.983809 -1.264711 0.989148 41 1 0 -5.164375 -0.280464 -3.113271 42 1 0 -3.607952 2.119666 2.213449 43 1 0 3.100200 -1.310055 3.218786 44 1 0 -2.865164 4.390458 -1.199287 45 1 0 5.151553 -1.173553 2.195764 46 1 0 3.060978 0.095163 -1.334466 47 1 0 7.278859 -0.442911 1.211016 48 1 0 5.206635 0.821530 -2.341265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447293 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601447 4.266524 6.292171 0.000000 5 N 5.072892 3.500414 6.084410 2.958007 0.000000 6 N 2.560173 5.326094 8.704857 3.095133 4.807525 7 N 5.961431 4.637739 6.400905 2.826077 1.353370 8 N 7.157577 4.704243 5.976129 4.774219 2.188291 9 N 9.348761 12.810259 15.745769 9.483627 11.050060 10 C 3.851402 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111414 6.371602 2.391991 3.829814 12 C 3.662624 2.938384 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419435 2.855166 14 C 3.921328 4.123550 6.400158 2.821509 5.019270 15 C 1.745436 4.152760 7.837682 3.015303 4.310457 16 C 5.233176 1.352592 3.588132 3.734143 3.366612 17 C 6.249745 3.613817 3.610372 2.745669 3.616516 18 C 2.534640 6.245924 9.961519 4.363353 5.652084 19 C 6.540918 2.333366 2.343623 4.864353 4.393293 20 C 7.397917 4.108289 2.353728 4.133502 4.589535 21 C 5.940778 3.567632 5.813822 4.190039 1.340725 22 C 1.715843 6.005095 10.144838 5.112154 5.864789 23 C 7.495829 3.587787 1.340772 4.989369 4.890913 24 C 3.982048 7.620071 11.114153 5.148133 6.601213 25 C 7.097646 5.180863 6.301223 4.034388 2.089026 26 C 4.706721 8.722479 12.421287 6.529911 7.783253 27 C 4.968617 8.017632 11.037107 4.833421 6.602526 28 C 6.080642 9.989997 13.519653 7.444853 8.787908 29 C 6.287033 9.378338 12.253765 6.004734 7.757318 30 C 6.760106 10.285317 13.444611 7.220354 8.777206 31 C 8.191298 11.677949 14.705117 8.448460 10.014928 32 H 2.775943 2.365756 6.077555 3.304109 4.076249 33 H 3.336543 3.903171 7.419747 2.567139 2.075234 34 H 3.342395 2.315228 6.388815 3.352288 2.059572 35 H 4.387242 4.972913 6.948345 2.531349 5.200818 36 H 4.788426 3.935576 5.469961 3.112597 5.151750 37 H 3.828430 4.638660 7.093519 3.848328 5.928572 38 H 5.213342 4.583508 6.352667 0.972432 2.489901 39 H 6.456329 4.491545 4.493567 2.327631 3.852553 40 H 6.947500 2.570585 2.608060 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752527 5.396519 42 H 5.819434 3.141936 5.825363 4.845639 2.128205 43 H 2.452851 6.813740 11.103343 6.151748 6.680132 44 H 8.044357 6.183163 6.756125 4.635475 3.129852 45 H 4.440702 8.713795 12.665939 7.041147 8.076658 46 H 4.896773 7.383332 10.108345 3.878914 5.884789 47 H 6.781881 10.856895 14.516536 8.491945 9.724625 48 H 7.107956 9.841444 12.363979 6.144588 8.018169 6 7 8 9 10 6 N 0.000000 7 N 5.128802 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611967 10.690430 12.759252 0.000000 10 C 3.201992 2.981199 4.423802 10.330265 0.000000 11 C 2.490947 4.471818 5.864106 10.044602 1.558469 12 C 3.546761 2.429836 3.603241 10.345046 1.548969 13 C 4.651257 3.361882 4.202517 11.777035 1.536031 14 C 3.033959 5.406778 6.925937 10.125847 2.553598 15 C 1.297101 4.929672 6.486099 8.868929 2.546651 16 C 5.508877 4.202350 4.384149 12.882484 2.574552 17 C 5.474637 3.648174 4.514159 12.164924 2.548105 18 C 1.379164 6.025091 7.798723 6.864971 4.409809 19 C 6.841746 5.097176 4.855250 14.181172 3.864370 20 C 6.814177 4.637993 4.972121 13.521409 3.842375 21 C 6.045364 2.199915 1.323248 12.291833 3.533648 22 C 2.313953 6.501246 7.981566 7.766927 4.790916 23 C 7.380052 5.253954 5.111430 14.447271 4.328620 24 C 2.457777 6.735009 8.664410 5.389480 5.513621 25 C 6.438992 1.321936 1.355270 11.795022 4.084957 26 C 3.735789 7.970174 9.815315 4.831764 6.816749 27 C 2.840065 6.456669 8.560175 4.832806 5.542952 28 C 4.873358 8.815548 10.740590 3.509202 7.909240 29 C 4.222726 7.469165 9.602513 3.510194 6.836720 30 C 5.068973 8.593202 10.644539 2.595228 7.918919 31 C 6.470234 9.723469 11.790466 1.159907 9.240198 32 H 3.327750 4.961734 5.978088 10.939365 2.141034 33 H 2.958316 2.719631 4.199309 9.358131 2.164170 34 H 3.984496 3.304807 3.917193 10.987739 2.197616 35 H 2.806588 5.333234 7.109623 9.343486 2.828948 36 H 4.067800 5.511706 6.830680 11.088595 2.770945 37 H 3.275201 6.411635 7.883531 10.193936 3.500334 38 H 3.767308 1.994491 4.084701 9.645682 1.934833 39 H 5.244929 3.546432 4.833589 11.460820 2.712247 40 H 7.577530 5.918598 5.380265 15.024191 4.726069 41 H 7.553721 5.223273 5.576242 13.927982 4.711129 42 H 6.370321 3.227705 2.152409 12.887501 3.924274 43 H 3.356420 7.349197 8.728587 7.731822 5.807139 44 H 7.161184 2.101088 2.150113 11.994426 4.924052 45 H 4.090998 8.427720 10.126017 5.633784 7.124796 46 H 2.470219 5.641863 7.812102 5.650902 4.739360 47 H 5.836342 9.796694 11.662152 3.491277 8.897580 48 H 4.855121 7.553173 9.741117 3.492710 7.149265 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168588 3.087742 1.393788 3.843068 4.491971 17 C 3.564828 3.640089 1.394835 3.625711 4.911128 18 C 3.672513 4.406974 5.888883 4.292911 2.217589 19 C 4.448663 4.387793 2.448884 4.865578 5.831361 20 C 4.742551 4.799640 2.438428 4.687730 6.166939 21 C 4.829149 2.528576 3.455765 6.032738 5.411969 22 C 3.915522 4.547896 6.180638 4.770636 2.436396 23 C 5.075025 5.074523 2.792690 5.195453 6.528465 24 C 4.940211 5.517382 7.019203 5.351652 3.585573 25 C 5.612377 3.474717 4.082213 6.531040 6.171330 26 C 6.159808 6.697130 8.324847 6.588088 4.722603 27 C 5.223604 5.702551 7.005823 5.439283 4.124995 28 C 7.353197 7.809793 9.421987 7.673055 5.972286 29 C 6.584909 6.972307 8.273948 6.707035 5.509740 30 C 7.536859 7.930528 9.400830 7.725769 6.302172 31 C 8.917549 9.253847 10.702397 9.039718 7.719361 32 H 1.093468 2.822024 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182336 2.623366 34 H 2.745629 1.089025 2.864095 4.224505 3.068259 35 H 2.166967 4.188974 3.543381 1.090504 2.754198 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705965 4.019074 1.092491 2.726414 38 H 3.224087 2.423407 2.714980 3.778766 3.754286 39 H 3.750660 3.881725 2.129998 3.627307 4.936294 40 H 5.162446 5.067569 3.424270 5.647781 6.474505 41 H 5.623025 5.708147 3.422477 5.388872 7.022418 42 H 4.986645 2.864443 3.751610 6.271702 5.565991 43 H 4.950510 5.418655 7.180137 5.814030 3.496090 44 H 6.467815 4.457815 4.880292 7.254504 7.021404 45 H 6.338992 6.915971 8.606231 6.862069 4.846495 46 H 4.579268 5.054914 6.143998 4.723210 3.723812 47 H 8.289087 8.736019 10.413647 8.629523 6.866355 48 H 7.051656 7.371522 8.509401 7.060942 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795516 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507465 4.150141 6.834382 4.228053 4.783225 22 C 6.653981 7.279242 1.367493 8.009142 8.549079 23 C 2.365001 2.384211 8.634194 1.386008 1.384998 24 C 7.898636 7.768213 1.475717 9.252281 9.141094 25 C 4.679804 4.176683 7.309275 5.291815 4.839174 26 C 9.122450 9.132797 2.510165 10.487819 10.500075 27 C 8.070594 7.526666 2.483629 9.377318 8.904966 28 C 10.311126 10.121045 3.780564 11.669261 11.501263 29 C 9.389006 8.691906 3.763270 10.677555 10.058615 30 C 10.432052 9.925726 4.269778 11.757022 11.303150 31 C 11.779592 11.144987 5.705076 13.089573 12.511983 32 H 2.752651 3.847539 4.310249 3.981528 4.817574 33 H 4.137886 4.472830 3.614619 5.461304 5.724950 34 H 2.924119 4.162139 4.691573 4.203939 5.160132 35 H 4.569066 3.833387 4.108216 5.591176 4.990707 36 H 3.382812 3.002422 5.356049 4.169233 3.852656 37 H 4.562522 4.628519 4.322235 5.530358 5.582851 38 H 3.997694 2.875658 4.910854 5.046246 4.189729 39 H 3.350407 1.082991 6.585588 3.865882 2.145746 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839015 2.163343 8.900948 3.399592 1.083106 42 H 3.408181 4.635766 7.084809 4.055941 5.149435 43 H 7.571035 8.316337 2.212137 8.915888 9.573271 44 H 5.564339 4.715863 8.036235 6.059586 5.269544 45 H 9.261012 9.534279 2.740454 10.626894 10.874324 46 H 7.292864 6.555306 2.672250 8.557480 7.925301 47 H 11.250942 11.156322 4.655166 12.616707 12.534247 48 H 9.713973 8.762361 4.630497 10.948718 10.096820 21 22 23 24 25 21 C 0.000000 22 C 6.883693 0.000000 23 C 4.793994 8.842631 0.000000 24 C 7.836968 2.538235 9.782032 0.000000 25 C 2.090758 7.714242 5.337643 8.011850 0.000000 26 C 8.962230 3.032468 11.089395 1.400410 9.214467 27 C 7.904892 3.763396 9.719293 1.400180 7.717851 28 C 9.991625 4.412565 12.187480 2.421604 10.032187 29 C 9.051703 4.946522 10.949380 2.421763 8.671824 30 C 10.032985 5.208666 12.125547 2.794253 9.787159 31 C 11.264425 6.620030 13.397130 4.229574 10.866968 32 H 4.832397 4.221651 4.844493 5.693783 5.970313 33 H 3.239832 3.839518 6.111254 4.610154 3.884120 34 H 2.644986 4.512836 5.148844 5.949121 4.135965 35 H 6.342226 4.879201 5.738591 4.915888 6.512683 36 H 6.020575 5.792049 4.340014 6.411930 6.495221 37 H 6.910546 4.657979 5.956820 5.393526 7.551828 38 H 3.706195 5.655060 5.089516 5.584831 3.186868 39 H 4.601331 7.259729 3.369524 7.387664 4.190726 40 H 4.716434 8.514385 2.161245 9.971987 6.020271 41 H 5.589500 9.419017 2.144021 9.810785 5.315646 42 H 1.080335 6.930128 4.875681 8.206733 3.150129 43 H 7.622416 1.079864 9.812703 2.942944 8.518548 44 H 3.134926 8.552253 5.900712 8.603005 1.080376 45 H 9.178652 2.745574 11.343460 2.162023 9.655667 46 H 7.215390 4.024590 8.804400 2.146265 6.909477 47 H 10.891897 5.076194 13.183345 3.404404 10.994697 48 H 9.318942 5.884798 11.090378 3.404817 8.700929 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385956 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526060 8.390385 33 H 5.750906 4.818827 6.824277 6.056747 6.956207 34 H 7.015416 6.353452 8.221975 7.663068 8.508076 35 H 6.210145 4.757911 7.160888 5.938347 7.045185 36 H 7.669190 6.419473 8.737464 7.657837 8.733866 37 H 6.493491 5.652896 7.607471 6.899540 7.785943 38 H 6.944185 5.172135 7.784659 6.247546 7.483258 39 H 8.780662 6.968233 9.661193 8.040847 9.333642 40 H 11.149560 10.204552 12.379719 11.532025 12.556123 41 H 11.192501 9.447388 12.121006 10.522480 11.817611 42 H 9.263713 8.440862 10.375464 9.645444 10.549659 43 H 2.930441 4.299418 4.259047 5.300301 5.283872 44 H 9.809240 8.158563 10.519620 8.993315 10.147739 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393749 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270242 3.313882 0.000000 34 H 9.872183 2.594749 1.778499 0.000000 35 H 8.294518 3.058488 4.278976 4.728826 0.000000 36 H 10.021373 2.493457 4.742653 4.532191 1.775994 37 H 9.104867 2.475120 4.897101 4.856679 1.774471 38 H 8.649802 4.034890 2.569634 3.478565 3.478437 39 H 10.483979 4.302107 4.508536 4.618769 3.515527 40 H 13.915363 4.512832 6.141363 4.679016 6.467916 41 H 12.962934 5.792891 6.572436 6.160341 5.545475 42 H 11.829439 4.755465 3.633467 2.541231 6.740816 43 H 6.623980 5.157245 4.670316 5.287181 5.937311 44 H 11.132255 6.907458 4.774196 5.187606 7.119972 45 H 4.583851 6.829564 6.007270 7.069170 6.643119 46 H 4.598123 5.586617 4.273213 5.818317 3.954949 47 H 2.675286 8.948473 7.739552 9.080445 8.161416 48 H 2.675750 8.057726 6.507034 8.166146 6.183165 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143461 4.684457 2.397742 0.000000 40 H 4.979144 6.186083 6.023265 4.948233 0.000000 41 H 4.515223 6.282289 4.737419 2.494678 4.297680 42 H 6.246845 7.042602 4.523126 5.258037 4.312495 43 H 6.830871 5.624818 6.643504 8.317696 9.353746 44 H 7.182724 8.308132 3.710950 4.566077 6.818807 45 H 7.950134 6.656933 7.497087 9.292701 11.200916 46 H 5.626300 5.096645 4.213193 5.940963 9.436980 47 H 9.706075 8.494136 8.831166 10.722215 13.289957 48 H 7.927332 7.346535 6.302350 8.005932 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462228 7.600855 0.000000 44 H 5.546821 4.165933 9.359529 0.000000 45 H 11.636230 9.358127 2.296357 10.332102 0.000000 46 H 8.423876 7.820546 4.765320 7.320313 4.294493 47 H 13.174215 11.229174 4.716383 11.492268 2.455402 48 H 10.457927 10.006374 6.316240 8.899173 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833541 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688691105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267410407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000013 0.000001 Rot= 1.000000 0.000000 -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000445 -0.000003178 -0.000002071 2 9 0.000000303 -0.000002084 -0.000000443 3 9 -0.000000284 0.000001746 0.000000288 4 8 -0.000000148 0.000001384 0.000000498 5 7 -0.000000025 -0.000000851 0.000002940 6 7 0.000000220 -0.000000301 -0.000001527 7 7 -0.000000039 0.000000498 0.000003886 8 7 0.000000037 -0.000000719 0.000005195 9 7 -0.000000146 0.000001878 -0.000000468 10 6 -0.000000013 0.000000185 0.000000097 11 6 -0.000000008 -0.000000427 -0.000001515 12 6 0.000000231 -0.000001158 0.000001364 13 6 -0.000000145 0.000000541 0.000000163 14 6 -0.000000221 0.000001032 -0.000002832 15 6 -0.000000082 -0.000001055 -0.000001629 16 6 0.000000081 -0.000000487 -0.000000077 17 6 -0.000000359 0.000002161 0.000000478 18 6 0.000000314 -0.000001402 -0.000001546 19 6 0.000000109 -0.000000191 0.000000053 20 6 -0.000000335 0.000002590 0.000000485 21 6 0.000000520 -0.000001600 0.000003733 22 6 0.000000431 -0.000002905 -0.000001980 23 6 -0.000000288 0.000001422 0.000000250 24 6 0.000000067 -0.000000651 -0.000001314 25 6 0.000000070 0.000000596 0.000004876 26 6 0.000000167 -0.000001571 -0.000001712 27 6 -0.000000035 0.000000822 -0.000000711 28 6 0.000000209 -0.000000857 -0.000001510 29 6 -0.000000228 0.000001439 -0.000000407 30 6 -0.000000104 0.000000643 -0.000000959 31 6 -0.000000587 0.000001106 -0.000000319 32 1 0.000000211 -0.000001229 -0.000002009 33 1 0.000000293 -0.000001378 0.000001519 34 1 0.000000359 -0.000002351 0.000000935 35 1 -0.000000335 0.000001969 -0.000002511 36 1 -0.000000257 0.000001591 -0.000002770 37 1 -0.000000179 0.000000651 -0.000004024 38 1 -0.000000275 0.000001643 0.000001726 39 1 -0.000000458 0.000003024 0.000000678 40 1 0.000000155 -0.000001095 -0.000000241 41 1 -0.000000608 0.000003778 0.000000749 42 1 0.000000512 -0.000002557 0.000003237 43 1 0.000000599 -0.000003931 -0.000002077 44 1 -0.000000153 0.000001482 0.000005898 45 1 0.000000425 -0.000002791 -0.000002328 46 1 -0.000000236 0.000001537 -0.000000367 47 1 0.000000231 -0.000001653 -0.000001833 48 1 -0.000000445 0.000002703 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000048 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 110 168 DE= -2.17D-10 DEPred=-2.20D-10 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00313 0.00337 0.00458 0.00485 Eigenvalues --- 0.00699 0.01080 0.01246 0.01482 0.01602 Eigenvalues --- 0.01856 0.01966 0.02005 0.02099 0.02129 Eigenvalues --- 0.02151 0.02174 0.02196 0.02204 0.02212 Eigenvalues --- 0.02215 0.02228 0.02251 0.02257 0.02271 Eigenvalues --- 0.02281 0.02286 0.02313 0.02395 0.02502 Eigenvalues --- 0.02554 0.02773 0.03590 0.04144 0.04300 Eigenvalues --- 0.05000 0.05225 0.05455 0.05612 0.05628 Eigenvalues --- 0.05713 0.05972 0.06591 0.06963 0.07127 Eigenvalues --- 0.07825 0.08648 0.08899 0.09345 0.12518 Eigenvalues --- 0.14595 0.15188 0.15372 0.15882 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16012 0.16018 Eigenvalues --- 0.16036 0.16159 0.16176 0.16449 0.17151 Eigenvalues --- 0.18009 0.19517 0.22014 0.22093 0.22274 Eigenvalues --- 0.22893 0.23081 0.23287 0.24073 0.24266 Eigenvalues --- 0.24572 0.24884 0.24957 0.25173 0.25258 Eigenvalues --- 0.25824 0.25976 0.26773 0.27428 0.27865 Eigenvalues --- 0.29012 0.29660 0.30142 0.31372 0.32314 Eigenvalues --- 0.32901 0.33739 0.33918 0.34522 0.34539 Eigenvalues --- 0.34615 0.34711 0.34734 0.35227 0.35440 Eigenvalues --- 0.35495 0.35532 0.35583 0.35674 0.35689 Eigenvalues --- 0.35782 0.35843 0.36081 0.36321 0.36501 Eigenvalues --- 0.36560 0.40832 0.42081 0.42683 0.43080 Eigenvalues --- 0.43587 0.44299 0.44886 0.46080 0.46731 Eigenvalues --- 0.46848 0.47583 0.47651 0.47842 0.48178 Eigenvalues --- 0.48655 0.49422 0.49804 0.50885 0.52322 Eigenvalues --- 0.52619 0.53658 0.55148 0.56499 0.61367 Eigenvalues --- 0.65178 0.65971 1.29069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.45656694D-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: 0.86466 0.13534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 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-2.99692 D43 1.20217 -0.00000 -0.00000 0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 -0.00000 0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 -0.00000 0.00000 -0.00000 -0.88696 D46 -2.97104 -0.00000 -0.00000 0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 -0.00000 0.00000 -0.00000 1.20510 D48 -3.06857 -0.00000 0.00000 0.00000 0.00001 -3.06856 D49 0.06724 -0.00000 0.00000 0.00000 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00000 0.00001 1.15202 D51 -1.99536 0.00000 0.00000 0.00000 0.00001 -1.99535 D52 -0.96663 0.00000 0.00000 0.00000 0.00001 -0.96662 D53 2.16918 0.00000 0.00000 0.00000 0.00001 2.16918 D54 1.11849 -0.00000 -0.00000 0.00000 0.00000 1.11849 D55 -0.98368 -0.00000 -0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 -0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10935 D59 1.02124 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 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0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92712 0.00000 0.00002 -0.00000 0.00002 -2.92710 D90 0.21614 0.00000 0.00002 -0.00000 0.00002 0.21616 D91 0.22933 0.00000 0.00002 -0.00000 0.00002 0.22935 D92 -2.91060 0.00000 0.00002 -0.00000 0.00002 -2.91058 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 0.00000 -0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-6.562424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705528 2.595688 2 9 0 -3.549865 -0.990134 1.769167 3 9 0 -6.992505 -0.954776 -1.395899 4 8 0 -0.814895 0.233603 -1.268206 5 7 0 -2.115220 2.018406 0.699900 6 7 0 1.554681 -1.054364 0.250363 7 7 0 -1.846373 2.725116 -0.422549 8 7 0 -3.654808 3.571696 0.625257 9 7 0 8.629481 0.996608 -1.668683 10 6 0 -1.513365 -0.223579 -0.136421 11 6 0 -0.879281 -1.582877 0.286747 12 6 0 -1.363353 0.816523 1.001555 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818253 -2.562411 -0.889776 15 6 0 0.488379 -1.411238 0.896978 16 6 0 -3.943183 -0.800833 0.488944 17 6 0 -3.470801 -0.251719 -1.767522 18 6 0 2.657452 -0.985968 1.075778 19 6 0 -5.286571 -0.982321 0.210837 20 6 0 -4.810217 -0.423493 -2.099744 21 6 0 -3.199276 2.529230 1.301084 22 6 0 2.415494 -1.303184 2.383780 23 6 0 -5.696057 -0.785858 -1.098645 24 6 0 3.952193 -0.574305 0.499654 25 6 0 -2.796604 3.644123 -0.421164 26 6 0 5.150545 -0.725504 1.208342 27 6 0 3.987691 -0.017262 -0.784459 28 6 0 6.355412 -0.321151 0.656532 29 6 0 5.187293 0.388582 -1.347590 30 6 0 6.376829 0.239176 -0.626060 31 6 0 7.622636 0.657832 -1.202981 32 1 0 -1.531812 -1.999887 1.058742 33 1 0 -0.308649 1.079690 1.102039 34 1 0 -1.729316 0.428587 1.951056 35 1 0 -0.158119 -2.178135 -1.668078 36 1 0 -1.813814 -2.713999 -1.313566 37 1 0 -0.436525 -3.528281 -0.550785 38 1 0 -1.009717 1.181074 -1.368034 39 1 0 -2.757249 0.025041 -2.533757 40 1 0 -5.983815 -1.264680 0.989155 41 1 0 -5.164371 -0.280484 -3.113275 42 1 0 -3.607937 2.119680 2.213437 43 1 0 3.100204 -1.310078 3.218784 44 1 0 -2.865127 4.390459 -1.199303 45 1 0 5.151558 -1.173600 2.195741 46 1 0 3.060959 0.095208 -1.334442 47 1 0 7.278858 -0.442936 1.210995 48 1 0 5.206609 0.821597 -2.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601453 4.266524 6.292171 0.000000 5 N 5.072905 3.500407 6.084414 2.958008 0.000000 6 N 2.560173 5.326095 8.704853 3.095125 4.807511 7 N 5.961441 4.637735 6.400912 2.826079 1.353370 8 N 7.157590 4.704236 5.976139 4.774220 2.188291 9 N 9.348760 12.810247 15.745753 9.483606 11.050015 10 C 3.851409 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371602 2.391991 3.829814 12 C 3.662636 2.938380 6.369665 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123559 6.400159 2.821509 5.019270 15 C 1.745436 4.152765 7.837682 3.015302 4.310454 16 C 5.233185 1.352592 3.588132 3.734143 3.366609 17 C 6.249748 3.613817 3.610372 2.745668 3.616523 18 C 2.534640 6.245926 9.961517 4.363348 5.652073 19 C 6.540926 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589542 21 C 5.940792 3.567623 5.813828 4.190040 1.340725 22 C 1.715843 6.005103 10.144841 5.112155 5.864791 23 C 7.495835 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620069 11.114148 5.148123 6.601192 25 C 7.097658 5.180858 6.301235 4.034390 2.089026 26 C 4.706722 8.722482 12.421283 6.529904 7.783244 27 C 4.968615 8.017620 11.037095 4.833402 6.602483 28 C 6.080643 9.989996 13.519647 7.444842 8.787890 29 C 6.287031 9.378325 12.253751 6.004713 7.757270 30 C 6.760105 10.285309 13.444599 7.220338 8.777170 31 C 8.191297 11.677939 14.705103 8.448441 10.014887 32 H 2.775942 2.365765 6.077556 3.304109 4.076249 33 H 3.336554 3.903167 7.419748 2.567141 2.075234 34 H 3.342409 2.315222 6.388814 3.352288 2.059571 35 H 4.387236 4.972921 6.948346 2.531349 5.200818 36 H 4.788421 3.935585 5.469961 3.112596 5.151752 37 H 3.828420 4.638670 7.093519 3.848328 5.928572 38 H 5.213350 4.583506 6.352667 0.972432 2.489902 39 H 6.456329 4.491545 4.493568 2.327629 3.852563 40 H 6.947510 2.570584 2.608060 5.835946 5.082159 41 H 8.350633 5.191191 2.597330 4.752526 5.396528 42 H 5.819449 3.141925 5.825366 4.845639 2.128205 43 H 2.452851 6.813749 11.103346 6.151750 6.680136 44 H 8.044367 6.183159 6.756140 4.635478 3.129852 45 H 4.440705 8.713805 12.665939 7.041144 8.076663 46 H 4.896770 7.383315 10.108331 3.878889 5.884731 47 H 6.781882 10.856898 14.516531 8.491936 9.724614 48 H 7.107953 9.841425 12.363961 6.144562 8.018107 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690375 12.759192 0.000000 10 C 3.201985 2.981202 4.423804 10.330247 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546749 2.429836 3.603241 10.345014 1.548969 13 C 4.651252 3.361887 4.202522 11.777018 1.536031 14 C 3.033964 5.406781 6.925940 10.125858 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508875 4.202350 4.384148 12.882470 2.574553 17 C 5.474629 3.648187 4.514173 12.164905 2.548105 18 C 1.379164 6.025078 7.798711 6.864970 4.409804 19 C 6.841745 5.097178 4.855251 14.181158 3.864371 20 C 6.814171 4.638006 4.972137 13.521390 3.842374 21 C 6.045351 2.199915 1.323248 12.291783 3.533649 22 C 2.313953 6.501245 7.981568 7.766926 4.790917 23 C 7.380048 5.253961 5.111440 14.447255 4.328620 24 C 2.457777 6.734984 8.664385 5.389479 5.513612 25 C 6.438976 1.321936 1.355270 11.794959 4.084960 26 C 3.735788 7.970160 9.815302 4.831764 6.816744 27 C 2.840066 6.456618 8.560123 4.832805 5.542935 28 C 4.873356 8.815523 10.740566 3.509203 7.909232 29 C 4.222727 7.469107 9.602453 3.510193 6.836702 30 C 5.068972 8.593158 10.644493 2.595228 7.918904 31 C 6.470233 9.723419 11.790412 1.159907 9.240181 32 H 3.327751 4.961736 5.978090 10.939365 2.141034 33 H 2.958300 2.719630 4.199309 9.358097 2.164170 34 H 3.984487 3.304806 3.917192 10.987713 2.197616 35 H 2.806592 5.333237 7.109625 9.343496 2.828949 36 H 4.067803 5.511710 6.830685 11.088604 2.770945 37 H 3.275210 6.411637 7.883534 10.193958 3.500334 38 H 3.767297 1.994493 4.084702 9.645650 1.934833 39 H 5.244919 3.546449 4.833606 11.460799 2.712246 40 H 7.577530 5.918597 5.380263 15.024178 4.726070 41 H 7.553714 5.223289 5.576262 13.927963 4.711129 42 H 6.370309 3.227705 2.152409 12.887457 3.924274 43 H 3.356420 7.349199 8.728590 7.731820 5.807142 44 H 7.161168 2.101089 2.150113 11.994355 4.924055 45 H 4.090995 8.427720 10.126023 5.633785 7.124796 46 H 2.470221 5.641797 7.812037 5.650901 4.739337 47 H 5.836340 9.796677 11.662136 3.491277 8.897575 48 H 4.855122 7.553100 9.741040 3.492708 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168591 3.087740 1.393788 3.843073 4.491973 17 C 3.564825 3.640092 1.394835 3.625706 4.911125 18 C 3.672512 4.406966 5.888880 4.292913 2.217589 19 C 4.448666 4.387791 2.448884 4.865583 5.831363 20 C 4.742549 4.799643 2.438428 4.687726 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411967 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517366 7.019196 5.351657 3.585572 25 C 5.612379 3.474717 4.082219 6.531044 6.171328 26 C 6.159807 6.697124 8.324843 6.588086 4.722602 27 C 5.223604 5.702518 7.005808 5.439299 4.124995 28 C 7.353195 7.809781 9.421979 7.673056 5.972285 29 C 6.584909 6.972272 8.273931 6.707051 5.509740 30 C 7.536858 7.930503 9.400817 7.725778 6.302171 31 C 8.917548 9.253819 10.702382 9.039728 7.719359 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778765 3.754284 39 H 3.750654 3.881729 2.129997 3.627298 4.936288 40 H 5.162450 5.067566 3.424270 5.647789 6.474509 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986645 2.864443 3.751611 6.271702 5.565990 43 H 4.950511 5.418660 7.180141 5.814027 3.496090 44 H 6.467818 4.457815 4.880300 7.254509 7.021402 45 H 6.338989 6.915976 8.606231 6.862059 4.846493 46 H 4.579269 5.054870 6.143979 4.723235 3.723812 47 H 8.289085 8.736012 10.413642 8.629521 6.866355 48 H 7.051656 7.371478 8.509380 7.060964 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795510 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507462 4.150150 6.834372 4.228052 4.783235 22 C 6.653986 7.279241 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768204 1.475717 9.252277 9.141086 25 C 4.679805 4.176699 7.309262 5.291819 4.839191 26 C 9.122450 9.132789 2.510165 10.487819 10.500068 27 C 8.070582 7.526652 2.483628 9.377306 8.904953 28 C 10.311123 10.121034 3.780564 11.669257 11.501253 29 C 9.388991 8.691889 3.763270 10.677542 10.058600 30 C 10.432042 9.925711 4.269778 11.757012 11.303136 31 C 11.779579 11.144970 5.705075 13.089561 12.511966 32 H 2.752655 3.847537 4.310249 3.981532 4.817572 33 H 4.137884 4.472833 3.614608 5.461303 5.724953 34 H 2.924115 4.162140 4.691568 4.203936 5.160133 35 H 4.569071 3.833383 4.108217 5.591181 4.990703 36 H 3.382818 3.002416 5.356051 4.169239 3.852652 37 H 4.562528 4.628514 4.322240 5.530364 5.582846 38 H 3.997692 2.875660 4.910847 5.046245 4.189730 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408176 4.635771 7.084801 4.055937 5.149441 43 H 7.571040 8.316338 2.212137 8.915893 9.573272 44 H 5.564341 4.715881 8.036220 6.059591 5.269564 45 H 9.261016 9.534275 2.740454 10.626898 10.874319 46 H 7.292847 6.555288 2.672250 8.557464 7.925286 47 H 11.250940 11.156313 4.655166 12.616705 12.534238 48 H 9.713954 8.762340 4.630497 10.948700 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836946 2.538235 9.782026 0.000000 25 C 2.090758 7.714242 5.337653 8.011822 0.000000 26 C 8.962221 3.032470 11.089391 1.400410 9.214451 27 C 7.904847 3.763394 9.719281 1.400180 7.717796 28 C 9.991606 4.412565 12.187474 2.421603 10.032160 29 C 9.051652 4.946520 10.949365 2.421763 8.671761 30 C 10.032947 5.208665 12.125535 2.794252 9.787110 31 C 11.264380 6.620028 13.397116 4.229573 10.866911 32 H 4.832398 4.221651 4.844494 5.693783 5.970316 33 H 3.239832 3.839519 6.111255 4.610135 3.884119 34 H 2.644985 4.512841 5.148843 5.949109 4.135965 35 H 6.342227 4.879198 5.738592 4.915892 6.512686 36 H 6.020578 5.792047 4.340015 6.411934 6.495227 37 H 6.910547 4.657976 5.956821 5.393537 7.551832 38 H 3.706195 5.655061 5.089516 5.584815 3.186870 39 H 4.601343 7.259726 3.369525 7.387653 4.190746 40 H 4.716429 8.514390 2.161245 9.971984 6.020270 41 H 5.589513 9.419016 2.144021 9.810775 5.315668 42 H 1.080335 6.930132 4.875683 8.206715 3.150129 43 H 7.622422 1.079864 9.812706 2.942943 8.518549 44 H 3.134926 8.552252 5.900725 8.602975 1.080376 45 H 9.178660 2.745578 11.343459 2.162023 9.655668 46 H 7.215331 4.024586 8.804385 2.146265 6.909408 47 H 10.891886 5.076196 13.183340 3.404404 10.994678 48 H 9.318875 5.884796 11.090360 3.404816 8.700848 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750898 4.818788 6.824262 6.056707 6.956178 34 H 7.015414 6.353424 8.221967 7.663038 8.508055 35 H 6.210140 4.757929 7.160886 5.938365 7.045193 36 H 7.669187 6.419486 8.737464 7.657850 8.733874 37 H 6.493492 5.652923 7.607477 6.899569 7.785961 38 H 6.944176 5.172103 7.784644 6.247512 7.483232 39 H 8.780651 6.968217 9.661180 8.040828 9.333625 40 H 11.149561 10.204542 12.379718 11.532012 12.556115 41 H 11.192493 9.447375 12.120994 10.522464 11.817596 42 H 9.263708 8.440821 10.375449 9.645397 10.549625 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809221 8.158505 10.519588 8.993247 10.147685 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270210 3.313879 0.000000 34 H 9.872159 2.594748 1.778499 0.000000 35 H 8.294527 3.058488 4.278975 4.728825 0.000000 36 H 10.021381 2.493457 4.742652 4.532190 1.775994 37 H 9.104888 2.475120 4.897099 4.856678 1.774472 38 H 8.649772 4.034890 2.569637 3.478565 3.478437 39 H 10.483960 4.302102 4.508541 4.618771 3.515517 40 H 13.915352 4.512838 6.141361 4.679013 6.467922 41 H 12.962917 5.792888 6.572440 6.160343 5.545469 42 H 11.829399 4.755465 3.633467 2.541231 6.740817 43 H 6.623977 5.157246 4.670319 5.287188 5.937306 44 H 11.132192 6.907461 4.774195 5.187606 7.119976 45 H 4.583851 6.829564 6.007276 7.069180 6.643106 46 H 4.598123 5.586617 4.273161 5.818279 3.954979 47 H 2.675286 8.948474 7.739544 9.080443 8.161410 48 H 2.675750 8.057726 6.506984 8.166107 6.183191 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143450 4.684447 2.397747 0.000000 40 H 4.979152 6.186092 6.023263 4.948233 0.000000 41 H 4.515216 6.282282 4.737422 2.494678 4.297680 42 H 6.246846 7.042602 4.523125 5.258045 4.312488 43 H 6.830868 5.624813 6.643507 8.317694 9.353753 44 H 7.182732 8.308136 3.710952 4.566101 6.818809 45 H 7.950124 6.656921 7.497086 9.292692 11.200923 46 H 5.626321 5.096683 4.213150 5.940945 9.436966 47 H 9.706072 8.494137 8.831154 10.722203 13.289958 48 H 7.927351 7.346573 6.302306 8.005911 11.860424 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462228 7.600863 0.000000 44 H 5.546848 4.165933 9.359529 0.000000 45 H 11.636223 9.358138 2.296366 10.332101 0.000000 46 H 8.423861 7.820492 4.765315 7.320242 4.294493 47 H 13.174204 11.229167 4.716387 11.492244 2.455403 48 H 10.457908 10.006313 6.316236 8.899085 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693707230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2272426533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3470 3240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000459 -0.000003136 -0.000002012 2 9 0.000000361 -0.000002101 -0.000000360 3 9 -0.000000223 0.000001780 0.000000325 4 8 -0.000000198 0.000001464 0.000000551 5 7 0.000000430 -0.000001078 0.000003070 6 7 0.000000055 -0.000000369 -0.000001418 7 7 0.000000045 0.000000693 0.000003465 8 7 0.000000439 -0.000000828 0.000004910 9 7 -0.000000236 0.000001759 -0.000000358 10 6 0.000000037 0.000000196 0.000000073 11 6 0.000000037 -0.000000356 -0.000001614 12 6 0.000000289 -0.000001355 0.000001365 13 6 -0.000000008 0.000000617 0.000000240 14 6 -0.000000203 0.000001067 -0.000002780 15 6 0.000000234 -0.000001120 -0.000001745 16 6 -0.000000035 -0.000000582 -0.000000034 17 6 -0.000000442 0.000002168 0.000000315 18 6 0.000000149 -0.000001357 -0.000001630 19 6 0.000000009 -0.000000213 -0.000000119 20 6 -0.000000431 0.000002581 0.000000578 21 6 -0.000000110 -0.000001125 0.000003680 22 6 0.000000438 -0.000002921 -0.000001946 23 6 -0.000000213 0.000001374 0.000000250 24 6 0.000000018 -0.000000692 -0.000001351 25 6 -0.000000286 0.000000558 0.000005244 26 6 0.000000251 -0.000001542 -0.000001739 27 6 -0.000000158 0.000000807 -0.000000653 28 6 0.000000163 -0.000000888 -0.000001552 29 6 -0.000000199 0.000001446 -0.000000429 30 6 -0.000000054 0.000000586 -0.000000823 31 6 -0.000000354 0.000001279 -0.000000531 32 1 0.000000138 -0.000001263 -0.000001977 33 1 0.000000256 -0.000001321 0.000001447 34 1 0.000000371 -0.000002339 0.000000989 35 1 -0.000000353 0.000001975 -0.000002469 36 1 -0.000000313 0.000001573 -0.000002797 37 1 -0.000000163 0.000000639 -0.000004027 38 1 -0.000000259 0.000001645 0.000001730 39 1 -0.000000472 0.000003099 0.000000675 40 1 0.000000189 -0.000001123 -0.000000266 41 1 -0.000000586 0.000003814 0.000000781 42 1 0.000000499 -0.000002679 0.000003386 43 1 0.000000594 -0.000003933 -0.000002035 44 1 -0.000000108 0.000001385 0.000005949 45 1 0.000000402 -0.000002699 -0.000002248 46 1 -0.000000241 0.000001473 -0.000000376 47 1 0.000000204 -0.000001574 -0.000001808 48 1 -0.000000422 0.000002617 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005949 RMS 0.000001625 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 0.000000077 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 110 169 DE= -1.91D-11 DEPred=-6.56D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00251 0.00315 0.00441 0.00472 Eigenvalues --- 0.00688 0.01080 0.01249 0.01487 0.01594 Eigenvalues --- 0.01857 0.01966 0.02014 0.02099 0.02129 Eigenvalues --- 0.02152 0.02173 0.02196 0.02204 0.02212 Eigenvalues --- 0.02215 0.02228 0.02250 0.02257 0.02267 Eigenvalues --- 0.02280 0.02286 0.02313 0.02404 0.02502 Eigenvalues --- 0.02554 0.02769 0.03594 0.04124 0.04388 Eigenvalues --- 0.05000 0.05247 0.05467 0.05614 0.05643 Eigenvalues --- 0.05727 0.05975 0.06602 0.06955 0.07130 Eigenvalues --- 0.07850 0.08675 0.08913 0.09345 0.12532 Eigenvalues --- 0.14608 0.15284 0.15374 0.15884 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16011 0.16018 Eigenvalues --- 0.16036 0.16166 0.16176 0.16452 0.17151 Eigenvalues --- 0.18005 0.19571 0.22014 0.22112 0.22464 Eigenvalues --- 0.22910 0.23084 0.23288 0.24073 0.24296 Eigenvalues --- 0.24579 0.24884 0.24965 0.25184 0.25287 Eigenvalues --- 0.25881 0.25998 0.26776 0.27434 0.27882 Eigenvalues --- 0.29012 0.29671 0.30176 0.31446 0.32321 Eigenvalues --- 0.32945 0.33785 0.34046 0.34523 0.34539 Eigenvalues --- 0.34618 0.34711 0.34747 0.35237 0.35474 Eigenvalues --- 0.35495 0.35535 0.35623 0.35681 0.35726 Eigenvalues --- 0.35817 0.36011 0.36100 0.36368 0.36516 Eigenvalues --- 0.36658 0.40848 0.42094 0.42682 0.43080 Eigenvalues --- 0.43579 0.44351 0.45228 0.46085 0.46735 Eigenvalues --- 0.46959 0.47606 0.47670 0.47916 0.48130 Eigenvalues --- 0.49421 0.49436 0.49823 0.51536 0.52325 Eigenvalues --- 0.52622 0.53768 0.55164 0.56639 0.61614 Eigenvalues --- 0.65341 0.66031 1.29251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.61259746D-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: 0.21965 0.78035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 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0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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=-2.983094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705504 2.595689 2 9 0 -3.549864 -0.990151 1.769161 3 9 0 -6.992501 -0.954788 -1.395907 4 8 0 -0.814897 0.233620 -1.268201 5 7 0 -2.115235 2.018407 0.699911 6 7 0 1.554686 -1.054357 0.250361 7 7 0 -1.846394 2.725122 -0.422536 8 7 0 -3.654834 3.571688 0.625272 9 7 0 8.629500 0.996562 -1.668693 10 6 0 -1.513367 -0.223570 -0.136419 11 6 0 -0.879277 -1.582867 0.286744 12 6 0 -1.363362 0.816528 1.001561 13 6 0 -2.998600 -0.432828 -0.467605 14 6 0 -0.818245 -2.562396 -0.889783 15 6 0 0.488382 -1.411225 0.896976 16 6 0 -3.943182 -0.800843 0.488939 17 6 0 -3.470802 -0.251708 -1.767522 18 6 0 2.657455 -0.985957 1.075778 19 6 0 -5.286568 -0.982337 0.210830 20 6 0 -4.810217 -0.423487 -2.099747 21 6 0 -3.199295 2.529223 1.301096 22 6 0 2.415494 -1.303163 2.383781 23 6 0 -5.696055 -0.785866 -1.098651 24 6 0 3.952199 -0.574303 0.499653 25 6 0 -2.796631 3.644123 -0.421149 26 6 0 5.150547 -0.725488 1.208350 27 6 0 3.987703 -0.017285 -0.784471 28 6 0 6.355418 -0.321147 0.656538 29 6 0 5.187309 0.388547 -1.347604 30 6 0 6.376841 0.239154 -0.626066 31 6 0 7.622652 0.657797 -1.202989 32 1 0 -1.531806 -1.999883 1.058737 33 1 0 -0.308660 1.079701 1.102047 34 1 0 -1.729324 0.428586 1.951060 35 1 0 -0.158112 -2.178114 -1.668083 36 1 0 -1.813805 -2.713987 -1.313574 37 1 0 -0.436512 -3.528266 -0.550796 38 1 0 -1.009724 1.181090 -1.368025 39 1 0 -2.757251 0.025062 -2.533755 40 1 0 -5.983811 -1.264706 0.989145 41 1 0 -5.164370 -0.280472 -3.113276 42 1 0 -3.607953 2.119668 2.213449 43 1 0 3.100202 -1.310053 3.218787 44 1 0 -2.865159 4.390460 -1.199286 45 1 0 5.151555 -1.173565 2.195758 46 1 0 3.060974 0.095175 -1.334460 47 1 0 7.278861 -0.442922 1.211008 48 1 0 5.206630 0.821543 -2.341261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601446 4.266524 6.292171 0.000000 5 N 5.072893 3.500411 6.084412 2.958008 0.000000 6 N 2.560173 5.326097 8.704856 3.095131 4.807525 7 N 5.961431 4.637737 6.400907 2.826079 1.353370 8 N 7.157578 4.704240 5.976134 4.774221 2.188291 9 N 9.348761 12.810260 15.745764 9.483623 11.050058 10 C 3.851403 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371602 2.391991 3.829814 12 C 3.662624 2.938382 6.369665 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855167 14 C 3.921327 4.123553 6.400157 2.821510 5.019270 15 C 1.745436 4.152763 7.837682 3.015301 4.310456 16 C 5.233180 1.352592 3.588132 3.734143 3.366611 17 C 6.249745 3.613817 3.610372 2.745669 3.616519 18 C 2.534640 6.245927 9.961519 4.363351 5.652084 19 C 6.540922 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108290 2.353728 4.133502 4.589537 21 C 5.940779 3.567629 5.813826 4.190041 1.340725 22 C 1.715843 6.005100 10.144840 5.112152 5.864789 23 C 7.495832 3.587786 1.340772 4.989369 4.890914 24 C 3.982048 7.620074 11.114152 5.148130 6.601212 25 C 7.097647 5.180860 6.301227 4.034390 2.089026 26 C 4.706721 8.722483 12.421286 6.529909 7.783256 27 C 4.968616 8.017632 11.037104 4.833417 6.602522 28 C 6.080643 9.990001 13.519652 7.444851 8.787910 29 C 6.287033 9.378338 12.253761 6.004730 7.757314 30 C 6.760105 10.285319 13.444608 7.220351 8.777205 31 C 8.191297 11.677951 14.705113 8.448456 10.014926 32 H 2.775943 2.365760 6.077557 3.304109 4.076248 33 H 3.336542 3.903169 7.419748 2.567140 2.075234 34 H 3.342397 2.315225 6.388814 3.352288 2.059571 35 H 4.387241 4.972915 6.948344 2.531350 5.200819 36 H 4.788425 3.935577 5.469959 3.112597 5.151751 37 H 3.828429 4.638662 7.093518 3.848328 5.928572 38 H 5.213342 4.583507 6.352667 0.972432 2.489902 39 H 6.456328 4.491545 4.493568 2.327630 3.852558 40 H 6.947505 2.570584 2.608060 5.835946 5.082161 41 H 8.350632 5.191191 2.597330 4.752527 5.396523 42 H 5.819436 3.141932 5.825367 4.845640 2.128205 43 H 2.452851 6.813746 11.103345 6.151747 6.680133 44 H 8.044356 6.183161 6.756130 4.635477 3.129852 45 H 4.440703 8.713801 12.665940 7.041146 8.076663 46 H 4.896772 7.383331 10.108342 3.878909 5.884780 47 H 6.781881 10.856900 14.516535 8.491943 9.724629 48 H 7.107955 9.841443 12.363974 6.144583 8.018162 6 7 8 9 10 6 N 0.000000 7 N 5.128801 0.000000 8 N 6.977102 2.255001 0.000000 9 N 7.611966 10.690425 12.759248 0.000000 10 C 3.201992 2.981200 4.423804 10.330262 0.000000 11 C 2.490947 4.471819 5.864107 10.044601 1.558469 12 C 3.546761 2.429837 3.603241 10.345045 1.548969 13 C 4.651256 3.361883 4.202520 11.777032 1.536031 14 C 3.033959 5.406779 6.925939 10.125846 2.553598 15 C 1.297101 4.929671 6.486099 8.868929 2.546650 16 C 5.508878 4.202349 4.384149 12.882483 2.574552 17 C 5.474634 3.648178 4.514166 12.164918 2.548105 18 C 1.379164 6.025090 7.798723 6.864970 4.409808 19 C 6.841747 5.097175 4.855251 14.181170 3.864370 20 C 6.814175 4.637997 4.972128 13.521402 3.842375 21 C 6.045364 2.199915 1.323248 12.291830 3.533649 22 C 2.313953 6.501245 7.981566 7.766927 4.790916 23 C 7.380051 5.253956 5.111435 14.447266 4.328620 24 C 2.457777 6.735007 8.664408 5.389479 5.513620 25 C 6.438990 1.321936 1.355270 11.795016 4.084959 26 C 3.735789 7.970175 9.815317 4.831764 6.816749 27 C 2.840065 6.456662 8.560168 4.832805 5.542950 28 C 4.873357 8.815548 10.740591 3.509202 7.909240 29 C 4.222726 7.469158 9.602506 3.510193 6.836718 30 C 5.068972 8.593199 10.644536 2.595228 7.918917 31 C 6.470233 9.723465 11.790462 1.159907 9.240196 32 H 3.327750 4.961735 5.978089 10.939364 2.141034 33 H 2.958315 2.719631 4.199309 9.358131 2.164170 34 H 3.984497 3.304806 3.917192 10.987740 2.197616 35 H 2.806588 5.333236 7.109625 9.343484 2.828949 36 H 4.067800 5.511707 6.830682 11.088593 2.770944 37 H 3.275202 6.411637 7.883532 10.193936 3.500334 38 H 3.767306 1.994492 4.084703 9.645677 1.934833 39 H 5.244925 3.546438 4.833597 11.460813 2.712247 40 H 7.577532 5.918597 5.380264 15.024190 4.726070 41 H 7.553718 5.223278 5.576251 13.927975 4.711129 42 H 6.370321 3.227705 2.152409 12.887499 3.924275 43 H 3.356420 7.349197 8.728587 7.731821 5.807139 44 H 7.161183 2.101088 2.150113 11.994418 4.924054 45 H 4.090997 8.427724 10.126023 5.633784 7.124797 46 H 2.470220 5.641852 7.812092 5.650901 4.739356 47 H 5.836341 9.796696 11.662155 3.491277 8.897581 48 H 4.855121 7.553163 9.741107 3.492709 7.149262 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843069 4.491973 17 C 3.564827 3.640090 1.394835 3.625709 4.911127 18 C 3.672513 4.406975 5.888883 4.292911 2.217589 19 C 4.448665 4.387792 2.448884 4.865578 5.831363 20 C 4.742551 4.799641 2.438428 4.687727 6.166938 21 C 4.829149 2.528576 3.455767 6.032739 5.411969 22 C 3.915522 4.547897 6.180639 4.770635 2.436396 23 C 5.075025 5.074523 2.792690 5.195452 6.528465 24 C 4.940211 5.517382 7.019203 5.351652 3.585573 25 C 5.612378 3.474717 4.082215 6.531043 6.171330 26 C 6.159808 6.697133 8.324847 6.588085 4.722602 27 C 5.223604 5.702548 7.005820 5.439285 4.124995 28 C 7.353196 7.809796 9.421986 7.673053 5.972285 29 C 6.584909 6.972305 8.273945 6.707037 5.509740 30 C 7.536858 7.930528 9.400828 7.725768 6.302171 31 C 8.917548 9.253847 10.702395 9.039717 7.719360 32 H 1.093467 2.822023 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182336 2.623364 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778766 3.754285 39 H 3.750658 3.881727 2.129997 3.627303 4.936291 40 H 5.162448 5.067568 3.424270 5.647783 6.474507 41 H 5.623023 5.708149 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751612 6.271702 5.565991 43 H 4.950511 5.418656 7.180139 5.814029 3.496090 44 H 6.467816 4.457815 4.880294 7.254507 7.021403 45 H 6.338991 6.915976 8.606232 6.862065 4.846494 46 H 4.579269 5.054908 6.143994 4.723215 3.723813 47 H 8.289086 8.736023 10.413647 8.629520 6.866355 48 H 7.051656 7.371518 8.509397 7.060945 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795514 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507464 4.150146 6.834382 4.228054 4.783231 22 C 6.653984 7.279241 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898637 7.768210 1.475717 9.252282 9.141091 25 C 4.679804 4.176689 7.309274 5.291816 4.839181 26 C 9.122452 9.132795 2.510165 10.487821 10.500073 27 C 8.070593 7.526662 2.483629 9.377316 8.904962 28 C 10.311128 10.121042 3.780564 11.669262 11.501260 29 C 9.389005 8.691901 3.763270 10.677553 10.058611 30 C 10.432052 9.925721 4.269778 11.757022 11.303146 31 C 11.779591 11.144982 5.705076 13.089572 12.511977 32 H 2.752653 3.847540 4.310249 3.981531 4.817574 33 H 4.137885 4.472831 3.614619 5.461304 5.724952 34 H 2.924117 4.162139 4.691575 4.203937 5.160132 35 H 4.569067 3.833385 4.108215 5.591177 4.990704 36 H 3.382812 3.002419 5.356049 4.169233 3.852654 37 H 4.562523 4.628517 4.322235 5.530359 5.582848 38 H 3.997693 2.875658 4.910852 5.046245 4.189729 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408181 4.635770 7.084810 4.055942 5.149440 43 H 7.571038 8.316337 2.212137 8.915891 9.573271 44 H 5.564339 4.715869 8.036233 6.059587 5.269551 45 H 9.261015 9.534278 2.740454 10.626897 10.874322 46 H 7.292862 6.555301 2.672250 8.557477 7.925296 47 H 11.250944 11.156319 4.655166 12.616709 12.534244 48 H 9.713971 8.762355 4.630497 10.948715 10.096814 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.793997 8.842633 0.000000 24 C 7.836967 2.538235 9.782031 0.000000 25 C 2.090758 7.714241 5.337646 8.011847 0.000000 26 C 8.962233 3.032468 11.089395 1.400410 9.214468 27 C 7.904887 3.763396 9.719290 1.400180 7.717843 28 C 9.991627 4.412565 12.187479 2.421603 10.032187 29 C 9.051698 4.946522 10.949376 2.421763 8.671816 30 C 10.032984 5.208665 12.125544 2.794252 9.787155 31 C 11.264423 6.620029 13.397127 4.229573 10.866963 32 H 4.832397 4.221651 4.844495 5.693783 5.970314 33 H 3.239831 3.839518 6.111255 4.610154 3.884120 34 H 2.644985 4.512839 5.148843 5.949123 4.135965 35 H 6.342227 4.879200 5.738590 4.915887 6.512686 36 H 6.020576 5.792049 4.340012 6.411930 6.495224 37 H 6.910546 4.657979 5.956819 5.393526 7.551830 38 H 3.706196 5.655058 5.089516 5.584828 3.186870 39 H 4.601337 7.259727 3.369525 7.387660 4.190735 40 H 4.716433 8.514389 2.161245 9.971988 6.020270 41 H 5.589507 9.419017 2.144021 9.810781 5.315654 42 H 1.080335 6.930129 4.875684 8.206733 3.150129 43 H 7.622417 1.079864 9.812705 2.942943 8.518547 44 H 3.134926 8.552252 5.900716 8.603001 1.080376 45 H 9.178658 2.745575 11.343460 2.162023 9.655671 46 H 7.215381 4.024588 8.804397 2.146265 6.909466 47 H 10.891902 5.076195 13.183345 3.404404 10.994699 48 H 9.318933 5.884797 11.090373 3.404816 8.700918 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526060 8.390385 33 H 5.750909 4.818824 6.824279 6.056745 6.956207 34 H 7.015421 6.353451 8.221979 7.663068 8.508077 35 H 6.210141 4.757914 7.160884 5.938349 7.045183 36 H 7.669187 6.419475 8.737461 7.657838 8.733865 37 H 6.493488 5.652900 7.607469 6.899543 7.785943 38 H 6.944184 5.172130 7.784658 6.247541 7.483255 39 H 8.780657 6.968228 9.661188 8.040840 9.333636 40 H 11.149562 10.204552 12.379722 11.532024 12.556123 41 H 11.192498 9.447383 12.121001 10.522474 11.817605 42 H 9.263717 8.440858 10.375467 9.645440 10.549658 43 H 2.930442 4.299416 4.259048 5.300300 5.283872 44 H 9.809240 8.158555 10.519618 8.993306 10.147733 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270242 3.313880 0.000000 34 H 9.872184 2.594747 1.778499 0.000000 35 H 8.294516 3.058488 4.278977 4.728826 0.000000 36 H 10.021371 2.493457 4.742653 4.532189 1.775994 37 H 9.104868 2.475120 4.897101 4.856678 1.774472 38 H 8.649798 4.034890 2.569636 3.478565 3.478438 39 H 10.483972 4.302106 4.508538 4.618769 3.515522 40 H 13.915362 4.512835 6.141362 4.679015 6.467916 41 H 12.962927 5.792891 6.572438 6.160341 5.545471 42 H 11.829438 4.755465 3.633466 2.541231 6.740817 43 H 6.623979 5.157245 4.670316 5.287184 5.937309 44 H 11.132249 6.907459 4.774196 5.187606 7.119975 45 H 4.583851 6.829564 6.007276 7.069177 6.643114 46 H 4.598123 5.586617 4.273207 5.818313 3.954954 47 H 2.675286 8.948473 7.739556 9.080451 8.161411 48 H 2.675750 8.057726 6.507030 8.166143 6.183168 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143457 4.684453 2.397744 0.000000 40 H 4.979144 6.186085 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737420 2.494678 4.297680 42 H 6.246845 7.042602 4.523127 5.258042 4.312494 43 H 6.830870 5.624817 6.643503 8.317693 9.353751 44 H 7.182728 8.308134 3.710952 4.566087 6.818806 45 H 7.950130 6.656927 7.497087 9.292697 11.200920 46 H 5.626304 5.096652 4.213185 5.940957 9.436978 47 H 9.706072 8.494133 8.831165 10.722211 13.289960 48 H 7.927334 7.346541 6.302343 8.005925 11.860439 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462228 7.600857 0.000000 44 H 5.546831 4.165933 9.359527 0.000000 45 H 11.636227 9.358134 2.296360 10.332106 0.000000 46 H 8.423870 7.820538 4.765319 7.320301 4.294493 47 H 13.174211 11.229179 4.716385 11.492269 2.455402 48 H 10.457920 10.006367 6.316239 8.899161 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833538 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688231852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266951200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000503 -0.000003210 -0.000002072 2 9 0.000000314 -0.000002038 -0.000000389 3 9 -0.000000278 0.000001797 0.000000314 4 8 -0.000000204 0.000001479 0.000000550 5 7 0.000000229 -0.000000839 0.000002844 6 7 0.000000056 -0.000000247 -0.000001470 7 7 -0.000000173 0.000000412 0.000003881 8 7 0.000000105 -0.000000553 0.000005096 9 7 -0.000000304 0.000001891 -0.000000361 10 6 -0.000000063 0.000000192 0.000000138 11 6 0.000000017 -0.000000320 -0.000001594 12 6 0.000000169 -0.000001128 0.000001370 13 6 -0.000000132 0.000000560 0.000000169 14 6 -0.000000210 0.000001044 -0.000002789 15 6 0.000000121 -0.000001155 -0.000001683 16 6 0.000000120 -0.000000524 -0.000000149 17 6 -0.000000311 0.000002090 0.000000498 18 6 0.000000221 -0.000001391 -0.000001541 19 6 0.000000051 -0.000000139 -0.000000003 20 6 -0.000000366 0.000002557 0.000000511 21 6 0.000000465 -0.000001659 0.000003728 22 6 0.000000433 -0.000002972 -0.000001961 23 6 -0.000000265 0.000001390 0.000000253 24 6 0.000000038 -0.000000705 -0.000001376 25 6 0.000000110 0.000000541 0.000004905 26 6 0.000000240 -0.000001660 -0.000001769 27 6 -0.000000145 0.000000869 -0.000000650 28 6 0.000000168 -0.000000976 -0.000001522 29 6 -0.000000289 0.000001566 -0.000000401 30 6 -0.000000106 0.000000620 -0.000000797 31 6 -0.000000211 0.000001205 -0.000000550 32 1 0.000000180 -0.000001252 -0.000002001 33 1 0.000000225 -0.000001367 0.000001468 34 1 0.000000400 -0.000002335 0.000000936 35 1 -0.000000345 0.000001968 -0.000002480 36 1 -0.000000288 0.000001581 -0.000002784 37 1 -0.000000164 0.000000630 -0.000004026 38 1 -0.000000244 0.000001614 0.000001707 39 1 -0.000000486 0.000003009 0.000000665 40 1 0.000000154 -0.000001067 -0.000000247 41 1 -0.000000601 0.000003767 0.000000751 42 1 0.000000459 -0.000002600 0.000003359 43 1 0.000000596 -0.000003945 -0.000002059 44 1 -0.000000156 0.000001474 0.000005921 45 1 0.000000420 -0.000002816 -0.000002316 46 1 -0.000000247 0.000001550 -0.000000347 47 1 0.000000230 -0.000001654 -0.000001842 48 1 -0.000000436 0.000002746 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000109 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 110 170 DE= 4.46D-11 DEPred=-2.98D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00315 0.00361 0.00467 0.00619 Eigenvalues --- 0.00789 0.01080 0.01254 0.01492 0.01626 Eigenvalues --- 0.01856 0.01967 0.02001 0.02099 0.02128 Eigenvalues --- 0.02152 0.02174 0.02195 0.02205 0.02212 Eigenvalues --- 0.02215 0.02229 0.02252 0.02257 0.02279 Eigenvalues --- 0.02285 0.02294 0.02313 0.02390 0.02502 Eigenvalues --- 0.02555 0.02778 0.03609 0.04177 0.04282 Eigenvalues --- 0.05001 0.05218 0.05446 0.05614 0.05627 Eigenvalues --- 0.05711 0.05978 0.06588 0.07004 0.07137 Eigenvalues --- 0.07823 0.08626 0.08898 0.09344 0.12512 Eigenvalues --- 0.14592 0.15148 0.15372 0.15882 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16012 0.16018 Eigenvalues --- 0.16036 0.16157 0.16176 0.16451 0.17153 Eigenvalues --- 0.18020 0.19504 0.22014 0.22073 0.22223 Eigenvalues --- 0.22889 0.23083 0.23292 0.24073 0.24256 Eigenvalues --- 0.24571 0.24890 0.24952 0.25164 0.25248 Eigenvalues --- 0.25806 0.25975 0.26769 0.27415 0.27845 Eigenvalues --- 0.29011 0.29666 0.30124 0.31326 0.32317 Eigenvalues --- 0.32863 0.33661 0.33870 0.34520 0.34539 Eigenvalues --- 0.34610 0.34711 0.34714 0.35198 0.35371 Eigenvalues --- 0.35494 0.35516 0.35542 0.35655 0.35684 Eigenvalues --- 0.35761 0.35821 0.36074 0.36305 0.36473 Eigenvalues --- 0.36553 0.40833 0.42053 0.42683 0.43079 Eigenvalues --- 0.43573 0.44236 0.44617 0.46083 0.46730 Eigenvalues --- 0.46804 0.47530 0.47650 0.47840 0.48123 Eigenvalues --- 0.48596 0.49423 0.49790 0.50823 0.52320 Eigenvalues --- 0.52623 0.53648 0.55137 0.56460 0.61334 Eigenvalues --- 0.65125 0.65960 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.82823262D-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= 2.32890672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29839 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 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-0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.156227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761011 -1.705632 2.595681 2 9 0 -3.549863 -0.990087 1.769188 3 9 0 -6.992520 -0.954720 -1.395858 4 8 0 -0.814888 0.233540 -1.268227 5 7 0 -2.115161 2.018401 0.699857 6 7 0 1.554664 -1.054386 0.250371 7 7 0 -1.846291 2.725094 -0.422596 8 7 0 -3.654719 3.571720 0.625183 9 7 0 8.629413 0.996783 -1.668646 10 6 0 -1.513357 -0.223610 -0.136428 11 6 0 -0.879295 -1.582912 0.286759 12 6 0 -1.363320 0.816507 1.001530 13 6 0 -2.998599 -0.432841 -0.467597 14 6 0 -0.818285 -2.562465 -0.889750 15 6 0 0.488369 -1.411286 0.896984 16 6 0 -3.943184 -0.800804 0.488963 17 6 0 -3.470804 -0.251747 -1.767517 18 6 0 2.657441 -0.986012 1.075779 19 6 0 -5.286577 -0.982269 0.210869 20 6 0 -4.810226 -0.423500 -2.099727 21 6 0 -3.199213 2.529253 1.301026 22 6 0 2.415497 -1.303275 2.383772 23 6 0 -5.696067 -0.785825 -1.098615 24 6 0 3.952172 -0.574311 0.499659 25 6 0 -2.796504 3.644120 -0.421230 26 6 0 5.150535 -0.725551 1.208319 27 6 0 3.987646 -0.017186 -0.784419 28 6 0 6.355392 -0.321154 0.656516 29 6 0 5.187238 0.388702 -1.347541 30 6 0 6.376785 0.239258 -0.626039 31 6 0 7.622580 0.657964 -1.202951 32 1 0 -1.531831 -1.999901 1.058762 33 1 0 -0.308611 1.079653 1.102009 34 1 0 -1.729291 0.428593 1.951037 35 1 0 -0.158146 -2.178211 -1.668058 36 1 0 -1.813850 -2.714042 -1.313537 37 1 0 -0.436574 -3.528337 -0.550745 38 1 0 -1.009685 1.181016 -1.368062 39 1 0 -2.757250 0.024983 -2.533761 40 1 0 -5.983822 -1.264596 0.989197 41 1 0 -5.164383 -0.280505 -3.113258 42 1 0 -3.607891 2.119721 2.213380 43 1 0 3.100215 -1.310191 3.218769 44 1 0 -2.865005 4.390449 -1.199378 45 1 0 5.151566 -1.173713 2.195688 46 1 0 3.060905 0.095314 -1.334379 47 1 0 7.278847 -0.442969 1.210957 48 1 0 5.206535 0.821783 -2.341162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447328 0.000000 3 F 8.752914 4.676607 0.000000 4 O 4.601481 4.266525 6.292169 0.000000 5 N 5.072961 3.500405 6.084415 2.958005 0.000000 6 N 2.560173 5.326080 8.704847 3.095104 4.807460 7 N 5.961489 4.637742 6.400934 2.826080 1.353370 8 N 7.157652 4.704236 5.976135 4.774211 2.188291 9 N 9.348758 12.810196 15.745716 9.483549 11.049859 10 C 3.851437 2.892441 5.669384 1.406347 2.467418 11 C 2.834923 3.111426 6.371605 2.391992 3.829813 12 C 3.662688 2.938376 6.369663 2.406746 1.449420 13 C 5.013815 2.370152 4.133453 2.419435 2.855171 14 C 3.921297 4.123571 6.400169 2.821507 5.019270 15 C 1.745435 4.152765 7.837683 3.015306 4.310450 16 C 5.233204 1.352592 3.588133 3.734142 3.366609 17 C 6.249763 3.613818 3.610372 2.745666 3.616528 18 C 2.534640 6.245915 9.961512 4.363340 5.652039 19 C 6.540941 2.333366 2.343624 4.864351 4.393291 20 C 7.397933 4.108290 2.353728 4.133500 4.589545 21 C 5.940855 3.567616 5.813813 4.190031 1.340725 22 C 1.715844 6.005107 10.144845 5.112170 5.864807 23 C 7.495847 3.587786 1.340772 4.989367 4.890917 24 C 3.982047 7.620045 11.114134 5.148097 6.601118 25 C 7.097712 5.180865 6.301253 4.034385 2.089026 26 C 4.706725 8.722470 12.421274 6.529886 7.783197 27 C 4.968612 8.017574 11.037069 4.833350 6.602344 28 C 6.080645 9.989974 13.519631 7.444813 8.787814 29 C 6.287028 9.378272 12.253719 6.004655 7.757112 30 C 6.760104 10.285268 13.444573 7.220291 8.777044 31 C 8.191295 11.677892 14.705071 8.448388 10.014743 32 H 2.775939 2.365773 6.077556 3.304109 4.076252 33 H 3.336609 3.903161 7.419748 2.567147 2.075234 34 H 3.342467 2.315212 6.388806 3.352289 2.059572 35 H 4.387214 4.972931 6.948360 2.531347 5.200815 36 H 4.788401 3.935601 5.469974 3.112590 5.151753 37 H 3.828376 4.638682 7.093529 3.848327 5.928572 38 H 5.213383 4.583506 6.352674 0.972432 2.489896 39 H 6.456343 4.491544 4.493568 2.327626 3.852568 40 H 6.947523 2.570584 2.608061 5.835945 5.082157 41 H 8.350645 5.191191 2.597329 4.752524 5.396533 42 H 5.819517 3.141907 5.825332 4.845630 2.128205 43 H 2.452853 6.813757 11.103353 6.151770 6.680164 44 H 8.044418 6.183169 6.756169 4.635473 3.129852 45 H 4.440710 8.713810 12.665938 7.041139 8.076659 46 H 4.896764 7.383256 10.108299 3.878821 5.884560 47 H 6.781885 10.856884 14.516519 8.491912 9.724555 48 H 7.107949 9.841359 12.363920 6.144490 8.017913 6 7 8 9 10 6 N 0.000000 7 N 5.128728 0.000000 8 N 6.977035 2.255001 0.000000 9 N 7.611964 10.690186 12.758991 0.000000 10 C 3.201961 2.981207 4.423801 10.330191 0.000000 11 C 2.490947 4.471821 5.864107 10.044599 1.558469 12 C 3.546704 2.429836 3.603241 10.344905 1.548969 13 C 4.651236 3.361904 4.202520 11.776969 1.536031 14 C 3.033985 5.406784 6.925938 10.125904 2.553598 15 C 1.297101 4.929662 6.486093 8.868927 2.546650 16 C 5.508861 4.202364 4.384147 12.882422 2.574553 17 C 5.474617 3.648210 4.514171 12.164862 2.548105 18 C 1.379163 6.025034 7.798674 6.864969 4.409792 19 C 6.841735 5.097194 4.855248 14.181114 3.864371 20 C 6.814162 4.638030 4.972134 13.521351 3.842374 21 C 6.045303 2.199915 1.323249 12.291616 3.533644 22 C 2.313953 6.501253 7.981587 7.766924 4.790927 23 C 7.380040 5.253983 5.111437 14.447215 4.328620 24 C 2.457776 6.734894 8.664301 5.389478 5.513584 25 C 6.438918 1.321936 1.355270 11.794745 4.084962 26 C 3.735785 7.970095 9.815248 4.831765 6.816726 27 C 2.840067 6.456457 8.559964 4.832804 5.542882 28 C 4.873354 8.815425 10.740474 3.509203 7.909203 29 C 4.222727 7.468921 9.602263 3.510191 6.836644 30 C 5.068971 8.593006 10.644339 2.595227 7.918858 31 C 6.470232 9.723245 11.790230 1.159907 9.240130 32 H 3.327753 4.961742 5.978094 10.939367 2.141035 33 H 2.958243 2.719624 4.199310 9.357974 2.164171 34 H 3.984451 3.304806 3.917194 10.987616 2.197614 35 H 2.806611 5.333236 7.109620 9.343542 2.828949 36 H 4.067819 5.511718 6.830684 11.088646 2.770944 37 H 3.275248 6.411640 7.883532 10.194044 3.500335 38 H 3.767258 1.994491 4.084692 9.645543 1.934834 39 H 5.244905 3.546472 4.833604 11.460756 2.712245 40 H 7.577521 5.918611 5.380259 15.024134 4.726070 41 H 7.553706 5.223316 5.576260 13.927928 4.711129 42 H 6.370269 3.227705 2.152409 12.887309 3.924267 43 H 3.356420 7.349217 8.728624 7.731817 5.807156 44 H 7.161108 2.101088 2.150113 11.994116 4.924058 45 H 4.090990 8.427699 10.126019 5.633787 7.124792 46 H 2.470224 5.641601 7.811843 5.650899 4.739270 47 H 5.836338 9.796595 11.662064 3.491279 8.897552 48 H 4.855123 7.552870 9.740800 3.492706 7.149172 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507426 2.898749 3.870191 2.494991 0.000000 16 C 3.168595 3.087737 1.393788 3.843083 4.491973 17 C 3.564824 3.640093 1.394835 3.625707 4.911125 18 C 3.672512 4.406938 5.888870 4.292923 2.217589 19 C 4.448670 4.387788 2.448884 4.865595 5.831364 20 C 4.742549 4.799643 2.438428 4.687729 6.166937 21 C 4.829147 2.528577 3.455760 6.032736 5.411964 22 C 3.915522 4.547914 6.180647 4.770624 2.436396 23 C 5.075027 5.074522 2.792690 5.195462 6.528466 24 C 4.940210 5.517309 7.019174 5.351680 3.585572 25 C 5.612379 3.474717 4.082231 6.531046 6.171321 26 C 6.159805 6.697090 8.324828 6.588093 4.722601 27 C 5.223604 5.702412 7.005767 5.439349 4.124994 28 C 7.353193 7.809726 9.421956 7.673074 5.972284 29 C 6.584908 6.972156 8.273884 6.707106 5.509739 30 C 7.536856 7.930412 9.400779 7.725816 6.302170 31 C 8.917546 9.253716 10.702338 9.039771 7.719358 32 H 1.093468 2.822025 2.633791 2.149959 2.110414 33 H 2.842458 1.091674 3.462273 4.182331 2.623355 34 H 2.745627 1.089025 2.864089 4.224504 3.068256 35 H 2.166967 4.188971 3.543387 1.090504 2.754196 36 H 2.171127 4.245856 2.706127 1.092575 3.447287 37 H 2.163815 4.705963 4.019077 1.092491 2.726416 38 H 3.224086 2.423405 2.714986 3.778765 3.754281 39 H 3.750650 3.881731 2.129997 3.627292 4.936287 40 H 5.162455 5.067562 3.424270 5.647803 6.474510 41 H 5.623020 5.708152 3.422477 5.388868 7.022415 42 H 4.986642 2.864445 3.751593 6.271697 5.565991 43 H 4.950511 5.418684 7.180151 5.814015 3.496090 44 H 6.467819 4.457815 4.880315 7.254512 7.021394 45 H 6.338985 6.915976 8.606228 6.862047 4.846491 46 H 4.579269 5.054736 6.143928 4.723304 3.723811 47 H 8.289083 8.735971 10.413623 8.629530 6.866354 48 H 7.051656 7.371337 8.509322 7.061034 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629246 6.795504 0.000000 19 C 1.383825 2.782930 7.990964 0.000000 20 C 2.755983 1.390652 8.134268 2.424456 0.000000 21 C 3.507452 4.150141 6.834341 4.228039 4.783224 22 C 6.653991 7.279248 1.367493 8.009151 8.549084 23 C 2.365001 2.384211 8.634186 1.386008 1.384998 24 C 7.898611 7.768186 1.475716 9.252260 9.141071 25 C 4.679816 4.176715 7.309218 5.291832 4.839211 26 C 9.122437 9.132775 2.510165 10.487809 10.500056 27 C 8.070540 7.526619 2.483628 9.377270 8.904925 28 C 10.311101 10.121012 3.780564 11.669238 11.501234 29 C 9.388944 8.691850 3.763269 10.677500 10.058565 30 C 10.432005 9.925678 4.269777 11.756979 11.303107 31 C 11.779536 11.144931 5.705074 13.089522 12.511932 32 H 2.752658 3.847533 4.310250 3.981535 4.817569 33 H 4.137881 4.472837 3.614571 5.461300 5.724956 34 H 2.924106 4.162136 4.691546 4.203927 5.160128 35 H 4.569081 3.833388 4.108225 5.591194 4.990712 36 H 3.382831 3.002415 5.356058 4.169255 3.852655 37 H 4.562536 4.628513 4.322260 5.530375 5.582848 38 H 3.997696 2.875671 4.910823 5.046249 4.189740 39 H 3.350407 1.082991 6.585573 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163344 8.900938 3.399592 1.083106 42 H 3.408152 4.635751 7.084779 4.055906 5.149415 43 H 7.571049 8.316348 2.212136 8.915900 9.573281 44 H 5.564357 4.715904 8.036173 6.059612 5.269593 45 H 9.261017 9.534269 2.740454 10.626899 10.874314 46 H 7.292795 6.555249 2.672249 8.557420 7.925253 47 H 11.250924 11.156294 4.655165 12.616692 12.534221 48 H 9.713895 8.762292 4.630496 10.948647 10.096758 21 22 23 24 25 21 C 0.000000 22 C 6.883718 0.000000 23 C 4.793985 8.842638 0.000000 24 C 7.836875 2.538235 9.782011 0.000000 25 C 2.090758 7.714253 5.337671 8.011730 0.000000 26 C 8.962179 3.032473 11.089381 1.400409 9.214385 27 C 7.904706 3.763391 9.719251 1.400180 7.717627 28 C 9.991531 4.412567 12.187456 2.421603 10.032055 29 C 9.051488 4.946517 10.949329 2.421762 8.671559 30 C 10.032816 5.208664 12.125506 2.794252 9.786944 31 C 11.264228 6.620026 13.397081 4.229572 10.866716 32 H 4.832400 4.221651 4.844494 5.693785 5.970322 33 H 3.239835 3.839534 6.111255 4.610064 3.884116 34 H 2.644988 4.512858 5.148835 5.949062 4.135965 35 H 6.342221 4.879188 5.738604 4.915913 6.512684 36 H 6.020574 5.792040 4.340026 6.411952 6.495233 37 H 6.910545 4.657961 5.956828 5.393580 7.551833 38 H 3.706185 5.655071 5.089523 5.584763 3.186863 39 H 4.601335 7.259732 3.369525 7.387634 4.190761 40 H 4.716415 8.514394 2.161246 9.971967 6.020282 41 H 5.589502 9.419022 2.144021 9.810763 5.315689 42 H 1.080335 6.930161 4.875652 8.206655 3.150129 43 H 7.622458 1.079864 9.812713 2.942942 8.518573 44 H 3.134926 8.552260 5.900752 8.602875 1.080376 45 H 9.178665 2.745585 11.343457 2.162022 9.655650 46 H 7.215158 4.024581 8.804348 2.146265 6.909204 47 H 10.891831 5.076199 13.183326 3.404404 10.994591 48 H 9.318669 5.884791 11.090314 3.404816 8.700595 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147609 8.073926 7.526061 8.390387 33 H 5.750856 4.818661 6.824197 6.056572 6.956072 34 H 7.015390 6.353331 8.221922 7.662936 8.507975 35 H 6.210141 4.757987 7.160899 5.938425 7.045231 36 H 7.669193 6.419529 8.737479 7.657898 8.733907 37 H 6.493513 5.653009 7.607517 6.899662 7.786033 38 H 6.944138 5.172006 7.784587 6.247402 7.483144 39 H 8.780634 6.968185 9.661156 8.040790 9.333591 40 H 11.149552 10.204505 12.379700 11.531970 12.556082 41 H 11.192481 9.447352 12.120977 10.522435 11.817571 42 H 9.263679 8.440696 10.375389 9.645252 10.549512 43 H 2.930449 4.299408 4.259051 5.300292 5.283868 44 H 9.809146 8.158325 10.519471 8.993027 10.147502 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147791 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270094 3.313878 0.000000 34 H 9.872069 2.594750 1.778499 0.000000 35 H 8.294571 3.058488 4.278970 4.728824 0.000000 36 H 10.021420 2.493458 4.742650 4.532190 1.775994 37 H 9.104969 2.475119 4.897095 4.856679 1.774472 38 H 8.649673 4.034890 2.569636 3.478562 3.478436 39 H 10.483921 4.302096 4.508546 4.618768 3.515516 40 H 13.915313 4.512842 6.141356 4.679002 6.467937 41 H 12.962886 5.792884 6.572445 6.160338 5.545476 42 H 11.829266 4.755465 3.633474 2.541235 6.740810 43 H 6.623973 5.157245 4.670345 5.287215 5.937293 44 H 11.131976 6.907468 4.774191 5.187606 7.119975 45 H 4.583852 6.829566 6.007272 7.069189 6.643085 46 H 4.598122 5.586615 4.273002 5.818163 3.955066 47 H 2.675286 8.948477 7.739494 9.080413 8.161413 48 H 2.675749 8.057727 6.506824 8.165982 6.183271 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143439 4.684440 2.397759 0.000000 40 H 4.979171 6.186106 6.023266 4.948233 0.000000 41 H 4.515215 6.282282 4.737433 2.494680 4.297680 42 H 6.246838 7.042599 4.523115 5.258028 4.312455 43 H 6.830859 5.624792 6.643524 8.317704 9.353759 44 H 7.182739 8.308139 3.710947 4.566123 6.818828 45 H 7.950112 6.656910 7.497071 9.292682 11.200926 46 H 5.626380 5.096792 4.213025 5.940908 9.436920 47 H 9.706080 8.494164 8.831106 10.722180 13.289946 48 H 7.927413 7.346688 6.302171 8.005864 11.860370 41 42 43 44 45 41 H 0.000000 42 H 6.046224 0.000000 43 H 10.462237 7.600907 0.000000 44 H 5.546881 4.165933 9.359549 0.000000 45 H 11.636216 9.358157 2.296380 10.332075 0.000000 46 H 8.423836 7.820336 4.765307 7.320028 4.294493 47 H 13.174187 11.229128 4.716392 11.492144 2.455404 48 H 10.457873 10.006128 6.316228 8.898809 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833506 0.0627595 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2714061926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2292780936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000002 0.000005 0.000001 Rot= 1.000000 -0.000002 0.000000 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3029 1922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003127 -0.000001991 2 9 0.000000408 -0.000002129 -0.000000338 3 9 -0.000000112 0.000001764 0.000000371 4 8 -0.000000296 0.000001538 0.000000750 5 7 0.000000408 -0.000000623 0.000002931 6 7 -0.000000023 -0.000000459 -0.000001535 7 7 -0.000000166 0.000000451 0.000003837 8 7 0.000000178 -0.000000642 0.000005346 9 7 -0.000000300 0.000001665 -0.000000264 10 6 -0.000000018 0.000000132 -0.000000027 11 6 -0.000000046 -0.000000308 -0.000001793 12 6 0.000000166 -0.000001227 0.000001527 13 6 0.000000036 0.000000627 0.000000254 14 6 -0.000000174 0.000001118 -0.000002748 15 6 0.000000242 -0.000001133 -0.000001718 16 6 -0.000000110 -0.000000560 -0.000000270 17 6 -0.000000256 0.000002112 0.000000561 18 6 0.000000192 -0.000001373 -0.000001668 19 6 0.000000218 -0.000000237 0.000000036 20 6 -0.000000445 0.000002608 0.000000539 21 6 0.000000127 -0.000001588 0.000003720 22 6 0.000000335 -0.000002883 -0.000001864 23 6 -0.000000462 0.000001378 0.000000128 24 6 0.000000152 -0.000000659 -0.000001301 25 6 0.000000091 0.000000436 0.000004674 26 6 0.000000119 -0.000001603 -0.000001738 27 6 -0.000000153 0.000000779 -0.000000524 28 6 0.000000151 -0.000001007 -0.000001368 29 6 -0.000000341 0.000001540 -0.000000591 30 6 -0.000000270 0.000000509 -0.000000722 31 6 0.000000064 0.000001481 -0.000000804 32 1 0.000000081 -0.000001249 -0.000001977 33 1 0.000000196 -0.000001357 0.000001388 34 1 0.000000483 -0.000002301 0.000000961 35 1 -0.000000368 0.000001966 -0.000002456 36 1 -0.000000295 0.000001564 -0.000002804 37 1 -0.000000148 0.000000635 -0.000004022 38 1 -0.000000268 0.000001566 0.000001666 39 1 -0.000000531 0.000003116 0.000000615 40 1 0.000000150 -0.000001129 -0.000000315 41 1 -0.000000571 0.000003823 0.000000760 42 1 0.000000568 -0.000002655 0.000003309 43 1 0.000000555 -0.000003927 -0.000002017 44 1 -0.000000153 0.000001510 0.000005881 45 1 0.000000411 -0.000002657 -0.000002299 46 1 -0.000000273 0.000001488 -0.000000378 47 1 0.000000258 -0.000001571 -0.000001812 48 1 -0.000000379 0.000002599 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000100 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 79 110 171 DE= 4.00D-11 DEPred=-1.16D-10 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00314 0.00433 0.00474 0.00529 Eigenvalues --- 0.00701 0.01084 0.01251 0.01520 0.01611 Eigenvalues --- 0.01857 0.01968 0.02000 0.02099 0.02125 Eigenvalues --- 0.02151 0.02175 0.02196 0.02204 0.02213 Eigenvalues --- 0.02215 0.02229 0.02251 0.02258 0.02279 Eigenvalues --- 0.02283 0.02287 0.02313 0.02410 0.02504 Eigenvalues --- 0.02554 0.02772 0.03573 0.04164 0.04293 Eigenvalues --- 0.05005 0.05281 0.05453 0.05617 0.05661 Eigenvalues --- 0.05737 0.05994 0.06589 0.06972 0.07112 Eigenvalues --- 0.07868 0.08642 0.08956 0.09347 0.12567 Eigenvalues --- 0.14596 0.15321 0.15431 0.15876 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16035 0.16158 0.16180 0.16446 0.17146 Eigenvalues --- 0.18048 0.19777 0.22013 0.22087 0.22376 Eigenvalues --- 0.22882 0.23085 0.23287 0.24072 0.24267 Eigenvalues --- 0.24579 0.24885 0.24969 0.25182 0.25319 Eigenvalues --- 0.25793 0.25971 0.26788 0.27360 0.27809 Eigenvalues --- 0.29014 0.29621 0.30090 0.31388 0.32301 Eigenvalues --- 0.32984 0.33683 0.33864 0.34523 0.34540 Eigenvalues --- 0.34636 0.34708 0.34770 0.35201 0.35427 Eigenvalues --- 0.35496 0.35533 0.35593 0.35672 0.35683 Eigenvalues --- 0.35777 0.35828 0.36082 0.36325 0.36544 Eigenvalues --- 0.36561 0.40873 0.42136 0.42687 0.43116 Eigenvalues --- 0.43634 0.44229 0.44730 0.46090 0.46748 Eigenvalues --- 0.46920 0.47563 0.47648 0.47839 0.48170 Eigenvalues --- 0.48591 0.49424 0.49823 0.50844 0.52398 Eigenvalues --- 0.52625 0.53656 0.55121 0.56499 0.61344 Eigenvalues --- 0.65182 0.65966 1.29016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.23207450D-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: 0.60250 0.39750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29839 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 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D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90488 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20509 0.00000 0.00000 0.00000 0.00001 1.20510 D48 -3.06855 -0.00000 -0.00000 0.00000 -0.00000 -3.06856 D49 0.06725 -0.00000 -0.00000 0.00000 -0.00000 0.06725 D50 1.15203 -0.00000 -0.00000 0.00000 -0.00000 1.15203 D51 -1.99535 -0.00000 -0.00000 0.00000 -0.00000 -1.99535 D52 -0.96662 -0.00000 -0.00000 0.00000 -0.00000 -0.96662 D53 2.16919 -0.00000 -0.00000 0.00000 -0.00000 2.16919 D54 1.11849 0.00000 -0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 0.00000 -0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 -0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07165 -0.00000 -0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D59 1.02125 -0.00000 -0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 -0.00000 -0.00000 -0.00000 -3.12379 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-0.00163 D79 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D80 -3.13706 -0.00000 -0.00000 -0.00000 -0.00000 -3.13706 D81 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13045 0.00000 0.00001 -0.00000 0.00001 3.13046 D88 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92708 -0.00000 -0.00001 0.00000 -0.00001 -2.92709 D90 0.21618 -0.00000 -0.00002 0.00000 -0.00001 0.21617 D91 0.22938 -0.00000 -0.00002 0.00000 -0.00001 0.22936 D92 -2.91054 -0.00000 -0.00002 0.00000 -0.00002 -2.91056 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13043 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02450 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13254 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.692818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705577 2.595683 2 9 0 -3.549862 -0.990109 1.769178 3 9 0 -6.992513 -0.954751 -1.395875 4 8 0 -0.814893 0.233572 -1.268219 5 7 0 -2.115190 2.018404 0.699878 6 7 0 1.554672 -1.054376 0.250365 7 7 0 -1.846338 2.725104 -0.422576 8 7 0 -3.654763 3.571709 0.625226 9 7 0 8.629451 0.996691 -1.668660 10 6 0 -1.513361 -0.223593 -0.136427 11 6 0 -0.879288 -1.582894 0.286750 12 6 0 -1.363334 0.816516 1.001540 13 6 0 -2.998600 -0.432835 -0.467601 14 6 0 -0.818268 -2.562437 -0.889767 15 6 0 0.488373 -1.411262 0.896979 16 6 0 -3.943182 -0.800818 0.488954 17 6 0 -3.470805 -0.251734 -1.767520 18 6 0 2.657446 -0.985989 1.075778 19 6 0 -5.286573 -0.982296 0.210855 20 6 0 -4.810224 -0.423498 -2.099735 21 6 0 -3.199241 2.529243 1.301059 22 6 0 2.415493 -1.303226 2.383776 23 6 0 -5.696063 -0.785844 -1.098628 24 6 0 3.952182 -0.574308 0.499657 25 6 0 -2.796560 3.644120 -0.421197 26 6 0 5.150539 -0.725528 1.208332 27 6 0 3.987670 -0.017224 -0.784439 28 6 0 6.355403 -0.321154 0.656526 29 6 0 5.187268 0.388641 -1.347564 30 6 0 6.376809 0.239215 -0.626048 31 6 0 7.622611 0.657895 -1.202963 32 1 0 -1.531822 -1.999894 1.058748 33 1 0 -0.308628 1.079673 1.102018 34 1 0 -1.729299 0.428591 1.951045 35 1 0 -0.158131 -2.178171 -1.668071 36 1 0 -1.813831 -2.714019 -1.313556 37 1 0 -0.436548 -3.528308 -0.550769 38 1 0 -1.009705 1.181045 -1.368053 39 1 0 -2.757253 0.025012 -2.533760 40 1 0 -5.983817 -1.264639 0.989179 41 1 0 -5.164380 -0.280497 -3.113265 42 1 0 -3.607905 2.119703 2.213416 43 1 0 3.100206 -1.310130 3.218777 44 1 0 -2.865076 4.390451 -1.199341 45 1 0 5.151560 -1.173657 2.195716 46 1 0 3.060934 0.095262 -1.334410 47 1 0 7.278853 -0.442955 1.210979 48 1 0 5.206575 0.821689 -2.341199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601467 4.266524 6.292170 0.000000 5 N 5.072929 3.500404 6.084416 2.958007 0.000000 6 N 2.560173 5.326086 8.704850 3.095117 4.807486 7 N 5.961464 4.637734 6.400919 2.826079 1.353369 8 N 7.157616 4.704233 5.976141 4.774218 2.188291 9 N 9.348759 12.810221 15.745739 9.483582 11.049940 10 C 3.851421 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111423 6.371602 2.391991 3.829813 12 C 3.662658 2.938378 6.369666 2.406745 1.449421 13 C 5.013802 2.370152 4.133453 2.419435 2.855169 14 C 3.921311 4.123567 6.400164 2.821507 5.019270 15 C 1.745436 4.152763 7.837681 3.015305 4.310452 16 C 5.233190 1.352592 3.588132 3.734142 3.366609 17 C 6.249753 3.613817 3.610372 2.745668 3.616527 18 C 2.534640 6.245917 9.961514 4.363346 5.652055 19 C 6.540929 2.333366 2.343623 4.864352 4.393292 20 C 7.397924 4.108289 2.353728 4.133501 4.589545 21 C 5.940817 3.567619 5.813827 4.190037 1.340725 22 C 1.715843 6.005100 10.144840 5.112163 5.864795 23 C 7.495837 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620055 11.114141 5.148112 6.601155 25 C 7.097682 5.180857 6.301241 4.034388 2.089026 26 C 4.706723 8.722473 12.421279 6.529897 7.783220 27 C 4.968613 8.017596 11.037084 4.833379 6.602414 28 C 6.080644 9.989983 13.519639 7.444831 8.787852 29 C 6.287030 9.378297 12.253738 6.004687 7.757192 30 C 6.760104 10.285287 13.444588 7.220318 8.777108 31 C 8.191296 11.677914 14.705091 8.448418 10.014816 32 H 2.775941 2.365769 6.077553 3.304109 4.076251 33 H 3.336581 3.903165 7.419749 2.567142 2.075234 34 H 3.342431 2.315218 6.388813 3.352288 2.059572 35 H 4.387226 4.972927 6.948354 2.531347 5.200817 36 H 4.788412 3.935596 5.469968 3.112592 5.151753 37 H 3.828400 4.638677 7.093523 3.848327 5.928572 38 H 5.213368 4.583505 6.352668 0.972432 2.489900 39 H 6.456336 4.491545 4.493568 2.327628 3.852567 40 H 6.947512 2.570584 2.608060 5.835945 5.082159 41 H 8.350637 5.191191 2.597330 4.752525 5.396533 42 H 5.819474 3.141918 5.825360 4.845636 2.128205 43 H 2.452852 6.813747 11.103346 6.151760 6.680145 44 H 8.044391 6.183159 6.756149 4.635476 3.129852 45 H 4.440707 8.713803 12.665937 7.041144 8.076660 46 H 4.896767 7.383285 10.108318 3.878858 5.884646 47 H 6.781884 10.856888 14.516525 8.491927 9.724584 48 H 7.107951 9.841392 12.363945 6.144530 8.018012 6 7 8 9 10 6 N 0.000000 7 N 5.128761 0.000000 8 N 6.977062 2.255001 0.000000 9 N 7.611966 10.690289 12.759096 0.000000 10 C 3.201974 2.981203 4.423804 10.330221 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546726 2.429836 3.603241 10.344959 1.548969 13 C 4.651244 3.361891 4.202523 11.776996 1.536031 14 C 3.033974 5.406781 6.925940 10.125881 2.553598 15 C 1.297101 4.929667 6.486095 8.868928 2.546650 16 C 5.508868 4.202353 4.384148 12.882447 2.574553 17 C 5.474624 3.648195 4.514176 12.164889 2.548105 18 C 1.379164 6.025059 7.798692 6.864969 4.409798 19 C 6.841739 5.097182 4.855251 14.181138 3.864371 20 C 6.814167 4.638014 4.972140 13.521376 3.842374 21 C 6.045327 2.199915 1.323249 12.291700 3.533648 22 C 2.313953 6.501250 7.981573 7.766925 4.790921 23 C 7.380044 5.253968 5.111442 14.447239 4.328620 24 C 2.457776 6.734944 8.664343 5.389478 5.513599 25 C 6.438950 1.321936 1.355270 11.794861 4.084960 26 C 3.735786 7.970132 9.815275 4.831764 6.816736 27 C 2.840067 6.456543 8.560045 4.832805 5.542910 28 C 4.873355 8.815480 10.740521 3.509203 7.909218 29 C 4.222727 7.469020 9.602361 3.510193 6.836674 30 C 5.068972 8.593089 10.644418 2.595228 7.918883 31 C 6.470232 9.723340 11.790324 1.159907 9.240157 32 H 3.327752 4.961738 5.978092 10.939366 2.141034 33 H 2.958271 2.719629 4.199309 9.358034 2.164170 34 H 3.984466 3.304806 3.917193 10.987661 2.197616 35 H 2.806601 5.333235 7.109624 9.343519 2.828949 36 H 4.067810 5.511711 6.830687 11.088625 2.770945 37 H 3.275228 6.411637 7.883534 10.194000 3.500335 38 H 3.767282 1.994492 4.084699 9.645604 1.934833 39 H 5.244915 3.546458 4.833609 11.460784 2.712246 40 H 7.577524 5.918600 5.380262 15.024157 4.726070 41 H 7.553712 5.223299 5.576267 13.927952 4.711129 42 H 6.370286 3.227705 2.152409 12.887379 3.924272 43 H 3.356420 7.349208 8.728601 7.731818 5.807147 44 H 7.161142 2.101089 2.150113 11.994249 4.924056 45 H 4.090992 8.427714 10.126020 5.633785 7.124794 46 H 2.470223 5.641704 7.811942 5.650901 4.739304 47 H 5.836339 9.796642 11.662100 3.491277 8.897564 48 H 4.855123 7.552992 9.740924 3.492708 7.149208 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843079 4.491972 17 C 3.564824 3.640093 1.394835 3.625706 4.911125 18 C 3.672512 4.406950 5.888875 4.292918 2.217589 19 C 4.448667 4.387791 2.448884 4.865589 5.831362 20 C 4.742548 4.799644 2.438428 4.687727 6.166936 21 C 4.829148 2.528576 3.455767 6.032740 5.411964 22 C 3.915522 4.547903 6.180641 4.770629 2.436396 23 C 5.075025 5.074524 2.792690 5.195458 6.528464 24 C 4.940210 5.517336 7.019186 5.351668 3.585572 25 C 5.612379 3.474717 4.082223 6.531045 6.171325 26 C 6.159806 6.697105 8.324835 6.588089 4.722601 27 C 5.223604 5.702463 7.005789 5.439324 4.124995 28 C 7.353194 7.809752 9.421968 7.673065 5.972284 29 C 6.584909 6.972213 8.273910 6.707078 5.509740 30 C 7.536857 7.930456 9.400800 7.725797 6.302170 31 C 8.917548 9.253767 10.702362 9.039749 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623358 34 H 2.745627 1.089025 2.864093 4.224504 3.068254 35 H 2.166967 4.188972 3.543386 1.090504 2.754197 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778764 3.754286 39 H 3.750652 3.881731 2.129997 3.627294 4.936288 40 H 5.162452 5.067565 3.424270 5.647797 6.474507 41 H 5.623020 5.708153 3.422477 5.388866 7.022414 42 H 4.986644 2.864443 3.751607 6.271702 5.565987 43 H 4.950511 5.418668 7.180143 5.814022 3.496090 44 H 6.467818 4.457815 4.880304 7.254509 7.021399 45 H 6.338987 6.915974 8.606229 6.862053 4.846492 46 H 4.579270 5.054802 6.143955 4.723270 3.723812 47 H 8.289084 8.735990 10.413633 8.629525 6.866354 48 H 7.051657 7.371407 8.509354 7.060999 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795508 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507460 4.150151 6.834353 4.228050 4.783236 22 C 6.653985 7.279244 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898620 7.768197 1.475717 9.252268 9.141080 25 C 4.679807 4.176706 7.309242 5.291822 4.839200 26 C 9.122442 9.132784 2.510165 10.487812 10.500063 27 C 8.070562 7.526638 2.483628 9.377289 8.904942 28 C 10.311111 10.121026 3.780564 11.669247 11.501246 29 C 9.388969 8.691873 3.763269 10.677522 10.058587 30 C 10.432023 9.925698 4.269777 11.756996 11.303125 31 C 11.779558 11.144954 5.705075 13.089543 12.511954 32 H 2.752655 3.847533 4.310250 3.981531 4.817568 33 H 4.137884 4.472835 3.614587 5.461302 5.724955 34 H 2.924113 4.162140 4.691551 4.203935 5.160133 35 H 4.569077 3.833387 4.108221 5.591189 4.990709 36 H 3.382827 3.002415 5.356055 4.169248 3.852653 37 H 4.562533 4.628513 4.322249 5.530369 5.582846 38 H 3.997692 2.875663 4.910839 5.046245 4.189732 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408170 4.635769 7.084784 4.055931 5.149438 43 H 7.571041 8.316342 2.212137 8.915892 9.573275 44 H 5.564345 4.715890 8.036200 6.059597 5.269575 45 H 9.261014 9.534273 2.740454 10.626896 10.874317 46 H 7.292822 6.555272 2.672249 8.557443 7.925273 47 H 11.250931 11.156305 4.655166 12.616697 12.534232 48 H 9.713926 8.762321 4.630496 10.948676 10.096785 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836908 2.538235 9.782019 0.000000 25 C 2.090758 7.714247 5.337660 8.011780 0.000000 26 C 8.962197 3.032471 11.089386 1.400410 9.214422 27 C 7.904776 3.763392 9.719268 1.400180 7.717717 28 C 9.991566 4.412566 12.187466 2.421603 10.032113 29 C 9.051569 4.946519 10.949350 2.421763 8.671666 30 C 10.032881 5.208664 12.125523 2.794252 9.787034 31 C 11.264304 6.620027 13.397102 4.229573 10.866821 32 H 4.832399 4.221651 4.844491 5.693784 5.970318 33 H 3.239832 3.839525 6.111256 4.610097 3.884118 34 H 2.644986 4.512842 5.148842 5.949080 4.135965 35 H 6.342226 4.879194 5.738600 4.915903 6.512685 36 H 6.020579 5.792044 4.340021 6.411943 6.495229 37 H 6.910547 4.657969 5.956824 5.393558 7.551832 38 H 3.706192 5.655069 5.089517 5.584795 3.186868 39 H 4.601344 7.259730 3.369525 7.387647 4.190754 40 H 4.716426 8.514388 2.161245 9.971974 6.020273 41 H 5.589514 9.419018 2.144021 9.810771 5.315678 42 H 1.080335 6.930137 4.875678 8.206679 3.150129 43 H 7.622432 1.079864 9.812707 2.942942 8.518559 44 H 3.134926 8.552257 5.900734 8.602932 1.080376 45 H 9.178658 2.745581 11.343457 2.162023 9.655662 46 H 7.215244 4.024583 8.804370 2.146265 6.909311 47 H 10.891856 5.076198 13.183334 3.404404 10.994640 48 H 9.318773 5.884793 11.090341 3.404816 8.700729 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147609 8.073924 7.526061 8.390386 33 H 5.750875 4.818721 6.824228 6.056637 6.956123 34 H 7.015396 6.353373 8.221940 7.662983 8.508011 35 H 6.210141 4.757958 7.160893 5.938395 7.045212 36 H 7.669189 6.419508 8.737471 7.657874 8.733890 37 H 6.493501 5.652965 7.607496 6.899614 7.785996 38 H 6.944162 5.172061 7.784622 6.247463 7.483195 39 H 8.780646 6.968206 9.661172 8.040814 9.333613 40 H 11.149554 10.204524 12.379707 11.531992 12.556098 41 H 11.192489 9.447368 12.120989 10.522454 11.817588 42 H 9.263686 8.440755 10.375412 9.645321 10.549564 43 H 2.930446 4.299411 4.259050 5.300295 5.283869 44 H 9.809191 8.158423 10.519538 8.993147 10.147603 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270150 3.313881 0.000000 34 H 9.872110 2.594751 1.778499 0.000000 35 H 8.294549 3.058488 4.278970 4.728824 0.000000 36 H 10.021400 2.493458 4.742650 4.532192 1.775994 37 H 9.104927 2.475120 4.897097 4.856679 1.774472 38 H 8.649729 4.034890 2.569637 3.478565 3.478436 39 H 10.483946 4.302097 4.508543 4.618771 3.515517 40 H 13.915333 4.512837 6.141360 4.679011 6.467931 41 H 12.962907 5.792883 6.572442 6.160343 5.545473 42 H 11.829328 4.755466 3.633469 2.541232 6.740816 43 H 6.623975 5.157245 4.670330 5.287193 5.937301 44 H 11.132096 6.907463 4.774194 5.187606 7.119975 45 H 4.583851 6.829565 6.007273 7.069178 6.643096 46 H 4.598123 5.586617 4.273078 5.818217 3.955022 47 H 2.675286 8.948475 7.739517 9.080423 8.161411 48 H 2.675750 8.057727 6.506901 8.166041 6.183230 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143443 4.684443 2.397751 0.000000 40 H 4.979164 6.186099 6.023263 4.948233 0.000000 41 H 4.515214 6.282280 4.737425 2.494679 4.297680 42 H 6.246847 7.042602 4.523122 5.258043 4.312480 43 H 6.830864 5.624804 6.643518 8.317699 9.353751 44 H 7.182733 8.308137 3.710950 4.566110 6.818813 45 H 7.950118 6.656915 7.497083 9.292689 11.200921 46 H 5.626351 5.096737 4.213094 5.940931 9.436944 47 H 9.706076 8.494149 8.831136 10.722195 13.289950 48 H 7.927382 7.346629 6.302245 8.005894 11.860399 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462231 7.600872 0.000000 44 H 5.546861 4.165933 9.359540 0.000000 45 H 11.636221 9.358139 2.296374 10.332094 0.000000 46 H 8.423853 7.820412 4.765311 7.320142 4.294493 47 H 13.174199 11.229140 4.716390 11.492203 2.455403 48 H 10.457897 10.006219 6.316231 8.898958 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833520 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2704354891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2283074056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 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 2.65D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003259 -0.000002095 2 9 0.000000343 -0.000002087 -0.000000422 3 9 -0.000000264 0.000001788 0.000000318 4 8 -0.000000239 0.000001522 0.000000502 5 7 0.000000501 -0.000001043 0.000002908 6 7 0.000000067 -0.000000184 -0.000001407 7 7 -0.000000059 0.000000600 0.000003641 8 7 0.000000416 -0.000000608 0.000004809 9 7 -0.000000182 0.000001913 -0.000000407 10 6 0.000000036 0.000000127 0.000000075 11 6 0.000000045 -0.000000343 -0.000001572 12 6 0.000000199 -0.000001209 0.000001356 13 6 -0.000000058 0.000000590 0.000000205 14 6 -0.000000209 0.000001049 -0.000002761 15 6 0.000000085 -0.000001141 -0.000001687 16 6 0.000000024 -0.000000567 0.000000019 17 6 -0.000000394 0.000002130 0.000000368 18 6 0.000000204 -0.000001409 -0.000001496 19 6 0.000000018 -0.000000143 -0.000000082 20 6 -0.000000426 0.000002566 0.000000548 21 6 0.000000050 -0.000001343 0.000003707 22 6 0.000000469 -0.000002954 -0.000002017 23 6 -0.000000196 0.000001415 0.000000238 24 6 -0.000000017 -0.000000709 -0.000001393 25 6 -0.000000274 0.000000552 0.000005239 26 6 0.000000308 -0.000001614 -0.000001770 27 6 -0.000000136 0.000000858 -0.000000662 28 6 0.000000206 -0.000000862 -0.000001752 29 6 -0.000000084 0.000001541 -0.000000306 30 6 0.000000060 0.000000625 -0.000000796 31 6 -0.000000646 0.000001073 -0.000000364 32 1 0.000000148 -0.000001261 -0.000001991 33 1 0.000000255 -0.000001339 0.000001447 34 1 0.000000371 -0.000002344 0.000000997 35 1 -0.000000338 0.000001981 -0.000002489 36 1 -0.000000323 0.000001576 -0.000002803 37 1 -0.000000168 0.000000640 -0.000004027 38 1 -0.000000239 0.000001619 0.000001729 39 1 -0.000000458 0.000003025 0.000000651 40 1 0.000000169 -0.000001069 -0.000000253 41 1 -0.000000579 0.000003781 0.000000775 42 1 0.000000456 -0.000002691 0.000003452 43 1 0.000000585 -0.000003970 -0.000002065 44 1 -0.000000107 0.000001387 0.000005965 45 1 0.000000401 -0.000002838 -0.000002277 46 1 -0.000000253 0.000001552 -0.000000344 47 1 0.000000167 -0.000001666 -0.000001847 48 1 -0.000000455 0.000002740 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005965 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000115 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 110 172 DE= -5.78D-11 DEPred=-4.69D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00237 0.00315 0.00398 0.00472 0.00666 Eigenvalues --- 0.00973 0.01084 0.01279 0.01531 0.01692 Eigenvalues --- 0.01857 0.01967 0.01995 0.02099 0.02126 Eigenvalues --- 0.02151 0.02177 0.02195 0.02205 0.02213 Eigenvalues --- 0.02215 0.02229 0.02251 0.02257 0.02278 Eigenvalues --- 0.02286 0.02312 0.02330 0.02398 0.02503 Eigenvalues --- 0.02555 0.02780 0.03594 0.04221 0.04283 Eigenvalues --- 0.05006 0.05275 0.05436 0.05618 0.05657 Eigenvalues --- 0.05723 0.06001 0.06578 0.07046 0.07145 Eigenvalues --- 0.07858 0.08610 0.08943 0.09346 0.12553 Eigenvalues --- 0.14596 0.15291 0.15404 0.15876 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16012 0.16019 Eigenvalues --- 0.16036 0.16154 0.16180 0.16455 0.17149 Eigenvalues --- 0.18066 0.19748 0.21996 0.22026 0.22216 Eigenvalues --- 0.22876 0.23085 0.23300 0.24072 0.24253 Eigenvalues --- 0.24571 0.24901 0.24961 0.25173 0.25255 Eigenvalues --- 0.25745 0.25977 0.26779 0.27324 0.27784 Eigenvalues --- 0.29009 0.29642 0.30042 0.31330 0.32315 Eigenvalues --- 0.32919 0.33421 0.33837 0.34521 0.34540 Eigenvalues --- 0.34637 0.34692 0.34747 0.35126 0.35316 Eigenvalues --- 0.35495 0.35508 0.35537 0.35646 0.35683 Eigenvalues --- 0.35753 0.35820 0.36072 0.36298 0.36480 Eigenvalues --- 0.36560 0.40908 0.42065 0.42688 0.43119 Eigenvalues --- 0.43603 0.44158 0.44509 0.46090 0.46748 Eigenvalues --- 0.46854 0.47543 0.47659 0.47853 0.48088 Eigenvalues --- 0.48671 0.49428 0.49802 0.50795 0.52384 Eigenvalues --- 0.52627 0.53650 0.55115 0.56467 0.61347 Eigenvalues --- 0.65137 0.65959 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.83098835D-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= 2.36891479D-03 Quartic linear search produced a step of -0.17587. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 -0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.552488D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705552 2.595688 2 9 0 -3.549867 -0.990087 1.769182 3 9 0 -6.992511 -0.954761 -1.395880 4 8 0 -0.814893 0.233577 -1.268217 5 7 0 -2.115199 2.018405 0.699879 6 7 0 1.554676 -1.054380 0.250364 7 7 0 -1.846361 2.725100 -0.422581 8 7 0 -3.654773 3.571711 0.625238 9 7 0 8.629456 0.996684 -1.668657 10 6 0 -1.513362 -0.223590 -0.136425 11 6 0 -0.879286 -1.582889 0.286749 12 6 0 -1.363337 0.816521 1.001541 13 6 0 -2.998600 -0.432835 -0.467601 14 6 0 -0.818261 -2.562428 -0.889770 15 6 0 0.488375 -1.411255 0.896980 16 6 0 -3.943185 -0.800808 0.488955 17 6 0 -3.470801 -0.251748 -1.767523 18 6 0 2.657448 -0.985988 1.075778 19 6 0 -5.286575 -0.982288 0.210854 20 6 0 -4.810219 -0.423517 -2.099740 21 6 0 -3.199243 2.529248 1.301071 22 6 0 2.415493 -1.303212 2.383778 23 6 0 -5.696061 -0.785850 -1.098632 24 6 0 3.952186 -0.574313 0.499656 25 6 0 -2.796582 3.644117 -0.421194 26 6 0 5.150545 -0.725554 1.208323 27 6 0 3.987673 -0.017212 -0.784433 28 6 0 6.355409 -0.321182 0.656518 29 6 0 5.187272 0.388652 -1.347557 30 6 0 6.376814 0.239207 -0.626047 31 6 0 7.622616 0.657886 -1.202961 32 1 0 -1.531819 -1.999895 1.058746 33 1 0 -0.308632 1.079683 1.102016 34 1 0 -1.729298 0.428596 1.951047 35 1 0 -0.158126 -2.178156 -1.668073 36 1 0 -1.813823 -2.714014 -1.313560 37 1 0 -0.436536 -3.528298 -0.550776 38 1 0 -1.009720 1.181046 -1.368058 39 1 0 -2.757247 0.024989 -2.533765 40 1 0 -5.983821 -1.264623 0.989179 41 1 0 -5.164372 -0.280527 -3.113273 42 1 0 -3.607897 2.119711 2.213434 43 1 0 3.100205 -1.310106 3.218780 44 1 0 -2.865107 4.390444 -1.199341 45 1 0 5.151566 -1.173697 2.195701 46 1 0 3.060935 0.095289 -1.334399 47 1 0 7.278860 -0.442997 1.210966 48 1 0 5.206579 0.821715 -2.341185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447315 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601460 4.266524 6.292170 0.000000 5 N 5.072917 3.500386 6.084413 2.958007 0.000000 6 N 2.560173 5.326097 8.704851 3.095121 4.807500 7 N 5.961458 4.637712 6.400902 2.826077 1.353369 8 N 7.157602 4.704211 5.976149 4.774225 2.188291 9 N 9.348757 12.810227 15.745742 9.483586 11.049955 10 C 3.851415 2.892440 5.669383 1.406347 2.467418 11 C 2.834924 3.111435 6.371601 2.391990 3.829814 12 C 3.662647 2.938370 6.369667 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921318 4.123585 6.400164 2.821502 5.019269 15 C 1.745436 4.152772 7.837681 3.015303 4.310453 16 C 5.233190 1.352592 3.588132 3.734142 3.366598 17 C 6.249746 3.613817 3.610372 2.745668 3.616535 18 C 2.534640 6.245926 9.961514 4.363347 5.652065 19 C 6.540929 2.333366 2.343623 4.864352 4.393282 20 C 7.397918 4.108290 2.353728 4.133502 4.589551 21 C 5.940801 3.567601 5.813840 4.190044 1.340725 22 C 1.715844 6.005107 10.144839 5.112160 5.864795 23 C 7.495834 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620064 11.114143 5.148116 6.601170 25 C 7.097673 5.180833 6.301231 4.034392 2.089026 26 C 4.706724 8.722483 12.421281 6.529903 7.783242 27 C 4.968611 8.017602 11.037087 4.833382 6.602421 28 C 6.080644 9.989993 13.519642 7.444836 8.787875 29 C 6.287028 9.378304 12.253742 6.004691 7.757201 30 C 6.760103 10.285295 13.444592 7.220323 8.777125 31 C 8.191294 11.677921 14.705094 8.448423 10.014832 32 H 2.775944 2.365788 6.077553 3.304109 4.076254 33 H 3.336572 3.903161 7.419749 2.567138 2.075234 34 H 3.342417 2.315212 6.388819 3.352287 2.059572 35 H 4.387233 4.972941 6.948352 2.531340 5.200813 36 H 4.788418 3.935616 5.469968 3.112589 5.151752 37 H 3.828412 4.638701 7.093525 3.848322 5.928571 38 H 5.213367 4.583496 6.352655 0.972432 2.489904 39 H 6.456326 4.491545 4.493568 2.327630 3.852582 40 H 6.947514 2.570585 2.608059 5.835945 5.082145 41 H 8.350629 5.191191 2.597330 4.752526 5.396543 42 H 5.819454 3.141906 5.825387 4.845644 2.128205 43 H 2.452852 6.813752 11.103345 6.151755 6.680142 44 H 8.044383 6.183133 6.756131 4.635479 3.129852 45 H 4.440708 8.713815 12.665937 7.041149 8.076687 46 H 4.896764 7.383289 10.108321 3.878859 5.884644 47 H 6.781884 10.856899 14.516528 8.491934 9.724611 48 H 7.107948 9.841397 12.363949 6.144533 8.018015 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977077 2.255001 0.000000 9 N 7.611966 10.690317 12.759115 0.000000 10 C 3.201980 2.981199 4.423808 10.330226 0.000000 11 C 2.490947 4.471818 5.864112 10.044600 1.558469 12 C 3.546737 2.429837 3.603242 10.344967 1.548969 13 C 4.651248 3.361880 4.202529 11.777000 1.536031 14 C 3.033965 5.406774 6.925944 10.125873 2.553597 15 C 1.297101 4.929671 6.486097 8.868927 2.546650 16 C 5.508875 4.202333 4.384139 12.882452 2.574553 17 C 5.474623 3.648192 4.514199 12.164891 2.548105 18 C 1.379164 6.025077 7.798701 6.864969 4.409801 19 C 6.841744 5.097160 4.855244 14.181143 3.864371 20 C 6.814166 4.638007 4.972163 13.521378 3.842374 21 C 6.045339 2.199915 1.323249 12.291711 3.533653 22 C 2.313953 6.501257 7.981570 7.766923 4.790920 23 C 7.380046 5.253952 5.111450 14.447242 4.328620 24 C 2.457777 6.734968 8.664359 5.389478 5.513604 25 C 6.438968 1.321936 1.355270 11.794889 4.084961 26 C 3.735785 7.970166 9.815299 4.831764 6.816742 27 C 2.840069 6.456560 8.560054 4.832804 5.542913 28 C 4.873354 8.815515 10.740546 3.509203 7.909225 29 C 4.222729 7.469040 9.602372 3.510191 6.836678 30 C 5.068972 8.593117 10.644437 2.595227 7.918888 31 C 6.470232 9.723368 11.790344 1.159907 9.240162 32 H 3.327752 4.961738 5.978098 10.939366 2.141036 33 H 2.958286 2.719633 4.199307 9.358042 2.164170 34 H 3.984473 3.304807 3.917193 10.987664 2.197616 35 H 2.806593 5.333227 7.109626 9.343512 2.828946 36 H 4.067804 5.511703 6.830693 11.088618 2.770945 37 H 3.275213 6.411632 7.883538 10.193986 3.500334 38 H 3.767300 1.994492 4.084705 9.645625 1.934832 39 H 5.244911 3.546465 4.833642 11.460786 2.712246 40 H 7.577532 5.918575 5.380245 15.024163 4.726070 41 H 7.553708 5.223296 5.576297 13.927953 4.711129 42 H 6.370295 3.227705 2.152409 12.887382 3.924280 43 H 3.356420 7.349212 8.728593 7.731814 5.807145 44 H 7.161162 2.101088 2.150113 11.994284 4.924055 45 H 4.090989 8.427751 10.126048 5.633786 7.124800 46 H 2.470228 5.641708 7.811941 5.650900 4.739306 47 H 5.836337 9.796682 11.662131 3.491278 8.897571 48 H 4.855126 7.553004 9.740929 3.492707 7.149212 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168598 3.087736 1.393788 3.843089 4.491976 17 C 3.564817 3.640098 1.394835 3.625694 4.911120 18 C 3.672512 4.406957 5.888877 4.292912 2.217589 19 C 4.448671 4.387789 2.448883 4.865597 5.831365 20 C 4.742543 4.799649 2.438428 4.687717 6.166932 21 C 4.829153 2.528577 3.455777 6.032746 5.411966 22 C 3.915522 4.547901 6.180641 4.770630 2.436396 23 C 5.075025 5.074526 2.792690 5.195458 6.528464 24 C 4.940210 5.517345 7.019190 5.351661 3.585572 25 C 5.612380 3.474718 4.082218 6.531042 6.171329 26 C 6.159804 6.697120 8.324840 6.588076 4.722600 27 C 5.223606 5.702467 7.005792 5.439322 4.124996 28 C 7.353193 7.809767 9.421974 7.673053 5.972284 29 C 6.584911 6.972217 8.273914 6.707076 5.509741 30 C 7.536857 7.930465 9.400804 7.725789 6.302170 31 C 8.917547 9.253775 10.702367 9.039741 7.719359 32 H 1.093468 2.822031 2.633791 2.149959 2.110414 33 H 2.842463 1.091674 3.462273 4.182333 2.623362 34 H 2.745629 1.089025 2.864097 4.224506 3.068253 35 H 2.166967 4.188969 3.543384 1.090504 2.754197 36 H 2.171127 4.245858 2.706126 1.092575 3.447287 37 H 2.163814 4.705964 4.019077 1.092491 2.726413 38 H 3.224087 2.423412 2.714973 3.778758 3.754292 39 H 3.750642 3.881739 2.129997 3.627273 4.936281 40 H 5.162459 5.067562 3.424270 5.647810 6.474513 41 H 5.623012 5.708159 3.422477 5.388851 7.022408 42 H 4.986650 2.864443 3.751624 6.271712 5.565987 43 H 4.950512 5.418663 7.180142 5.814024 3.496090 44 H 6.467818 4.457816 4.880296 7.254505 7.021404 45 H 6.338983 6.915992 8.606233 6.862036 4.846489 46 H 4.579273 5.054798 6.143957 4.723274 3.723814 47 H 8.289082 8.736008 10.413639 8.629511 6.866353 48 H 7.051660 7.371407 8.509357 7.061000 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795506 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134269 2.424456 0.000000 21 C 3.507457 4.150175 6.834360 4.228051 4.783260 22 C 6.653987 7.279240 1.367493 8.009147 8.549077 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898626 7.768197 1.475717 9.252273 9.141080 25 C 4.679790 4.176714 7.309258 5.291803 4.839204 26 C 9.122449 9.132785 2.510165 10.487818 10.500063 27 C 8.070567 7.526639 2.483628 9.377293 8.904943 28 C 10.311118 10.121027 3.780564 11.669253 11.501247 29 C 9.388974 8.691875 3.763269 10.677527 10.058589 30 C 10.432030 9.925700 4.269777 11.757002 11.303127 31 C 11.779564 11.144957 5.705074 13.089548 12.511956 32 H 2.752663 3.847527 4.310250 3.981537 4.817563 33 H 4.137882 4.472837 3.614598 5.461301 5.724957 34 H 2.924114 4.162147 4.691555 4.203937 5.160141 35 H 4.569084 3.833373 4.108216 5.591194 4.990698 36 H 3.382839 3.002401 5.356050 4.169258 3.852641 37 H 4.562546 4.628500 4.322239 5.530381 5.582836 38 H 3.997682 2.875654 4.910855 5.046233 4.189722 39 H 3.350407 1.082991 6.585575 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900938 3.399592 1.083106 42 H 3.408178 4.635799 7.084785 4.055945 5.149472 43 H 7.571042 8.316337 2.212136 8.915894 9.573271 44 H 5.564324 4.715893 8.036219 6.059572 5.269573 45 H 9.261021 9.534272 2.740453 10.626901 10.874316 46 H 7.292826 6.555273 2.672249 8.557447 7.925274 47 H 11.250939 11.156307 4.655166 12.616704 12.534233 48 H 9.713931 8.762324 4.630496 10.948680 10.096788 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794012 8.842633 0.000000 24 C 7.836919 2.538234 9.782021 0.000000 25 C 2.090758 7.714250 5.337650 8.011803 0.000000 26 C 8.962215 3.032473 11.089388 1.400410 9.214455 27 C 7.904780 3.763390 9.719271 1.400180 7.717732 28 C 9.991585 4.412567 12.187469 2.421603 10.032148 29 C 9.051575 4.946516 10.949354 2.421762 8.671685 30 C 10.032893 5.208662 12.125526 2.794252 9.787062 31 C 11.264316 6.620025 13.397105 4.229572 10.866850 32 H 4.832407 4.221653 4.844491 5.693784 5.970320 33 H 3.239829 3.839526 6.111256 4.610110 3.884120 34 H 2.644985 4.512838 5.148848 5.949086 4.135965 35 H 6.342228 4.879195 5.738597 4.915896 6.512681 36 H 6.020588 5.792045 4.340021 6.411937 6.495226 37 H 6.910553 4.657970 5.956825 5.393544 7.551831 38 H 3.706199 5.655077 5.089505 5.584815 3.186871 39 H 4.601374 7.259724 3.369525 7.387645 4.190775 40 H 4.716419 8.514392 2.161245 9.971981 6.020247 41 H 5.589544 9.419013 2.144021 9.810769 5.315689 42 H 1.080335 6.930126 4.875705 8.206684 3.150129 43 H 7.622421 1.079864 9.812706 2.942941 8.518559 44 H 3.134926 8.552263 5.900717 8.602959 1.080376 45 H 9.178680 2.745585 11.343459 2.162023 9.655699 46 H 7.215240 4.024579 8.804372 2.146265 6.909315 47 H 10.891878 5.076199 13.183337 3.404404 10.994680 48 H 9.318773 5.884790 11.090345 3.404816 8.700741 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720126 3.720717 2.453987 2.454445 1.435321 32 H 6.804433 6.147611 8.073923 7.526063 8.390386 33 H 5.750895 4.818724 6.824246 6.056640 6.956134 34 H 7.015407 6.353373 8.221950 7.662984 8.508016 35 H 6.210129 4.757956 7.160881 5.938393 7.045204 36 H 7.669178 6.419507 8.737460 7.657873 8.733884 37 H 6.493480 5.652959 7.607475 6.899607 7.785981 38 H 6.944187 5.172077 7.784647 6.247481 7.483217 39 H 8.780644 6.968205 9.661172 8.040815 9.333614 40 H 11.149562 10.204529 12.379715 11.531997 12.556104 41 H 11.192486 9.447368 12.120987 10.522456 11.817588 42 H 9.263697 8.440754 10.375423 9.645321 10.549569 43 H 2.930449 4.299405 4.259050 5.300289 5.283865 44 H 9.809228 8.158442 10.519579 8.993170 10.147638 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270159 3.313889 0.000000 34 H 9.872114 2.594758 1.778499 0.000000 35 H 8.294541 3.058488 4.278967 4.728823 0.000000 36 H 10.021394 2.493457 4.742652 4.532196 1.775994 37 H 9.104912 2.475120 4.897098 4.856682 1.774472 38 H 8.649751 4.034892 2.569643 3.478568 3.478427 39 H 10.483948 4.302088 4.508547 4.618779 3.515494 40 H 13.915339 4.512847 6.141357 4.679011 6.467940 41 H 12.962908 5.792876 6.572446 6.160352 5.545457 42 H 11.829333 4.755477 3.633463 2.541230 6.740822 43 H 6.623971 5.157248 4.670327 5.287186 5.937303 44 H 11.132131 6.907463 4.774196 5.187606 7.119969 45 H 4.583851 6.829560 6.007298 7.069192 6.643080 46 H 4.598122 5.586620 4.273071 5.818211 3.955028 47 H 2.675286 8.948473 7.739539 9.080435 8.161397 48 H 2.675749 8.057730 6.506899 8.166039 6.183232 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977567 4.813981 0.000000 39 H 3.143419 4.684420 2.397747 0.000000 40 H 4.979179 6.186118 6.023250 4.948233 0.000000 41 H 4.515197 6.282264 4.737415 2.494678 4.297680 42 H 6.246862 7.042612 4.523130 5.258077 4.312486 43 H 6.830867 5.624808 6.643525 8.317692 9.353755 44 H 7.182727 8.308133 3.710952 4.566128 6.818781 45 H 7.950102 6.656888 7.497109 9.292686 11.200928 46 H 5.626356 5.096739 4.213103 5.940931 9.436948 47 H 9.706062 8.494125 8.831164 10.722195 13.289958 48 H 7.927385 7.346627 6.302259 8.005896 11.860404 41 42 43 44 45 41 H 0.000000 42 H 6.046286 0.000000 43 H 10.462226 7.600855 0.000000 44 H 5.546867 4.165933 9.359542 0.000000 45 H 11.636216 9.358153 2.296384 10.332136 0.000000 46 H 8.423853 7.820404 4.765304 7.320149 4.294493 47 H 13.174197 11.229154 4.716392 11.492250 2.455404 48 H 10.457900 10.006214 6.316224 8.898975 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833524 0.0627590 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2702344637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2281063828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000506 -0.000003354 -0.000002070 2 9 0.000000355 -0.000002131 -0.000000425 3 9 -0.000000325 0.000001770 0.000000272 4 8 -0.000000407 0.000001582 0.000000418 5 7 -0.000000142 -0.000000485 0.000003209 6 7 -0.000000047 -0.000000148 -0.000001407 7 7 0.000000091 0.000000530 0.000003684 8 7 0.000000112 -0.000000831 0.000005378 9 7 -0.000000280 0.000001688 -0.000000334 10 6 -0.000000007 0.000000140 0.000000022 11 6 0.000000065 -0.000000288 -0.000001607 12 6 0.000000226 -0.000001245 0.000001214 13 6 -0.000000146 0.000000439 0.000000363 14 6 -0.000000211 0.000000880 -0.000002764 15 6 0.000000166 -0.000001232 -0.000001754 16 6 0.000000215 -0.000000475 -0.000000202 17 6 -0.000000417 0.000002208 0.000000411 18 6 0.000000386 -0.000001378 -0.000001552 19 6 -0.000000082 -0.000000218 -0.000000137 20 6 -0.000000319 0.000002625 0.000000492 21 6 0.000000334 -0.000001788 0.000003738 22 6 0.000000364 -0.000002783 -0.000001936 23 6 -0.000000188 0.000001330 0.000000395 24 6 0.000000103 -0.000000696 -0.000001313 25 6 0.000000170 0.000000488 0.000004767 26 6 0.000000046 -0.000001561 -0.000001776 27 6 -0.000000149 0.000000838 -0.000000552 28 6 0.000000078 -0.000000962 -0.000001333 29 6 -0.000000338 0.000001456 -0.000000514 30 6 -0.000000154 0.000000543 -0.000000873 31 6 -0.000000020 0.000001478 -0.000000669 32 1 0.000000147 -0.000001105 -0.000001938 33 1 0.000000272 -0.000001403 0.000001431 34 1 0.000000394 -0.000002287 0.000000965 35 1 -0.000000374 0.000001953 -0.000002429 36 1 -0.000000295 0.000001586 -0.000002793 37 1 -0.000000178 0.000000624 -0.000004039 38 1 -0.000000096 0.000001659 0.000001808 39 1 -0.000000463 0.000003094 0.000000698 40 1 0.000000207 -0.000001120 -0.000000256 41 1 -0.000000611 0.000003802 0.000000772 42 1 0.000000537 -0.000002542 0.000003233 43 1 0.000000586 -0.000003961 -0.000002052 44 1 -0.000000168 0.000001515 0.000005865 45 1 0.000000421 -0.000002721 -0.000002316 46 1 -0.000000242 0.000001480 -0.000000384 47 1 0.000000279 -0.000001619 -0.000001804 48 1 -0.000000402 0.000002624 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000084 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 110 173 Trust test= 0.00D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00236 0.00314 0.00439 0.00475 0.00551 Eigenvalues --- 0.00723 0.01083 0.01259 0.01525 0.01625 Eigenvalues --- 0.01857 0.01970 0.01998 0.02099 0.02124 Eigenvalues --- 0.02151 0.02176 0.02195 0.02204 0.02213 Eigenvalues --- 0.02215 0.02229 0.02251 0.02258 0.02280 Eigenvalues --- 0.02286 0.02294 0.02313 0.02417 0.02505 Eigenvalues --- 0.02555 0.02771 0.03543 0.04152 0.04296 Eigenvalues --- 0.05008 0.05289 0.05459 0.05618 0.05666 Eigenvalues --- 0.05746 0.06005 0.06591 0.06983 0.07100 Eigenvalues --- 0.07895 0.08659 0.08976 0.09349 0.12582 Eigenvalues --- 0.14596 0.15322 0.15449 0.15879 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16020 Eigenvalues --- 0.16036 0.16160 0.16180 0.16454 0.17148 Eigenvalues --- 0.18048 0.19840 0.22015 0.22105 0.22442 Eigenvalues --- 0.22879 0.23084 0.23299 0.24073 0.24263 Eigenvalues --- 0.24591 0.24886 0.24976 0.25189 0.25356 Eigenvalues --- 0.25777 0.25967 0.26812 0.27339 0.27799 Eigenvalues --- 0.29007 0.29622 0.30107 0.31389 0.32303 Eigenvalues --- 0.33022 0.33700 0.33868 0.34523 0.34540 Eigenvalues --- 0.34637 0.34713 0.34771 0.35184 0.35439 Eigenvalues --- 0.35497 0.35535 0.35611 0.35671 0.35686 Eigenvalues --- 0.35778 0.35844 0.36092 0.36352 0.36554 Eigenvalues --- 0.36645 0.40892 0.42198 0.42694 0.43106 Eigenvalues --- 0.43653 0.44308 0.44911 0.46091 0.46749 Eigenvalues --- 0.46920 0.47611 0.47653 0.47843 0.48300 Eigenvalues --- 0.48649 0.49425 0.49817 0.50836 0.52371 Eigenvalues --- 0.52626 0.53665 0.55113 0.56512 0.61322 Eigenvalues --- 0.65320 0.65971 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.36959785D-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= 2.35756192D-03 Skip linear search -- no minimum in search direction. 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 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 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0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000026 0.000004 NO Predicted change in Energy=-3.288532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705563 2.595677 2 9 0 -3.549851 -0.990128 1.769174 3 9 0 -6.992515 -0.954766 -1.395866 4 8 0 -0.814900 0.233592 -1.268223 5 7 0 -2.115208 2.018408 0.699882 6 7 0 1.554679 -1.054358 0.250362 7 7 0 -1.846369 2.725110 -0.422574 8 7 0 -3.654798 3.571697 0.625237 9 7 0 8.629480 0.996635 -1.668660 10 6 0 -1.513364 -0.223582 -0.136431 11 6 0 -0.879282 -1.582880 0.286741 12 6 0 -1.363342 0.816526 1.001539 13 6 0 -2.998601 -0.432832 -0.467602 14 6 0 -0.818258 -2.562419 -0.889779 15 6 0 0.488378 -1.411245 0.896973 16 6 0 -3.943178 -0.800829 0.488953 17 6 0 -3.470812 -0.251721 -1.767517 18 6 0 2.657451 -0.985975 1.075778 19 6 0 -5.286569 -0.982314 0.210857 20 6 0 -4.810231 -0.423492 -2.099729 21 6 0 -3.199262 2.529237 1.301069 22 6 0 2.415494 -1.303214 2.383774 23 6 0 -5.696064 -0.785852 -1.098622 24 6 0 3.952191 -0.574303 0.499659 25 6 0 -2.796600 3.644117 -0.421190 26 6 0 5.150543 -0.725515 1.208342 27 6 0 3.987688 -0.017241 -0.784446 28 6 0 6.355411 -0.321156 0.656537 29 6 0 5.187291 0.388610 -1.347572 30 6 0 6.376827 0.239191 -0.626046 31 6 0 7.622635 0.657854 -1.202962 32 1 0 -1.531813 -1.999887 1.058738 33 1 0 -0.308637 1.079691 1.102014 34 1 0 -1.729300 0.428595 1.951044 35 1 0 -0.158122 -2.178148 -1.668081 36 1 0 -1.813820 -2.714004 -1.313568 37 1 0 -0.436534 -3.528289 -0.550784 38 1 0 -1.009718 1.181064 -1.368052 39 1 0 -2.757265 0.025036 -2.533758 40 1 0 -5.983808 -1.264668 0.989181 41 1 0 -5.164392 -0.280484 -3.113257 42 1 0 -3.607917 2.119693 2.213428 43 1 0 3.100206 -1.310122 3.218777 44 1 0 -2.865128 4.390446 -1.199335 45 1 0 5.151557 -1.173627 2.195735 46 1 0 3.060956 0.095238 -1.334426 47 1 0 7.278858 -0.442951 1.210997 48 1 0 5.206606 0.821641 -2.341214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447297 0.000000 3 F 8.752897 4.676608 0.000000 4 O 4.601470 4.266524 6.292171 0.000000 5 N 5.072929 3.500410 6.084410 2.958008 0.000000 6 N 2.560173 5.326081 8.704855 3.095128 4.807497 7 N 5.961468 4.637736 6.400906 2.826078 1.353370 8 N 7.157614 4.704238 5.976126 4.774218 2.188291 9 N 9.348760 12.810232 15.745764 9.483611 11.049993 10 C 3.851420 2.892439 5.669383 1.406347 2.467419 11 C 2.834922 3.111415 6.371602 2.391992 3.829814 12 C 3.662658 2.938381 6.369664 2.406744 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855167 14 C 3.921311 4.123558 6.400166 2.821508 5.019270 15 C 1.745436 4.152754 7.837681 3.015310 4.310455 16 C 5.233181 1.352592 3.588132 3.734143 3.366610 17 C 6.249753 3.613817 3.610372 2.745668 3.616519 18 C 2.534640 6.245912 9.961517 4.363358 5.652069 19 C 6.540919 2.333366 2.343623 4.864353 4.393290 20 C 7.397921 4.108289 2.353728 4.133502 4.589537 21 C 5.940813 3.567627 5.813820 4.190039 1.340725 22 C 1.715843 6.005090 10.144838 5.112171 5.864804 23 C 7.495831 3.587786 1.340772 4.989369 4.890912 24 C 3.982047 7.620054 11.114151 5.148131 6.601180 25 C 7.097684 5.180859 6.301223 4.034388 2.089026 26 C 4.706722 8.722467 12.421285 6.529914 7.783238 27 C 4.968616 8.017605 11.037103 4.833405 6.602457 28 C 6.080643 9.989981 13.519651 7.444851 8.787880 29 C 6.287032 9.378309 12.253761 6.004716 7.757242 30 C 6.760105 10.285293 13.444607 7.220343 8.777150 31 C 8.191297 11.677923 14.705113 8.448446 10.014865 32 H 2.775938 2.365758 6.077550 3.304109 4.076251 33 H 3.336586 3.903168 7.419747 2.567140 2.075235 34 H 3.342425 2.315223 6.388813 3.352288 2.059572 35 H 4.387228 4.972921 6.948359 2.531349 5.200819 36 H 4.788412 3.935588 5.469970 3.112590 5.151751 37 H 3.828401 4.638665 7.093523 3.848328 5.928572 38 H 5.213370 4.583506 6.352668 0.972432 2.489901 39 H 6.456339 4.491544 4.493568 2.327629 3.852557 40 H 6.947498 2.570584 2.608061 5.835946 5.082159 41 H 8.350636 5.191191 2.597329 4.752527 5.396523 42 H 5.819466 3.141929 5.825359 4.845639 2.128205 43 H 2.452851 6.813737 11.103343 6.151770 6.680156 44 H 8.044395 6.183159 6.756126 4.635474 3.129852 45 H 4.440704 8.713790 12.665938 7.041156 8.076667 46 H 4.896771 7.383300 10.108341 3.878889 5.884698 47 H 6.781881 10.856883 14.516534 8.491946 9.724608 48 H 7.107954 9.841409 12.363974 6.144562 8.018072 6 7 8 9 10 6 N 0.000000 7 N 5.128776 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611966 10.690359 12.759169 0.000000 10 C 3.201981 2.981200 4.423802 10.330243 0.000000 11 C 2.490948 4.471818 5.864106 10.044602 1.558469 12 C 3.546733 2.429836 3.603241 10.344993 1.548969 13 C 4.651250 3.361883 4.202516 11.777019 1.536031 14 C 3.033973 5.406778 6.925938 10.125871 2.553598 15 C 1.297101 4.929673 6.486097 8.868929 2.546652 16 C 5.508869 4.202349 4.384145 12.882465 2.574552 17 C 5.474634 3.648179 4.514161 12.164918 2.548105 18 C 1.379164 6.025081 7.798708 6.864970 4.409805 19 C 6.841741 5.097175 4.855245 14.181157 3.864371 20 C 6.814176 4.637997 4.972122 13.521406 3.842375 21 C 6.045336 2.199915 1.323248 12.291757 3.533648 22 C 2.313953 6.501266 7.981583 7.766926 4.790925 23 C 7.380049 5.253956 5.111428 14.447263 4.328619 24 C 2.457777 6.734979 8.664374 5.389479 5.513610 25 C 6.438966 1.321936 1.355270 11.794942 4.084957 26 C 3.735788 7.970162 9.815298 4.831764 6.816745 27 C 2.840066 6.456599 8.560098 4.832805 5.542930 28 C 4.873356 8.815522 10.740557 3.509202 7.909231 29 C 4.222727 7.469085 9.602424 3.510193 6.836696 30 C 5.068973 8.593146 10.644473 2.595228 7.918901 31 C 6.470233 9.723404 11.790389 1.159907 9.240178 32 H 3.327751 4.961736 5.978088 10.939366 2.141034 33 H 2.958280 2.719631 4.199310 9.358070 2.164170 34 H 3.984468 3.304806 3.917193 10.987686 2.197616 35 H 2.806602 5.333235 7.109625 9.343510 2.828950 36 H 4.067810 5.511705 6.830681 11.088617 2.770944 37 H 3.275225 6.411636 7.883531 10.193978 3.500335 38 H 3.767294 1.994491 4.084700 9.645648 1.934833 39 H 5.244928 3.546438 4.833593 11.460818 2.712246 40 H 7.577523 5.918596 5.380258 15.024173 4.726069 41 H 7.553723 5.223279 5.576245 13.927986 4.711130 42 H 6.370292 3.227705 2.152409 12.887426 3.924274 43 H 3.356420 7.349227 8.728613 7.731820 5.807152 44 H 7.161160 2.101088 2.150113 11.994342 4.924052 45 H 4.090994 8.427732 10.126029 5.633784 7.124798 46 H 2.470222 5.641767 7.812003 5.650901 4.739329 47 H 5.836340 9.796680 11.662133 3.491277 8.897575 48 H 4.855123 7.553068 9.741002 3.492709 7.149234 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898752 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843076 4.491968 17 C 3.564827 3.640090 1.394835 3.625713 4.911129 18 C 3.672513 4.406959 5.888880 4.292917 2.217589 19 C 4.448664 4.387791 2.448884 4.865587 5.831359 20 C 4.742550 4.799641 2.438428 4.687733 6.166939 21 C 4.829148 2.528576 3.455764 6.032739 5.411966 22 C 3.915522 4.547908 6.180643 4.770629 2.436396 23 C 5.075025 5.074522 2.792690 5.195460 6.528464 24 C 4.940212 5.517352 7.019197 5.351665 3.585573 25 C 5.612376 3.474717 4.082213 6.531041 6.171330 26 C 6.159807 6.697116 8.324843 6.588089 4.722601 27 C 5.223607 5.702493 7.005808 5.439314 4.124996 28 C 7.353195 7.809769 9.421980 7.673062 5.972285 29 C 6.584911 6.972246 8.273932 6.707068 5.509741 30 C 7.536859 7.930483 9.400818 7.725789 6.302171 31 C 8.917550 9.253798 10.702383 9.039740 7.719360 32 H 1.093467 2.822027 2.633789 2.149958 2.110412 33 H 2.842462 1.091674 3.462272 4.182334 2.623363 34 H 2.745627 1.089025 2.864093 4.224504 3.068252 35 H 2.166967 4.188973 3.543388 1.090504 2.754198 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726415 38 H 3.224087 2.423406 2.714981 3.778765 3.754290 39 H 3.750657 3.881726 2.129997 3.627305 4.936296 40 H 5.162447 5.067566 3.424270 5.647792 6.474502 41 H 5.623023 5.708148 3.422477 5.388874 7.022419 42 H 4.986644 2.864444 3.751609 6.271703 5.565987 43 H 4.950510 5.418674 7.180145 5.814020 3.496090 44 H 6.467815 4.457815 4.880293 7.254504 7.021405 45 H 6.338988 6.915976 8.606232 6.862057 4.846492 46 H 4.579273 5.054839 6.143979 4.723256 3.723814 47 H 8.289085 8.736004 10.413643 8.629524 6.866354 48 H 7.051659 7.371447 8.509380 7.060985 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795518 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507461 4.150143 6.834365 4.228049 4.783226 22 C 6.653980 7.279249 1.367493 8.009140 8.549083 23 C 2.365001 2.384211 8.634192 1.386008 1.384998 24 C 7.898625 7.768212 1.475717 9.252273 9.141094 25 C 4.679802 4.176686 7.309264 5.291813 4.839178 26 C 9.122443 9.132798 2.510164 10.487814 10.500076 27 C 8.070576 7.526662 2.483629 9.377304 8.904965 28 C 10.311116 10.121044 3.780564 11.669253 11.501263 29 C 9.388986 8.691900 3.763270 10.677540 10.058613 30 C 10.432036 9.925722 4.269778 11.757010 11.303149 31 C 11.779574 11.144982 5.705075 13.089559 12.511981 32 H 2.752649 3.847534 4.310248 3.981525 4.817568 33 H 4.137885 4.472831 3.614601 5.461303 5.724951 34 H 2.924115 4.162138 4.691554 4.203936 5.160131 35 H 4.569076 3.833396 4.108222 5.591189 4.990717 36 H 3.382823 3.002421 5.356054 4.169246 3.852659 37 H 4.562527 4.628519 4.322245 5.530364 5.582852 38 H 3.997694 2.875661 4.910854 5.046246 4.189731 39 H 3.350407 1.082991 6.585593 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839015 2.163343 8.900952 3.399592 1.083106 42 H 3.408176 4.635766 7.084790 4.055935 5.149434 43 H 7.571035 8.316347 2.212137 8.915886 9.573277 44 H 5.564337 4.715867 8.036225 6.059584 5.269548 45 H 9.261010 9.534282 2.740454 10.626891 10.874325 46 H 7.292842 6.555299 2.672250 8.557464 7.925299 47 H 11.250934 11.156322 4.655165 12.616701 12.534248 48 H 9.713949 8.762352 4.630497 10.948700 10.096816 21 22 23 24 25 21 C 0.000000 22 C 6.883706 0.000000 23 C 4.793992 8.842631 0.000000 24 C 7.836931 2.538235 9.782029 0.000000 25 C 2.090758 7.714262 5.337643 8.011817 0.000000 26 C 8.962213 3.032469 11.089393 1.400409 9.214454 27 C 7.904819 3.763395 9.719287 1.400180 7.717776 28 C 9.991593 4.412565 12.187477 2.421603 10.032158 29 C 9.051621 4.946521 10.949373 2.421763 8.671737 30 C 10.032924 5.208665 12.125541 2.794253 9.787097 31 C 11.264355 6.620028 13.397124 4.229573 10.866894 32 H 4.832398 4.221648 4.844488 5.693783 5.970314 33 H 3.239833 3.839536 6.111254 4.610118 3.884121 34 H 2.644986 4.512841 5.148841 5.949089 4.135965 35 H 6.342227 4.879195 5.738604 4.915901 6.512685 36 H 6.020577 5.792043 4.340022 6.411941 6.495221 37 H 6.910546 4.657967 5.956824 5.393549 7.551829 38 H 3.706194 5.655079 5.089518 5.584819 3.186868 39 H 4.601334 7.259739 3.369525 7.387667 4.190732 40 H 4.716427 8.514379 2.161246 9.971976 6.020266 41 H 5.589502 9.419024 2.144021 9.810789 5.315651 42 H 1.080335 6.930136 4.875678 8.206695 3.150129 43 H 7.622439 1.079864 9.812704 2.942943 8.518578 44 H 3.134926 8.552275 5.900712 8.602974 1.080376 45 H 9.178660 2.745577 11.343459 2.162023 9.655680 46 H 7.215296 4.024587 8.804392 2.146265 6.909378 47 H 10.891878 5.076195 13.183343 3.404404 10.994681 48 H 9.318837 5.884796 11.090369 3.404816 8.700814 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804432 6.147610 8.073922 7.526062 8.390386 33 H 5.750889 4.818755 6.824248 6.056673 6.956153 34 H 7.015399 6.353395 8.221948 7.663008 8.508029 35 H 6.210144 4.757948 7.160893 5.938385 7.045206 36 H 7.669190 6.419501 8.737469 7.657866 8.733885 37 H 6.493497 5.652946 7.607486 6.899593 7.785979 38 H 6.944183 5.172098 7.784649 6.247506 7.483231 39 H 8.780665 6.968233 9.661195 8.040845 9.333641 40 H 11.149551 10.204536 12.379709 11.532007 12.556108 41 H 11.192505 9.447393 12.121010 10.522484 11.817615 42 H 9.263694 8.440791 10.375431 9.645364 10.549598 43 H 2.930443 4.299414 4.259048 5.300298 5.283871 44 H 9.809229 8.158488 10.519592 8.993226 10.147676 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270183 3.313885 0.000000 34 H 9.872132 2.594751 1.778499 0.000000 35 H 8.294541 3.058488 4.278971 4.728824 0.000000 36 H 10.021394 2.493457 4.742651 4.532192 1.775994 37 H 9.104907 2.475118 4.897099 4.856678 1.774472 38 H 8.649770 4.034890 2.569634 3.478564 3.478438 39 H 10.483977 4.302101 4.508538 4.618768 3.515531 40 H 13.915346 4.512830 6.141361 4.679013 6.467928 41 H 12.962938 5.792885 6.572438 6.160341 5.545485 42 H 11.829369 4.755466 3.633468 2.541232 6.740818 43 H 6.623977 5.157242 4.670343 5.287193 5.937302 44 H 11.132180 6.907458 4.774197 5.187606 7.119974 45 H 4.583851 6.829562 6.007278 7.069171 6.643104 46 H 4.598123 5.586619 4.273119 5.818246 3.955006 47 H 2.675286 8.948472 7.739534 9.080427 8.161413 48 H 2.675750 8.057728 6.506944 8.166073 6.183215 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813987 0.000000 39 H 3.143452 4.684453 2.397746 0.000000 40 H 4.979159 6.186091 6.023264 4.948233 0.000000 41 H 4.515223 6.282289 4.737423 2.494679 4.297680 42 H 6.246848 7.042602 4.523125 5.258038 4.312487 43 H 6.830862 5.624800 6.643529 8.317708 9.353740 44 H 7.182723 8.308132 3.710950 4.566084 6.818803 45 H 7.950122 6.656918 7.497097 9.292704 11.200911 46 H 5.626341 5.096713 4.213138 5.940961 9.436961 47 H 9.706075 8.494142 8.831161 10.722218 13.289948 48 H 7.927371 7.346602 6.302295 8.005928 11.860420 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462236 7.600873 0.000000 44 H 5.546828 4.165933 9.359562 0.000000 45 H 11.636233 9.358133 2.296365 10.332118 0.000000 46 H 8.423880 7.820457 4.765316 7.320214 4.294493 47 H 13.174219 11.229153 4.716386 11.492253 2.455402 48 H 10.457932 10.006273 6.316236 8.899053 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627588 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695208910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273928133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2529 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000504 -0.000003077 -0.000002039 2 9 0.000000339 -0.000002079 -0.000000157 3 9 -0.000000108 0.000001766 0.000000362 4 8 -0.000000229 0.000001341 0.000000645 5 7 0.000000772 -0.000001306 0.000002717 6 7 0.000000230 -0.000000512 -0.000001569 7 7 -0.000000177 0.000000582 0.000003729 8 7 0.000000448 -0.000000581 0.000004803 9 7 -0.000000361 0.000001860 -0.000000325 10 6 0.000000043 0.000000211 -0.000000022 11 6 -0.000000047 -0.000000410 -0.000001649 12 6 0.000000258 -0.000001280 0.000001547 13 6 0.000000059 0.000000652 -0.000000005 14 6 -0.000000243 0.000001134 -0.000002731 15 6 0.000000045 -0.000001020 -0.000001669 16 6 -0.000000109 -0.000000537 -0.000000260 17 6 -0.000000292 0.000002072 0.000000524 18 6 0.000000134 -0.000001435 -0.000001524 19 6 0.000000129 -0.000000180 0.000000103 20 6 -0.000000365 0.000002550 0.000000581 21 6 -0.000000036 -0.000001094 0.000003653 22 6 0.000000417 -0.000002932 -0.000001967 23 6 -0.000000439 0.000001456 0.000000042 24 6 -0.000000048 -0.000000671 -0.000001412 25 6 -0.000000320 0.000000594 0.000005296 26 6 0.000000362 -0.000001655 -0.000001734 27 6 -0.000000148 0.000000889 -0.000000680 28 6 0.000000240 -0.000000946 -0.000001522 29 6 -0.000000385 0.000001511 -0.000000439 30 6 -0.000000197 0.000000544 -0.000000653 31 6 -0.000000049 0.000001233 -0.000000640 32 1 0.000000119 -0.000001203 -0.000001993 33 1 0.000000215 -0.000001336 0.000001477 34 1 0.000000368 -0.000002320 0.000001003 35 1 -0.000000308 0.000002004 -0.000002539 36 1 -0.000000270 0.000001587 -0.000002800 37 1 -0.000000154 0.000000644 -0.000004022 38 1 -0.000000295 0.000001606 0.000001682 39 1 -0.000000522 0.000003012 0.000000663 40 1 0.000000127 -0.000001081 -0.000000262 41 1 -0.000000591 0.000003772 0.000000752 42 1 0.000000457 -0.000002729 0.000003493 43 1 0.000000592 -0.000003882 -0.000002049 44 1 -0.000000102 0.000001378 0.000005987 45 1 0.000000403 -0.000002811 -0.000002272 46 1 -0.000000240 0.000001559 -0.000000342 47 1 0.000000198 -0.000001631 -0.000001852 48 1 -0.000000425 0.000002754 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005987 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000093 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 79 110 174 DE= -3.59D-11 DEPred=-3.29D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00314 0.00321 0.00462 0.00611 Eigenvalues --- 0.00820 0.01081 0.01258 0.01498 0.01645 Eigenvalues --- 0.01856 0.01983 0.01996 0.02099 0.02125 Eigenvalues --- 0.02151 0.02174 0.02195 0.02205 0.02212 Eigenvalues --- 0.02216 0.02231 0.02252 0.02258 0.02280 Eigenvalues --- 0.02286 0.02306 0.02318 0.02410 0.02504 Eigenvalues --- 0.02559 0.02777 0.03553 0.04130 0.04197 Eigenvalues --- 0.05005 0.05227 0.05453 0.05616 0.05634 Eigenvalues --- 0.05712 0.05981 0.06566 0.06988 0.07100 Eigenvalues --- 0.07868 0.08664 0.08925 0.09346 0.12507 Eigenvalues --- 0.14571 0.15150 0.15389 0.15878 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16020 Eigenvalues --- 0.16035 0.16155 0.16178 0.16451 0.17148 Eigenvalues --- 0.18023 0.19567 0.22009 0.22112 0.22257 Eigenvalues --- 0.22882 0.23076 0.23296 0.24069 0.24252 Eigenvalues --- 0.24594 0.24891 0.24951 0.25116 0.25232 Eigenvalues --- 0.25789 0.25969 0.26764 0.27365 0.27830 Eigenvalues --- 0.29026 0.29619 0.30146 0.31332 0.32305 Eigenvalues --- 0.32875 0.33665 0.33869 0.34516 0.34540 Eigenvalues --- 0.34607 0.34703 0.34719 0.35147 0.35438 Eigenvalues --- 0.35496 0.35510 0.35544 0.35656 0.35685 Eigenvalues --- 0.35760 0.35826 0.36080 0.36334 0.36492 Eigenvalues --- 0.36559 0.40895 0.42113 0.42689 0.43110 Eigenvalues --- 0.43631 0.44328 0.44619 0.46091 0.46736 Eigenvalues --- 0.46780 0.47560 0.47655 0.47848 0.48291 Eigenvalues --- 0.48791 0.49428 0.49764 0.50796 0.52336 Eigenvalues --- 0.52641 0.53691 0.55137 0.56483 0.61360 Eigenvalues --- 0.65192 0.65936 1.29069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.81729343D-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= 2.33821963D-03 Quartic linear search produced a step of -0.23593. Iteration 1 RMS(Cart)= 0.00004197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 0.00000 1.87548 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 -0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 0.00000 1.89810 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09110 -0.00000 -0.00000 0.00000 0.00000 2.09110 A45 2.00366 0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 0.00000 0.00000 -0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 -0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 -0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 0.00000 -0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00539 D4 3.12244 -0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 -0.00000 0.00002 0.00001 -2.84101 D6 -0.75540 -0.00000 -0.00000 0.00001 0.00001 -0.75539 D7 1.35833 0.00000 -0.00000 0.00002 0.00001 1.35834 D8 3.03714 0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 0.00000 -0.00000 0.00000 0.00000 0.01016 D10 -1.02875 0.00000 0.00000 -0.00001 -0.00001 -1.02876 D11 1.05701 0.00000 0.00000 -0.00001 -0.00001 1.05700 D12 3.12070 -0.00000 0.00000 -0.00001 -0.00001 3.12069 D13 1.97175 0.00000 0.00000 -0.00001 -0.00001 1.97174 D14 -2.22568 0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16199 0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 -0.00000 0.00000 0.00000 -3.02863 D19 0.11915 -0.00000 -0.00000 0.00000 0.00000 0.11915 D20 -0.00626 -0.00000 -0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 0.00000 0.00001 -3.12645 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 -0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 -0.00000 0.00000 0.00000 1.25301 D32 -2.98440 0.00000 0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81768 0.00000 -0.00000 0.00000 0.00000 -0.81768 D35 1.22810 0.00000 0.00000 0.00000 0.00000 1.22810 D36 1.17815 -0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93423 -0.00000 -0.00000 0.00000 0.00000 -2.93423 D38 -0.88845 -0.00000 -0.00000 0.00000 0.00000 -0.88845 D39 1.23165 0.00000 0.00000 -0.00001 -0.00001 1.23164 D40 -0.85244 0.00000 0.00000 -0.00001 -0.00001 -0.85245 D41 -2.95949 0.00000 0.00000 -0.00001 -0.00000 -2.95949 D42 -2.99692 -0.00000 -0.00000 -0.00000 -0.00000 -2.99693 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 -0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00001 -0.00001 -0.88696 D46 -2.97105 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0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 -0.00000 -0.00001 3.13046 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92710 0.00000 0.00001 -0.00001 0.00000 -2.92710 D90 0.21616 0.00000 0.00001 -0.00001 0.00000 0.21616 D91 0.22934 0.00000 0.00001 -0.00001 0.00000 0.22935 D92 -2.91058 0.00000 0.00001 -0.00000 0.00001 -2.91057 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 -0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 -0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.810503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705630 2.595674 2 9 0 -3.549852 -0.990104 1.769184 3 9 0 -6.992523 -0.954735 -1.395847 4 8 0 -0.814895 0.233551 -1.268234 5 7 0 -2.115168 2.018405 0.699860 6 7 0 1.554666 -1.054372 0.250368 7 7 0 -1.846311 2.725098 -0.422597 8 7 0 -3.654735 3.571716 0.625197 9 7 0 8.629433 0.996742 -1.668643 10 6 0 -1.513359 -0.223602 -0.136435 11 6 0 -0.879292 -1.582903 0.286749 12 6 0 -1.363320 0.816513 1.001526 13 6 0 -2.998601 -0.432837 -0.467599 14 6 0 -0.818279 -2.562453 -0.889763 15 6 0 0.488370 -1.411276 0.896977 16 6 0 -3.943179 -0.800814 0.488963 17 6 0 -3.470813 -0.251734 -1.767515 18 6 0 2.657442 -0.986002 1.075779 19 6 0 -5.286573 -0.982285 0.210872 20 6 0 -4.810235 -0.423492 -2.099721 21 6 0 -3.199218 2.529251 1.301036 22 6 0 2.415495 -1.303272 2.383769 23 6 0 -5.696070 -0.785833 -1.098608 24 6 0 3.952175 -0.574306 0.499662 25 6 0 -2.796529 3.644119 -0.421224 26 6 0 5.150534 -0.725528 1.208333 27 6 0 3.987658 -0.017207 -0.784427 28 6 0 6.355395 -0.321142 0.656531 29 6 0 5.187253 0.388672 -1.347549 30 6 0 6.376796 0.239243 -0.626036 31 6 0 7.622595 0.657936 -1.202948 32 1 0 -1.531828 -1.999895 1.058750 33 1 0 -0.308611 1.079662 1.101999 34 1 0 -1.729284 0.428595 1.951034 35 1 0 -0.158136 -2.178197 -1.668067 36 1 0 -1.813842 -2.714029 -1.313553 37 1 0 -0.436568 -3.528326 -0.550759 38 1 0 -1.009694 1.181027 -1.368067 39 1 0 -2.757264 0.025007 -2.533760 40 1 0 -5.983813 -1.264624 0.989201 41 1 0 -5.164397 -0.280491 -3.113249 42 1 0 -3.607885 2.119718 2.213395 43 1 0 3.100211 -1.310195 3.218768 44 1 0 -2.865041 4.390446 -1.199371 45 1 0 5.151559 -1.173669 2.195712 46 1 0 3.060921 0.095282 -1.334396 47 1 0 7.278846 -0.442946 1.210980 48 1 0 5.206557 0.821733 -2.341178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752904 4.676608 0.000000 4 O 4.601487 4.266525 6.292169 0.000000 5 N 5.072961 3.500414 6.084418 2.958007 0.000000 6 N 2.560173 5.326071 8.704848 3.095112 4.807461 7 N 5.961496 4.637746 6.400928 2.826080 1.353370 8 N 7.157650 4.704244 5.976137 4.774214 2.188291 9 N 9.348760 12.810199 15.745735 9.483571 11.049889 10 C 3.851438 2.892440 5.669383 1.406347 2.467419 11 C 2.834922 3.111417 6.371602 2.391992 3.829813 12 C 3.662689 2.938381 6.369665 2.406746 1.449421 13 C 5.013811 2.370152 4.133453 2.419434 2.855171 14 C 3.921296 4.123563 6.400169 2.821505 5.019271 15 C 1.745436 4.152754 7.837680 3.015311 4.310449 16 C 5.233193 1.352592 3.588132 3.734142 3.366616 17 C 6.249764 3.613817 3.610372 2.745667 3.616523 18 C 2.534640 6.245904 9.961512 4.363351 5.652042 19 C 6.540929 2.333366 2.343623 4.864352 4.393297 20 C 7.397930 4.108290 2.353728 4.133500 4.589543 21 C 5.940851 3.567628 5.813820 4.190034 1.340725 22 C 1.715844 6.005093 10.144840 5.112179 5.864809 23 C 7.495839 3.587786 1.340772 4.989367 4.890920 24 C 3.982047 7.620038 11.114139 5.148111 6.601127 25 C 7.097715 5.180869 6.301247 4.034386 2.089026 26 C 4.706724 8.722458 12.421277 6.529898 7.783196 27 C 4.968614 8.017576 11.037082 4.833370 6.602371 28 C 6.080644 9.989966 13.519637 7.444828 8.787820 29 C 6.287030 9.378276 12.253735 6.004676 7.757143 30 C 6.760105 10.285267 13.444586 7.220310 8.777065 31 C 8.191297 11.677893 14.705087 8.448408 10.014768 32 H 2.775937 2.365759 6.077548 3.304109 4.076251 33 H 3.336616 3.903166 7.419749 2.567144 2.075234 34 H 3.342460 2.315220 6.388810 3.352289 2.059572 35 H 4.387212 4.972926 6.948367 2.531349 5.200818 36 H 4.788400 3.935596 5.469975 3.112584 5.151753 37 H 3.828374 4.638668 7.093524 3.848327 5.928572 38 H 5.213388 4.583509 6.352676 0.972432 2.489899 39 H 6.456348 4.491544 4.493568 2.327626 3.852560 40 H 6.947507 2.570584 2.608061 5.835945 5.082166 41 H 8.350644 5.191191 2.597329 4.752524 5.396529 42 H 5.819507 3.141924 5.825346 4.845633 2.128205 43 H 2.452852 6.813742 11.103346 6.151780 6.680168 44 H 8.044424 6.183171 6.756158 4.635474 3.129852 45 H 4.440707 8.713792 12.665936 7.041148 8.076646 46 H 4.896767 7.383264 10.108315 3.878846 5.884598 47 H 6.781884 10.856872 14.516523 8.491925 9.724556 48 H 7.107951 9.841368 12.363941 6.144514 8.017954 6 7 8 9 10 6 N 0.000000 7 N 5.128735 0.000000 8 N 6.977037 2.255001 0.000000 9 N 7.611965 10.690232 12.759035 0.000000 10 C 3.201964 2.981205 4.423801 10.330205 0.000000 11 C 2.490948 4.471820 5.864105 10.044600 1.558468 12 C 3.546701 2.429836 3.603241 10.344921 1.548969 13 C 4.651238 3.361897 4.202519 11.776985 1.536031 14 C 3.033986 5.406782 6.925938 10.125896 2.553598 15 C 1.297101 4.929666 6.486092 8.868927 2.546651 16 C 5.508858 4.202363 4.384151 12.882432 2.574553 17 C 5.474625 3.648197 4.514163 12.164885 2.548105 18 C 1.379164 6.025047 7.798679 6.864970 4.409796 19 C 6.841732 5.097193 4.855254 14.181126 3.864371 20 C 6.814168 4.638018 4.972128 13.521375 3.842374 21 C 6.045302 2.199915 1.323248 12.291646 3.533645 22 C 2.313953 6.501265 7.981590 7.766926 4.790930 23 C 7.380042 5.253976 5.111437 14.447233 4.328620 24 C 2.457776 6.734915 8.664314 5.389479 5.513590 25 C 6.438925 1.321936 1.355270 11.794799 4.084960 26 C 3.735787 7.970107 9.815249 4.831764 6.816730 27 C 2.840065 6.456497 8.559999 4.832805 5.542895 28 C 4.873355 8.815446 10.740485 3.509203 7.909209 29 C 4.222725 7.468966 9.602305 3.510192 6.836657 30 C 5.068971 8.593042 10.644368 2.595228 7.918869 31 C 6.470231 9.723287 11.790267 1.159907 9.240142 32 H 3.327753 4.961739 5.978090 10.939366 2.141034 33 H 2.958239 2.719627 4.199311 9.357990 2.164170 34 H 3.984443 3.304807 3.917194 10.987624 2.197615 35 H 2.806611 5.333238 7.109624 9.343533 2.828951 36 H 4.067819 5.511711 6.830683 11.088638 2.770942 37 H 3.275250 6.411639 7.883531 10.194032 3.500334 38 H 3.767265 1.994492 4.084696 9.645573 1.934833 39 H 5.244918 3.546454 4.833592 11.460784 2.712245 40 H 7.577515 5.918613 5.380269 15.024143 4.726070 41 H 7.553716 5.223301 5.576250 13.927956 4.711129 42 H 6.370263 3.227705 2.152409 12.887329 3.924269 43 H 3.356420 7.349232 8.728629 7.731821 5.807159 44 H 7.161117 2.101088 2.150113 11.994181 4.924055 45 H 4.090994 8.427699 10.126006 5.633785 7.124792 46 H 2.470220 5.641652 7.811890 5.650901 4.739286 47 H 5.836339 9.796611 11.662069 3.491277 8.897556 48 H 4.855121 7.552927 9.740857 3.492708 7.149188 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507426 2.898747 3.870191 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843079 4.491967 17 C 3.564827 3.640091 1.394835 3.625715 4.911129 18 C 3.672513 4.406938 5.888873 4.292923 2.217589 19 C 4.448665 4.387792 2.448884 4.865591 5.831358 20 C 4.742550 4.799642 2.438428 4.687736 6.166939 21 C 4.829146 2.528577 3.455762 6.032738 5.411962 22 C 3.915522 4.547915 6.180646 4.770622 2.436396 23 C 5.075025 5.074524 2.792690 5.195463 6.528463 24 C 4.940210 5.517312 7.019180 5.351678 3.585572 25 C 5.612377 3.474717 4.082225 6.531044 6.171324 26 C 6.159807 6.697086 8.324831 6.588097 4.722602 27 C 5.223603 5.702428 7.005779 5.439339 4.124993 28 C 7.353195 7.809727 9.421962 7.673075 5.972285 29 C 6.584908 6.972174 8.273899 6.707095 5.509739 30 C 7.536857 7.930422 9.400791 7.725811 6.302170 31 C 8.917547 9.253730 10.702352 9.039764 7.719359 32 H 1.093467 2.822025 2.633787 2.149959 2.110413 33 H 2.842457 1.091674 3.462273 4.182329 2.623354 34 H 2.745625 1.089025 2.864091 4.224503 3.068249 35 H 2.166967 4.188971 3.543394 1.090504 2.754195 36 H 2.171127 4.245855 2.706128 1.092575 3.447287 37 H 2.163814 4.705962 4.019076 1.092491 2.726417 38 H 3.224086 2.423405 2.714986 3.778764 3.754285 39 H 3.750656 3.881727 2.129997 3.627305 4.936295 40 H 5.162448 5.067567 3.424270 5.647797 6.474501 41 H 5.623023 5.708150 3.422477 5.388876 7.022419 42 H 4.986641 2.864444 3.751599 6.271699 5.565984 43 H 4.950510 5.418686 7.180150 5.814012 3.496090 44 H 6.467817 4.457815 4.880307 7.254509 7.021398 45 H 6.338989 6.915964 8.606228 6.862058 4.846494 46 H 4.579268 5.054761 6.143944 4.723287 3.723810 47 H 8.289085 8.735968 10.413628 8.629534 6.866355 48 H 7.051655 7.371363 8.509340 7.061018 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629242 6.795512 0.000000 19 C 1.383825 2.782931 7.990960 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507460 4.150138 6.834341 4.228049 4.783223 22 C 6.653983 7.279252 1.367493 8.009142 8.549086 23 C 2.365001 2.384211 8.634187 1.386008 1.384998 24 C 7.898610 7.768198 1.475716 9.252260 9.141082 25 C 4.679816 4.176700 7.309230 5.291831 4.839197 26 C 9.122433 9.132786 2.510165 10.487805 10.500065 27 C 8.070548 7.526637 2.483628 9.377279 8.904942 28 C 10.311100 10.121026 3.780564 11.669239 11.501247 29 C 9.388954 8.691870 3.763269 10.677511 10.058586 30 C 10.432010 9.925696 4.269777 11.756986 11.303125 31 C 11.779544 11.144951 5.705075 13.089531 12.511953 32 H 2.752648 3.847532 4.310250 3.981524 4.817565 33 H 4.137885 4.472834 3.614572 5.461303 5.724954 34 H 2.924112 4.162136 4.691537 4.203933 5.160129 35 H 4.569082 3.833403 4.108223 5.591196 4.990725 36 H 3.382829 3.002421 5.356058 4.169253 3.852660 37 H 4.562528 4.628520 4.322260 5.530366 5.582852 38 H 3.997698 2.875668 4.910833 5.046252 4.189739 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646179 1.082430 3.409725 41 H 3.839015 2.163343 8.900948 3.399592 1.083106 42 H 3.408166 4.635753 7.084771 4.055923 5.149421 43 H 7.571040 8.316352 2.212137 8.915890 9.573282 44 H 5.564354 4.715886 8.036188 6.059608 5.269574 45 H 9.261008 9.534277 2.740454 10.626891 10.874321 46 H 7.292808 6.555270 2.672249 8.557433 7.925272 47 H 11.250922 11.156306 4.655166 12.616690 12.534233 48 H 9.713910 8.762316 4.630496 10.948663 10.096782 21 22 23 24 25 21 C 0.000000 22 C 6.883716 0.000000 23 C 4.793990 8.842634 0.000000 24 C 7.836881 2.538235 9.782016 0.000000 25 C 2.090758 7.714263 5.337664 8.011751 0.000000 26 C 8.962173 3.032471 11.089384 1.400410 9.214396 27 C 7.904733 3.763394 9.719264 1.400180 7.717670 28 C 9.991534 4.412567 12.187462 2.421603 10.032077 29 C 9.051519 4.946520 10.949345 2.421763 8.671609 30 C 10.032836 5.208665 12.125518 2.794252 9.786983 31 C 11.264254 6.620029 13.397096 4.229573 10.866763 32 H 4.832397 4.221649 4.844486 5.693784 5.970317 33 H 3.239835 3.839540 6.111256 4.610068 3.884119 34 H 2.644987 4.512850 5.148839 5.949057 4.135966 35 H 6.342225 4.879185 5.738612 4.915911 6.512687 36 H 6.020576 5.792039 4.340027 6.411951 6.495227 37 H 6.910544 4.657959 5.956825 5.393578 7.551832 38 H 3.706189 5.655081 5.089525 5.584779 3.186866 39 H 4.601328 7.259742 3.369525 7.387652 4.190742 40 H 4.716429 8.514381 2.161246 9.971963 6.020285 41 H 5.589499 9.419026 2.144021 9.810777 5.315672 42 H 1.080335 6.930151 4.875664 8.206653 3.150129 43 H 7.622457 1.079864 9.812708 2.942943 8.518586 44 H 3.134926 8.552274 5.900741 8.602902 1.080376 45 H 9.178646 2.745580 11.343457 2.162023 9.655648 46 H 7.215196 4.024585 8.804365 2.146265 6.909258 47 H 10.891827 5.076198 13.183331 3.404404 10.994607 48 H 9.318713 5.884795 11.090335 3.404816 8.700660 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147608 8.073926 7.526060 8.390386 33 H 5.750851 4.818678 6.824198 6.056590 6.956083 34 H 7.015376 6.353339 8.221915 7.662946 8.507978 35 H 6.210145 4.757973 7.160900 5.938412 7.045224 36 H 7.669197 6.419519 8.737480 7.657887 8.733902 37 H 6.493519 5.652994 7.607518 6.899646 7.786024 38 H 6.944149 5.172034 7.784603 6.247432 7.483168 39 H 8.780651 6.968208 9.661176 8.040815 9.333615 40 H 11.149544 10.204511 12.379696 11.531978 12.556085 41 H 11.192495 9.447373 12.120994 10.522459 11.817593 42 H 9.263664 8.440714 10.375383 9.645273 10.549522 43 H 2.930446 4.299413 4.259050 5.300297 5.283871 44 H 9.809163 8.158374 10.519500 8.993086 10.147549 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270107 3.313881 0.000000 34 H 9.872074 2.594750 1.778499 0.000000 35 H 8.294562 3.058488 4.278966 4.728823 0.000000 36 H 10.021413 2.493459 4.742647 4.532192 1.775994 37 H 9.104958 2.475118 4.897094 4.856677 1.774472 38 H 8.649700 4.034889 2.569633 3.478562 3.478438 39 H 10.483947 4.302098 4.508540 4.618766 3.515536 40 H 13.915319 4.512829 6.141361 4.679010 6.467936 41 H 12.962911 5.792882 6.572441 6.160339 5.545492 42 H 11.829281 4.755463 3.633473 2.541234 6.740814 43 H 6.623978 5.157243 4.670353 5.287208 5.937290 44 H 11.132033 6.907462 4.774194 5.187606 7.119977 45 H 4.583851 6.829568 6.007260 7.069167 6.643096 46 H 4.598123 5.586614 4.273028 5.818180 3.955044 47 H 2.675286 8.948477 7.739491 9.080401 8.161416 48 H 2.675750 8.057725 6.506849 8.165999 6.183251 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813987 0.000000 39 H 3.143448 4.684453 2.397753 0.000000 40 H 4.979168 6.186093 6.023270 4.948234 0.000000 41 H 4.515222 6.282289 4.737431 2.494680 4.297680 42 H 6.246844 7.042598 4.523119 5.258026 4.312477 43 H 6.830856 5.624788 6.643535 8.317713 9.353744 44 H 7.182731 8.308136 3.710949 4.566100 6.818827 45 H 7.950123 6.656927 7.497076 9.292696 11.200913 46 H 5.626364 5.096769 4.213061 5.940933 9.436930 47 H 9.706083 8.494169 8.831119 10.722200 13.289938 48 H 7.927397 7.346665 6.302207 8.005892 11.860383 41 42 43 44 45 41 H 0.000000 42 H 6.046228 0.000000 43 H 10.462241 7.600896 0.000000 44 H 5.546857 4.165933 9.359567 0.000000 45 H 11.636227 9.358128 2.296369 10.332078 0.000000 46 H 8.423858 7.820366 4.765314 7.320088 4.294493 47 H 13.174204 11.229114 4.716389 11.492168 2.455403 48 H 10.457901 10.006163 6.316235 8.898884 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833513 0.0627594 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2708177779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2286896935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000002 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000487 -0.000003112 -0.000002107 2 9 0.000000341 -0.000002105 -0.000000508 3 9 -0.000000228 0.000001772 0.000000336 4 8 -0.000000181 0.000001606 0.000000693 5 7 -0.000000071 -0.000000721 0.000002789 6 7 -0.000000042 -0.000000570 -0.000001492 7 7 0.000000069 0.000000467 0.000003742 8 7 0.000000124 -0.000000861 0.000005330 9 7 -0.000000345 0.000001735 -0.000000298 10 6 -0.000000050 0.000000142 0.000000165 11 6 -0.000000002 -0.000000417 -0.000001723 12 6 0.000000222 -0.000001173 0.000001530 13 6 -0.000000048 0.000000696 0.000000188 14 6 -0.000000172 0.000001124 -0.000002776 15 6 0.000000318 -0.000001082 -0.000001641 16 6 -0.000000092 -0.000000497 0.000000024 17 6 -0.000000195 0.000002023 0.000000536 18 6 0.000000094 -0.000001452 -0.000001766 19 6 0.000000241 -0.000000206 -0.000000002 20 6 -0.000000573 0.000002576 0.000000513 21 6 0.000000370 -0.000001569 0.000003936 22 6 0.000000388 -0.000002831 -0.000001725 23 6 -0.000000273 0.000001388 0.000000189 24 6 0.000000279 -0.000000639 -0.000001255 25 6 0.000000140 0.000000500 0.000004778 26 6 0.000000167 -0.000001713 -0.000001780 27 6 -0.000000155 0.000000941 -0.000000605 28 6 0.000000056 -0.000000974 -0.000001339 29 6 -0.000000266 0.000001489 -0.000000528 30 6 -0.000000244 0.000000603 -0.000000871 31 6 -0.000000006 0.000001354 -0.000000696 32 1 0.000000122 -0.000001305 -0.000001999 33 1 0.000000210 -0.000001320 0.000001449 34 1 0.000000416 -0.000002330 0.000000902 35 1 -0.000000372 0.000001977 -0.000002465 36 1 -0.000000307 0.000001562 -0.000002799 37 1 -0.000000154 0.000000662 -0.000004035 38 1 -0.000000314 0.000001616 0.000001611 39 1 -0.000000505 0.000003112 0.000000600 40 1 0.000000159 -0.000001115 -0.000000304 41 1 -0.000000575 0.000003834 0.000000753 42 1 0.000000513 -0.000002595 0.000003217 43 1 0.000000596 -0.000003914 -0.000002032 44 1 -0.000000148 0.000001511 0.000005856 45 1 0.000000399 -0.000002690 -0.000002313 46 1 -0.000000264 0.000001465 -0.000000389 47 1 0.000000276 -0.000001576 -0.000001786 48 1 -0.000000404 0.000002613 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001626 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 0.000000067 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 110 175 DE= 8.41D-11 DEPred=-1.81D-11 R=-4.65D+00 Trust test=-4.65D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00313 0.00363 0.00448 0.00500 Eigenvalues --- 0.00714 0.01081 0.01255 0.01498 0.01622 Eigenvalues --- 0.01856 0.01980 0.02007 0.02099 0.02123 Eigenvalues --- 0.02151 0.02173 0.02196 0.02205 0.02212 Eigenvalues --- 0.02216 0.02231 0.02250 0.02258 0.02279 Eigenvalues --- 0.02285 0.02293 0.02315 0.02418 0.02505 Eigenvalues --- 0.02559 0.02769 0.03534 0.04132 0.04241 Eigenvalues --- 0.05004 0.05236 0.05461 0.05617 0.05643 Eigenvalues --- 0.05718 0.05984 0.06578 0.06951 0.07101 Eigenvalues --- 0.07874 0.08673 0.08936 0.09347 0.12517 Eigenvalues --- 0.14583 0.15245 0.15395 0.15878 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16020 Eigenvalues --- 0.16035 0.16158 0.16178 0.16447 0.17147 Eigenvalues --- 0.18012 0.19599 0.22014 0.22111 0.22382 Eigenvalues --- 0.22891 0.23082 0.23295 0.24074 0.24266 Eigenvalues --- 0.24597 0.24882 0.24957 0.25133 0.25258 Eigenvalues --- 0.25820 0.25967 0.26766 0.27383 0.27838 Eigenvalues --- 0.29027 0.29619 0.30150 0.31355 0.32303 Eigenvalues --- 0.32905 0.33701 0.33887 0.34520 0.34540 Eigenvalues --- 0.34621 0.34716 0.34731 0.35189 0.35440 Eigenvalues --- 0.35497 0.35532 0.35579 0.35671 0.35683 Eigenvalues --- 0.35769 0.35836 0.36093 0.36355 0.36554 Eigenvalues --- 0.36597 0.40895 0.42138 0.42690 0.43103 Eigenvalues --- 0.43639 0.44301 0.44931 0.46092 0.46745 Eigenvalues --- 0.46843 0.47604 0.47654 0.47849 0.48425 Eigenvalues --- 0.48726 0.49430 0.49793 0.50868 0.52336 Eigenvalues --- 0.52641 0.53697 0.55122 0.56524 0.61341 Eigenvalues --- 0.65204 0.65948 1.29112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.07074347D-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: 0.61607 0.38393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89810 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 0.00000 1.89239 A36 1.98575 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.926046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705542 2.595687 2 9 0 -3.549862 -0.990115 1.769175 3 9 0 -6.992509 -0.954772 -1.395882 4 8 0 -0.814896 0.233587 -1.268216 5 7 0 -2.115208 2.018407 0.699884 6 7 0 1.554678 -1.054369 0.250364 7 7 0 -1.846364 2.725108 -0.422571 8 7 0 -3.654791 3.571703 0.625237 9 7 0 8.629472 0.996644 -1.668666 10 6 0 -1.513363 -0.223584 -0.136426 11 6 0 -0.879283 -1.582882 0.286749 12 6 0 -1.363344 0.816524 1.001543 13 6 0 -2.998600 -0.432834 -0.467602 14 6 0 -0.818259 -2.562422 -0.889770 15 6 0 0.488377 -1.411245 0.896979 16 6 0 -3.943182 -0.800824 0.488951 17 6 0 -3.470805 -0.251732 -1.767521 18 6 0 2.657450 -0.985976 1.075778 19 6 0 -5.286571 -0.982309 0.210850 20 6 0 -4.810222 -0.423504 -2.099738 21 6 0 -3.199260 2.529240 1.301069 22 6 0 2.415494 -1.303197 2.383779 23 6 0 -5.696060 -0.785857 -1.098633 24 6 0 3.952189 -0.574306 0.499656 25 6 0 -2.796591 3.644119 -0.421189 26 6 0 5.150546 -0.725542 1.208328 27 6 0 3.987680 -0.017218 -0.784438 28 6 0 6.355413 -0.321180 0.656521 29 6 0 5.187282 0.388635 -1.347565 30 6 0 6.376823 0.239193 -0.626051 31 6 0 7.622629 0.657859 -1.202968 32 1 0 -1.531815 -1.999887 1.058747 33 1 0 -0.308640 1.079688 1.102022 34 1 0 -1.729305 0.428595 1.951048 35 1 0 -0.158124 -2.178152 -1.668073 36 1 0 -1.813821 -2.714009 -1.313559 37 1 0 -0.436534 -3.528292 -0.550774 38 1 0 -1.009715 1.181059 -1.368049 39 1 0 -2.757253 0.025019 -2.533760 40 1 0 -5.983814 -1.264659 0.989172 41 1 0 -5.164378 -0.280503 -3.113268 42 1 0 -3.607919 2.119697 2.213427 43 1 0 3.100205 -1.310092 3.218782 44 1 0 -2.865115 4.390449 -1.199333 45 1 0 5.151563 -1.173675 2.195710 46 1 0 3.060944 0.095279 -1.334408 47 1 0 7.278863 -0.442994 1.210971 48 1 0 5.206593 0.821686 -2.341198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601460 4.266524 6.292170 0.000000 5 N 5.072915 3.500403 6.084414 2.958007 0.000000 6 N 2.560173 5.326091 8.704852 3.095124 4.807502 7 N 5.961453 4.637730 6.400911 2.826078 1.353370 8 N 7.157600 4.704231 5.976141 4.774220 2.188291 9 N 9.348759 12.810236 15.745753 9.483602 11.049985 10 C 3.851414 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111422 6.371601 2.391991 3.829813 12 C 3.662645 2.938378 6.369666 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921317 4.123565 6.400160 2.821507 5.019270 15 C 1.745436 4.152764 7.837681 3.015305 4.310454 16 C 5.233185 1.352592 3.588132 3.734142 3.366607 17 C 6.249749 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245921 9.961515 4.363350 5.652068 19 C 6.540925 2.333366 2.343623 4.864352 4.393290 20 C 7.397919 4.108290 2.353728 4.133501 4.589544 21 C 5.940801 3.567619 5.813830 4.190040 1.340725 22 C 1.715843 6.005100 10.144839 5.112161 5.864794 23 C 7.495833 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620062 11.114146 5.148122 6.601179 25 C 7.097669 5.180853 6.301234 4.034390 2.089026 26 C 4.706722 8.722479 12.421282 6.529908 7.783248 27 C 4.968613 8.017606 11.037094 4.833392 6.602441 28 C 6.080643 9.989992 13.519646 7.444844 8.787887 29 C 6.287029 9.378310 12.253750 6.004704 7.757226 30 C 6.760103 10.285299 13.444599 7.220334 8.777146 31 C 8.191296 11.677928 14.705103 8.448437 10.014859 32 H 2.775941 2.365768 6.077553 3.304109 4.076250 33 H 3.336568 3.903166 7.419749 2.567140 2.075234 34 H 3.342416 2.315220 6.388815 3.352288 2.059571 35 H 4.387233 4.972925 6.948350 2.531347 5.200817 36 H 4.788417 3.935593 5.469964 3.112593 5.151751 37 H 3.828412 4.638676 7.093520 3.848327 5.928571 38 H 5.213359 4.583505 6.352667 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327629 3.852567 40 H 6.947507 2.570584 2.608060 5.835945 5.082157 41 H 8.350633 5.191191 2.597329 4.752526 5.396532 42 H 5.819456 3.141920 5.825369 4.845640 2.128205 43 H 2.452852 6.813746 11.103345 6.151757 6.680141 44 H 8.044379 6.183154 6.756139 4.635477 3.129851 45 H 4.440706 8.713807 12.665937 7.041151 8.076686 46 H 4.896767 7.383296 10.108329 3.878872 5.884668 47 H 6.781883 10.856897 14.516531 8.491941 9.724622 48 H 7.107951 9.841407 12.363960 6.144548 8.018047 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977079 2.255001 0.000000 9 N 7.611967 10.690345 12.759155 0.000000 10 C 3.201982 2.981201 4.423804 10.330239 0.000000 11 C 2.490947 4.471819 5.864108 10.044602 1.558469 12 C 3.546740 2.429836 3.603241 10.344991 1.548969 13 C 4.651249 3.361886 4.202522 11.777013 1.536031 14 C 3.033968 5.406779 6.925940 10.125871 2.553598 15 C 1.297101 4.929670 6.486097 8.868929 2.546650 16 C 5.508872 4.202347 4.384146 12.882462 2.574553 17 C 5.474629 3.648188 4.514177 12.164905 2.548105 18 C 1.379164 6.025075 7.798705 6.864970 4.409803 19 C 6.841743 5.097175 4.855250 14.181153 3.864371 20 C 6.814171 4.638007 4.972141 13.521391 3.842374 21 C 6.045342 2.199915 1.323248 12.291749 3.533649 22 C 2.313953 6.501252 7.981571 7.766924 4.790920 23 C 7.380047 5.253961 5.111442 14.447253 4.328620 24 C 2.457777 6.734973 8.664370 5.389479 5.513608 25 C 6.438968 1.321936 1.355270 11.794925 4.084960 26 C 3.735785 7.970168 9.815308 4.831764 6.816745 27 C 2.840070 6.456576 8.560076 4.832805 5.542923 28 C 4.873354 8.815524 10.740563 3.509203 7.909231 29 C 4.222730 7.469063 9.602401 3.510193 6.836689 30 C 5.068973 8.593136 10.644464 2.595228 7.918897 31 C 6.470234 9.723393 11.790378 1.159907 9.240174 32 H 3.327751 4.961736 5.978091 10.939366 2.141034 33 H 2.958289 2.719630 4.199308 9.358069 2.164170 34 H 3.984477 3.304806 3.917192 10.987688 2.197616 35 H 2.806596 5.333234 7.109625 9.343510 2.828948 36 H 4.067806 5.511707 6.830686 11.088617 2.770944 37 H 3.275217 6.411636 7.883534 10.193979 3.500334 38 H 3.767294 1.994492 4.084702 9.645637 1.934833 39 H 5.244919 3.546452 4.833612 11.460801 2.712246 40 H 7.577528 5.918594 5.380259 15.024171 4.726070 41 H 7.553714 5.223291 5.576268 13.927967 4.711129 42 H 6.370299 3.227705 2.152409 12.887421 3.924275 43 H 3.356420 7.349207 8.728595 7.731816 5.807145 44 H 7.161161 2.101088 2.150113 11.994320 4.924054 45 H 4.090989 8.427746 10.126049 5.633786 7.124800 46 H 2.470228 5.641731 7.811967 5.650902 4.739317 47 H 5.836338 9.796688 11.662146 3.491277 8.897576 48 H 4.855127 7.553035 9.740967 3.492708 7.149225 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843077 4.491972 17 C 3.564823 3.640093 1.394835 3.625704 4.911125 18 C 3.672512 4.406960 5.888878 4.292915 2.217589 19 C 4.448666 4.387791 2.448884 4.865586 5.831362 20 C 4.742547 4.799644 2.438428 4.687725 6.166936 21 C 4.829149 2.528577 3.455769 6.032741 5.411966 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075024 5.074524 2.792690 5.195455 6.528464 24 C 4.940211 5.517354 7.019193 5.351662 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159804 6.697126 8.324843 6.588078 4.722600 27 C 5.223608 5.702483 7.005800 5.439321 4.124997 28 C 7.353193 7.809777 9.421978 7.673054 5.972283 29 C 6.584913 6.972238 8.273923 6.707074 5.509742 30 C 7.536859 7.930483 9.400813 7.725788 6.302171 31 C 8.917549 9.253797 10.702377 9.039740 7.719360 32 H 1.093468 2.822025 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864094 4.224504 3.068255 35 H 2.166967 4.188972 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754287 39 H 3.750652 3.881731 2.129997 3.627293 4.936288 40 H 5.162451 5.067565 3.424270 5.647793 6.474507 41 H 5.623019 5.708153 3.422477 5.388863 7.022414 42 H 4.986645 2.864444 3.751613 6.271704 5.565988 43 H 4.950511 5.418663 7.180141 5.814025 3.496090 44 H 6.467817 4.457815 4.880298 7.254507 7.021402 45 H 6.338982 6.915992 8.606233 6.862040 4.846488 46 H 4.579276 5.054818 6.143967 4.723272 3.723816 47 H 8.289082 8.736016 10.413643 8.629512 6.866353 48 H 7.051662 7.371432 8.509370 7.060997 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795511 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507461 4.150154 6.834365 4.228052 4.783239 22 C 6.653984 7.279243 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898627 7.768203 1.475717 9.252274 9.141086 25 C 4.679802 4.176701 7.309258 5.291816 4.839194 26 C 9.122448 9.132790 2.510164 10.487817 10.500068 27 C 8.070572 7.526649 2.483628 9.377299 8.904952 28 C 10.311120 10.121035 3.780563 11.669255 11.501254 29 C 9.388982 8.691887 3.763269 10.677534 10.058599 30 C 10.432036 9.925710 4.269777 11.757008 11.303137 31 C 11.779573 11.144969 5.705075 13.089556 12.511967 32 H 2.752655 3.847533 4.310249 3.981530 4.817568 33 H 4.137884 4.472834 3.614601 5.461303 5.724954 34 H 2.924115 4.162141 4.691559 4.203936 5.160135 35 H 4.569075 3.833384 4.108219 5.591186 4.990705 36 H 3.382824 3.002413 5.356052 4.169244 3.852650 37 H 4.562531 4.628511 4.322243 5.530367 5.582844 38 H 3.997692 2.875662 4.910848 5.046244 4.189731 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408176 4.635776 7.084793 4.055938 5.149446 43 H 7.571039 8.316340 2.212136 8.915891 9.573273 44 H 5.564338 4.715882 8.036218 6.059588 5.269566 45 H 9.261017 9.534275 2.740453 10.626897 10.874319 46 H 7.292834 6.555284 2.672249 8.557455 7.925284 47 H 11.250940 11.156314 4.655165 12.616704 12.534239 48 H 9.713942 8.762337 4.630497 10.948691 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794001 8.842632 0.000000 24 C 7.836931 2.538235 9.782025 0.000000 25 C 2.090758 7.714247 5.337653 8.011810 0.000000 26 C 8.962225 3.032471 11.089390 1.400409 9.214459 27 C 7.904803 3.763391 9.719278 1.400180 7.717751 28 C 9.991602 4.412566 12.187473 2.421603 10.032160 29 C 9.051604 4.946517 10.949362 2.421763 8.671712 30 C 10.032919 5.208663 12.125534 2.794252 9.787084 31 C 11.264349 6.620027 13.397115 4.229573 10.866880 32 H 4.832399 4.221651 4.844491 5.693783 5.970316 33 H 3.239831 3.839524 6.111256 4.610120 3.884119 34 H 2.644986 4.512839 5.148844 5.949095 4.135965 35 H 6.342227 4.879196 5.738596 4.915898 6.512685 36 H 6.020579 5.792046 4.340017 6.411938 6.495226 37 H 6.910548 4.657973 5.956821 5.393545 7.551831 38 H 3.706196 5.655068 5.089516 5.584812 3.186869 39 H 4.601348 7.259729 3.369525 7.387654 4.190751 40 H 4.716427 8.514387 2.161245 9.971980 6.020266 41 H 5.589518 9.419017 2.144021 9.810777 5.315672 42 H 1.080335 6.930132 4.875687 8.206698 3.150129 43 H 7.622425 1.079864 9.812705 2.942941 8.518556 44 H 3.134926 8.552259 5.900724 8.602964 1.080376 45 H 9.178683 2.745582 11.343458 2.162022 9.655696 46 H 7.215266 4.024581 8.804381 2.146265 6.909339 47 H 10.891894 5.076198 13.183340 3.404404 10.994690 48 H 9.318809 5.884791 11.090356 3.404816 8.700777 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804431 6.147612 8.073921 7.526064 8.390386 33 H 5.750901 4.818745 6.824258 6.056664 6.956154 34 H 7.015413 6.353390 8.221960 7.663004 8.508033 35 H 6.210132 4.757955 7.160883 5.938391 7.045204 36 H 7.669180 6.419507 8.737461 7.657872 8.733883 37 H 6.493482 5.652956 7.607475 6.899602 7.785977 38 H 6.944182 5.172082 7.784646 6.247490 7.483222 39 H 8.780652 6.968217 9.661182 8.040828 9.333626 40 H 11.149559 10.204533 12.379714 11.532003 12.556108 41 H 11.192493 9.447377 12.120996 10.522467 11.817599 42 H 9.263710 8.440778 10.375443 9.645351 10.549597 43 H 2.930448 4.299407 4.259049 5.300291 5.283867 44 H 9.809231 8.158460 10.519590 8.993197 10.147659 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270184 3.313882 0.000000 34 H 9.872135 2.594750 1.778499 0.000000 35 H 8.294540 3.058488 4.278972 4.728824 0.000000 36 H 10.021393 2.493457 4.742651 4.532192 1.775994 37 H 9.104907 2.475120 4.897099 4.856679 1.774472 38 H 8.649760 4.034890 2.569636 3.478565 3.478436 39 H 10.483961 4.302098 4.508542 4.618772 3.515515 40 H 13.915346 4.512837 6.141360 4.679013 6.467927 41 H 12.962921 5.792884 6.572442 6.160345 5.545470 42 H 11.829367 4.755467 3.633467 2.541231 6.740818 43 H 6.623973 5.157246 4.670326 5.287188 5.937305 44 H 11.132161 6.907460 4.774195 5.187606 7.119974 45 H 4.583852 6.829558 6.007297 7.069193 6.643085 46 H 4.598123 5.586622 4.273096 5.818231 3.955025 47 H 2.675286 8.948471 7.739549 9.080445 8.161400 48 H 2.675750 8.057732 6.506928 8.166063 6.183228 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143442 4.684442 2.397749 0.000000 40 H 4.979159 6.186096 6.023262 4.948233 0.000000 41 H 4.515212 6.282278 4.737423 2.494679 4.297680 42 H 6.246849 7.042604 4.523126 5.258050 4.312487 43 H 6.830867 5.624810 6.643515 8.317697 9.353750 44 H 7.182729 8.308135 3.710951 4.566105 6.818804 45 H 7.950106 6.656894 7.497100 9.292693 11.200922 46 H 5.626355 5.096735 4.213113 5.940943 9.436955 47 H 9.706063 8.494125 8.831161 10.722205 13.289956 48 H 7.927383 7.346619 6.302273 8.005910 11.860413 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462229 7.600863 0.000000 44 H 5.546851 4.165933 9.359538 0.000000 45 H 11.636222 9.358159 2.296379 10.332131 0.000000 46 H 8.423864 7.820431 4.765306 7.320171 4.294493 47 H 13.174205 11.229172 4.716391 11.492259 2.455404 48 H 10.457913 10.006251 6.316227 8.899011 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697783606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276502811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000582 -0.000003424 -0.000002073 2 9 0.000000327 -0.000002061 -0.000000491 3 9 -0.000000299 0.000001804 0.000000321 4 8 -0.000000204 0.000001466 0.000000531 5 7 0.000000359 -0.000000793 0.000002808 6 7 0.000000110 0.000000123 -0.000001486 7 7 -0.000000330 0.000000367 0.000004107 8 7 -0.000000048 -0.000000379 0.000005039 9 7 -0.000000063 0.000001966 -0.000000466 10 6 -0.000000058 0.000000199 0.000000071 11 6 -0.000000013 -0.000000316 -0.000001598 12 6 0.000000107 -0.000001016 0.000001386 13 6 -0.000000149 0.000000491 0.000000196 14 6 -0.000000195 0.000001004 -0.000002768 15 6 0.000000047 -0.000001222 -0.000001649 16 6 0.000000117 -0.000000558 -0.000000084 17 6 -0.000000324 0.000002121 0.000000504 18 6 0.000000228 -0.000001398 -0.000001488 19 6 0.000000109 -0.000000149 0.000000041 20 6 -0.000000351 0.000002600 0.000000491 21 6 0.000000599 -0.000001794 0.000003677 22 6 0.000000440 -0.000003060 -0.000002034 23 6 -0.000000291 0.000001408 0.000000212 24 6 -0.000000048 -0.000000661 -0.000001387 25 6 0.000000170 0.000000533 0.000004824 26 6 0.000000283 -0.000001579 -0.000001696 27 6 -0.000000078 0.000000762 -0.000000701 28 6 0.000000249 -0.000000754 -0.000001748 29 6 -0.000000001 0.000001490 -0.000000330 30 6 0.000000096 0.000000688 -0.000000912 31 6 -0.000000961 0.000000968 -0.000000195 32 1 0.000000167 -0.000001226 -0.000001993 33 1 0.000000256 -0.000001419 0.000001467 34 1 0.000000415 -0.000002354 0.000000945 35 1 -0.000000333 0.000001970 -0.000002498 36 1 -0.000000281 0.000001591 -0.000002780 37 1 -0.000000172 0.000000633 -0.000004022 38 1 -0.000000264 0.000001580 0.000001743 39 1 -0.000000480 0.000003033 0.000000665 40 1 0.000000139 -0.000001076 -0.000000250 41 1 -0.000000595 0.000003793 0.000000756 42 1 0.000000476 -0.000002608 0.000003365 43 1 0.000000576 -0.000004012 -0.000002083 44 1 -0.000000167 0.000001494 0.000005918 45 1 0.000000406 -0.000002767 -0.000002285 46 1 -0.000000249 0.000001478 -0.000000381 47 1 0.000000156 -0.000001594 -0.000001810 48 1 -0.000000462 0.000002658 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005918 RMS 0.000001635 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 0.000000115 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 79 110 176 DE= -6.18D-11 DEPred=-2.93D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00219 0.00299 0.00334 0.00463 0.00592 Eigenvalues --- 0.00871 0.01093 0.01304 0.01480 0.01654 Eigenvalues --- 0.01856 0.01990 0.02011 0.02100 0.02125 Eigenvalues --- 0.02151 0.02173 0.02195 0.02205 0.02212 Eigenvalues --- 0.02216 0.02231 0.02251 0.02259 0.02279 Eigenvalues --- 0.02285 0.02302 0.02316 0.02412 0.02503 Eigenvalues --- 0.02562 0.02772 0.03655 0.04103 0.04259 Eigenvalues --- 0.05015 0.05206 0.05460 0.05612 0.05621 Eigenvalues --- 0.05706 0.05978 0.06579 0.07076 0.07198 Eigenvalues --- 0.07849 0.08647 0.08885 0.09347 0.12450 Eigenvalues --- 0.14527 0.15032 0.15380 0.15876 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16019 Eigenvalues --- 0.16035 0.16153 0.16177 0.16456 0.17170 Eigenvalues --- 0.17997 0.19313 0.22008 0.22114 0.22283 Eigenvalues --- 0.22896 0.23078 0.23299 0.24074 0.24264 Eigenvalues --- 0.24600 0.24900 0.24922 0.25074 0.25237 Eigenvalues --- 0.25831 0.25974 0.26733 0.27408 0.27876 Eigenvalues --- 0.29058 0.29622 0.30197 0.31266 0.32301 Eigenvalues --- 0.32755 0.33669 0.33880 0.34510 0.34540 Eigenvalues --- 0.34587 0.34694 0.34728 0.35147 0.35413 Eigenvalues --- 0.35489 0.35498 0.35538 0.35654 0.35688 Eigenvalues --- 0.35754 0.35830 0.36085 0.36337 0.36492 Eigenvalues --- 0.36569 0.40900 0.42050 0.42686 0.43110 Eigenvalues --- 0.43611 0.44343 0.44871 0.46100 0.46654 Eigenvalues --- 0.46768 0.47626 0.47655 0.47818 0.48444 Eigenvalues --- 0.48900 0.49441 0.49751 0.50809 0.52376 Eigenvalues --- 0.52667 0.53735 0.55168 0.56519 0.61334 Eigenvalues --- 0.65222 0.65944 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.96469039D-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: 0.43708 0.56292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 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Maximum Force 0.000001 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=-6.551421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705609 2.595669 2 9 0 -3.549848 -0.990109 1.769180 3 9 0 -6.992521 -0.954745 -1.395848 4 8 0 -0.814898 0.233570 -1.268234 5 7 0 -2.115182 2.018405 0.699871 6 7 0 1.554671 -1.054368 0.250362 7 7 0 -1.846345 2.725099 -0.422590 8 7 0 -3.654759 3.571708 0.625228 9 7 0 8.629455 0.996695 -1.668643 10 6 0 -1.513360 -0.223593 -0.136436 11 6 0 -0.879288 -1.582894 0.286738 12 6 0 -1.363324 0.816518 1.001528 13 6 0 -2.998601 -0.432833 -0.467601 14 6 0 -0.818268 -2.562435 -0.889780 15 6 0 0.488373 -1.411266 0.896970 16 6 0 -3.943178 -0.800816 0.488960 17 6 0 -3.470815 -0.251728 -1.767516 18 6 0 2.657445 -0.985994 1.075777 19 6 0 -5.286570 -0.982293 0.210870 20 6 0 -4.810237 -0.423491 -2.099722 21 6 0 -3.199227 2.529246 1.301061 22 6 0 2.415492 -1.303253 2.383769 23 6 0 -5.696069 -0.785838 -1.098610 24 6 0 3.952182 -0.574306 0.499661 25 6 0 -2.796568 3.644114 -0.421206 26 6 0 5.150535 -0.725506 1.208347 27 6 0 3.987674 -0.017239 -0.784441 28 6 0 6.355399 -0.321130 0.656545 29 6 0 5.187273 0.388628 -1.347564 30 6 0 6.376810 0.239221 -0.626037 31 6 0 7.622613 0.657901 -1.202949 32 1 0 -1.531824 -1.999894 1.058735 33 1 0 -0.308617 1.079674 1.101997 34 1 0 -1.729281 0.428594 1.951037 35 1 0 -0.158128 -2.178169 -1.668081 36 1 0 -1.813830 -2.714013 -1.313572 37 1 0 -0.436553 -3.528308 -0.550782 38 1 0 -1.009713 1.181042 -1.368069 39 1 0 -2.757268 0.025018 -2.533761 40 1 0 -5.983809 -1.264638 0.989197 41 1 0 -5.164399 -0.280488 -3.113250 42 1 0 -3.607879 2.119711 2.213425 43 1 0 3.100204 -1.310172 3.218771 44 1 0 -2.865095 4.390440 -1.199353 45 1 0 5.151552 -1.173620 2.195738 46 1 0 3.060942 0.095232 -1.334422 47 1 0 7.278845 -0.442916 1.211006 48 1 0 5.206585 0.821662 -2.341205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601482 4.266524 6.292170 0.000000 5 N 5.072947 3.500407 6.084414 2.958008 0.000000 6 N 2.560173 5.326073 8.704851 3.095122 4.807475 7 N 5.961489 4.637732 6.400908 2.826077 1.353370 8 N 7.157632 4.704233 5.976134 4.774219 2.188291 9 N 9.348760 12.810209 15.745752 9.483591 11.049931 10 C 3.851430 2.892439 5.669383 1.406347 2.467419 11 C 2.834922 3.111417 6.371600 2.391992 3.829813 12 C 3.662675 2.938380 6.369666 2.406745 1.449421 13 C 5.013803 2.370152 4.133453 2.419435 2.855168 14 C 3.921302 4.123567 6.400170 2.821503 5.019270 15 C 1.745436 4.152752 7.837678 3.015312 4.310452 16 C 5.233184 1.352592 3.588132 3.734142 3.366610 17 C 6.249757 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245903 9.961513 4.363357 5.652051 19 C 6.540919 2.333366 2.343623 4.864352 4.393292 20 C 7.397923 4.108289 2.353728 4.133501 4.589542 21 C 5.940829 3.567623 5.813828 4.190040 1.340725 22 C 1.715843 6.005086 10.144835 5.112178 5.864805 23 C 7.495831 3.587787 1.340772 4.989368 4.890917 24 C 3.982048 7.620040 11.114145 5.148123 6.601147 25 C 7.097704 5.180854 6.301227 4.034388 2.089026 26 C 4.706722 8.722454 12.421280 6.529906 7.783203 27 C 4.968615 8.017587 11.037094 4.833390 6.602415 28 C 6.080643 9.989965 13.519643 7.444839 8.787835 29 C 6.287032 9.378288 12.253750 6.004698 7.757192 30 C 6.760105 10.285274 13.444597 7.220327 8.777099 31 C 8.191297 11.677901 14.705101 8.448427 10.014807 32 H 2.775938 2.365760 6.077544 3.304108 4.076251 33 H 3.336608 3.903167 7.419749 2.567140 2.075235 34 H 3.342440 2.315222 6.388816 3.352288 2.059572 35 H 4.387219 4.972929 6.948368 2.531346 5.200817 36 H 4.788405 3.935602 5.469976 3.112582 5.151752 37 H 3.828385 4.638673 7.093524 3.848325 5.928571 38 H 5.213389 4.583504 6.352665 0.972432 2.489902 39 H 6.456344 4.491545 4.493568 2.327629 3.852563 40 H 6.947498 2.570585 2.608060 5.835945 5.082160 41 H 8.350638 5.191191 2.597330 4.752526 5.396529 42 H 5.819479 3.141926 5.825370 4.845639 2.128205 43 H 2.452851 6.813732 11.103339 6.151778 6.680160 44 H 8.044415 6.183154 6.756128 4.635474 3.129852 45 H 4.440705 8.713782 12.665935 7.041152 8.076637 46 H 4.896770 7.383282 10.108330 3.878872 5.884658 47 H 6.781882 10.856868 14.516528 8.491934 9.724563 48 H 7.107954 9.841387 12.363960 6.144540 8.018018 6 7 8 9 10 6 N 0.000000 7 N 5.128757 0.000000 8 N 6.977053 2.255001 0.000000 9 N 7.611965 10.690296 12.759093 0.000000 10 C 3.201971 2.981199 4.423802 10.330221 0.000000 11 C 2.490948 4.471817 5.864105 10.044601 1.558468 12 C 3.546712 2.429837 3.603241 10.344947 1.548969 13 C 4.651244 3.361883 4.202519 11.777001 1.536031 14 C 3.033979 5.406776 6.925939 10.125884 2.553598 15 C 1.297101 4.929672 6.486094 8.868928 2.546651 16 C 5.508862 4.202346 4.384144 12.882446 2.574552 17 C 5.474630 3.648182 4.514169 12.164904 2.548105 18 C 1.379164 6.025067 7.798689 6.864970 4.409799 19 C 6.841735 5.097174 4.855247 14.181140 3.864370 20 C 6.814173 4.638000 4.972132 13.521393 3.842375 21 C 6.045314 2.199915 1.323249 12.291688 3.533648 22 C 2.313953 6.501271 7.981583 7.766927 4.790927 23 C 7.380045 5.253957 5.111435 14.447249 4.328620 24 C 2.457776 6.734949 8.664338 5.389479 5.513599 25 C 6.438946 1.321936 1.355270 11.794869 4.084957 26 C 3.735789 7.970129 9.815257 4.831763 6.816734 27 C 2.840063 6.456558 8.560052 4.832805 5.542912 28 C 4.873357 8.815478 10.740504 3.509202 7.909216 29 C 4.222725 7.469034 9.602367 3.510193 6.836676 30 C 5.068971 8.593094 10.644412 2.595228 7.918882 31 C 6.470232 9.723345 11.790320 1.159907 9.240157 32 H 3.327752 4.961735 5.978088 10.939366 2.141033 33 H 2.958253 2.719632 4.199311 9.358016 2.164169 34 H 3.984447 3.304807 3.917193 10.987641 2.197616 35 H 2.806606 5.333232 7.109626 9.343521 2.828951 36 H 4.067814 5.511701 6.830685 11.088627 2.770943 37 H 3.275238 6.411634 7.883532 10.194006 3.500334 38 H 3.767286 1.994491 4.084701 9.645616 1.934833 39 H 5.244925 3.546443 4.833602 11.460805 2.712246 40 H 7.577518 5.918594 5.380259 15.024155 4.726070 41 H 7.553720 5.223283 5.576257 13.927976 4.711129 42 H 6.370269 3.227705 2.152409 12.887357 3.924275 43 H 3.356420 7.349236 8.728617 7.731822 5.807155 44 H 7.161142 2.101088 2.150113 11.994266 4.924051 45 H 4.090997 8.427706 10.125994 5.633784 7.124791 46 H 2.470217 5.641729 7.811962 5.650901 4.739310 47 H 5.836341 9.796635 11.662077 3.491276 8.897561 48 H 4.855119 7.553011 9.740939 3.492709 7.149211 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507427 2.898748 3.870190 2.494990 0.000000 16 C 3.168589 3.087740 1.393788 3.843082 4.491966 17 C 3.564824 3.640093 1.394835 3.625712 4.911128 18 C 3.672513 4.406943 5.888875 4.292920 2.217589 19 C 4.448664 4.387792 2.448884 4.865593 5.831356 20 C 4.742548 4.799644 2.438428 4.687734 6.166938 21 C 4.829148 2.528576 3.455768 6.032741 5.411961 22 C 3.915522 4.547908 6.180643 4.770625 2.436396 23 C 5.075023 5.074525 2.792690 5.195464 6.528462 24 C 4.940211 5.517324 7.019187 5.351672 3.585572 25 C 5.612376 3.474717 4.082214 6.531040 6.171329 26 C 6.159808 6.697087 8.324835 6.588099 4.722603 27 C 5.223603 5.702458 7.005794 5.439320 4.124993 28 C 7.353196 7.809734 9.421969 7.673074 5.972286 29 C 6.584908 6.972206 8.273915 6.707076 5.509739 30 C 7.536858 7.930443 9.400803 7.725800 6.302171 31 C 8.917548 9.253754 10.702366 9.039752 7.719359 32 H 1.093468 2.822028 2.633784 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182329 2.623359 34 H 2.745626 1.089025 2.864095 4.224505 3.068246 35 H 2.166967 4.188970 3.543394 1.090504 2.754195 36 H 2.171127 4.245856 2.706129 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224087 2.423409 2.714979 3.778760 3.754294 39 H 3.750654 3.881730 2.129997 3.627300 4.936296 40 H 5.162448 5.067567 3.424270 5.647800 6.474499 41 H 5.623020 5.708152 3.422477 5.388873 7.022418 42 H 4.986643 2.864443 3.751613 6.271706 5.565980 43 H 4.950510 5.418677 7.180145 5.814015 3.496089 44 H 6.467814 4.457815 4.880292 7.254502 7.021404 45 H 6.338992 6.915953 8.606227 6.862069 4.846495 46 H 4.579266 5.054804 6.143964 4.723258 3.723810 47 H 8.289087 8.735969 10.413632 8.629537 6.866356 48 H 7.051654 7.371404 8.509361 7.060991 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629243 6.795515 0.000000 19 C 1.383825 2.782930 7.990960 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507462 4.150150 6.834345 4.228053 4.783235 22 C 6.653978 7.279250 1.367493 8.009136 8.549083 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898615 7.768206 1.475717 9.252264 9.141089 25 C 4.679800 4.176691 7.309248 5.291812 4.839183 26 C 9.122434 9.132792 2.510165 10.487805 10.500071 27 C 8.070561 7.526652 2.483628 9.377291 8.904956 28 C 10.311104 10.121036 3.780564 11.669242 11.501256 29 C 9.388969 8.691887 3.763270 10.677525 10.058602 30 C 10.432020 9.925710 4.269778 11.756996 11.303139 31 C 11.779556 11.144968 5.705075 13.089543 12.511969 32 H 2.752646 3.847528 4.310250 3.981521 4.817561 33 H 4.137885 4.472833 3.614581 5.461303 5.724954 34 H 2.924117 4.162141 4.691535 4.203938 5.160134 35 H 4.569084 3.833400 4.108222 5.591198 4.990724 36 H 3.382834 3.002417 5.356056 4.169256 3.852658 37 H 4.562531 4.628516 4.322253 5.530368 5.582850 38 H 3.997691 2.875658 4.910852 5.046243 4.189728 39 H 3.350407 1.082991 6.585592 3.865882 2.145747 40 H 2.151637 3.865306 8.646178 1.082430 3.409725 41 H 3.839016 2.163343 8.900951 3.399592 1.083106 42 H 3.408179 4.635774 7.084767 4.055941 5.149445 43 H 7.571033 8.316348 2.212137 8.915882 9.573277 44 H 5.564334 4.715871 8.036212 6.059582 5.269552 45 H 9.261004 9.534279 2.740454 10.626886 10.874323 46 H 7.292826 6.555288 2.672249 8.557449 7.925289 47 H 11.250922 11.156314 4.655166 12.616690 12.534241 48 H 9.713929 8.762337 4.630497 10.948682 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.793999 8.842629 0.000000 24 C 7.836896 2.538236 9.782022 0.000000 25 C 2.090758 7.714266 5.337646 8.011785 0.000000 26 C 8.962173 3.032469 11.089387 1.400410 9.214417 27 C 7.904775 3.763396 9.719276 1.400180 7.717733 28 C 9.991543 4.412566 12.187469 2.421603 10.032109 29 C 9.051567 4.946522 10.949360 2.421763 8.671681 30 C 10.032867 5.208666 12.125530 2.794252 9.787039 31 C 11.264291 6.620029 13.397110 4.229573 10.866828 32 H 4.832398 4.221649 4.844482 5.693784 5.970313 33 H 3.239833 3.839538 6.111256 4.610083 3.884122 34 H 2.644986 4.512837 5.148844 5.949060 4.135965 35 H 6.342228 4.879189 5.738613 4.915906 6.512684 36 H 6.020582 5.792041 4.340028 6.411946 6.495220 37 H 6.910547 4.657962 5.956825 5.393565 7.551828 38 H 3.706195 5.655089 5.089514 5.584806 3.186868 39 H 4.601342 7.259742 3.369525 7.387663 4.190739 40 H 4.716430 8.514374 2.161245 9.971966 6.020265 41 H 5.589513 9.419024 2.144021 9.810785 5.315659 42 H 1.080335 6.930130 4.875687 8.206658 3.150129 43 H 7.622439 1.079864 9.812702 2.942944 8.518586 44 H 3.134926 8.552281 5.900714 8.602942 1.080376 45 H 9.178627 2.745576 11.343456 2.162023 9.655650 46 H 7.215256 4.024588 8.804381 2.146265 6.909338 47 H 10.891826 5.076196 13.183335 3.404404 10.994630 48 H 9.318778 5.884797 11.090354 3.404816 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804437 6.147608 8.073926 7.526060 8.390386 33 H 5.750854 4.818712 6.824206 6.056625 6.956105 34 H 7.015369 6.353361 8.221913 7.662969 8.507990 35 H 6.210150 4.757953 7.160901 5.938391 7.045214 36 H 7.669199 6.419503 8.737480 7.657871 8.733893 37 H 6.493518 5.652962 7.607511 6.899613 7.786003 38 H 6.944170 5.172077 7.784630 6.247478 7.483206 39 H 8.780661 6.968225 9.661189 8.040834 9.333632 40 H 11.149542 10.204522 12.379697 11.531991 12.556093 41 H 11.192502 9.447386 12.121005 10.522475 11.817607 42 H 9.263653 8.440746 10.375379 9.645310 10.549541 43 H 2.930443 4.299417 4.259049 5.300301 5.283873 44 H 9.809192 8.158446 10.519542 8.993170 10.147617 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270132 3.313887 0.000000 34 H 9.872089 2.594754 1.778499 0.000000 35 H 8.294551 3.058488 4.278963 4.728822 0.000000 36 H 10.021402 2.493459 4.742648 4.532196 1.775994 37 H 9.104934 2.475119 4.897096 4.856678 1.774472 38 H 8.649740 4.034890 2.569638 3.478566 3.478435 39 H 10.483966 4.302094 4.508540 4.618771 3.515532 40 H 13.915329 4.512827 6.141362 4.679014 6.467939 41 H 12.962929 5.792877 6.572440 6.160344 5.545490 42 H 11.829306 4.755467 3.633467 2.541231 6.740820 43 H 6.623979 5.157243 4.670349 5.287191 5.937295 44 H 11.132111 6.907457 4.774198 5.187606 7.119973 45 H 4.583850 6.829569 6.007250 7.069147 6.643111 46 H 4.598123 5.586613 4.273078 5.818213 3.955008 47 H 2.675286 8.948478 7.739493 9.080392 8.161423 48 H 2.675750 8.057724 6.506893 8.166032 6.183221 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977566 4.813984 0.000000 39 H 3.143442 4.684448 2.397745 0.000000 40 H 4.979173 6.186096 6.023262 4.948233 0.000000 41 H 4.515218 6.282285 4.737420 2.494679 4.297680 42 H 6.246856 7.042604 4.523126 5.258047 4.312492 43 H 6.830859 5.624794 6.643543 8.317712 9.353735 44 H 7.182720 8.308130 3.710949 4.566090 6.818800 45 H 7.950133 6.656940 7.497089 9.292704 11.200906 46 H 5.626339 5.096724 4.213116 5.940952 9.436947 47 H 9.706087 8.494169 8.831142 10.722212 13.289937 48 H 7.927374 7.346622 6.302262 8.005915 11.860402 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462237 7.600868 0.000000 44 H 5.546835 4.165933 9.359572 0.000000 45 H 11.636232 9.358097 2.296360 10.332088 0.000000 46 H 8.423873 7.820416 4.765319 7.320175 4.294493 47 H 13.174214 11.229100 4.716386 11.492201 2.455402 48 H 10.457921 10.006216 6.316240 8.898990 4.956615 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833524 0.0627591 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2704617729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2283336904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3047 1940. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3442 2643. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000365 -0.000003046 -0.000002117 2 9 0.000000311 -0.000002074 -0.000000318 3 9 -0.000000315 0.000001765 0.000000283 4 8 -0.000000260 0.000001517 0.000000538 5 7 -0.000000011 -0.000000829 0.000002985 6 7 -0.000000049 -0.000000551 -0.000001367 7 7 0.000000086 0.000000539 0.000003639 8 7 0.000000214 -0.000000822 0.000005097 9 7 -0.000000364 0.000001788 -0.000000342 10 6 0.000000029 0.000000131 0.000000184 11 6 0.000000072 -0.000000373 -0.000001585 12 6 0.000000313 -0.000001270 0.000001295 13 6 -0.000000132 0.000000594 0.000000096 14 6 -0.000000240 0.000001037 -0.000002855 15 6 0.000000198 -0.000001038 -0.000001705 16 6 0.000000162 -0.000000541 -0.000000170 17 6 -0.000000339 0.000002212 0.000000518 18 6 0.000000174 -0.000001327 -0.000001627 19 6 -0.000000081 -0.000000166 -0.000000118 20 6 -0.000000395 0.000002543 0.000000524 21 6 0.000000365 -0.000001483 0.000003732 22 6 0.000000465 -0.000002897 -0.000001850 23 6 -0.000000144 0.000001400 0.000000342 24 6 0.000000139 -0.000000735 -0.000001337 25 6 -0.000000038 0.000000587 0.000005081 26 6 0.000000262 -0.000001531 -0.000001760 27 6 -0.000000161 0.000000872 -0.000000750 28 6 0.000000073 -0.000000978 -0.000001501 29 6 -0.000000261 0.000001468 -0.000000354 30 6 -0.000000092 0.000000609 -0.000000856 31 6 -0.000000111 0.000001286 -0.000000577 32 1 0.000000228 -0.000001281 -0.000002008 33 1 0.000000214 -0.000001316 0.000001481 34 1 0.000000363 -0.000002332 0.000000931 35 1 -0.000000374 0.000001959 -0.000002445 36 1 -0.000000297 0.000001565 -0.000002800 37 1 -0.000000165 0.000000622 -0.000004049 38 1 -0.000000208 0.000001640 0.000001729 39 1 -0.000000468 0.000003039 0.000000679 40 1 0.000000191 -0.000001112 -0.000000247 41 1 -0.000000605 0.000003792 0.000000759 42 1 0.000000427 -0.000002587 0.000003309 43 1 0.000000644 -0.000003924 -0.000002045 44 1 -0.000000139 0.000001457 0.000005929 45 1 0.000000399 -0.000002797 -0.000002266 46 1 -0.000000251 0.000001530 -0.000000344 47 1 0.000000239 -0.000001633 -0.000001820 48 1 -0.000000433 0.000002693 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000001626 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 0.000000039 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 110 177 DE= 3.77D-11 DEPred=-6.55D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00223 0.00312 0.00413 0.00460 0.00542 Eigenvalues --- 0.00765 0.01091 0.01273 0.01476 0.01629 Eigenvalues --- 0.01856 0.01986 0.02017 0.02099 0.02126 Eigenvalues --- 0.02151 0.02172 0.02195 0.02205 0.02212 Eigenvalues --- 0.02216 0.02231 0.02251 0.02259 0.02280 Eigenvalues --- 0.02285 0.02296 0.02315 0.02423 0.02504 Eigenvalues --- 0.02562 0.02773 0.03589 0.04102 0.04211 Eigenvalues --- 0.05011 0.05209 0.05462 0.05614 0.05624 Eigenvalues --- 0.05708 0.05976 0.06574 0.07023 0.07109 Eigenvalues --- 0.07853 0.08677 0.08891 0.09346 0.12458 Eigenvalues --- 0.14548 0.15085 0.15381 0.15876 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16035 0.16153 0.16177 0.16447 0.17162 Eigenvalues --- 0.17970 0.19364 0.22009 0.22112 0.22323 Eigenvalues --- 0.22897 0.23079 0.23292 0.24074 0.24261 Eigenvalues --- 0.24602 0.24888 0.24932 0.25084 0.25241 Eigenvalues --- 0.25845 0.25968 0.26739 0.27431 0.27898 Eigenvalues --- 0.29061 0.29613 0.30208 0.31302 0.32298 Eigenvalues --- 0.32791 0.33751 0.33952 0.34513 0.34541 Eigenvalues --- 0.34596 0.34709 0.34735 0.35189 0.35448 Eigenvalues --- 0.35497 0.35519 0.35550 0.35664 0.35694 Eigenvalues --- 0.35759 0.35840 0.36096 0.36353 0.36522 Eigenvalues --- 0.36572 0.40881 0.42091 0.42686 0.43106 Eigenvalues --- 0.43621 0.44331 0.44964 0.46101 0.46682 Eigenvalues --- 0.46780 0.47603 0.47655 0.47827 0.48432 Eigenvalues --- 0.48834 0.49444 0.49764 0.50879 0.52361 Eigenvalues --- 0.52650 0.53749 0.55161 0.56519 0.61342 Eigenvalues --- 0.65149 0.65959 1.29107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.18521074D-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= 2.23421086D-03 Quartic linear search produced a step of -0.78003. Iteration 1 RMS(Cart)= 0.00007109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24248 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 -0.00000 0.00000 0.00000 2.09110 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 -0.00000 0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 0.00000 2.09456 A81 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 A85 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 -0.00000 0.00000 0.00000 -0.00539 D4 3.12244 0.00000 -0.00000 -0.00000 -0.00001 3.12244 D5 -2.84103 0.00000 0.00000 0.00002 0.00003 -2.84100 D6 -0.75541 0.00000 0.00000 0.00002 0.00003 -0.75538 D7 1.35833 0.00000 0.00000 0.00002 0.00002 1.35835 D8 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D9 0.01016 0.00000 -0.00000 -0.00000 -0.00000 0.01015 D10 -1.02875 -0.00000 -0.00000 -0.00002 -0.00002 -1.02878 D11 1.05701 -0.00000 -0.00000 -0.00002 -0.00002 1.05699 D12 3.12070 -0.00000 -0.00000 -0.00002 -0.00002 3.12068 D13 1.97175 -0.00000 0.00000 -0.00001 -0.00001 1.97174 D14 -2.22567 0.00000 0.00000 -0.00001 -0.00000 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00001 -0.00000 -0.16199 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 -0.00000 -0.00001 -0.00001 -3.02864 D19 0.11915 -0.00000 -0.00000 -0.00001 -0.00001 0.11913 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 -0.00000 -0.00000 -0.00000 -3.13878 D22 0.00197 -0.00000 -0.00000 0.00000 0.00000 0.00197 D23 -3.12645 -0.00000 0.00000 0.00001 0.00001 -3.12644 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 0.00000 0.00000 -0.00000 0.00000 3.13868 D30 -0.91779 -0.00000 -0.00001 -0.00000 -0.00001 -0.91780 D31 1.25301 -0.00000 -0.00001 -0.00000 -0.00001 1.25300 D32 -2.98439 -0.00000 -0.00001 -0.00000 -0.00001 -2.98440 D33 -2.98848 -0.00000 -0.00001 -0.00000 -0.00001 -2.98849 D34 -0.81768 -0.00000 -0.00001 -0.00000 -0.00001 -0.81769 D35 1.22810 -0.00000 -0.00001 -0.00000 -0.00001 1.22809 D36 1.17815 -0.00000 -0.00001 -0.00000 -0.00001 1.17815 D37 -2.93423 -0.00000 -0.00001 -0.00000 -0.00001 -2.93424 D38 -0.88845 -0.00000 -0.00001 -0.00000 -0.00001 -0.88846 D39 1.23165 0.00000 -0.00000 -0.00001 -0.00001 1.23163 D40 -0.85244 -0.00000 0.00000 -0.00002 -0.00002 -0.85246 D41 -2.95949 -0.00000 -0.00000 -0.00002 -0.00002 -2.95950 D42 -2.99692 0.00000 -0.00000 -0.00001 -0.00001 -2.99694 D43 1.20217 0.00000 -0.00000 -0.00002 -0.00002 1.20216 D44 -0.90487 0.00000 -0.00000 -0.00002 -0.00002 -0.90488 D45 -0.88696 0.00000 0.00000 -0.00001 -0.00001 -0.88697 D46 -2.97105 -0.00000 0.00000 -0.00001 -0.00001 -2.97106 D47 1.20510 -0.00000 -0.00000 -0.00002 -0.00002 1.20508 D48 -3.06856 0.00000 0.00000 0.00000 0.00001 -3.06856 D49 0.06725 0.00000 0.00000 -0.00000 -0.00000 0.06725 D50 1.15202 -0.00000 0.00000 0.00000 0.00001 1.15203 D51 -1.99535 -0.00000 0.00000 -0.00000 -0.00000 -1.99535 D52 -0.96662 0.00000 0.00000 0.00000 0.00001 -0.96662 D53 2.16918 0.00000 0.00000 -0.00000 -0.00000 2.16918 D54 1.11850 -0.00000 -0.00000 -0.00001 -0.00001 1.11849 D55 -0.98368 -0.00000 -0.00000 -0.00001 -0.00001 -0.98369 D56 -3.07179 -0.00000 -0.00000 -0.00001 -0.00001 -3.07180 D57 -1.07165 0.00000 -0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 -0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 -0.00000 -0.00000 -0.00000 -0.00001 -3.12379 D61 1.05722 -0.00000 -0.00000 -0.00000 -0.00001 1.05722 D62 -1.03089 -0.00000 -0.00000 -0.00000 -0.00001 -1.03089 D63 1.93040 -0.00000 -0.00002 0.00004 0.00002 1.93042 D64 -1.22089 -0.00000 -0.00002 0.00004 0.00002 -1.22087 D65 -2.17147 -0.00000 -0.00002 0.00004 0.00001 -2.17146 D66 0.96043 -0.00000 -0.00002 0.00004 0.00002 0.96045 D67 -0.10444 -0.00000 -0.00002 0.00004 0.00002 -0.10442 D68 3.02746 -0.00000 -0.00002 0.00004 0.00002 3.02748 D69 -0.00384 0.00000 0.00000 -0.00001 -0.00001 -0.00384 D70 3.13146 0.00000 -0.00000 -0.00001 -0.00001 3.13145 D71 -3.13988 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 -0.00000 0.00001 0.00001 -3.13342 D74 0.01570 0.00000 0.00000 0.00001 0.00001 0.01571 D75 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D76 -3.13131 0.00000 0.00000 -0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 -0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 0.00000 0.00001 -3.12320 D87 3.13046 0.00000 -0.00000 -0.00001 -0.00002 3.13045 D88 0.00404 0.00000 0.00000 -0.00001 -0.00001 0.00403 D89 -2.92712 0.00000 0.00004 0.00004 0.00008 -2.92704 D90 0.21614 0.00000 0.00004 0.00005 0.00008 0.21622 D91 0.22933 0.00000 0.00004 0.00005 0.00009 0.22942 D92 -2.91059 0.00000 0.00004 0.00006 0.00010 -2.91050 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00001 0.00001 -3.13043 D102 0.02449 0.00000 0.00000 0.00001 0.00001 0.02450 D103 0.00949 -0.00000 0.00000 0.00001 0.00001 0.00950 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13255 0.00000 -0.00000 -0.00001 -0.00001 3.13254 D106 -0.00672 0.00000 -0.00000 -0.00001 -0.00001 -0.00673 D107 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D111 3.12327 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01159 D113 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00334 D122 -3.14116 -0.00000 0.00000 0.00000 0.00001 -3.14116 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.803034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761012 -1.705638 2.595688 2 9 0 -3.549864 -0.990090 1.769192 3 9 0 -6.992526 -0.954702 -1.395850 4 8 0 -0.814885 0.233517 -1.268227 5 7 0 -2.115149 2.018396 0.699840 6 7 0 1.554660 -1.054399 0.250374 7 7 0 -1.846261 2.725083 -0.422613 8 7 0 -3.654687 3.571735 0.625150 9 7 0 8.629392 0.996832 -1.668640 10 6 0 -1.513357 -0.223624 -0.136426 11 6 0 -0.879298 -1.582925 0.286768 12 6 0 -1.363319 0.816499 1.001527 13 6 0 -2.998599 -0.432851 -0.467594 14 6 0 -0.818293 -2.562485 -0.889736 15 6 0 0.488367 -1.411298 0.896990 16 6 0 -3.943185 -0.800806 0.488968 17 6 0 -3.470805 -0.251755 -1.767514 18 6 0 2.657439 -0.986020 1.075781 19 6 0 -5.286580 -0.982261 0.210875 20 6 0 -4.810228 -0.423499 -2.099723 21 6 0 -3.199199 2.529264 1.300999 22 6 0 2.415497 -1.303280 2.383775 23 6 0 -5.696070 -0.785816 -1.098608 24 6 0 3.952166 -0.574312 0.499660 25 6 0 -2.796463 3.644120 -0.421257 26 6 0 5.150537 -0.725589 1.208299 27 6 0 3.987630 -0.017139 -0.784398 28 6 0 6.355390 -0.321179 0.656499 29 6 0 5.187218 0.388760 -1.347519 30 6 0 6.376772 0.239281 -0.626036 31 6 0 7.622563 0.658001 -1.202945 32 1 0 -1.531833 -1.999909 1.058775 33 1 0 -0.308609 1.079638 1.102013 34 1 0 -1.729301 0.428593 1.951033 35 1 0 -0.158158 -2.178234 -1.668049 36 1 0 -1.813859 -2.714066 -1.313517 37 1 0 -0.436578 -3.528355 -0.550728 38 1 0 -1.009670 1.180995 -1.368063 39 1 0 -2.757249 0.024970 -2.533759 40 1 0 -5.983826 -1.264583 0.989205 41 1 0 -5.164385 -0.280503 -3.113253 42 1 0 -3.607890 2.119740 2.213351 43 1 0 3.100217 -1.310189 3.218770 44 1 0 -2.864950 4.390447 -1.199408 45 1 0 5.151574 -1.173792 2.195650 46 1 0 3.060883 0.095388 -1.334344 47 1 0 7.278851 -0.443023 1.210924 48 1 0 5.206507 0.821879 -2.341123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447332 0.000000 3 F 8.752921 4.676607 0.000000 4 O 4.601479 4.266526 6.292170 0.000000 5 N 5.072965 3.500416 6.084409 2.958001 0.000000 6 N 2.560173 5.326079 8.704848 3.095096 4.807452 7 N 5.961485 4.637757 6.400941 2.826075 1.353370 8 N 7.157659 4.704260 5.976139 4.774207 2.188291 9 N 9.348756 12.810185 15.745704 9.483530 11.049817 10 C 3.851437 2.892441 5.669384 1.406347 2.467418 11 C 2.834923 3.111424 6.371610 2.391991 3.829814 12 C 3.662691 2.938376 6.369657 2.406746 1.449421 13 C 5.013817 2.370153 4.133453 2.419435 2.855170 14 C 3.921297 4.123567 6.400177 2.821505 5.019269 15 C 1.745436 4.152766 7.837688 3.015302 4.310448 16 C 5.233207 1.352592 3.588133 3.734142 3.366613 17 C 6.249766 3.613818 3.610372 2.745667 3.616521 18 C 2.534640 6.245914 9.961513 4.363333 5.652030 19 C 6.540946 2.333366 2.343624 4.864352 4.393291 20 C 7.397937 4.108289 2.353728 4.133500 4.589537 21 C 5.940866 3.567636 5.813806 4.190027 1.340724 22 C 1.715844 6.005109 10.144849 5.112164 5.864803 23 C 7.495853 3.587786 1.340772 4.989367 4.890912 24 C 3.982047 7.620042 11.114132 5.148085 6.601100 25 C 7.097711 5.180887 6.301265 4.034380 2.089026 26 C 4.706726 8.722473 12.421274 6.529879 7.783198 27 C 4.968609 8.017560 11.037061 4.833329 6.602293 28 C 6.080645 9.989975 13.519628 7.444803 8.787805 29 C 6.287025 9.378258 12.253709 6.004634 7.757059 30 C 6.760102 10.285261 13.444565 7.220275 8.777011 31 C 8.191293 11.677882 14.705061 8.448371 10.014704 32 H 2.775938 2.365773 6.077566 3.304110 4.076257 33 H 3.336602 3.903158 7.419744 2.567152 2.075234 34 H 3.342481 2.315206 6.388792 3.352289 2.059572 35 H 4.387217 4.972925 6.948360 2.531341 5.200809 36 H 4.788399 3.935594 5.469984 3.112595 5.151755 37 H 3.828374 4.638682 7.093544 3.848324 5.928572 38 H 5.213376 4.583510 6.352679 0.972432 2.489889 39 H 6.456345 4.491545 4.493569 2.327626 3.852558 40 H 6.947529 2.570582 2.608062 5.835945 5.082159 41 H 8.350650 5.191191 2.597328 4.752525 5.396523 42 H 5.819536 3.141924 5.825314 4.845627 2.128206 43 H 2.452854 6.813760 11.103357 6.151763 6.680159 44 H 8.044414 6.183193 6.756189 4.635468 3.129852 45 H 4.440713 8.713819 12.665940 7.041136 8.076681 46 H 4.896759 7.383237 10.108289 3.878792 5.884486 47 H 6.781887 10.856888 14.516517 8.491905 9.724558 48 H 7.107944 9.841340 12.363907 6.144464 8.017841 6 7 8 9 10 6 N 0.000000 7 N 5.128710 0.000000 8 N 6.977025 2.255001 0.000000 9 N 7.611964 10.690124 12.758926 0.000000 10 C 3.201958 2.981208 4.423804 10.330176 0.000000 11 C 2.490947 4.471820 5.864112 10.044598 1.558469 12 C 3.546701 2.429836 3.603242 10.344882 1.548969 13 C 4.651234 3.361912 4.202528 11.776955 1.536031 14 C 3.033988 5.406783 6.925941 10.125916 2.553597 15 C 1.297101 4.929654 6.486094 8.868925 2.546648 16 C 5.508860 4.202376 4.384163 12.882409 2.574553 17 C 5.474615 3.648214 4.514169 12.164847 2.548105 18 C 1.379163 6.025013 7.798662 6.864967 4.409788 19 C 6.841735 5.097206 4.855263 14.181103 3.864371 20 C 6.814161 4.638035 4.972132 13.521337 3.842374 21 C 6.045298 2.199915 1.323249 12.291569 3.533645 22 C 2.313953 6.501239 7.981583 7.766921 4.790925 23 C 7.380040 5.253990 5.111442 14.447202 4.328620 24 C 2.457775 6.734861 8.664275 5.389477 5.513577 25 C 6.438901 1.321936 1.355270 11.794671 4.084965 26 C 3.735781 7.970081 9.815244 4.831764 6.816724 27 C 2.840071 6.456389 8.559898 4.832802 5.542865 28 C 4.873351 8.815400 10.740456 3.509203 7.909199 29 C 4.222730 7.468848 9.602189 3.510190 6.836627 30 C 5.068971 8.592955 10.644289 2.595227 7.918847 31 C 6.470231 9.723188 11.790171 1.159907 9.240116 32 H 3.327753 4.961747 5.978107 10.939366 2.141036 33 H 2.958238 2.719623 4.199308 9.357950 2.164172 34 H 3.984458 3.304806 3.917195 10.987604 2.197613 35 H 2.806617 5.333228 7.109614 9.343558 2.828945 36 H 4.067822 5.511724 6.830692 11.088660 2.770946 37 H 3.275248 6.411638 7.883539 10.194060 3.500335 38 H 3.767243 1.994485 4.084684 9.645506 1.934834 39 H 5.244902 3.546470 4.833595 11.460740 2.712245 40 H 7.577521 5.918624 5.380278 15.024123 4.726070 41 H 7.553706 5.223317 5.576252 13.927914 4.711130 42 H 6.370272 3.227705 2.152408 12.887274 3.924268 43 H 3.356419 7.349200 8.728618 7.731811 5.807154 44 H 7.161087 2.101089 2.150113 11.994027 4.924062 45 H 4.090983 8.427706 10.126042 5.633788 7.124795 46 H 2.470232 5.641508 7.811753 5.650898 4.739245 47 H 5.836334 9.796581 11.662061 3.491280 8.897550 48 H 4.855128 7.552775 9.740701 3.492704 7.149150 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526494 2.528504 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507426 2.898749 3.870192 2.494991 0.000000 16 C 3.168596 3.087734 1.393788 3.843083 4.491975 17 C 3.564828 3.640089 1.394835 3.625712 4.911126 18 C 3.672512 4.406935 5.888868 4.292926 2.217589 19 C 4.448673 4.387784 2.448884 4.865598 5.831367 20 C 4.742554 4.799638 2.438428 4.687736 6.166939 21 C 4.829152 2.528578 3.455761 6.032739 5.411968 22 C 3.915522 4.547914 6.180646 4.770626 2.436396 23 C 5.075032 5.074516 2.792690 5.195468 6.528469 24 C 4.940209 5.517300 7.019168 5.351685 3.585571 25 C 5.612382 3.474717 4.082242 6.531047 6.171316 26 C 6.159801 6.697097 8.324826 6.588085 4.722598 27 C 5.223607 5.702379 7.005753 5.439373 4.124995 28 C 7.353191 7.809726 9.421951 7.673071 5.972282 29 C 6.584911 6.972124 8.273869 6.707129 5.509740 30 C 7.536856 7.930394 9.400769 7.725827 6.302169 31 C 8.917546 9.253696 10.702326 9.039783 7.719357 32 H 1.093468 2.822026 2.633796 2.149959 2.110413 33 H 2.842456 1.091674 3.462273 4.182332 2.623350 34 H 2.745631 1.089025 2.864081 4.224506 3.068266 35 H 2.166967 4.188970 3.543382 1.090504 2.754199 36 H 2.171127 4.245856 2.706129 1.092575 3.447287 37 H 2.163815 4.705964 4.019080 1.092491 2.726415 38 H 3.224084 2.423403 2.714991 3.778765 3.754273 39 H 3.750653 3.881727 2.129996 3.627297 4.936287 40 H 5.162457 5.067557 3.424270 5.647805 6.474512 41 H 5.623026 5.708146 3.422477 5.388876 7.022418 42 H 4.986649 2.864447 3.751589 6.271701 5.566000 43 H 4.950512 5.418683 7.180151 5.814017 3.496091 44 H 6.467821 4.457815 4.880329 7.254513 7.021386 45 H 6.338978 6.915997 8.606230 6.862026 4.846486 46 H 4.579276 5.054686 6.143909 4.723343 3.723814 47 H 8.289079 8.735979 10.413621 8.629521 6.866351 48 H 7.051661 7.371292 8.509302 7.061067 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629245 6.795501 0.000000 19 C 1.383825 2.782931 7.990964 0.000000 20 C 2.755983 1.390652 8.134267 2.424456 0.000000 21 C 3.507460 4.150133 6.834336 4.228042 4.783213 22 C 6.653992 7.279248 1.367493 8.009154 8.549086 23 C 2.365001 2.384211 8.634186 1.386008 1.384999 24 C 7.898606 7.768180 1.475716 9.252257 9.141066 25 C 4.679834 4.176720 7.309197 5.291851 4.839217 26 C 9.122438 9.132771 2.510164 10.487809 10.500052 27 C 8.070528 7.526607 2.483627 9.377260 8.904915 28 C 10.311099 10.121006 3.780563 11.669237 11.501228 29 C 9.388930 8.691836 3.763268 10.677488 10.058554 30 C 10.431996 9.925667 4.269776 11.756972 11.303097 31 C 11.779525 11.144918 5.705073 13.089512 12.511920 32 H 2.752662 3.847540 4.310250 3.981541 4.817577 33 H 4.137878 4.472837 3.614563 5.461296 5.724955 34 H 2.924096 4.162127 4.691554 4.203914 5.160115 35 H 4.569076 3.833385 4.108231 5.591191 4.990710 36 H 3.382830 3.002425 5.356061 4.169257 3.852666 37 H 4.562541 4.628521 4.322261 5.530384 5.582860 38 H 3.997700 2.875676 4.910806 5.046254 4.189745 39 H 3.350407 1.082991 6.585569 3.865882 2.145747 40 H 2.151637 3.865307 8.646187 1.082430 3.409726 41 H 3.839016 2.163344 8.900938 3.399592 1.083106 42 H 3.408153 4.635738 7.084783 4.055900 5.149397 43 H 7.571051 8.316348 2.212135 8.915904 9.573282 44 H 5.564379 4.715914 8.036147 6.059636 5.269606 45 H 9.261022 9.534267 2.740452 10.626904 10.874312 46 H 7.292777 6.555234 2.672249 8.557405 7.925240 47 H 11.250925 11.156288 4.655165 12.616693 12.534216 48 H 9.713876 8.762275 4.630495 10.948630 10.096743 21 22 23 24 25 21 C 0.000000 22 C 6.883720 0.000000 23 C 4.793979 8.842640 0.000000 24 C 7.836858 2.538234 9.782007 0.000000 25 C 2.090758 7.714240 5.337684 8.011695 0.000000 26 C 8.962184 3.032476 11.089379 1.400409 9.214370 27 C 7.904654 3.763386 9.719241 1.400180 7.717552 28 C 9.991525 4.412568 12.187452 2.421603 10.032027 29 C 9.051431 4.946513 10.949318 2.421762 8.671476 30 C 10.032782 5.208661 12.125497 2.794251 9.786885 31 C 11.264186 6.620023 13.397070 4.229571 10.866648 32 H 4.832411 4.221650 4.844502 5.693784 5.970331 33 H 3.239834 3.839526 6.111252 4.610052 3.884114 34 H 2.644988 4.512870 5.148821 5.949064 4.135966 35 H 6.342216 4.879193 5.738603 4.915922 6.512676 36 H 6.020578 5.792041 4.340034 6.411958 6.495242 37 H 6.910551 4.657961 5.956840 5.393585 7.551835 38 H 3.706178 5.655058 5.089528 5.584739 3.186857 39 H 4.601324 7.259731 3.369525 7.387626 4.190758 40 H 4.716422 8.514397 2.161246 9.971964 6.020303 41 H 5.589488 9.419024 2.144021 9.810758 5.315691 42 H 1.080335 6.930173 4.875636 8.206649 3.150128 43 H 7.622459 1.079864 9.812716 2.942940 8.518557 44 H 3.134926 8.552242 5.900772 8.602833 1.080376 45 H 9.178695 2.745592 11.343459 2.162022 9.655661 46 H 7.215082 4.024574 8.804336 2.146265 6.909105 47 H 10.891838 5.076202 13.183324 3.404404 10.994576 48 H 9.318590 5.884785 11.090299 3.404816 8.700487 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408076 1.399810 1.399257 0.000000 31 C 3.720125 3.720717 2.453987 2.454444 1.435320 32 H 6.804433 6.147612 8.073924 7.526064 8.390387 33 H 5.750862 4.818623 6.824196 6.056536 6.956053 34 H 7.015408 6.353311 8.221934 7.662915 8.507969 35 H 6.210136 4.758017 7.160900 5.938455 7.045246 36 H 7.669186 6.419553 8.737477 7.657922 8.733919 37 H 6.493498 5.653039 7.607509 6.899692 7.786045 38 H 6.944124 5.171963 7.784568 6.247358 7.483112 39 H 8.780627 6.968173 9.661147 8.040776 9.333579 40 H 11.149554 10.204495 12.379699 11.531958 12.556074 41 H 11.192477 9.447344 12.120970 10.522425 11.817561 42 H 9.263696 8.440656 10.375395 9.645206 10.549489 43 H 2.930454 4.299399 4.259052 5.300283 5.283863 44 H 9.809123 8.158241 10.519433 8.992933 10.147431 45 H 1.084320 3.401955 2.131926 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147791 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270072 3.313874 0.000000 34 H 9.872059 2.594753 1.778500 0.000000 35 H 8.294586 3.058488 4.278972 4.728825 0.000000 36 H 10.021433 2.493456 4.742652 4.532189 1.775994 37 H 9.104983 2.475121 4.897093 4.856683 1.774472 38 H 8.649638 4.034891 2.569637 3.478559 3.478431 39 H 10.483906 4.302102 4.508548 4.618760 3.515513 40 H 13.915303 4.512847 6.141350 4.678989 6.467933 41 H 12.962874 5.792893 6.572444 6.160326 5.545476 42 H 11.829236 4.755478 3.633475 2.541237 6.740808 43 H 6.623967 5.157246 4.670335 5.287226 5.937299 44 H 11.131895 6.907477 4.774188 5.187607 7.119965 45 H 4.583852 6.829560 6.007294 7.069223 6.643067 46 H 4.598121 5.586620 4.272945 5.818126 3.955116 47 H 2.675286 8.948474 7.739502 9.080433 8.161406 48 H 2.675748 8.057731 6.506776 8.165948 6.183311 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813984 0.000000 39 H 3.143452 4.684446 2.397764 0.000000 40 H 4.979171 6.186115 6.023270 4.948234 0.000000 41 H 4.515230 6.282295 4.737438 2.494681 4.297681 42 H 6.246841 7.042608 4.523109 5.258013 4.312452 43 H 6.830860 5.624793 6.643509 8.317701 9.353763 44 H 7.182751 8.308140 3.710941 4.566123 6.818854 45 H 7.950092 6.656877 7.497067 9.292676 11.200933 46 H 5.626418 5.096842 4.212966 5.940894 9.436904 47 H 9.706071 8.494147 8.831092 10.722172 13.289948 48 H 7.927448 7.346731 6.302117 8.005848 11.860353 41 42 43 44 45 41 H 0.000000 42 H 6.046202 0.000000 43 H 10.462238 7.600919 0.000000 44 H 5.546889 4.165932 9.359528 0.000000 45 H 11.636213 9.358198 2.296398 10.332078 0.000000 46 H 8.423827 7.820273 4.765296 7.319920 4.294493 47 H 13.174181 11.229146 4.716397 11.492120 2.455405 48 H 10.457861 10.006062 6.316216 8.898686 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833499 0.0627598 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2720490322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2299209403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000002 0.000009 0.000001 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000001 0.000006 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2392 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 0.000000662 -0.000003185 -0.000001996 2 9 0.000000431 -0.000002116 -0.000000406 3 9 0.000000097 0.000001777 0.000000450 4 8 -0.000000360 0.000001581 0.000000779 5 7 0.000000919 -0.000000626 0.000003084 6 7 -0.000000173 -0.000000305 -0.000001529 7 7 -0.000000174 0.000000533 0.000003619 8 7 0.000000256 -0.000000745 0.000005246 9 7 -0.000000278 0.000001672 -0.000000221 10 6 0.000000082 0.000000081 -0.000000184 11 6 0.000000022 -0.000000385 -0.000001780 12 6 0.000000001 -0.000001239 0.000001641 13 6 0.000000207 0.000000689 0.000000262 14 6 -0.000000121 0.000001086 -0.000002675 15 6 0.000000291 -0.000001163 -0.000001724 16 6 -0.000000486 -0.000000744 -0.000000151 17 6 -0.000000238 0.000002092 0.000000549 18 6 0.000000040 -0.000001400 -0.000001803 19 6 0.000000520 -0.000000199 0.000000171 20 6 -0.000000590 0.000002579 0.000000613 21 6 -0.000000273 -0.000001425 0.000003828 22 6 0.000000360 -0.000002911 -0.000001789 23 6 -0.000000668 0.000001379 -0.000000127 24 6 0.000000229 -0.000000700 -0.000001271 25 6 -0.000000029 0.000000530 0.000004736 26 6 0.000000107 -0.000001500 -0.000001606 27 6 -0.000000190 0.000000611 -0.000000597 28 6 0.000000204 -0.000001180 -0.000001222 29 6 -0.000000489 0.000001683 -0.000000711 30 6 -0.000000247 0.000000497 -0.000000647 31 6 0.000000222 0.000001540 -0.000000958 32 1 -0.000000023 -0.000001162 -0.000002041 33 1 0.000000130 -0.000001324 0.000001304 34 1 0.000000563 -0.000002286 0.000000990 35 1 -0.000000356 0.000001977 -0.000002452 36 1 -0.000000328 0.000001581 -0.000002834 37 1 -0.000000182 0.000000655 -0.000004000 38 1 -0.000000319 0.000001516 0.000001611 39 1 -0.000000495 0.000003139 0.000000575 40 1 0.000000101 -0.000001116 -0.000000375 41 1 -0.000000541 0.000003808 0.000000750 42 1 0.000000659 -0.000002725 0.000003383 43 1 0.000000541 -0.000003960 -0.000001970 44 1 -0.000000094 0.000001455 0.000005904 45 1 0.000000402 -0.000002629 -0.000002348 46 1 -0.000000286 0.000001534 -0.000000334 47 1 0.000000259 -0.000001584 -0.000001833 48 1 -0.000000367 0.000002610 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000141 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 79 110 178 DE= 1.50D-11 DEPred=-2.80D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00310 0.00353 0.00394 0.00463 0.00525 Eigenvalues --- 0.00753 0.01097 0.01295 0.01497 0.01629 Eigenvalues --- 0.01857 0.01986 0.02018 0.02100 0.02126 Eigenvalues --- 0.02151 0.02177 0.02195 0.02206 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02260 0.02280 Eigenvalues --- 0.02285 0.02296 0.02317 0.02427 0.02506 Eigenvalues --- 0.02562 0.02771 0.03580 0.04147 0.04197 Eigenvalues --- 0.05012 0.05316 0.05463 0.05616 0.05641 Eigenvalues --- 0.05716 0.05986 0.06576 0.07030 0.07116 Eigenvalues --- 0.07852 0.08678 0.08969 0.09349 0.12577 Eigenvalues --- 0.14611 0.15302 0.15421 0.15886 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16019 Eigenvalues --- 0.16035 0.16159 0.16178 0.16453 0.17169 Eigenvalues --- 0.18040 0.19740 0.22018 0.22125 0.22321 Eigenvalues --- 0.22898 0.23084 0.23295 0.24077 0.24255 Eigenvalues --- 0.24603 0.24890 0.24963 0.25181 0.25235 Eigenvalues --- 0.25850 0.25970 0.26762 0.27436 0.27928 Eigenvalues --- 0.29144 0.29664 0.30288 0.31373 0.32320 Eigenvalues --- 0.33013 0.33734 0.33921 0.34523 0.34541 Eigenvalues --- 0.34656 0.34725 0.34782 0.35165 0.35451 Eigenvalues --- 0.35497 0.35524 0.35552 0.35665 0.35694 Eigenvalues --- 0.35762 0.35834 0.36089 0.36350 0.36541 Eigenvalues --- 0.36575 0.40900 0.42127 0.42690 0.43149 Eigenvalues --- 0.43641 0.44348 0.44944 0.46104 0.46771 Eigenvalues --- 0.46915 0.47628 0.47655 0.47904 0.48441 Eigenvalues --- 0.48874 0.49449 0.49777 0.50847 0.52418 Eigenvalues --- 0.52646 0.53770 0.55233 0.56535 0.61354 Eigenvalues --- 0.65282 0.65960 1.29147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.11155229D-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= 3.09749319D-03 Quartic linear search produced a step of -0.45767. Iteration 1 RMS(Cart)= 0.00004919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24248 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.741432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705575 2.595686 2 9 0 -3.549857 -0.990119 1.769180 3 9 0 -6.992518 -0.954747 -1.395862 4 8 0 -0.814894 0.233562 -1.268223 5 7 0 -2.115184 2.018404 0.699866 6 7 0 1.554672 -1.054380 0.250366 7 7 0 -1.846323 2.725101 -0.422588 8 7 0 -3.654753 3.571713 0.625200 9 7 0 8.629448 0.996708 -1.668651 10 6 0 -1.513361 -0.223599 -0.136428 11 6 0 -0.879289 -1.582898 0.286754 12 6 0 -1.363333 0.816515 1.001535 13 6 0 -2.998600 -0.432841 -0.467599 14 6 0 -0.818273 -2.562447 -0.889759 15 6 0 0.488373 -1.411265 0.896981 16 6 0 -3.943181 -0.800825 0.488958 17 6 0 -3.470809 -0.251734 -1.767516 18 6 0 2.657445 -0.985990 1.075778 19 6 0 -5.286573 -0.982299 0.210862 20 6 0 -4.810229 -0.423496 -2.099727 21 6 0 -3.199238 2.529247 1.301039 22 6 0 2.415493 -1.303223 2.383777 23 6 0 -5.696066 -0.785842 -1.098619 24 6 0 3.952181 -0.574307 0.499658 25 6 0 -2.796543 3.644119 -0.421217 26 6 0 5.150542 -0.725558 1.208319 27 6 0 3.987664 -0.017189 -0.784424 28 6 0 6.355404 -0.321180 0.656515 29 6 0 5.187261 0.388680 -1.347547 30 6 0 6.376806 0.239224 -0.626043 31 6 0 7.622608 0.657909 -1.202957 32 1 0 -1.531822 -1.999894 1.058755 33 1 0 -0.308627 1.079669 1.102014 34 1 0 -1.729301 0.428595 1.951041 35 1 0 -0.158140 -2.178183 -1.668067 36 1 0 -1.813837 -2.714033 -1.313543 37 1 0 -0.436550 -3.528316 -0.550758 38 1 0 -1.009699 1.181036 -1.368055 39 1 0 -2.757259 0.025013 -2.533757 40 1 0 -5.983815 -1.264644 0.989187 41 1 0 -5.164388 -0.280491 -3.113256 42 1 0 -3.607909 2.119710 2.213394 43 1 0 3.100207 -1.310121 3.218778 44 1 0 -2.865053 4.390448 -1.199363 45 1 0 5.151565 -1.173715 2.195690 46 1 0 3.060924 0.095319 -1.334386 47 1 0 7.278858 -0.443004 1.210958 48 1 0 5.206565 0.821755 -2.341171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601468 4.266524 6.292170 0.000000 5 N 5.072931 3.500418 6.084413 2.958004 0.000000 6 N 2.560173 5.326081 8.704851 3.095117 4.807483 7 N 5.961462 4.637750 6.400926 2.826077 1.353370 8 N 7.157619 4.704253 5.976136 4.774212 2.188291 9 N 9.348758 12.810216 15.745742 9.483582 11.049925 10 C 3.851422 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371604 2.391992 3.829814 12 C 3.662660 2.938382 6.369662 2.406745 1.449421 13 C 5.013802 2.370152 4.133453 2.419435 2.855170 14 C 3.921310 4.123557 6.400167 2.821508 5.019270 15 C 1.745436 4.152758 7.837683 3.015306 4.310452 16 C 5.233188 1.352592 3.588132 3.734142 3.366616 17 C 6.249755 3.613817 3.610372 2.745667 3.616520 18 C 2.534640 6.245912 9.961514 4.363346 5.652051 19 C 6.540927 2.333366 2.343623 4.864352 4.393296 20 C 7.397925 4.108289 2.353728 4.133500 4.589538 21 C 5.940822 3.567636 5.813816 4.190033 1.340725 22 C 1.715844 6.005095 10.144840 5.112163 5.864793 23 C 7.495837 3.587786 1.340772 4.989367 4.890916 24 C 3.982047 7.620050 11.114142 5.148112 6.601147 25 C 7.097682 5.180877 6.301246 4.034384 2.089026 26 C 4.706723 8.722471 12.421279 6.529900 7.783227 27 C 4.968612 8.017587 11.037085 4.833374 6.602386 28 C 6.080643 9.989980 13.519641 7.444833 8.787855 29 C 6.287028 9.378289 12.253740 6.004683 7.757165 30 C 6.760103 10.285282 13.444590 7.220317 8.777096 31 C 8.191295 11.677909 14.705093 8.448418 10.014802 32 H 2.775940 2.365759 6.077556 3.304109 4.076252 33 H 3.336579 3.903166 7.419746 2.567144 2.075234 34 H 3.342437 2.315221 6.388806 3.352289 2.059572 35 H 4.387229 4.972918 6.948353 2.531346 5.200814 36 H 4.788410 3.935584 5.469972 3.112596 5.151755 37 H 3.828398 4.638668 7.093531 3.848327 5.928572 38 H 5.213364 4.583510 6.352674 0.972432 2.489895 39 H 6.456339 4.491545 4.493568 2.327627 3.852556 40 H 6.947508 2.570584 2.608060 5.835945 5.082166 41 H 8.350640 5.191191 2.597329 4.752525 5.396523 42 H 5.819483 3.141932 5.825341 4.845631 2.128205 43 H 2.452853 6.813742 11.103346 6.151760 6.680142 44 H 8.044390 6.183180 6.756159 4.635472 3.129852 45 H 4.440707 8.713803 12.665937 7.041148 8.076680 46 H 4.896765 7.383273 10.108319 3.878847 5.884601 47 H 6.781883 10.856888 14.516527 8.491931 9.724596 48 H 7.107949 9.841382 12.363947 6.144523 8.017973 6 7 8 9 10 6 N 0.000000 7 N 5.128753 0.000000 8 N 6.977058 2.255001 0.000000 9 N 7.611967 10.690266 12.759075 0.000000 10 C 3.201973 2.981205 4.423802 10.330219 0.000000 11 C 2.490947 4.471820 5.864108 10.044603 1.558469 12 C 3.546725 2.429836 3.603241 10.344952 1.548969 13 C 4.651244 3.361898 4.202522 11.776996 1.536031 14 C 3.033976 5.406782 6.925939 10.125891 2.553598 15 C 1.297101 4.929664 6.486095 8.868929 2.546650 16 C 5.508866 4.202366 4.384157 12.882445 2.574552 17 C 5.474627 3.648195 4.514163 12.164892 2.548105 18 C 1.379164 6.025050 7.798687 6.864969 4.409797 19 C 6.841738 5.097194 4.855259 14.181138 3.864371 20 C 6.814170 4.638016 4.972126 13.521380 3.842374 21 C 6.045325 2.199915 1.323249 12.291686 3.533646 22 C 2.313954 6.501242 7.981571 7.766923 4.790920 23 C 7.380045 5.253975 5.111438 14.447241 4.328620 24 C 2.457777 6.734930 8.664334 5.389478 5.513597 25 C 6.438943 1.321936 1.355270 11.794835 4.084961 26 C 3.735784 7.970133 9.815283 4.831764 6.816738 27 C 2.840071 6.456507 8.560011 4.832805 5.542903 28 C 4.873354 8.815477 10.740524 3.509202 7.909220 29 C 4.222731 7.468984 9.602325 3.510193 6.836669 30 C 5.068973 8.593069 10.644401 2.595228 7.918881 31 C 6.470234 9.723318 11.790304 1.159907 9.240155 32 H 3.327752 4.961740 5.978094 10.939368 2.141034 33 H 2.958268 2.719626 4.199309 9.358025 2.164170 34 H 3.984469 3.304806 3.917194 10.987657 2.197616 35 H 2.806606 5.333233 7.109619 9.343534 2.828947 36 H 4.067813 5.511717 6.830687 11.088638 2.770946 37 H 3.275228 6.411638 7.883534 10.194010 3.500335 38 H 3.767276 1.994488 4.084693 9.645594 1.934834 39 H 5.244919 3.546451 4.833590 11.460789 2.712246 40 H 7.577522 5.918615 5.380275 15.024156 4.726070 41 H 7.553716 5.223297 5.576246 13.927959 4.711129 42 H 6.370288 3.227705 2.152409 12.887370 3.924270 43 H 3.356420 7.349199 8.728599 7.731813 5.807146 44 H 7.161133 2.101088 2.150113 11.994217 4.924057 45 H 4.090987 8.427728 10.126044 5.633786 7.124798 46 H 2.470231 5.641649 7.811889 5.650902 4.739293 47 H 5.836336 9.796647 11.662114 3.491277 8.897567 48 H 4.855128 7.552942 9.740872 3.492709 7.149201 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843075 4.491970 17 C 3.564828 3.640089 1.394835 3.625713 4.911128 18 C 3.672512 4.406948 5.888874 4.292920 2.217589 19 C 4.448666 4.387790 2.448884 4.865587 5.831361 20 C 4.742552 4.799640 2.438428 4.687734 6.166939 21 C 4.829149 2.528577 3.455763 6.032739 5.411966 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075027 5.074521 2.792690 5.195461 6.528465 24 C 4.940211 5.517332 7.019185 5.351673 3.585572 25 C 5.612379 3.474717 4.082228 6.531045 6.171323 26 C 6.159803 6.697113 8.324837 6.588083 4.722599 27 C 5.223609 5.702445 7.005785 5.439343 4.124997 28 C 7.353193 7.809757 9.421969 7.673062 5.972283 29 C 6.584914 6.972196 8.273907 6.707097 5.509742 30 C 7.536859 7.930450 9.400799 7.725805 6.302171 31 C 8.917550 9.253760 10.702362 9.039759 7.719360 32 H 1.093468 2.822025 2.633791 2.149959 2.110413 33 H 2.842459 1.091674 3.462272 4.182333 2.623357 34 H 2.745629 1.089025 2.864090 4.224506 3.068258 35 H 2.166967 4.188971 3.543383 1.090504 2.754199 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705964 4.019077 1.092491 2.726414 38 H 3.224086 2.423404 2.714986 3.778766 3.754282 39 H 3.750657 3.881726 2.129997 3.627305 4.936293 40 H 5.162449 5.067566 3.424270 5.647792 6.474505 41 H 5.623025 5.708147 3.422477 5.388876 7.022419 42 H 4.986644 2.864444 3.751599 6.271700 5.565991 43 H 4.950511 5.418666 7.180142 5.814024 3.496090 44 H 6.467818 4.457815 4.880311 7.254510 7.021396 45 H 6.338980 6.915991 8.606231 6.862036 4.846487 46 H 4.579278 5.054770 6.143949 4.723302 3.723817 47 H 8.289081 8.736001 10.413635 8.629517 6.866352 48 H 7.051664 7.371382 8.509349 7.061026 6.142747 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629246 6.795509 0.000000 19 C 1.383825 2.782930 7.990964 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507464 4.150137 6.834352 4.228051 4.783220 22 C 6.653982 7.279245 1.367493 8.009143 8.549082 23 C 2.365001 2.384211 8.634188 1.386008 1.384998 24 C 7.898618 7.768198 1.475717 9.252266 9.141082 25 C 4.679821 4.176701 7.309233 5.291835 4.839196 26 C 9.122442 9.132786 2.510164 10.487812 10.500065 27 C 8.070556 7.526639 2.483628 9.377286 8.904944 28 C 10.311110 10.121029 3.780563 11.669247 11.501249 29 C 9.388964 8.691874 3.763269 10.677519 10.058589 30 C 10.432021 9.925700 4.269777 11.756995 11.303128 31 C 11.779556 11.144957 5.705075 13.089542 12.511957 32 H 2.752652 3.847537 4.310249 3.981530 4.817572 33 H 4.137884 4.472833 3.614584 5.461302 5.724952 34 H 2.924111 4.162134 4.691554 4.203930 5.160126 35 H 4.569071 3.833389 4.108227 5.591184 4.990711 36 H 3.382821 3.002426 5.356057 4.169245 3.852663 37 H 4.562530 4.628522 4.322250 5.530370 5.582856 38 H 3.997698 2.875667 4.910831 5.046251 4.189737 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839015 2.163344 8.900944 3.399592 1.083106 42 H 3.408169 4.635751 7.084786 4.055923 5.149416 43 H 7.571038 8.316343 2.212136 8.915890 9.573275 44 H 5.564360 4.715888 8.036189 6.059613 5.269575 45 H 9.261015 9.534274 2.740453 10.626896 10.874318 46 H 7.292815 6.555271 2.672249 8.557439 7.925274 47 H 11.250932 11.156308 4.655165 12.616698 12.534235 48 H 9.713921 8.762322 4.630496 10.948673 10.096788 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793989 8.842633 0.000000 24 C 7.836903 2.538234 9.782019 0.000000 25 C 2.090758 7.714241 5.337665 8.011766 0.000000 26 C 8.962208 3.032473 11.089387 1.400409 9.214425 27 C 7.904748 3.763389 9.719268 1.400180 7.717678 28 C 9.991573 4.412566 12.187467 2.421603 10.032111 29 C 9.051541 4.946515 10.949351 2.421762 8.671626 30 C 10.032869 5.208662 12.125524 2.794252 9.787012 31 C 11.264291 6.620025 13.397103 4.229572 10.866797 32 H 4.832401 4.221650 4.844493 5.693784 5.970321 33 H 3.239833 3.839521 6.111254 4.610092 3.884117 34 H 2.644987 4.512845 5.148836 5.949081 4.135965 35 H 6.342221 4.879199 5.738598 4.915911 6.512681 36 H 6.020578 5.792045 4.340024 6.411949 6.495233 37 H 6.910547 4.657970 5.956830 5.393561 7.551832 38 H 3.706186 5.655062 5.089523 5.584785 3.186863 39 H 4.601326 7.259732 3.369525 7.387650 4.190740 40 H 4.716432 8.514384 2.161245 9.971971 6.020290 41 H 5.589494 9.419021 2.144021 9.810775 5.315668 42 H 1.080335 6.930142 4.875661 8.206679 3.150129 43 H 7.622432 1.079864 9.812706 2.942940 8.518552 44 H 3.134926 8.552248 5.900744 8.602914 1.080376 45 H 9.178684 2.745585 11.343457 2.162022 9.655680 46 H 7.215199 4.024579 8.804369 2.146265 6.909253 47 H 10.891872 5.076199 13.183335 3.404404 10.994647 48 H 9.318731 5.884789 11.090342 3.404816 8.700673 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804431 6.147613 8.073922 7.526065 8.390387 33 H 5.750884 4.818698 6.824233 6.056616 6.956115 34 H 7.015408 6.353359 8.221948 7.662970 8.508008 35 H 6.210138 4.757983 7.160894 5.938420 7.045225 36 H 7.669184 6.419528 8.737470 7.657895 8.733900 37 H 6.493488 5.652988 7.607488 6.899636 7.786003 38 H 6.944161 5.172040 7.784618 6.247444 7.483184 39 H 8.780649 6.968208 9.661176 8.040817 9.333617 40 H 11.149553 10.204519 12.379706 11.531988 12.556095 41 H 11.192492 9.447372 12.120992 10.522460 11.817593 42 H 9.263703 8.440733 10.375424 9.645298 10.549557 43 H 2.930450 4.299404 4.259050 5.300288 5.283865 44 H 9.809190 8.158380 10.519532 8.993101 10.147576 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797083 0.000000 33 H 8.270142 3.313878 0.000000 34 H 9.872106 2.594751 1.778499 0.000000 35 H 8.294563 3.058488 4.278971 4.728825 0.000000 36 H 10.021412 2.493456 4.742652 4.532192 1.775994 37 H 9.104936 2.475121 4.897096 4.856681 1.774472 38 H 8.649719 4.034890 2.569634 3.478562 3.478435 39 H 10.483950 4.302103 4.508540 4.618765 3.515524 40 H 13.915331 4.512834 6.141359 4.679007 6.467924 41 H 12.962913 5.792889 6.572439 6.160335 5.545478 42 H 11.829320 4.755468 3.633471 2.541233 6.740811 43 H 6.623971 5.157245 4.670325 5.287196 5.937307 44 H 11.132066 6.907466 4.774192 5.187606 7.119970 45 H 4.583852 6.829557 6.007293 7.069199 6.643082 46 H 4.598123 5.586623 4.273039 5.818192 3.955063 47 H 2.675286 8.948472 7.739530 9.080437 8.161407 48 H 2.675750 8.057733 6.506872 8.166021 6.183264 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813987 0.000000 39 H 3.143460 4.684455 2.397753 0.000000 40 H 4.979157 6.186096 6.023269 4.948233 0.000000 41 H 4.515228 6.282294 4.737429 2.494679 4.297680 42 H 6.246843 7.042603 4.523116 5.258023 4.312478 43 H 6.830866 5.624805 6.643510 8.317701 9.353747 44 H 7.182739 8.308137 3.710946 4.566099 6.818834 45 H 7.950102 6.656887 7.497087 9.292692 11.200920 46 H 5.626383 5.096776 4.213061 5.940933 9.436937 47 H 9.706069 8.494133 8.831137 10.722199 13.289949 48 H 7.927412 7.346662 6.302220 8.005897 11.860394 41 42 43 44 45 41 H 0.000000 42 H 6.046222 0.000000 43 H 10.462233 7.600879 0.000000 44 H 5.546855 4.165933 9.359529 0.000000 45 H 11.636222 9.358170 2.296386 10.332109 0.000000 46 H 8.423858 7.820373 4.765302 7.320080 4.294492 47 H 13.174202 11.229161 4.716392 11.492207 2.455404 48 H 10.457903 10.006183 6.316223 8.898894 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478932 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833521 0.0627592 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2706192852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2284911992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000001 0.000005 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000531 -0.000003108 -0.000001982 2 9 0.000000343 -0.000002096 -0.000000448 3 9 -0.000000224 0.000001748 0.000000311 4 8 -0.000000075 0.000001381 0.000000589 5 7 0.000000128 -0.000000830 0.000003031 6 7 0.000000278 -0.000000245 -0.000001613 7 7 -0.000000067 0.000000588 0.000003788 8 7 0.000000120 -0.000000754 0.000005199 9 7 -0.000000170 0.000001807 -0.000000444 10 6 0.000000014 0.000000208 0.000000008 11 6 -0.000000044 -0.000000482 -0.000001623 12 6 0.000000189 -0.000001214 0.000001409 13 6 -0.000000071 0.000000654 0.000000189 14 6 -0.000000200 0.000001090 -0.000002786 15 6 -0.000000038 -0.000001055 -0.000001581 16 6 -0.000000061 -0.000000534 0.000000045 17 6 -0.000000372 0.000002142 0.000000376 18 6 0.000000200 -0.000001329 -0.000001470 19 6 0.000000154 -0.000000227 0.000000006 20 6 -0.000000412 0.000002594 0.000000539 21 6 0.000000280 -0.000001558 0.000003703 22 6 0.000000424 -0.000003069 -0.000002029 23 6 -0.000000292 0.000001410 0.000000186 24 6 0.000000066 -0.000000661 -0.000001300 25 6 0.000000071 0.000000535 0.000004856 26 6 0.000000192 -0.000001465 -0.000001644 27 6 -0.000000030 0.000000692 -0.000000748 28 6 0.000000178 -0.000000843 -0.000001554 29 6 -0.000000134 0.000001407 -0.000000422 30 6 -0.000000125 0.000000632 -0.000000949 31 6 -0.000000556 0.000001152 -0.000000344 32 1 0.000000130 -0.000001258 -0.000001980 33 1 0.000000318 -0.000001343 0.000001481 34 1 0.000000389 -0.000002382 0.000000967 35 1 -0.000000313 0.000001978 -0.000002518 36 1 -0.000000275 0.000001605 -0.000002792 37 1 -0.000000182 0.000000658 -0.000004024 38 1 -0.000000330 0.000001626 0.000001687 39 1 -0.000000486 0.000003079 0.000000671 40 1 0.000000158 -0.000001115 -0.000000270 41 1 -0.000000579 0.000003804 0.000000762 42 1 0.000000541 -0.000002593 0.000003251 43 1 0.000000550 -0.000003942 -0.000002095 44 1 -0.000000149 0.000001472 0.000005921 45 1 0.000000409 -0.000002690 -0.000002278 46 1 -0.000000254 0.000001502 -0.000000391 47 1 0.000000218 -0.000001596 -0.000001793 48 1 -0.000000439 0.000002624 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000001625 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 0.000000092 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 110 179 DE= -4.50D-11 DEPred=-6.74D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00304 0.00332 0.00399 0.00443 0.00492 Eigenvalues --- 0.00722 0.01097 0.01278 0.01499 0.01612 Eigenvalues --- 0.01857 0.01984 0.02027 0.02100 0.02127 Eigenvalues --- 0.02151 0.02177 0.02196 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02250 0.02260 0.02278 Eigenvalues --- 0.02285 0.02289 0.02316 0.02437 0.02508 Eigenvalues --- 0.02563 0.02767 0.03572 0.04136 0.04278 Eigenvalues --- 0.05010 0.05306 0.05478 0.05616 0.05651 Eigenvalues --- 0.05727 0.05990 0.06582 0.06953 0.07105 Eigenvalues --- 0.07867 0.08732 0.08966 0.09350 0.12576 Eigenvalues --- 0.14610 0.15333 0.15439 0.15885 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16019 Eigenvalues --- 0.16035 0.16165 0.16178 0.16456 0.17168 Eigenvalues --- 0.18037 0.19775 0.22019 0.22126 0.22472 Eigenvalues --- 0.22913 0.23087 0.23292 0.24078 0.24271 Eigenvalues --- 0.24611 0.24881 0.24971 0.25193 0.25253 Eigenvalues --- 0.25889 0.25976 0.26767 0.27456 0.27980 Eigenvalues --- 0.29149 0.29680 0.30354 0.31427 0.32321 Eigenvalues --- 0.33052 0.33789 0.34021 0.34525 0.34541 Eigenvalues --- 0.34658 0.34740 0.34775 0.35213 0.35473 Eigenvalues --- 0.35497 0.35534 0.35609 0.35676 0.35729 Eigenvalues --- 0.35811 0.35887 0.36095 0.36396 0.36564 Eigenvalues --- 0.36663 0.40904 0.42149 0.42690 0.43154 Eigenvalues --- 0.43628 0.44366 0.45456 0.46113 0.46787 Eigenvalues --- 0.46957 0.47653 0.47692 0.47919 0.48456 Eigenvalues --- 0.49421 0.49627 0.49811 0.51141 0.52396 Eigenvalues --- 0.52648 0.53882 0.55282 0.56649 0.61383 Eigenvalues --- 0.65514 0.65961 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.35592358D-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= 3.03891244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012625 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 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.385845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705464 2.595671 2 9 0 -3.549829 -0.990215 1.769151 3 9 0 -6.992509 -0.954821 -1.395871 4 8 0 -0.814918 0.233671 -1.268213 5 7 0 -2.115280 2.018418 0.699921 6 7 0 1.554703 -1.054321 0.250349 7 7 0 -1.846469 2.725140 -0.422530 8 7 0 -3.654929 3.571649 0.625290 9 7 0 8.629579 0.996423 -1.668681 10 6 0 -1.513372 -0.223540 -0.136430 11 6 0 -0.879262 -1.582832 0.286718 12 6 0 -1.363378 0.816553 1.001557 13 6 0 -2.998605 -0.432817 -0.467605 14 6 0 -0.818220 -2.562347 -0.889819 15 6 0 0.488394 -1.411185 0.896958 16 6 0 -3.943168 -0.800879 0.488940 17 6 0 -3.470827 -0.251666 -1.767511 18 6 0 2.657468 -0.985926 1.075773 19 6 0 -5.286554 -0.982389 0.210842 20 6 0 -4.810244 -0.423458 -2.099723 21 6 0 -3.199353 2.529199 1.301112 22 6 0 2.415496 -1.303130 2.383775 23 6 0 -5.696061 -0.785885 -1.098627 24 6 0 3.952223 -0.574297 0.499654 25 6 0 -2.796735 3.644110 -0.421138 26 6 0 5.150556 -0.725449 1.208382 27 6 0 3.987755 -0.017343 -0.784497 28 6 0 6.355440 -0.321143 0.656573 29 6 0 5.187375 0.388455 -1.347627 30 6 0 6.376892 0.239092 -0.626059 31 6 0 7.622718 0.657695 -1.202981 32 1 0 -1.531787 -1.999865 1.058706 33 1 0 -0.308681 1.079748 1.102033 34 1 0 -1.729322 0.428598 1.951058 35 1 0 -0.158091 -2.178050 -1.668115 36 1 0 -1.813779 -2.713942 -1.313612 37 1 0 -0.436479 -3.528217 -0.550842 38 1 0 -1.009754 1.181141 -1.368023 39 1 0 -2.757291 0.025143 -2.533745 40 1 0 -5.983782 -1.264796 0.989157 41 1 0 -5.164413 -0.280416 -3.113243 42 1 0 -3.607992 2.119632 2.213468 43 1 0 3.100198 -1.310030 3.218785 44 1 0 -2.865292 4.390443 -1.199276 45 1 0 5.151544 -1.173471 2.195815 46 1 0 3.061038 0.095092 -1.334511 47 1 0 7.278871 -0.442891 1.211069 48 1 0 5.206717 0.821399 -2.341306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447246 0.000000 3 F 8.752876 4.676608 0.000000 4 O 4.601453 4.266522 6.292173 0.000000 5 N 5.072886 3.500436 6.084395 2.958009 0.000000 6 N 2.560172 5.326079 8.704870 3.095166 4.807558 7 N 5.961434 4.637754 6.400878 2.826074 1.353370 8 N 7.157568 4.704260 5.976074 4.774213 2.188290 9 N 9.348763 12.810285 15.745838 9.483707 11.050192 10 C 3.851397 2.892436 5.669383 1.406347 2.467418 11 C 2.834921 3.111387 6.371600 2.391993 3.829814 12 C 3.662618 2.938397 6.369658 2.406744 1.449421 13 C 5.013776 2.370151 4.133453 2.419435 2.855160 14 C 3.921332 4.123520 6.400162 2.821508 5.019268 15 C 1.745435 4.152731 7.837680 3.015316 4.310466 16 C 5.233147 1.352592 3.588132 3.734143 3.366619 17 C 6.249743 3.613817 3.610372 2.745670 3.616491 18 C 2.534640 6.245905 9.961528 4.363387 5.652121 19 C 6.540887 2.333367 2.343623 4.864354 4.393293 20 C 7.397910 4.108289 2.353728 4.133504 4.589509 21 C 5.940765 3.567656 5.813789 4.190037 1.340725 22 C 1.715843 6.005063 10.144831 5.112176 5.864808 23 C 7.495809 3.587787 1.340772 4.989370 4.890898 24 C 3.982048 7.620065 11.114178 5.148183 6.601278 25 C 7.097646 5.180876 6.301174 4.034381 2.089025 26 C 4.706715 8.722458 12.421303 6.529955 7.783297 27 C 4.968623 8.017654 11.037157 4.833493 6.602640 28 C 6.080638 9.989987 13.519682 7.444908 8.787976 29 C 6.287038 9.378367 12.253827 6.004813 7.757448 30 C 6.760107 10.285330 13.444662 7.220424 8.777312 31 C 8.191300 11.677970 14.705178 8.448535 10.015049 32 H 2.775937 2.365717 6.077545 3.304109 4.076247 33 H 3.336553 3.903183 7.419741 2.567136 2.075234 34 H 3.342375 2.315246 6.388812 3.352288 2.059572 35 H 4.387248 4.972890 6.948358 2.531351 5.200820 36 H 4.788427 3.935548 5.469965 3.112588 5.151743 37 H 3.828439 4.638618 7.093516 3.848329 5.928570 38 H 5.213343 4.583517 6.352674 0.972432 2.489902 39 H 6.456339 4.491545 4.493568 2.327632 3.852521 40 H 6.947461 2.570586 2.608059 5.835947 5.082170 41 H 8.350630 5.191191 2.597330 4.752529 5.396487 42 H 5.819413 3.141966 5.825337 4.845639 2.128205 43 H 2.452849 6.813706 11.103331 6.151772 6.680154 44 H 8.044360 6.183173 6.756065 4.635466 3.129851 45 H 4.440692 8.713755 12.665940 7.041179 8.076669 46 H 4.896784 7.383371 10.108407 3.878999 5.884927 47 H 6.781873 10.856876 14.516559 8.491996 9.724680 48 H 7.107964 9.841489 12.364058 6.144676 8.018327 6 7 8 9 10 6 N 0.000000 7 N 5.128845 0.000000 8 N 6.977136 2.255001 0.000000 9 N 7.611971 10.690600 12.759437 0.000000 10 C 3.202011 2.981194 4.423792 10.330323 0.000000 11 C 2.490950 4.471816 5.864096 10.044611 1.558468 12 C 3.546784 2.429836 3.603239 10.345130 1.548969 13 C 4.651272 3.361866 4.202491 11.777096 1.536031 14 C 3.033956 5.406771 6.925921 10.125827 2.553596 15 C 1.297101 4.929686 6.486104 8.868934 2.546656 16 C 5.508878 4.202348 4.384138 12.882531 2.574551 17 C 5.474665 3.648134 4.514102 12.165004 2.548107 18 C 1.379164 6.025145 7.798768 6.864973 4.409827 19 C 6.841749 5.097168 4.855227 14.181223 3.864370 20 C 6.814203 4.637953 4.972054 13.521490 3.842375 21 C 6.045392 2.199916 1.323248 12.291978 3.533642 22 C 2.313953 6.501280 7.981591 7.766928 4.790924 23 C 7.380066 5.253928 5.111380 14.447338 4.328619 24 C 2.457779 6.735097 8.664491 5.389481 5.513652 25 C 6.439033 1.321936 1.355270 11.795222 4.084947 26 C 3.735793 7.970244 9.815376 4.831764 6.816772 27 C 2.840066 6.456810 8.560314 4.832808 5.543006 28 C 4.873361 8.815645 10.740683 3.509202 7.909272 29 C 4.222728 7.469327 9.602679 3.510196 6.836779 30 C 5.068976 8.593341 10.644681 2.595228 7.918967 31 C 6.470238 9.723627 11.790632 1.159906 9.240252 32 H 3.327749 4.961729 5.978072 10.939367 2.141033 33 H 2.958346 2.719632 4.199313 9.358221 2.164170 34 H 3.984505 3.304807 3.917192 10.987801 2.197617 35 H 2.806587 5.333232 7.109614 9.343470 2.828950 36 H 4.067799 5.511688 6.830653 11.088580 2.770940 37 H 3.275191 6.411631 7.883515 10.193887 3.500333 38 H 3.767340 1.994487 4.084699 9.645790 1.934834 39 H 5.244970 3.546379 4.833524 11.460914 2.712249 40 H 7.577525 5.918598 5.380255 15.024232 4.726068 41 H 7.553753 5.223223 5.576161 13.928076 4.711131 42 H 6.370340 3.227707 2.152409 12.887623 3.924271 43 H 3.356421 7.349237 8.728617 7.731824 5.807147 44 H 7.161230 2.101088 2.150113 11.994657 4.924040 45 H 4.091003 8.427756 10.126039 5.633782 7.124805 46 H 2.470218 5.642028 7.812264 5.650904 4.739425 47 H 5.836346 9.796780 11.662232 3.491275 8.897607 48 H 4.855122 7.553368 9.741321 3.492713 7.149334 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526490 2.528504 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898761 3.870193 2.494992 0.000000 16 C 3.168574 3.087746 1.393789 3.843052 4.491958 17 C 3.564838 3.640079 1.394835 3.625730 4.911141 18 C 3.672514 4.406999 5.888897 4.292908 2.217590 19 C 4.448653 4.387794 2.448884 4.865566 5.831350 20 C 4.742559 4.799630 2.438428 4.687747 6.166948 21 C 4.829142 2.528576 3.455749 6.032729 5.411972 22 C 3.915522 4.547908 6.180639 4.770636 2.436396 23 C 5.075023 5.074517 2.792690 5.195455 6.528464 24 C 4.940215 5.517425 7.019232 5.351644 3.585574 25 C 5.612368 3.474716 4.082186 6.531025 6.171341 26 C 6.159812 6.697155 8.324866 6.588090 4.722603 27 C 5.223611 5.702631 7.005874 5.439259 4.124999 28 C 7.353201 7.809834 9.422017 7.673052 5.972287 29 C 6.584917 6.972395 8.274007 6.707010 5.509745 30 C 7.536866 7.930597 9.400879 7.725754 6.302175 31 C 8.917557 9.253926 10.702453 9.039700 7.719365 32 H 1.093468 2.822028 2.633784 2.149957 2.110411 33 H 2.842469 1.091674 3.462270 4.182340 2.623381 34 H 2.745629 1.089026 2.864096 4.224505 3.068255 35 H 2.166967 4.188975 3.543385 1.090504 2.754200 36 H 2.171127 4.245853 2.706117 1.092575 3.447288 37 H 2.163814 4.705966 4.019070 1.092491 2.726415 38 H 3.224088 2.423403 2.714985 3.778765 3.754295 39 H 3.750678 3.881711 2.129998 3.627340 4.936317 40 H 5.162431 5.067573 3.424270 5.647763 6.474487 41 H 5.623037 5.708134 3.422477 5.388898 7.022433 42 H 4.986639 2.864443 3.751601 6.271695 5.565990 43 H 4.950509 5.418669 7.180138 5.814029 3.496089 44 H 6.467805 4.457814 4.880262 7.254486 7.021417 45 H 6.338994 6.915971 8.606237 6.862084 4.846495 46 H 4.579277 5.055015 6.144061 4.723174 3.723818 47 H 8.289091 8.736050 10.413672 8.629525 6.866356 48 H 7.051665 7.371629 8.509473 7.060907 6.142749 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629254 6.795543 0.000000 19 C 1.383825 2.782931 7.990970 0.000000 20 C 2.755983 1.390652 8.134301 2.424456 0.000000 21 C 3.507463 4.150103 6.834416 4.228043 4.783182 22 C 6.653966 7.279255 1.367493 8.009125 8.549087 23 C 2.365001 2.384211 8.634204 1.386008 1.384998 24 C 7.898648 7.768256 1.475717 9.252294 9.141134 25 C 4.679794 4.176624 7.309330 5.291795 4.839109 26 C 9.122451 9.132834 2.510164 10.487821 10.500109 27 C 8.070632 7.526731 2.483631 9.377357 8.905028 28 C 10.311138 10.121094 3.780564 11.669274 11.501310 29 C 9.389052 8.691980 3.763272 10.677604 10.058689 30 C 10.432085 9.925791 4.269780 11.757058 11.303215 31 C 11.779633 11.145060 5.705078 13.089617 12.512057 32 H 2.752628 3.847542 4.310246 3.981508 4.817573 33 H 4.137890 4.472820 3.614656 5.461305 5.724940 34 H 2.924126 4.162133 4.691581 4.203943 5.160126 35 H 4.569058 3.833413 4.108217 5.591173 4.990732 36 H 3.382795 3.002439 5.356048 4.169221 3.852673 37 H 4.562498 4.628536 4.322224 5.530338 5.582865 38 H 3.997703 2.875658 4.910889 5.046256 4.189731 39 H 3.350408 1.082991 6.585628 3.865882 2.145747 40 H 2.151637 3.865306 8.646182 1.082430 3.409724 41 H 3.839015 2.163343 8.900979 3.399592 1.083106 42 H 3.408185 4.635738 7.084831 4.055937 5.149401 43 H 7.571017 8.316349 2.212138 8.915867 9.573277 44 H 5.564325 4.715797 8.036298 6.059560 5.269467 45 H 9.260995 9.534305 2.740453 10.626878 10.874345 46 H 7.292917 6.555379 2.672253 8.557533 7.925372 47 H 11.250946 11.156367 4.655165 12.616712 12.534290 48 H 9.714035 8.762447 4.630499 10.948783 10.096907 21 22 23 24 25 21 C 0.000000 22 C 6.883708 0.000000 23 C 4.793963 8.842626 0.000000 24 C 7.837031 2.538235 9.782058 0.000000 25 C 2.090759 7.714277 5.337597 8.011944 0.000000 26 C 8.962272 3.032461 11.089412 1.400409 9.214544 27 C 7.905009 3.763402 9.719343 1.400180 7.718003 28 C 9.991694 4.412560 12.187510 2.421604 10.032298 29 C 9.051840 4.946527 10.949441 2.421763 8.672005 30 C 10.033098 5.208667 12.125597 2.794254 9.787317 31 C 11.264557 6.620031 13.397190 4.229575 10.867150 32 H 4.832387 4.221645 4.844483 5.693781 5.970300 33 H 3.239835 3.839545 6.111249 4.610209 3.884123 34 H 2.644985 4.512831 5.148841 5.949145 4.135964 35 H 6.342222 4.879205 5.738602 4.915884 6.512675 36 H 6.020559 5.792049 4.340016 6.411925 6.495193 37 H 6.910536 4.657977 5.956817 5.393504 7.551815 38 H 3.706196 5.655080 5.089523 5.584889 3.186865 39 H 4.601287 7.259754 3.369525 7.387720 4.190655 40 H 4.716434 8.514358 2.161245 9.971990 6.020262 41 H 5.589447 9.419032 2.144021 9.810833 5.315565 42 H 1.080335 6.930131 4.875658 8.206781 3.150130 43 H 7.622434 1.079864 9.812694 2.942945 8.518589 44 H 3.134927 8.552295 5.900657 8.603111 1.080376 45 H 9.178657 2.745560 11.343461 2.162023 9.655706 46 H 7.215531 4.024599 8.804462 2.146265 6.909651 47 H 10.891952 5.076186 13.183369 3.404404 10.994795 48 H 9.319110 5.884805 11.090455 3.404817 8.701149 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720127 3.720720 2.453988 2.454447 1.435322 32 H 6.804429 6.147612 8.073919 7.526064 8.390386 33 H 5.750941 4.818917 6.824327 6.056843 6.956284 34 H 7.015420 6.353510 8.221994 7.663134 8.508123 35 H 6.210154 4.757886 7.160891 5.938321 7.045173 36 H 7.669193 6.419456 8.737463 7.657818 8.733856 37 H 6.493484 5.652847 7.607453 6.899486 7.785904 38 H 6.944233 5.172230 7.784724 6.247653 7.483349 39 H 8.780715 6.968309 9.661258 8.040932 9.333721 40 H 11.149549 10.204584 12.379721 11.532065 12.556148 41 H 11.192546 9.447457 12.121064 10.522561 11.817686 42 H 9.263739 8.440961 10.375513 9.645561 10.549751 43 H 2.930431 4.299426 4.259040 5.300309 5.283874 44 H 9.809332 8.158730 10.519749 8.993518 10.147919 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393749 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270327 3.313893 0.000000 34 H 9.872239 2.594753 1.778500 0.000000 35 H 8.294503 3.058487 4.278977 4.728826 0.000000 36 H 10.021360 2.493456 4.742652 4.532192 1.775994 37 H 9.104823 2.475118 4.897109 4.856680 1.774471 38 H 8.649902 4.034889 2.569623 3.478562 3.478441 39 H 10.484067 4.302118 4.508522 4.618761 3.515568 40 H 13.915397 4.512806 6.141368 4.679023 6.467906 41 H 12.963020 5.792895 6.572422 6.160332 5.545509 42 H 11.829549 4.755456 3.633469 2.541231 6.740814 43 H 6.623982 5.157238 4.670346 5.287176 5.937314 44 H 11.132465 6.907442 4.774200 5.187605 7.119962 45 H 4.583850 6.829558 6.007280 7.069148 6.643144 46 H 4.598124 5.586625 4.273324 5.818397 3.954903 47 H 2.675287 8.948468 7.739591 9.080453 8.161426 48 H 2.675751 8.057732 6.507146 8.166231 6.183126 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.977573 4.813988 0.000000 39 H 3.143489 4.684489 2.397734 0.000000 40 H 4.979126 6.186053 6.023276 4.948234 0.000000 41 H 4.515248 6.282314 4.737419 2.494678 4.297680 42 H 6.246834 7.042593 4.523127 5.258004 4.312501 43 H 6.830869 5.624814 6.643527 8.317720 9.353715 44 H 7.182691 8.308116 3.710946 4.565996 6.818793 45 H 7.950148 6.656948 7.497115 9.292744 11.200886 46 H 5.626273 5.096580 4.213309 5.941045 9.437028 47 H 9.706079 8.494127 8.831223 10.722278 13.289948 48 H 7.927304 7.346467 6.302476 8.006028 11.860500 41 42 43 44 45 41 H 0.000000 42 H 6.046200 0.000000 43 H 10.462241 7.600859 0.000000 44 H 5.546725 4.165934 9.359580 0.000000 45 H 11.636263 9.358115 2.296331 10.332156 0.000000 46 H 8.423950 7.820670 4.765334 7.320500 4.294493 47 H 13.174270 11.229208 4.716371 11.492386 2.455400 48 H 10.458022 10.006522 6.316251 8.899419 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833581 0.0627577 0.0596952 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2668751999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2247471214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000012 0.000000 Rot= 1.000000 0.000002 -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2415 766. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 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 0.000000373 -0.000003123 -0.000001791 2 9 0.000000166 -0.000002014 -0.000000273 3 9 -0.000000123 0.000001750 0.000000272 4 8 0.000000280 0.000000974 0.000000758 5 7 0.000000404 -0.000001556 0.000002516 6 7 0.000000371 -0.000000284 -0.000001703 7 7 -0.000000392 0.000000390 0.000004535 8 7 -0.000000120 -0.000000445 0.000004960 9 7 0.000000012 0.000002074 -0.000000608 10 6 -0.000000189 0.000000405 -0.000000111 11 6 -0.000000161 -0.000000507 -0.000001361 12 6 0.000000396 -0.000001092 0.000001557 13 6 -0.000000434 0.000000513 0.000000159 14 6 -0.000000189 0.000000996 -0.000002911 15 6 -0.000000084 -0.000000967 -0.000001876 16 6 0.000000135 -0.000000302 -0.000000466 17 6 -0.000000307 0.000002119 0.000000708 18 6 0.000000240 -0.000001495 -0.000001585 19 6 0.000000442 -0.000000207 0.000000405 20 6 -0.000000067 0.000002618 0.000000445 21 6 0.000000740 -0.000001189 0.000003375 22 6 0.000000321 -0.000003020 -0.000002037 23 6 -0.000000732 0.000001431 0.000000113 24 6 -0.000000220 -0.000000466 -0.000001413 25 6 -0.000000080 0.000000829 0.000005059 26 6 0.000000366 -0.000001647 -0.000001533 27 6 0.000000040 0.000000818 -0.000000895 28 6 0.000000452 -0.000000684 -0.000001631 29 6 -0.000000375 0.000001336 -0.000000340 30 6 0.000000061 0.000000725 -0.000000990 31 6 -0.000001103 0.000000771 0.000000014 32 1 0.000000355 -0.000001123 -0.000002096 33 1 0.000000352 -0.000001502 0.000001667 34 1 0.000000309 -0.000002439 0.000000890 35 1 -0.000000270 0.000001967 -0.000002609 36 1 -0.000000105 0.000001609 -0.000002701 37 1 -0.000000172 0.000000650 -0.000004050 38 1 -0.000000540 0.000001646 0.000001675 39 1 -0.000000462 0.000002969 0.000000686 40 1 0.000000063 -0.000001093 -0.000000218 41 1 -0.000000653 0.000003759 0.000000673 42 1 0.000000478 -0.000002611 0.000003235 43 1 0.000000626 -0.000003837 -0.000002056 44 1 -0.000000156 0.000001483 0.000005997 45 1 0.000000461 -0.000002858 -0.000002382 46 1 -0.000000209 0.000001542 -0.000000333 47 1 0.000000191 -0.000001681 -0.000001854 48 1 -0.000000490 0.000002770 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005997 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000741 RMS 0.000000224 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 108 110 166 167 178 180 DE= 6.55D-11 DEPred=-1.39D-10 R=-4.73D-01 Trust test=-4.73D-01 RLast= 2.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00271 0.00315 0.00381 0.00465 0.00506 Eigenvalues --- 0.00690 0.01105 0.01260 0.01497 0.01616 Eigenvalues --- 0.01857 0.01966 0.02028 0.02101 0.02140 Eigenvalues --- 0.02153 0.02182 0.02199 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02252 0.02259 0.02279 Eigenvalues --- 0.02284 0.02286 0.02319 0.02441 0.02511 Eigenvalues --- 0.02553 0.02777 0.03693 0.04151 0.04604 Eigenvalues --- 0.04999 0.05228 0.05529 0.05619 0.05649 Eigenvalues --- 0.05733 0.05988 0.06602 0.06936 0.07143 Eigenvalues --- 0.07872 0.08794 0.09063 0.09350 0.12573 Eigenvalues --- 0.14607 0.15330 0.15406 0.15893 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16035 0.16167 0.16180 0.16448 0.17232 Eigenvalues --- 0.18165 0.19819 0.22025 0.22126 0.22605 Eigenvalues --- 0.23019 0.23096 0.23306 0.24094 0.24309 Eigenvalues --- 0.24609 0.24890 0.24956 0.25123 0.25288 Eigenvalues --- 0.25940 0.26092 0.26738 0.27578 0.28378 Eigenvalues --- 0.29312 0.29740 0.30898 0.31487 0.32324 Eigenvalues --- 0.33002 0.33795 0.34425 0.34525 0.34541 Eigenvalues --- 0.34660 0.34741 0.34830 0.35310 0.35482 Eigenvalues --- 0.35499 0.35535 0.35627 0.35679 0.35742 Eigenvalues --- 0.35824 0.36069 0.36332 0.36438 0.36656 Eigenvalues --- 0.38177 0.40868 0.42167 0.42696 0.43276 Eigenvalues --- 0.43625 0.44370 0.45989 0.46135 0.46813 Eigenvalues --- 0.46989 0.47659 0.47705 0.47912 0.48496 Eigenvalues --- 0.49426 0.49778 0.50150 0.52283 0.52466 Eigenvalues --- 0.52643 0.54185 0.55764 0.57452 0.61908 Eigenvalues --- 0.65858 0.66140 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.38277499D-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: 0.54314 0.45686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 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2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71237 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79103 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87548 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92494 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96033 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87448 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94852 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 -0.00000 2.21399 A57 1.92104 0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 -0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12245 -0.00000 -0.00001 -0.00000 -0.00001 3.12245 D5 -2.84102 0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75539 -0.00000 0.00000 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0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25301 -0.00000 -0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 -0.00000 -0.00000 -0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81768 -0.00000 -0.00000 -0.00000 -0.00000 -0.81768 D35 1.22810 -0.00000 -0.00000 -0.00000 -0.00000 1.22809 D36 1.17815 0.00000 0.00000 -0.00000 0.00000 1.17815 D37 -2.93423 -0.00000 -0.00000 -0.00000 -0.00000 -2.93423 D38 -0.88845 -0.00000 -0.00000 -0.00000 -0.00000 -0.88845 D39 1.23165 0.00000 -0.00001 0.00000 -0.00000 1.23165 D40 -0.85244 0.00000 -0.00001 0.00000 -0.00000 -0.85244 D41 -2.95948 0.00000 -0.00001 0.00000 -0.00000 -2.95948 D42 -2.99691 -0.00000 -0.00001 0.00000 -0.00001 -2.99692 D43 1.20218 -0.00000 -0.00001 0.00000 -0.00001 1.20218 D44 -0.90486 -0.00000 -0.00001 0.00000 -0.00001 -0.90486 D45 -0.88695 0.00000 -0.00001 0.00000 -0.00000 -0.88695 D46 -2.97104 -0.00000 -0.00001 0.00000 -0.00001 -2.97104 D47 1.20510 0.00000 -0.00001 0.00000 -0.00000 1.20510 D48 -3.06858 0.00000 0.00001 0.00001 0.00002 -3.06857 D49 0.06722 -0.00000 0.00001 0.00001 0.00002 0.06724 D50 1.15200 0.00000 0.00001 0.00001 0.00002 1.15202 D51 -1.99538 0.00000 0.00001 0.00001 0.00002 -1.99536 D52 -0.96665 0.00000 0.00001 0.00001 0.00002 -0.96663 D53 2.16915 0.00000 0.00001 0.00001 0.00002 2.16918 D54 1.11850 -0.00000 -0.00000 0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 -0.00000 0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 -0.00000 0.00000 -0.00000 -3.07179 D57 -1.07166 0.00000 -0.00000 0.00000 0.00000 -1.07166 D58 3.10935 0.00000 -0.00000 0.00000 0.00000 3.10935 D59 1.02124 0.00000 -0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 -0.00000 0.00000 -0.00000 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0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00322 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12322 0.00000 0.00001 0.00000 0.00001 -3.12321 D87 3.13048 -0.00000 -0.00001 -0.00000 -0.00001 3.13047 D88 0.00405 -0.00000 -0.00001 -0.00000 -0.00001 0.00404 D89 -2.92715 0.00000 0.00004 -0.00000 0.00004 -2.92711 D90 0.21610 0.00000 0.00005 -0.00000 0.00004 0.21615 D91 0.22928 0.00000 0.00005 -0.00000 0.00005 0.22933 D92 -2.91065 0.00000 0.00006 -0.00000 0.00006 -2.91060 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00001 -0.00000 0.00001 -3.13045 D102 0.02448 0.00000 0.00001 0.00000 0.00001 0.02449 D103 0.00948 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00001 0.00000 0.00001 -3.11877 D105 3.13256 -0.00000 -0.00001 0.00000 -0.00001 3.13256 D106 -0.00671 -0.00000 -0.00001 0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12328 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13359 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-9.478203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705514 2.595680 2 9 0 -3.549850 -0.990154 1.769164 3 9 0 -6.992509 -0.954791 -1.395880 4 8 0 -0.814904 0.233621 -1.268214 5 7 0 -2.115235 2.018411 0.699901 6 7 0 1.554687 -1.054349 0.250358 7 7 0 -1.846405 2.725121 -0.422552 8 7 0 -3.654843 3.571683 0.625264 9 7 0 8.629513 0.996555 -1.668674 10 6 0 -1.513367 -0.223567 -0.136427 11 6 0 -0.879275 -1.582863 0.286736 12 6 0 -1.363357 0.816534 1.001550 13 6 0 -2.998602 -0.432827 -0.467604 14 6 0 -0.818243 -2.562393 -0.889791 15 6 0 0.488383 -1.411222 0.896970 16 6 0 -3.943177 -0.800845 0.488946 17 6 0 -3.470813 -0.251705 -1.767518 18 6 0 2.657456 -0.985956 1.075776 19 6 0 -5.286565 -0.982340 0.210845 20 6 0 -4.810230 -0.423485 -2.099734 21 6 0 -3.199294 2.529224 1.301090 22 6 0 2.415494 -1.303172 2.383777 23 6 0 -5.696060 -0.785867 -1.098633 24 6 0 3.952201 -0.574302 0.499656 25 6 0 -2.796647 3.644117 -0.421164 26 6 0 5.150548 -0.725496 1.208353 27 6 0 3.987710 -0.017276 -0.784465 28 6 0 6.355422 -0.321156 0.656545 29 6 0 5.187318 0.388555 -1.347593 30 6 0 6.376849 0.239153 -0.626055 31 6 0 7.622662 0.657794 -1.202975 32 1 0 -1.531805 -1.999879 1.058729 33 1 0 -0.308655 1.079710 1.102027 34 1 0 -1.729311 0.428594 1.951053 35 1 0 -0.158110 -2.178111 -1.668090 36 1 0 -1.813804 -2.713982 -1.313582 37 1 0 -0.436512 -3.528263 -0.550802 38 1 0 -1.009732 1.181091 -1.368039 39 1 0 -2.757267 0.025068 -2.533755 40 1 0 -5.983802 -1.264712 0.989164 41 1 0 -5.164390 -0.280468 -3.113260 42 1 0 -3.607943 2.119671 2.213448 43 1 0 3.100201 -1.310071 3.218783 44 1 0 -2.865184 4.390449 -1.199304 45 1 0 5.151554 -1.173578 2.195759 46 1 0 3.060982 0.095191 -1.334454 47 1 0 7.278863 -0.442938 1.211016 48 1 0 5.206642 0.821557 -2.341248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447283 0.000000 3 F 8.752891 4.676608 0.000000 4 O 4.601457 4.266523 6.292171 0.000000 5 N 5.072903 3.500415 6.084408 2.958008 0.000000 6 N 2.560173 5.326086 8.704859 3.095139 4.807522 7 N 5.961446 4.637738 6.400898 2.826077 1.353370 8 N 7.157587 4.704242 5.976119 4.774219 2.188291 9 N 9.348761 12.810255 15.745784 9.483641 11.050065 10 C 3.851408 2.892438 5.669383 1.406347 2.467419 11 C 2.834922 3.111409 6.371600 2.391992 3.829814 12 C 3.662634 2.938385 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419435 2.855166 14 C 3.921323 4.123548 6.400161 2.821508 5.019270 15 C 1.745436 4.152752 7.837680 3.015309 4.310458 16 C 5.233171 1.352592 3.588132 3.734143 3.366612 17 C 6.249746 3.613817 3.610372 2.745669 3.616514 18 C 2.534640 6.245915 9.961520 4.363364 5.652087 19 C 6.540910 2.333366 2.343623 4.864353 4.393292 20 C 7.397916 4.108290 2.353728 4.133502 4.589532 21 C 5.940786 3.567633 5.813818 4.190040 1.340725 22 C 1.715843 6.005086 10.144835 5.112166 5.864798 23 C 7.495824 3.587787 1.340772 4.989369 4.890911 24 C 3.982047 7.620063 11.114158 5.148145 6.601215 25 C 7.097660 5.180861 6.301213 4.034388 2.089026 26 C 4.706720 8.722470 12.421290 6.529924 7.783261 27 C 4.968617 8.017625 11.037117 4.833431 6.602522 28 C 6.080641 9.989989 13.519659 7.444867 8.787917 29 C 6.287033 9.378332 12.253778 6.004746 7.757315 30 C 6.760105 10.285311 13.444622 7.220367 8.777209 31 C 8.191297 11.677944 14.705130 8.448473 10.014932 32 H 2.775940 2.365749 6.077549 3.304109 4.076249 33 H 3.336561 3.903172 7.419746 2.567138 2.075234 34 H 3.342399 2.315230 6.388815 3.352288 2.059572 35 H 4.387238 4.972913 6.948353 2.531349 5.200819 36 H 4.788421 3.935577 5.469964 3.112591 5.151749 37 H 3.828421 4.638654 7.093518 3.848328 5.928571 38 H 5.213354 4.583508 6.352667 0.972432 2.489903 39 H 6.456334 4.491545 4.493568 2.327630 3.852551 40 H 6.947490 2.570585 2.608060 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752527 5.396516 42 H 5.819437 3.141938 5.825363 4.845640 2.128205 43 H 2.452851 6.813730 11.103339 6.151762 6.680145 44 H 8.044372 6.183160 6.756112 4.635474 3.129852 45 H 4.440700 8.713785 12.665938 7.041160 8.076670 46 H 4.896774 7.383327 10.108358 3.878923 5.884777 47 H 6.781879 10.856887 14.516541 8.491959 9.724637 48 H 7.107956 9.841440 12.363996 6.144598 8.018162 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611968 10.690445 12.759264 0.000000 10 C 3.201993 2.981198 4.423801 10.330270 0.000000 11 C 2.490948 4.471818 5.864104 10.044604 1.558469 12 C 3.546755 2.429837 3.603241 10.345044 1.548969 13 C 4.651258 3.361878 4.202512 11.777044 1.536031 14 C 3.033963 5.406776 6.925934 10.125851 2.553597 15 C 1.297101 4.929676 6.486099 8.868930 2.546652 16 C 5.508874 4.202347 4.384144 12.882488 2.574552 17 C 5.474642 3.648168 4.514152 12.164941 2.548106 18 C 1.379164 6.025102 7.798727 6.864971 4.409812 19 C 6.841745 5.097172 4.855243 14.181179 3.864370 20 C 6.814183 4.637986 4.972112 13.521428 3.842375 21 C 6.045360 2.199915 1.323248 12.291837 3.533648 22 C 2.313953 6.501263 7.981577 7.766926 4.790921 23 C 7.380054 5.253948 5.111422 14.447284 4.328619 24 C 2.457778 6.735020 8.664415 5.389479 5.513624 25 C 6.438993 1.321936 1.355270 11.795041 4.084955 26 C 3.735789 7.970193 9.815327 4.831764 6.816754 27 C 2.840067 6.456672 8.560173 4.832806 5.542955 28 C 4.873357 8.815567 10.740603 3.509202 7.909245 29 C 4.222728 7.469170 9.602514 3.510194 6.836724 30 C 5.068973 8.593216 10.644547 2.595228 7.918923 31 C 6.470234 9.723484 11.790476 1.159907 9.240203 32 H 3.327751 4.961733 5.978084 10.939366 2.141033 33 H 2.958309 2.719632 4.199310 9.358127 2.164170 34 H 3.984486 3.304807 3.917192 10.987731 2.197617 35 H 2.806592 5.333234 7.109623 9.343491 2.828949 36 H 4.067803 5.511701 6.830676 11.088599 2.770943 37 H 3.275207 6.411634 7.883528 10.193940 3.500334 38 H 3.767313 1.994491 4.084702 9.645697 1.934833 39 H 5.244938 3.546425 4.833582 11.460842 2.712247 40 H 7.577526 5.918595 5.380260 15.024194 4.726069 41 H 7.553729 5.223265 5.576232 13.928007 4.711130 42 H 6.370313 3.227705 2.152409 12.887498 3.924274 43 H 3.356420 7.349218 8.728601 7.731820 5.807145 44 H 7.161188 2.101088 2.150113 11.994452 4.924049 45 H 4.090996 8.427742 10.126034 5.633784 7.124800 46 H 2.470222 5.641857 7.812093 5.650902 4.739361 47 H 5.836341 9.796717 11.662170 3.491276 8.897586 48 H 4.855123 7.553173 9.741113 3.492710 7.149268 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168585 3.087742 1.393788 3.843068 4.491967 17 C 3.564829 3.640088 1.394835 3.625714 4.911131 18 C 3.672513 4.406974 5.888885 4.292912 2.217589 19 C 4.448661 4.387793 2.448884 4.865579 5.831357 20 C 4.742552 4.799640 2.438428 4.687733 6.166940 21 C 4.829147 2.528576 3.455763 6.032738 5.411967 22 C 3.915522 4.547903 6.180640 4.770633 2.436396 23 C 5.075024 5.074523 2.792690 5.195455 6.528464 24 C 4.940212 5.517380 7.019208 5.351655 3.585573 25 C 5.612375 3.474717 4.082207 6.531038 6.171333 26 C 6.159808 6.697133 8.324851 6.588085 4.722602 27 C 5.223608 5.702543 7.005829 5.439292 4.124997 28 C 7.353197 7.809795 9.421992 7.673054 5.972285 29 C 6.584913 6.972301 8.273955 6.707044 5.509742 30 C 7.536860 7.930526 9.400837 7.725773 6.302172 31 C 8.917551 9.253846 10.702405 9.039722 7.719361 32 H 1.093468 2.822026 2.633788 2.149958 2.110413 33 H 2.842464 1.091674 3.462272 4.182335 2.623368 34 H 2.745628 1.089025 2.864096 4.224504 3.068254 35 H 2.166967 4.188973 3.543385 1.090504 2.754198 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224087 2.423407 2.714980 3.778764 3.754291 39 H 3.750662 3.881724 2.129997 3.627311 4.936299 40 H 5.162443 5.067569 3.424270 5.647782 6.474500 41 H 5.623025 5.708146 3.422477 5.388876 7.022421 42 H 4.986643 2.864443 3.751611 6.271702 5.565987 43 H 4.950510 5.418664 7.180140 5.814026 3.496090 44 H 6.467813 4.457815 4.880285 7.254500 7.021408 45 H 6.338989 6.915977 8.606233 6.862062 4.846492 46 H 4.579274 5.054901 6.144004 4.723226 3.723815 47 H 8.289086 8.736024 10.413652 8.629520 6.866354 48 H 7.051661 7.371513 8.509409 7.060955 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795522 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134284 2.424456 0.000000 21 C 3.507463 4.150138 6.834382 4.228051 4.783221 22 C 6.653977 7.279247 1.367493 8.009137 8.549082 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898635 7.768223 1.475717 9.252281 9.141103 25 C 4.679799 4.176673 7.309285 5.291808 4.839163 26 C 9.122448 9.132806 2.510164 10.487818 10.500083 27 C 8.070596 7.526680 2.483629 9.377321 8.904981 28 C 10.311126 10.121056 3.780564 11.669261 11.501274 29 C 9.389009 8.691921 3.763270 10.677561 10.058632 30 C 10.432054 9.925740 4.269778 11.757026 11.303165 31 C 11.779595 11.145003 5.705076 13.089578 12.512000 32 H 2.752644 3.847536 4.310248 3.981522 4.817569 33 H 4.137887 4.472829 3.614620 5.461304 5.724949 34 H 2.924120 4.162139 4.691566 4.203940 5.160132 35 H 4.569069 3.833396 4.108217 5.591181 4.990716 36 H 3.382814 3.002423 5.356050 4.169236 3.852659 37 H 4.562519 4.628521 4.322236 5.530356 5.582852 38 H 3.997694 2.875658 4.910865 5.046247 4.189728 39 H 3.350408 1.082991 6.585599 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900956 3.399592 1.083106 42 H 3.408182 4.635765 7.084804 4.055942 5.149434 43 H 7.571030 8.316343 2.212137 8.915881 9.573274 44 H 5.564332 4.715851 8.036248 6.059577 5.269529 45 H 9.261008 9.534286 2.740454 10.626889 10.874329 46 H 7.292867 6.555320 2.672251 8.557485 7.925317 47 H 11.250941 11.156333 4.655165 12.616706 12.534257 48 H 9.713978 8.762378 4.630497 10.948726 10.096840 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793990 8.842629 0.000000 24 C 7.836967 2.538235 9.782037 0.000000 25 C 2.090758 7.714258 5.337633 8.011861 0.000000 26 C 8.962236 3.032467 11.089398 1.400410 9.214486 27 C 7.904886 3.763396 9.719302 1.400180 7.717854 28 C 9.991631 4.412564 12.187486 2.421603 10.032208 29 C 9.051699 4.946522 10.949392 2.421763 8.671831 30 C 10.032987 5.208665 12.125557 2.794253 9.787174 31 C 11.264428 6.620029 13.397142 4.229573 10.866985 32 H 4.832394 4.221649 4.844487 5.693783 5.970310 33 H 3.239832 3.839530 6.111254 4.610152 3.884122 34 H 2.644985 4.512835 5.148844 5.949113 4.135965 35 H 6.342226 4.879199 5.738599 4.915891 6.512683 36 H 6.020574 5.792047 4.340017 6.411933 6.495215 37 H 6.910544 4.657974 5.956819 5.393529 7.551826 38 H 3.706197 5.655074 5.089516 5.584843 3.186869 39 H 4.601328 7.259738 3.369525 7.387678 4.190716 40 H 4.716432 8.514376 2.161245 9.971983 6.020264 41 H 5.589496 9.419022 2.144021 9.810797 5.315633 42 H 1.080335 6.930127 4.875681 8.206727 3.150129 43 H 7.622426 1.079864 9.812700 2.942943 8.518568 44 H 3.134926 8.552272 5.900699 8.603021 1.080376 45 H 9.178662 2.745573 11.343459 2.162023 9.655691 46 H 7.215377 4.024589 8.804412 2.146265 6.909471 47 H 10.891907 5.076193 13.183350 3.404404 10.994723 48 H 9.318933 5.884798 11.090393 3.404817 8.700931 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385956 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804431 6.147611 8.073921 7.526063 8.390385 33 H 5.750911 4.818815 6.824280 6.056736 6.956203 34 H 7.015412 6.353439 8.221970 7.663056 8.508067 35 H 6.210143 4.757923 7.160887 5.938358 7.045189 36 H 7.669187 6.419482 8.737463 7.657846 8.733870 37 H 6.493487 5.652908 7.607469 6.899551 7.785947 38 H 6.944201 5.172143 7.784676 6.247556 7.483272 39 H 8.780676 6.968251 9.661210 8.040867 9.333661 40 H 11.149554 10.204553 12.379716 11.532027 12.556123 41 H 11.192513 9.447407 12.121021 10.522501 11.817630 42 H 9.263713 8.440851 10.375463 9.645434 10.549654 43 H 2.930440 4.299416 4.259046 5.300300 5.283871 44 H 9.809265 8.158571 10.519647 8.993327 10.147760 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270238 3.313886 0.000000 34 H 9.872175 2.594751 1.778500 0.000000 35 H 8.294523 3.058488 4.278973 4.728824 0.000000 36 H 10.021377 2.493457 4.742651 4.532192 1.775994 37 H 9.104872 2.475119 4.897102 4.856678 1.774472 38 H 8.649816 4.034890 2.569633 3.478565 3.478438 39 H 10.484000 4.302105 4.508534 4.618768 3.515536 40 H 13.915365 4.512825 6.141364 4.679018 6.467920 41 H 12.962956 5.792887 6.572435 6.160341 5.545485 42 H 11.829435 4.755462 3.633467 2.541230 6.740818 43 H 6.623978 5.157242 4.670332 5.287182 5.937307 44 H 11.132280 6.907453 4.774198 5.187606 7.119971 45 H 4.583851 6.829560 6.007281 7.069168 6.643113 46 H 4.598123 5.586621 4.273192 5.818301 3.954967 47 H 2.675286 8.948471 7.739558 9.080442 8.161412 48 H 2.675750 8.057730 6.507018 8.166132 6.183180 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813987 0.000000 39 H 3.143460 4.684460 2.397741 0.000000 40 H 4.979147 6.186080 6.023266 4.948233 0.000000 41 H 4.515226 6.282292 4.737419 2.494678 4.297680 42 H 6.246846 7.042600 4.523127 5.258036 4.312497 43 H 6.830867 5.624811 6.643521 8.317705 9.353736 44 H 7.182716 8.308129 3.710950 4.566066 6.818799 45 H 7.950127 6.656923 7.497103 9.292712 11.200908 46 H 5.626315 5.096665 4.213196 5.940981 9.436983 47 H 9.706072 8.494130 8.831184 10.722232 13.289952 48 H 7.927345 7.346551 6.302357 8.005954 11.860447 41 42 43 44 45 41 H 0.000000 42 H 6.046240 0.000000 43 H 10.462233 7.600857 0.000000 44 H 5.546805 4.165933 9.359554 0.000000 45 H 11.636237 9.358130 2.296357 10.332131 0.000000 46 H 8.423895 7.820530 4.765319 7.320311 4.294493 47 H 13.174229 11.229176 4.716383 11.492300 2.455402 48 H 10.457952 10.006361 6.316239 8.899180 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833548 0.0627584 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686446856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265166121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000007 -0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000408 -0.000003134 -0.000002017 2 9 0.000000260 -0.000002054 -0.000000351 3 9 -0.000000279 0.000001769 0.000000273 4 8 -0.000000076 0.000001315 0.000000596 5 7 0.000000178 -0.000001041 0.000002797 6 7 0.000000093 -0.000000382 -0.000001490 7 7 -0.000000074 0.000000482 0.000004004 8 7 0.000000089 -0.000000657 0.000005023 9 7 -0.000000241 0.000001851 -0.000000411 10 6 -0.000000098 0.000000257 0.000000096 11 6 0.000000004 -0.000000385 -0.000001545 12 6 0.000000291 -0.000001152 0.000001377 13 6 -0.000000231 0.000000548 0.000000180 14 6 -0.000000208 0.000001040 -0.000002844 15 6 0.000000095 -0.000001052 -0.000001746 16 6 0.000000183 -0.000000447 -0.000000229 17 6 -0.000000331 0.000002147 0.000000546 18 6 0.000000258 -0.000001355 -0.000001580 19 6 0.000000091 -0.000000203 0.000000047 20 6 -0.000000290 0.000002585 0.000000481 21 6 0.000000473 -0.000001439 0.000003631 22 6 0.000000420 -0.000002978 -0.000001949 23 6 -0.000000312 0.000001392 0.000000275 24 6 -0.000000009 -0.000000640 -0.000001367 25 6 -0.000000016 0.000000592 0.000005035 26 6 0.000000261 -0.000001579 -0.000001709 27 6 -0.000000107 0.000000817 -0.000000718 28 6 0.000000186 -0.000000865 -0.000001481 29 6 -0.000000298 0.000001407 -0.000000405 30 6 -0.000000091 0.000000636 -0.000000901 31 6 -0.000000379 0.000001177 -0.000000438 32 1 0.000000231 -0.000001235 -0.000002010 33 1 0.000000270 -0.000001391 0.000001533 34 1 0.000000352 -0.000002365 0.000000924 35 1 -0.000000337 0.000001961 -0.000002498 36 1 -0.000000244 0.000001585 -0.000002767 37 1 -0.000000167 0.000000635 -0.000004037 38 1 -0.000000306 0.000001658 0.000001707 39 1 -0.000000478 0.000003047 0.000000680 40 1 0.000000154 -0.000001117 -0.000000241 41 1 -0.000000623 0.000003797 0.000000741 42 1 0.000000442 -0.000002601 0.000003306 43 1 0.000000619 -0.000003905 -0.000002055 44 1 -0.000000152 0.000001468 0.000005929 45 1 0.000000423 -0.000002753 -0.000002296 46 1 -0.000000226 0.000001497 -0.000000366 47 1 0.000000230 -0.000001611 -0.000001819 48 1 -0.000000437 0.000002677 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000082 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 110 167 181 DE= -7.64D-11 DEPred=-9.48D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00293 0.00309 0.00342 0.00432 0.00494 Eigenvalues --- 0.00691 0.01101 0.01271 0.01492 0.01620 Eigenvalues --- 0.01858 0.01965 0.02022 0.02101 0.02135 Eigenvalues --- 0.02151 0.02178 0.02197 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02250 0.02258 0.02273 Eigenvalues --- 0.02281 0.02286 0.02319 0.02431 0.02508 Eigenvalues --- 0.02555 0.02771 0.03666 0.04142 0.04515 Eigenvalues --- 0.05002 0.05272 0.05504 0.05618 0.05646 Eigenvalues --- 0.05726 0.05985 0.06596 0.06955 0.07124 Eigenvalues --- 0.07866 0.08712 0.09034 0.09348 0.12613 Eigenvalues --- 0.14612 0.15341 0.15402 0.15897 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16037 0.16165 0.16178 0.16444 0.17221 Eigenvalues --- 0.18135 0.19810 0.22024 0.22126 0.22550 Eigenvalues --- 0.22998 0.23091 0.23299 0.24092 0.24291 Eigenvalues --- 0.24602 0.24890 0.24960 0.25169 0.25278 Eigenvalues --- 0.25940 0.26047 0.26747 0.27575 0.28318 Eigenvalues --- 0.29268 0.29733 0.30832 0.31421 0.32324 Eigenvalues --- 0.33034 0.33784 0.34349 0.34525 0.34541 Eigenvalues --- 0.34663 0.34750 0.34836 0.35293 0.35482 Eigenvalues --- 0.35498 0.35534 0.35618 0.35679 0.35740 Eigenvalues --- 0.35814 0.36064 0.36322 0.36402 0.36592 Eigenvalues --- 0.37046 0.40877 0.42145 0.42702 0.43219 Eigenvalues --- 0.43633 0.44356 0.45484 0.46095 0.46799 Eigenvalues --- 0.46926 0.47652 0.47671 0.47913 0.48483 Eigenvalues --- 0.49280 0.49453 0.49800 0.51197 0.52392 Eigenvalues --- 0.52637 0.53799 0.55432 0.56670 0.61512 Eigenvalues --- 0.65589 0.65998 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.86778626D-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= 2.93412947D-03 Quartic linear search produced a step of 0.01581. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 -0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 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 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.051585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705500 2.595686 2 9 0 -3.549856 -0.990164 1.769159 3 9 0 -6.992503 -0.954797 -1.395899 4 8 0 -0.814900 0.233628 -1.268204 5 7 0 -2.115242 2.018410 0.699910 6 7 0 1.554688 -1.054348 0.250360 7 7 0 -1.846408 2.725124 -0.422540 8 7 0 -3.654851 3.571681 0.625270 9 7 0 8.629514 0.996535 -1.668690 10 6 0 -1.513367 -0.223564 -0.136421 11 6 0 -0.879274 -1.582860 0.286740 12 6 0 -1.363364 0.816534 1.001560 13 6 0 -2.998601 -0.432826 -0.467604 14 6 0 -0.818240 -2.562388 -0.889788 15 6 0 0.488384 -1.411217 0.896974 16 6 0 -3.943178 -0.800851 0.488940 17 6 0 -3.470807 -0.251699 -1.767519 18 6 0 2.657457 -0.985951 1.075778 19 6 0 -5.286565 -0.982349 0.210833 20 6 0 -4.810222 -0.423481 -2.099741 21 6 0 -3.199304 2.529221 1.301096 22 6 0 2.415495 -1.303160 2.383780 23 6 0 -5.696056 -0.785871 -1.098645 24 6 0 3.952203 -0.574301 0.499654 25 6 0 -2.796651 3.644119 -0.421153 26 6 0 5.150549 -0.725488 1.208353 27 6 0 3.987711 -0.017286 -0.784471 28 6 0 6.355423 -0.321153 0.656542 29 6 0 5.187319 0.388539 -1.347604 30 6 0 6.376850 0.239144 -0.626064 31 6 0 7.622664 0.657779 -1.202987 32 1 0 -1.531803 -1.999878 1.058733 33 1 0 -0.308663 1.079710 1.102043 34 1 0 -1.729323 0.428590 1.951060 35 1 0 -0.158108 -2.178104 -1.668087 36 1 0 -1.813801 -2.713979 -1.313579 37 1 0 -0.436507 -3.528258 -0.550801 38 1 0 -1.009730 1.181098 -1.368027 39 1 0 -2.757260 0.025080 -2.533752 40 1 0 -5.983804 -1.264726 0.989148 41 1 0 -5.164379 -0.280460 -3.113268 42 1 0 -3.607957 2.119666 2.213451 43 1 0 3.100202 -1.310053 3.218786 44 1 0 -2.865185 4.390453 -1.199293 45 1 0 5.151555 -1.173560 2.195763 46 1 0 3.060983 0.095174 -1.334462 47 1 0 7.278864 -0.442929 1.211014 48 1 0 5.206643 0.821532 -2.341262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447288 0.000000 3 F 8.752895 4.676608 0.000000 4 O 4.601449 4.266524 6.292172 0.000000 5 N 5.072896 3.500419 6.084410 2.958008 0.000000 6 N 2.560173 5.326091 8.704858 3.095136 4.807529 7 N 5.961435 4.637741 6.400901 2.826076 1.353370 8 N 7.157581 4.704247 5.976123 4.774219 2.188291 9 N 9.348761 12.810263 15.745778 9.483638 11.050081 10 C 3.851404 2.892438 5.669383 1.406347 2.467418 11 C 2.834923 3.111408 6.371601 2.391991 3.829814 12 C 3.662627 2.938387 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855166 14 C 3.921326 4.123544 6.400157 2.821509 5.019269 15 C 1.745436 4.152755 7.837681 3.015304 4.310458 16 C 5.233174 1.352592 3.588132 3.734143 3.366614 17 C 6.249746 3.613817 3.610372 2.745669 3.616512 18 C 2.534640 6.245921 9.961520 4.363357 5.652090 19 C 6.540915 2.333366 2.343623 4.864353 4.393295 20 C 7.397917 4.108289 2.353728 4.133503 4.589531 21 C 5.940781 3.567638 5.813821 4.190040 1.340725 22 C 1.715843 6.005092 10.144838 5.112157 5.864795 23 C 7.495828 3.587787 1.340772 4.989370 4.890912 24 C 3.982047 7.620070 11.114156 5.148139 6.601223 25 C 7.097651 5.180865 6.301216 4.034387 2.089026 26 C 4.706720 8.722477 12.421289 6.529918 7.783265 27 C 4.968617 8.017633 11.037113 4.833428 6.602536 28 C 6.080642 9.989997 13.519657 7.444861 8.787924 29 C 6.287033 9.378340 12.253773 6.004743 7.757332 30 C 6.760105 10.285319 13.444617 7.220363 8.777222 31 C 8.191298 11.677952 14.705125 8.448470 10.014946 32 H 2.775941 2.365748 6.077553 3.304108 4.076248 33 H 3.336548 3.903173 7.419747 2.567139 2.075235 34 H 3.342397 2.315231 6.388814 3.352288 2.059572 35 H 4.387241 4.972908 6.948346 2.531350 5.200819 36 H 4.788424 3.935569 5.469959 3.112595 5.151749 37 H 3.828428 4.638650 7.093516 3.848328 5.928571 38 H 5.213345 4.583509 6.352668 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327631 3.852548 40 H 6.947496 2.570585 2.608060 5.835946 5.082167 41 H 8.350633 5.191191 2.597330 4.752528 5.396515 42 H 5.819435 3.141944 5.825364 4.845640 2.128205 43 H 2.452851 6.813738 11.103342 6.151752 6.680140 44 H 8.044362 6.183164 6.756115 4.635473 3.129852 45 H 4.440701 8.713792 12.665940 7.041153 8.076670 46 H 4.896773 7.383334 10.108352 3.878921 5.884795 47 H 6.781880 10.856895 14.516539 8.491953 9.724642 48 H 7.107956 9.841447 12.363988 6.144597 8.018183 6 7 8 9 10 6 N 0.000000 7 N 5.128807 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611967 10.690457 12.759281 0.000000 10 C 3.201994 2.981198 4.423801 10.330273 0.000000 11 C 2.490948 4.471817 5.864105 10.044603 1.558469 12 C 3.546763 2.429836 3.603241 10.345059 1.548969 13 C 4.651258 3.361878 4.202513 11.777043 1.536031 14 C 3.033959 5.406776 6.925934 10.125843 2.553597 15 C 1.297101 4.929674 6.486100 8.868929 2.546651 16 C 5.508876 4.202349 4.384148 12.882491 2.574552 17 C 5.474640 3.648166 4.514150 12.164935 2.548106 18 C 1.379164 6.025100 7.798731 6.864971 4.409812 19 C 6.841746 5.097175 4.855249 14.181179 3.864370 20 C 6.814180 4.637986 4.972111 13.521419 3.842375 21 C 6.045367 2.199915 1.323248 12.291855 3.533648 22 C 2.313953 6.501255 7.981574 7.766927 4.790918 23 C 7.380053 5.253950 5.111425 14.447280 4.328620 24 C 2.457777 6.735023 8.664422 5.389479 5.513625 25 C 6.438996 1.321936 1.355270 11.795054 4.084955 26 C 3.735789 7.970191 9.815331 4.831763 6.816754 27 C 2.840065 6.456683 8.560188 4.832806 5.542958 28 C 4.873357 8.815568 10.740611 3.509202 7.909246 29 C 4.222726 7.469183 9.602531 3.510194 6.836727 30 C 5.068973 8.593223 10.644560 2.595228 7.918925 31 C 6.470234 9.723494 11.790491 1.159907 9.240205 32 H 3.327750 4.961732 5.978085 10.939365 2.141034 33 H 2.958318 2.719632 4.199310 9.358146 2.164170 34 H 3.984497 3.304807 3.917192 10.987750 2.197617 35 H 2.806588 5.333234 7.109622 9.343482 2.828949 36 H 4.067800 5.511702 6.830676 11.088591 2.770944 37 H 3.275201 6.411634 7.883528 10.193928 3.500334 38 H 3.767312 1.994490 4.084701 9.645698 1.934833 39 H 5.244935 3.546421 4.833577 11.460833 2.712248 40 H 7.577528 5.918599 5.380267 15.024197 4.726069 41 H 7.553725 5.223264 5.576229 13.927995 4.711130 42 H 6.370322 3.227705 2.152409 12.887519 3.924275 43 H 3.356420 7.349208 8.728597 7.731822 5.807142 44 H 7.161189 2.101088 2.150113 11.994462 4.924049 45 H 4.090997 8.427736 10.126033 5.633783 7.124799 46 H 2.470220 5.641873 7.812111 5.650903 4.739365 47 H 5.836341 9.796716 11.662175 3.491275 8.897586 48 H 4.855121 7.553191 9.741135 3.492711 7.149272 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168585 3.087743 1.393788 3.843064 4.491969 17 C 3.564830 3.640087 1.394835 3.625714 4.911130 18 C 3.672513 4.406979 5.888885 4.292910 2.217589 19 C 4.448661 4.387794 2.448884 4.865574 5.831359 20 C 4.742553 4.799639 2.438428 4.687732 6.166940 21 C 4.829148 2.528576 3.455764 6.032737 5.411970 22 C 3.915522 4.547901 6.180639 4.770634 2.436396 23 C 5.075024 5.074523 2.792690 5.195452 6.528465 24 C 4.940212 5.517389 7.019207 5.351651 3.585573 25 C 5.612375 3.474717 4.082207 6.531037 6.171331 26 C 6.159808 6.697138 8.324850 6.588084 4.722602 27 C 5.223606 5.702558 7.005828 5.439283 4.124996 28 C 7.353196 7.809804 9.421992 7.673051 5.972285 29 C 6.584911 6.972316 8.273955 6.707034 5.509741 30 C 7.536859 7.930539 9.400837 7.725766 6.302172 31 C 8.917550 9.253860 10.702405 9.039714 7.719361 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182336 2.623367 34 H 2.745628 1.089025 2.864095 4.224504 3.068259 35 H 2.166967 4.188975 3.543381 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754287 39 H 3.750663 3.881723 2.129998 3.627314 4.936297 40 H 5.162442 5.067570 3.424270 5.647776 6.474502 41 H 5.623027 5.708145 3.422477 5.388876 7.022420 42 H 4.986644 2.864443 3.751611 6.271701 5.565991 43 H 4.950510 5.418661 7.180139 5.814027 3.496090 44 H 6.467812 4.457815 4.880285 7.254500 7.021405 45 H 6.338990 6.915979 8.606233 6.862064 4.846493 46 H 4.579271 5.054919 6.144004 4.723214 3.723814 47 H 8.289086 8.736030 10.413652 8.629518 6.866355 48 H 7.051658 7.371531 8.509409 7.060943 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795520 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134281 2.424456 0.000000 21 C 3.507467 4.150136 6.834388 4.228055 4.783220 22 C 6.653981 7.279245 1.367493 8.009141 8.549081 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898638 7.768219 1.475717 9.252283 9.141099 25 C 4.679802 4.176671 7.309285 5.291812 4.839162 26 C 9.122452 9.132802 2.510164 10.487820 10.500080 27 C 8.070598 7.526674 2.483629 9.377322 8.904974 28 C 10.311129 10.121052 3.780564 11.669263 11.501269 29 C 9.389011 8.691915 3.763270 10.677561 10.058624 30 C 10.432057 9.925734 4.269778 11.757027 11.303158 31 C 11.779598 11.144996 5.705076 13.089579 12.511992 32 H 2.752646 3.847540 4.310248 3.981524 4.817574 33 H 4.137887 4.472829 3.614625 5.461305 5.724949 34 H 2.924120 4.162138 4.691576 4.203939 5.160131 35 H 4.569064 3.833392 4.108215 5.591175 4.990711 36 H 3.382807 3.002425 5.356048 4.169228 3.852658 37 H 4.562516 4.628522 4.322233 5.530352 5.582852 38 H 3.997695 2.875657 4.910860 5.046248 4.189728 39 H 3.350407 1.082991 6.585594 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900952 3.399592 1.083106 42 H 3.408186 4.635764 7.084813 4.055946 5.149433 43 H 7.571034 8.316340 2.212137 8.915886 9.573273 44 H 5.564336 4.715849 8.036246 6.059582 5.269529 45 H 9.261011 9.534284 2.740454 10.626893 10.874327 46 H 7.292869 6.555314 2.672250 8.557485 7.925310 47 H 11.250944 11.156328 4.655165 12.616709 12.534253 48 H 9.713980 8.762371 4.630497 10.948725 10.096830 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793992 8.842631 0.000000 24 C 7.836977 2.538235 9.782035 0.000000 25 C 2.090758 7.714251 5.337635 8.011864 0.000000 26 C 8.962243 3.032467 11.089398 1.400410 9.214486 27 C 7.904902 3.763396 9.719299 1.400180 7.717866 28 C 9.991641 4.412564 12.187485 2.421604 10.032211 29 C 9.051717 4.946522 10.949387 2.421763 8.671844 30 C 10.033002 5.208666 12.125553 2.794253 9.787183 31 C 11.264445 6.620029 13.397138 4.229574 10.866996 32 H 4.832395 4.221650 4.844491 5.693782 5.970310 33 H 3.239832 3.839525 6.111254 4.610162 3.884122 34 H 2.644985 4.512839 5.148843 5.949126 4.135965 35 H 6.342226 4.879200 5.738592 4.915887 6.512682 36 H 6.020573 5.792048 4.340012 6.411929 6.495216 37 H 6.910544 4.657976 5.956818 5.393523 7.551825 38 H 3.706196 5.655065 5.089517 5.584840 3.186868 39 H 4.601324 7.259734 3.369525 7.387672 4.190712 40 H 4.716438 8.514382 2.161245 9.971987 6.020271 41 H 5.589493 9.419020 2.144021 9.810791 5.315631 42 H 1.080335 6.930131 4.875682 8.206739 3.150129 43 H 7.622424 1.079864 9.812703 2.942943 8.518559 44 H 3.134926 8.552264 5.900702 8.603021 1.080376 45 H 9.178664 2.745573 11.343460 2.162023 9.655685 46 H 7.215397 4.024590 8.804407 2.146265 6.909487 47 H 10.891915 5.076194 13.183349 3.404404 10.994723 48 H 9.318955 5.884798 11.090387 3.404817 8.700950 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147610 8.073921 7.526061 8.390385 33 H 5.750917 4.818834 6.824289 6.056757 6.956219 34 H 7.015423 6.353457 8.221983 7.663075 8.508084 35 H 6.210141 4.757912 7.160883 5.938347 7.045181 36 H 7.669186 6.419474 8.737460 7.657836 8.733864 37 H 6.493484 5.652895 7.607464 6.899537 7.785937 38 H 6.944195 5.172145 7.784672 6.247558 7.483271 39 H 8.780669 6.968243 9.661202 8.040857 9.333652 40 H 11.149559 10.204555 12.379720 11.532029 12.556126 41 H 11.192507 9.447397 12.121013 10.522490 11.817620 42 H 9.263723 8.440869 10.375476 9.645455 10.549672 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809261 8.158580 10.519646 8.993338 10.147766 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270256 3.313882 0.000000 34 H 9.872193 2.594749 1.778499 0.000000 35 H 8.294514 3.058488 4.278977 4.728826 0.000000 36 H 10.021369 2.493457 4.742652 4.532190 1.775994 37 H 9.104860 2.475120 4.897102 4.856679 1.774472 38 H 8.649816 4.034890 2.569635 3.478565 3.478438 39 H 10.483990 4.302110 4.508534 4.618767 3.515535 40 H 13.915367 4.512827 6.141365 4.679018 6.467912 41 H 12.962945 5.792893 6.572435 6.160339 5.545480 42 H 11.829455 4.755464 3.633467 2.541231 6.740817 43 H 6.623979 5.157244 4.670324 5.287185 5.937309 44 H 11.132288 6.907454 4.774198 5.187606 7.119970 45 H 4.583850 6.829562 6.007281 7.069176 6.643115 46 H 4.598123 5.586619 4.273217 5.818320 3.954953 47 H 2.675286 8.948471 7.739565 9.080454 8.161410 48 H 2.675750 8.057728 6.507043 8.166153 6.183166 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143467 4.684463 2.397739 0.000000 40 H 4.979138 6.186075 6.023267 4.948233 0.000000 41 H 4.515227 6.282293 4.737418 2.494678 4.297680 42 H 6.246844 7.042601 4.523127 5.258033 4.312503 43 H 6.830869 5.624814 6.643511 8.317700 9.353743 44 H 7.182717 8.308128 3.710949 4.566060 6.818805 45 H 7.950129 6.656925 7.497096 9.292707 11.200913 46 H 5.626304 5.096648 4.213201 5.940973 9.436984 47 H 9.706070 8.494127 8.831178 10.722224 13.289957 48 H 7.927332 7.346534 6.302362 8.005944 11.860448 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462231 7.600860 0.000000 44 H 5.546802 4.165933 9.359543 0.000000 45 H 11.636234 9.358136 2.296357 10.332123 0.000000 46 H 8.423885 7.820551 4.765320 7.320325 4.294493 47 H 13.174222 11.229188 4.716384 11.492297 2.455402 48 H 10.457939 10.006385 6.316240 8.899197 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833546 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685329821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264049128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000438 -0.000003175 -0.000002052 2 9 0.000000288 -0.000002058 -0.000000359 3 9 -0.000000264 0.000001770 0.000000301 4 8 -0.000000187 0.000001390 0.000000548 5 7 0.000000172 -0.000000960 0.000002859 6 7 0.000000043 -0.000000283 -0.000001451 7 7 -0.000000073 0.000000483 0.000003742 8 7 0.000000206 -0.000000691 0.000005034 9 7 -0.000000221 0.000001933 -0.000000422 10 6 0.000000007 0.000000176 0.000000102 11 6 0.000000009 -0.000000384 -0.000001535 12 6 0.000000278 -0.000001205 0.000001342 13 6 -0.000000150 0.000000593 0.000000121 14 6 -0.000000223 0.000001016 -0.000002838 15 6 0.000000151 -0.000001081 -0.000001718 16 6 0.000000122 -0.000000495 -0.000000107 17 6 -0.000000344 0.000002142 0.000000491 18 6 0.000000151 -0.000001416 -0.000001561 19 6 0.000000029 -0.000000144 -0.000000019 20 6 -0.000000330 0.000002555 0.000000515 21 6 0.000000365 -0.000001405 0.000003702 22 6 0.000000451 -0.000002977 -0.000001916 23 6 -0.000000268 0.000001423 0.000000280 24 6 0.000000050 -0.000000688 -0.000001360 25 6 -0.000000070 0.000000579 0.000005122 26 6 0.000000320 -0.000001582 -0.000001720 27 6 -0.000000088 0.000000872 -0.000000804 28 6 0.000000180 -0.000000832 -0.000001657 29 6 -0.000000143 0.000001451 -0.000000297 30 6 0.000000008 0.000000675 -0.000000911 31 6 -0.000000601 0.000001032 -0.000000332 32 1 0.000000223 -0.000001246 -0.000002016 33 1 0.000000262 -0.000001348 0.000001516 34 1 0.000000352 -0.000002357 0.000000927 35 1 -0.000000337 0.000001972 -0.000002488 36 1 -0.000000269 0.000001580 -0.000002776 37 1 -0.000000171 0.000000639 -0.000004036 38 1 -0.000000293 0.000001647 0.000001736 39 1 -0.000000463 0.000002991 0.000000665 40 1 0.000000160 -0.000001074 -0.000000237 41 1 -0.000000608 0.000003769 0.000000746 42 1 0.000000460 -0.000002591 0.000003333 43 1 0.000000623 -0.000003929 -0.000002060 44 1 -0.000000134 0.000001448 0.000005939 45 1 0.000000407 -0.000002824 -0.000002288 46 1 -0.000000254 0.000001532 -0.000000351 47 1 0.000000198 -0.000001649 -0.000001833 48 1 -0.000000462 0.000002728 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001628 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 0.000000078 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 110 167 182 DE= -3.09D-11 DEPred=-4.05D-12 R= 7.63D+00 Trust test= 7.63D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00293 0.00324 0.00385 0.00480 0.00575 Eigenvalues --- 0.00741 0.01101 0.01271 0.01502 0.01636 Eigenvalues --- 0.01858 0.01967 0.02014 0.02101 0.02134 Eigenvalues --- 0.02151 0.02180 0.02196 0.02206 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02258 0.02280 Eigenvalues --- 0.02285 0.02294 0.02319 0.02420 0.02506 Eigenvalues --- 0.02557 0.02776 0.03684 0.04172 0.04483 Eigenvalues --- 0.05004 0.05274 0.05498 0.05619 0.05646 Eigenvalues --- 0.05724 0.05987 0.06588 0.06995 0.07135 Eigenvalues --- 0.07858 0.08656 0.09017 0.09347 0.12622 Eigenvalues --- 0.14608 0.15287 0.15381 0.15896 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16038 0.16161 0.16177 0.16444 0.17219 Eigenvalues --- 0.18152 0.19788 0.22020 0.22127 0.22498 Eigenvalues --- 0.22987 0.23088 0.23289 0.24090 0.24257 Eigenvalues --- 0.24599 0.24891 0.24959 0.25179 0.25270 Eigenvalues --- 0.25935 0.26031 0.26751 0.27574 0.28311 Eigenvalues --- 0.29257 0.29730 0.30824 0.31357 0.32318 Eigenvalues --- 0.32964 0.33776 0.34307 0.34525 0.34541 Eigenvalues --- 0.34660 0.34720 0.34838 0.35293 0.35476 Eigenvalues --- 0.35498 0.35524 0.35591 0.35672 0.35737 Eigenvalues --- 0.35781 0.36036 0.36174 0.36349 0.36490 Eigenvalues --- 0.36775 0.40887 0.42110 0.42709 0.43209 Eigenvalues --- 0.43620 0.44345 0.44887 0.46096 0.46782 Eigenvalues --- 0.46865 0.47597 0.47661 0.47875 0.48446 Eigenvalues --- 0.48782 0.49446 0.49785 0.50938 0.52364 Eigenvalues --- 0.52636 0.53738 0.55375 0.56499 0.61390 Eigenvalues --- 0.65399 0.65982 1.29093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.66539834D-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= 2.92546810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.078458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705581 2.595682 2 9 0 -3.549862 -0.990105 1.769178 3 9 0 -6.992513 -0.954752 -1.395875 4 8 0 -0.814893 0.233572 -1.268221 5 7 0 -2.115189 2.018404 0.699878 6 7 0 1.554672 -1.054374 0.250365 7 7 0 -1.846341 2.725103 -0.422577 8 7 0 -3.654762 3.571711 0.625230 9 7 0 8.629450 0.996691 -1.668660 10 6 0 -1.513361 -0.223593 -0.136428 11 6 0 -0.879288 -1.582893 0.286749 12 6 0 -1.363333 0.816516 1.001539 13 6 0 -2.998599 -0.432835 -0.467601 14 6 0 -0.818268 -2.562436 -0.889767 15 6 0 0.488373 -1.411262 0.896979 16 6 0 -3.943183 -0.800816 0.488954 17 6 0 -3.470804 -0.251735 -1.767521 18 6 0 2.657445 -0.985989 1.075779 19 6 0 -5.286573 -0.982294 0.210855 20 6 0 -4.810223 -0.423500 -2.099736 21 6 0 -3.199238 2.529245 1.301063 22 6 0 2.415493 -1.303230 2.383775 23 6 0 -5.696063 -0.785844 -1.098628 24 6 0 3.952182 -0.574307 0.499658 25 6 0 -2.796562 3.644120 -0.421196 26 6 0 5.150539 -0.725526 1.208333 27 6 0 3.987670 -0.017225 -0.784438 28 6 0 6.355402 -0.321152 0.656527 29 6 0 5.187267 0.388640 -1.347564 30 6 0 6.376808 0.239216 -0.626047 31 6 0 7.622610 0.657895 -1.202963 32 1 0 -1.531822 -1.999893 1.058748 33 1 0 -0.308627 1.079673 1.102017 34 1 0 -1.729297 0.428591 1.951045 35 1 0 -0.158131 -2.178171 -1.668071 36 1 0 -1.813831 -2.714019 -1.313557 37 1 0 -0.436549 -3.528308 -0.550769 38 1 0 -1.009707 1.181044 -1.368055 39 1 0 -2.757252 0.025009 -2.533762 40 1 0 -5.983817 -1.264636 0.989179 41 1 0 -5.164379 -0.280501 -3.113266 42 1 0 -3.607898 2.119706 2.213421 43 1 0 3.100206 -1.310135 3.218776 44 1 0 -2.865081 4.390450 -1.199340 45 1 0 5.151560 -1.173654 2.195718 46 1 0 3.060933 0.095260 -1.334411 47 1 0 7.278852 -0.442952 1.210980 48 1 0 5.206575 0.821687 -2.341200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447314 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601469 4.266524 6.292170 0.000000 5 N 5.072931 3.500402 6.084416 2.958008 0.000000 6 N 2.560173 5.326086 8.704850 3.095116 4.807485 7 N 5.961468 4.637730 6.400916 2.826079 1.353370 8 N 7.157618 4.704230 5.976146 4.774221 2.188291 9 N 9.348759 12.810220 15.745738 9.483581 11.049939 10 C 3.851423 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371601 2.391991 3.829813 12 C 3.662661 2.938377 6.369666 2.406745 1.449421 13 C 5.013803 2.370152 4.133453 2.419435 2.855169 14 C 3.921309 4.123569 6.400163 2.821507 5.019270 15 C 1.745436 4.152764 7.837681 3.015305 4.310451 16 C 5.233191 1.352592 3.588132 3.734142 3.366608 17 C 6.249754 3.613817 3.610372 2.745667 3.616528 18 C 2.534640 6.245918 9.961513 4.363346 5.652055 19 C 6.540929 2.333366 2.343623 4.864352 4.393291 20 C 7.397924 4.108290 2.353728 4.133501 4.589547 21 C 5.940818 3.567617 5.813832 4.190040 1.340725 22 C 1.715843 6.005101 10.144840 5.112164 5.864797 23 C 7.495838 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620055 11.114141 5.148112 6.601154 25 C 7.097686 5.180853 6.301240 4.034390 2.089026 26 C 4.706723 8.722473 12.421278 6.529897 7.783218 27 C 4.968613 8.017595 11.037084 4.833378 6.602414 28 C 6.080644 9.989982 13.519639 7.444830 8.787851 29 C 6.287030 9.378297 12.253737 6.004687 7.757192 30 C 6.760104 10.285286 13.444588 7.220317 8.777107 31 C 8.191296 11.677913 14.705090 8.448418 10.014815 32 H 2.775941 2.365770 6.077552 3.304109 4.076250 33 H 3.336584 3.903164 7.419749 2.567142 2.075235 34 H 3.342433 2.315217 6.388814 3.352288 2.059571 35 H 4.387225 4.972929 6.948354 2.531347 5.200817 36 H 4.788411 3.935599 5.469968 3.112591 5.151753 37 H 3.828397 4.638680 7.093522 3.848327 5.928572 38 H 5.213371 4.583503 6.352666 0.972432 2.489902 39 H 6.456336 4.491545 4.493568 2.327628 3.852570 40 H 6.947512 2.570584 2.608060 5.835945 5.082157 41 H 8.350637 5.191191 2.597329 4.752525 5.396535 42 H 5.819474 3.141918 5.825370 4.845639 2.128205 43 H 2.452852 6.813748 11.103346 6.151762 6.680148 44 H 8.044395 6.183154 6.756146 4.635478 3.129852 45 H 4.440707 8.713803 12.665937 7.041144 8.076658 46 H 4.896767 7.383285 10.108318 3.878858 5.884646 47 H 6.781884 10.856887 14.516525 8.491927 9.724583 48 H 7.107951 9.841391 12.363944 6.144529 8.018012 6 7 8 9 10 6 N 0.000000 7 N 5.128761 0.000000 8 N 6.977061 2.255001 0.000000 9 N 7.611965 10.690292 12.759096 0.000000 10 C 3.201973 2.981202 4.423805 10.330220 0.000000 11 C 2.490947 4.471819 5.864108 10.044599 1.558469 12 C 3.546724 2.429837 3.603241 10.344958 1.548969 13 C 4.651244 3.361889 4.202525 11.776995 1.536031 14 C 3.033974 5.406780 6.925942 10.125880 2.553598 15 C 1.297101 4.929668 6.486095 8.868927 2.546650 16 C 5.508868 4.202349 4.384147 12.882446 2.574553 17 C 5.474624 3.648193 4.514182 12.164888 2.548105 18 C 1.379164 6.025062 7.798691 6.864969 4.409798 19 C 6.841739 5.097178 4.855252 14.181137 3.864371 20 C 6.814167 4.638012 4.972146 13.521375 3.842374 21 C 6.045325 2.199915 1.323249 12.291698 3.533650 22 C 2.313953 6.501254 7.981574 7.766925 4.790922 23 C 7.380044 5.253965 5.111446 14.447238 4.328620 24 C 2.457776 6.734946 8.664342 5.389478 5.513598 25 C 6.438950 1.321936 1.355270 11.794863 4.084961 26 C 3.735787 7.970134 9.815272 4.831764 6.816735 27 C 2.840066 6.456546 8.560045 4.832804 5.542909 28 C 4.873355 8.815482 10.740518 3.509202 7.909218 29 C 4.222726 7.469023 9.602361 3.510192 6.836673 30 C 5.068971 8.593091 10.644417 2.595227 7.918882 31 C 6.470232 9.723342 11.790323 1.159907 9.240156 32 H 3.327752 4.961737 5.978092 10.939365 2.141034 33 H 2.958268 2.719631 4.199309 9.358032 2.164170 34 H 3.984463 3.304806 3.917193 10.987659 2.197616 35 H 2.806601 5.333235 7.109627 9.343517 2.828949 36 H 4.067811 5.511709 6.830689 11.088624 2.770945 37 H 3.275229 6.411637 7.883535 10.193999 3.500334 38 H 3.767283 1.994493 4.084701 9.645605 1.934833 39 H 5.244914 3.546458 4.833616 11.460783 2.712246 40 H 7.577524 5.918596 5.380261 15.024157 4.726070 41 H 7.553711 5.223297 5.576274 13.927951 4.711129 42 H 6.370283 3.227705 2.152409 12.887374 3.924275 43 H 3.356420 7.349213 8.728602 7.731818 5.807149 44 H 7.161143 2.101088 2.150113 11.994253 4.924056 45 H 4.090993 8.427715 10.126017 5.633785 7.124794 46 H 2.470222 5.641707 7.811944 5.650901 4.739304 47 H 5.836339 9.796644 11.662098 3.491277 8.897563 48 H 4.855122 7.552995 9.740925 3.492708 7.149207 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843081 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911124 18 C 3.672512 4.406949 5.888875 4.292918 2.217589 19 C 4.448667 4.387791 2.448884 4.865590 5.831362 20 C 4.742547 4.799645 2.438428 4.687726 6.166935 21 C 4.829149 2.528577 3.455770 6.032742 5.411964 22 C 3.915522 4.547904 6.180642 4.770628 2.436396 23 C 5.075025 5.074525 2.792690 5.195458 6.528464 24 C 4.940210 5.517334 7.019186 5.351669 3.585572 25 C 5.612379 3.474718 4.082222 6.531045 6.171326 26 C 6.159806 6.697103 8.324835 6.588090 4.722601 27 C 5.223604 5.702462 7.005788 5.439323 4.124994 28 C 7.353194 7.809750 9.421968 7.673065 5.972284 29 C 6.584908 6.972212 8.273909 6.707077 5.509739 30 C 7.536857 7.930454 9.400799 7.725796 6.302170 31 C 8.917547 9.253765 10.702361 9.039748 7.719358 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623358 34 H 2.745626 1.089025 2.864093 4.224504 3.068253 35 H 2.166967 4.188972 3.543386 1.090504 2.754196 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778763 3.754287 39 H 3.750650 3.881732 2.129997 3.627292 4.936287 40 H 5.162452 5.067565 3.424270 5.647798 6.474508 41 H 5.623018 5.708154 3.422477 5.388864 7.022414 42 H 4.986645 2.864443 3.751612 6.271705 5.565986 43 H 4.950511 5.418669 7.180144 5.814021 3.496090 44 H 6.467818 4.457815 4.880302 7.254509 7.021400 45 H 6.338988 6.915972 8.606229 6.862054 4.846492 46 H 4.579269 5.054801 6.143955 4.723268 3.723812 47 H 8.289084 8.735988 10.413633 8.629526 6.866354 48 H 7.051656 7.371406 8.509353 7.060997 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795507 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507461 4.150157 6.834352 4.228052 4.783243 22 C 6.653986 7.279244 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898620 7.768196 1.475717 9.252267 9.141079 25 C 4.679804 4.176707 7.309244 5.291819 4.839201 26 C 9.122442 9.132784 2.510165 10.487812 10.500063 27 C 8.070561 7.526638 2.483628 9.377289 8.904941 28 C 10.311111 10.121025 3.780564 11.669247 11.501245 29 C 9.388968 8.691872 3.763269 10.677521 10.058586 30 C 10.432023 9.925697 4.269777 11.756996 11.303124 31 C 11.779558 11.144953 5.705074 13.089542 12.511953 32 H 2.752655 3.847532 4.310250 3.981531 4.817566 33 H 4.137883 4.472835 3.614586 5.461302 5.724956 34 H 2.924113 4.162141 4.691550 4.203935 5.160134 35 H 4.569079 3.833386 4.108221 5.591190 4.990708 36 H 3.382829 3.002413 5.356055 4.169250 3.852651 37 H 4.562534 4.628511 4.322250 5.530370 5.582845 38 H 3.997691 2.875661 4.910841 5.046243 4.189730 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408175 4.635777 7.084780 4.055937 5.149447 43 H 7.571041 8.316342 2.212137 8.915893 9.573275 44 H 5.564340 4.715890 8.036203 6.059592 5.269574 45 H 9.261014 9.534272 2.740454 10.626896 10.874317 46 H 7.292822 6.555272 2.672249 8.557443 7.925272 47 H 11.250931 11.156305 4.655166 12.616697 12.534231 48 H 9.713926 8.762320 4.630496 10.948675 10.096784 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836906 2.538235 9.782019 0.000000 25 C 2.090758 7.714250 5.337659 8.011782 0.000000 26 C 8.962193 3.032471 11.089386 1.400410 9.214423 27 C 7.904775 3.763393 9.719267 1.400180 7.717719 28 C 9.991563 4.412566 12.187465 2.421603 10.032114 29 C 9.051568 4.946519 10.949349 2.421763 8.671669 30 C 10.032878 5.208664 12.125522 2.794252 9.787035 31 C 11.264301 6.620027 13.397101 4.229572 10.866823 32 H 4.832400 4.221651 4.844490 5.693784 5.970317 33 H 3.239832 3.839526 6.111256 4.610095 3.884120 34 H 2.644986 4.512842 5.148843 5.949078 4.135965 35 H 6.342228 4.879193 5.738600 4.915903 6.512687 36 H 6.020582 5.792044 4.340021 6.411943 6.495229 37 H 6.910548 4.657968 5.956823 5.393559 7.551832 38 H 3.706195 5.655072 5.089515 5.584796 3.186870 39 H 4.601351 7.259730 3.369525 7.387646 4.190758 40 H 4.716427 8.514388 2.161245 9.971974 6.020269 41 H 5.589522 9.419018 2.144021 9.810771 5.315680 42 H 1.080335 6.930134 4.875687 8.206675 3.150129 43 H 7.622432 1.079864 9.812707 2.942943 8.518563 44 H 3.134926 8.552261 5.900730 8.602934 1.080376 45 H 9.178654 2.745581 11.343457 2.162023 9.655663 46 H 7.215244 4.024584 8.804369 2.146265 6.909314 47 H 10.891852 5.076198 13.183333 3.404404 10.994641 48 H 9.318772 5.884794 11.090340 3.404816 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147609 8.073924 7.526061 8.390386 33 H 5.750873 4.818720 6.824225 6.056635 6.956121 34 H 7.015394 6.353371 8.221937 7.662981 8.508008 35 H 6.210141 4.757957 7.160893 5.938394 7.045211 36 H 7.669190 6.419507 8.737471 7.657873 8.733889 37 H 6.493503 5.652965 7.607497 6.899614 7.785996 38 H 6.944164 5.172062 7.784623 6.247465 7.483196 39 H 8.780645 6.968205 9.661171 8.040813 9.333612 40 H 11.149554 10.204523 12.379707 11.531991 12.556097 41 H 11.192488 9.447367 12.120988 10.522454 11.817587 42 H 9.263681 8.440752 10.375407 9.645318 10.549559 43 H 2.930446 4.299411 4.259050 5.300295 5.283870 44 H 9.809192 8.158427 10.519541 8.993151 10.147606 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270148 3.313881 0.000000 34 H 9.872108 2.594750 1.778499 0.000000 35 H 8.294547 3.058488 4.278970 4.728823 0.000000 36 H 10.021399 2.493458 4.742650 4.532192 1.775994 37 H 9.104926 2.475120 4.897096 4.856678 1.774472 38 H 8.649731 4.034890 2.569639 3.478565 3.478436 39 H 10.483945 4.302096 4.508544 4.618772 3.515516 40 H 13.915332 4.512838 6.141360 4.679011 6.467932 41 H 12.962906 5.792882 6.572443 6.160344 5.545472 42 H 11.829323 4.755467 3.633467 2.541231 6.740818 43 H 6.623976 5.157245 4.670332 5.287194 5.937300 44 H 11.132099 6.907462 4.774196 5.187606 7.119976 45 H 4.583851 6.829565 6.007271 7.069176 6.643097 46 H 4.598122 5.586616 4.273077 5.818216 3.955021 47 H 2.675286 8.948476 7.739515 9.080420 8.161411 48 H 2.675750 8.057726 6.506900 8.166040 6.183229 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143440 4.684440 2.397749 0.000000 40 H 4.979166 6.186100 6.023261 4.948233 0.000000 41 H 4.515212 6.282278 4.737423 2.494679 4.297680 42 H 6.246852 7.042604 4.523125 5.258051 4.312486 43 H 6.830863 5.624802 6.643522 8.317699 9.353751 44 H 7.182733 8.308137 3.710952 4.566113 6.818807 45 H 7.950119 6.656917 7.497085 9.292689 11.200921 46 H 5.626349 5.096736 4.213095 5.940931 9.436943 47 H 9.706076 8.494150 8.831138 10.722195 13.289949 48 H 7.927380 7.346628 6.302246 8.005893 11.860398 41 42 43 44 45 41 H 0.000000 42 H 6.046258 0.000000 43 H 10.462231 7.600870 0.000000 44 H 5.546861 4.165933 9.359545 0.000000 45 H 11.636220 9.358132 2.296373 10.332095 0.000000 46 H 8.423852 7.820410 4.765311 7.320146 4.294493 47 H 13.174198 11.229133 4.716390 11.492205 2.455403 48 H 10.457896 10.006216 6.316232 8.898962 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833519 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703912783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282631999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000005 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003128 -0.000002101 2 9 0.000000344 -0.000002088 -0.000000408 3 9 -0.000000293 0.000001777 0.000000311 4 8 -0.000000267 0.000001566 0.000000565 5 7 0.000000120 -0.000000693 0.000003017 6 7 -0.000000078 -0.000000438 -0.000001438 7 7 0.000000048 0.000000522 0.000003655 8 7 0.000000175 -0.000000787 0.000005179 9 7 -0.000000329 0.000001727 -0.000000315 10 6 -0.000000034 0.000000150 0.000000167 11 6 0.000000063 -0.000000337 -0.000001695 12 6 0.000000210 -0.000001236 0.000001330 13 6 -0.000000053 0.000000593 0.000000211 14 6 -0.000000202 0.000001071 -0.000002788 15 6 0.000000242 -0.000001118 -0.000001670 16 6 0.000000076 -0.000000577 -0.000000103 17 6 -0.000000341 0.000002163 0.000000456 18 6 0.000000184 -0.000001333 -0.000001638 19 6 -0.000000005 -0.000000199 -0.000000109 20 6 -0.000000451 0.000002581 0.000000529 21 6 0.000000259 -0.000001577 0.000003772 22 6 0.000000424 -0.000002908 -0.000001838 23 6 -0.000000170 0.000001364 0.000000291 24 6 0.000000179 -0.000000726 -0.000001299 25 6 0.000000051 0.000000489 0.000004926 26 6 0.000000178 -0.000001565 -0.000001760 27 6 -0.000000177 0.000000831 -0.000000641 28 6 0.000000073 -0.000000982 -0.000001436 29 6 -0.000000232 0.000001505 -0.000000467 30 6 -0.000000143 0.000000581 -0.000000827 31 6 -0.000000064 0.000001379 -0.000000671 32 1 0.000000145 -0.000001293 -0.000001979 33 1 0.000000208 -0.000001326 0.000001424 34 1 0.000000417 -0.000002316 0.000000951 35 1 -0.000000376 0.000001962 -0.000002436 36 1 -0.000000313 0.000001570 -0.000002799 37 1 -0.000000163 0.000000635 -0.000004026 38 1 -0.000000208 0.000001627 0.000001711 39 1 -0.000000489 0.000003093 0.000000665 40 1 0.000000190 -0.000001118 -0.000000271 41 1 -0.000000591 0.000003810 0.000000775 42 1 0.000000484 -0.000002608 0.000003311 43 1 0.000000600 -0.000003943 -0.000002041 44 1 -0.000000143 0.000001486 0.000005880 45 1 0.000000398 -0.000002705 -0.000002280 46 1 -0.000000262 0.000001487 -0.000000375 47 1 0.000000248 -0.000001593 -0.000001805 48 1 -0.000000412 0.000002625 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000001624 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 0.000000051 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 110 183 DE= 6.28D-11 DEPred=-5.08D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00297 0.00324 0.00390 0.00431 0.00496 Eigenvalues --- 0.00703 0.01102 0.01267 0.01502 0.01620 Eigenvalues --- 0.01858 0.01967 0.02020 0.02101 0.02135 Eigenvalues --- 0.02151 0.02178 0.02196 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02258 0.02279 Eigenvalues --- 0.02283 0.02287 0.02319 0.02432 0.02508 Eigenvalues --- 0.02556 0.02773 0.03677 0.04141 0.04534 Eigenvalues --- 0.05004 0.05298 0.05502 0.05619 0.05655 Eigenvalues --- 0.05737 0.05988 0.06599 0.06989 0.07138 Eigenvalues --- 0.07874 0.08681 0.09029 0.09348 0.12634 Eigenvalues --- 0.14615 0.15352 0.15421 0.15898 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16037 0.16165 0.16177 0.16439 0.17219 Eigenvalues --- 0.18157 0.19905 0.22025 0.22127 0.22553 Eigenvalues --- 0.22995 0.23091 0.23286 0.24092 0.24273 Eigenvalues --- 0.24599 0.24889 0.24964 0.25211 0.25289 Eigenvalues --- 0.25937 0.26047 0.26758 0.27575 0.28314 Eigenvalues --- 0.29255 0.29730 0.30826 0.31402 0.32313 Eigenvalues --- 0.33066 0.33783 0.34342 0.34526 0.34540 Eigenvalues --- 0.34666 0.34756 0.34848 0.35293 0.35475 Eigenvalues --- 0.35499 0.35535 0.35618 0.35680 0.35737 Eigenvalues --- 0.35790 0.36052 0.36285 0.36368 0.36550 Eigenvalues --- 0.36937 0.40880 0.42153 0.42710 0.43213 Eigenvalues --- 0.43623 0.44339 0.45212 0.46098 0.46790 Eigenvalues --- 0.46930 0.47637 0.47661 0.47904 0.48480 Eigenvalues --- 0.48827 0.49447 0.49807 0.51068 0.52372 Eigenvalues --- 0.52638 0.53745 0.55376 0.56542 0.61439 Eigenvalues --- 0.65463 0.65998 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.97433504D-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: 0.59403 0.40597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 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0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.13981 0.00000 -0.00000 0.00000 -0.00000 3.13981 D3 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 0.00000 3.12244 D5 -2.84103 0.00000 -0.00000 -0.00000 -0.00000 -2.84103 D6 -0.75541 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0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 -0.00000 -0.00001 0.00000 -0.00001 -3.06856 D49 0.06725 -0.00000 -0.00001 0.00000 -0.00001 0.06725 D50 1.15203 -0.00000 -0.00001 0.00000 -0.00001 1.15202 D51 -1.99535 -0.00000 -0.00001 0.00000 -0.00001 -1.99535 D52 -0.96662 -0.00000 -0.00001 0.00000 -0.00001 -0.96662 D53 2.16919 -0.00000 -0.00001 0.00000 -0.00001 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 -0.00000 0.00000 -0.00000 -1.07166 D58 3.10936 -0.00000 -0.00000 0.00000 -0.00000 3.10936 D59 1.02125 -0.00000 -0.00000 0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 -0.00000 0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 -0.00000 0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 -0.00000 0.00000 -0.00000 -1.03089 D63 1.93039 -0.00000 -0.00002 -0.00000 -0.00002 1.93037 D64 -1.22090 -0.00000 -0.00002 -0.00000 -0.00002 -1.22091 D65 -2.17149 -0.00000 -0.00002 -0.00000 -0.00002 -2.17150 D66 0.96042 -0.00000 -0.00002 0.00000 -0.00002 0.96040 D67 -0.10445 -0.00000 -0.00002 -0.00000 -0.00002 -0.10447 D68 3.02745 -0.00000 -0.00002 0.00000 -0.00002 3.02743 D69 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D70 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13146 D71 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00275 0.00000 -0.00000 0.00000 -0.00000 0.00275 D76 -3.13131 -0.00000 -0.00000 0.00000 -0.00000 -3.13131 D77 3.13837 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00294 -0.00000 -0.00000 0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 -0.00001 -0.00000 -0.00001 -2.92710 D90 0.21617 -0.00000 -0.00001 -0.00000 -0.00001 0.21616 D91 0.22936 -0.00000 -0.00001 -0.00000 -0.00001 0.22935 D92 -2.91056 -0.00000 -0.00001 -0.00000 -0.00001 -2.91058 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.222399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705549 2.595683 2 9 0 -3.549859 -0.990128 1.769171 3 9 0 -6.992509 -0.954769 -1.395883 4 8 0 -0.814896 0.233594 -1.268215 5 7 0 -2.115210 2.018406 0.699891 6 7 0 1.554679 -1.054364 0.250363 7 7 0 -1.846369 2.725111 -0.422563 8 7 0 -3.654797 3.571699 0.625247 9 7 0 8.629476 0.996629 -1.668670 10 6 0 -1.513363 -0.223582 -0.136426 11 6 0 -0.879282 -1.582880 0.286745 12 6 0 -1.363345 0.816523 1.001547 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818257 -2.562417 -0.889777 15 6 0 0.488377 -1.411244 0.896976 16 6 0 -3.943181 -0.800829 0.488949 17 6 0 -3.470806 -0.251721 -1.767520 18 6 0 2.657450 -0.985974 1.075778 19 6 0 -5.286570 -0.982315 0.210847 20 6 0 -4.810224 -0.423493 -2.099737 21 6 0 -3.199264 2.529235 1.301077 22 6 0 2.415493 -1.303202 2.383777 23 6 0 -5.696060 -0.785854 -1.098634 24 6 0 3.952190 -0.574305 0.499657 25 6 0 -2.796598 3.644119 -0.421179 26 6 0 5.150543 -0.725510 1.208342 27 6 0 3.987687 -0.017250 -0.784452 28 6 0 6.355410 -0.321152 0.656534 29 6 0 5.187289 0.388599 -1.347580 30 6 0 6.376825 0.239187 -0.626053 31 6 0 7.622632 0.657849 -1.202971 32 1 0 -1.531814 -1.999888 1.058741 33 1 0 -0.308641 1.079688 1.102026 34 1 0 -1.729306 0.428591 1.951050 35 1 0 -0.158121 -2.178144 -1.668079 36 1 0 -1.813818 -2.714003 -1.313567 37 1 0 -0.436532 -3.528288 -0.550783 38 1 0 -1.009717 1.181065 -1.368045 39 1 0 -2.757256 0.025036 -2.533758 40 1 0 -5.983812 -1.264671 0.989168 41 1 0 -5.164380 -0.280485 -3.113266 42 1 0 -3.607921 2.119690 2.213434 43 1 0 3.100204 -1.310102 3.218780 44 1 0 -2.865124 4.390451 -1.199321 45 1 0 5.151557 -1.173615 2.195737 46 1 0 3.060954 0.095224 -1.334432 47 1 0 7.278857 -0.442941 1.210995 48 1 0 5.206603 0.821624 -2.341225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601461 4.266524 6.292171 0.000000 5 N 5.072916 3.500408 6.084413 2.958008 0.000000 6 N 2.560173 5.326088 8.704853 3.095125 4.807502 7 N 5.961455 4.637734 6.400909 2.826078 1.353370 8 N 7.157602 4.704236 5.976136 4.774220 2.188291 9 N 9.348760 12.810237 15.745755 9.483605 11.049995 10 C 3.851415 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371601 2.391991 3.829813 12 C 3.662647 2.938380 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921316 4.123560 6.400162 2.821507 5.019270 15 C 1.745436 4.152760 7.837681 3.015305 4.310454 16 C 5.233184 1.352592 3.588132 3.734143 3.366610 17 C 6.249750 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245918 9.961516 4.363351 5.652069 19 C 6.540923 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133502 4.589541 21 C 5.940802 3.567625 5.813827 4.190040 1.340725 22 C 1.715843 6.005097 10.144839 5.112162 5.864796 23 C 7.495833 3.587786 1.340772 4.989368 4.890915 24 C 3.982047 7.620060 11.114147 5.148124 6.601181 25 C 7.097671 5.180857 6.301229 4.034389 2.089026 26 C 4.706722 8.722474 12.421283 6.529906 7.783236 27 C 4.968615 8.017610 11.037096 4.833399 6.602463 28 C 6.080643 9.989987 13.519646 7.444843 8.787879 29 C 6.287031 9.378314 12.253752 6.004710 7.757248 30 C 6.760105 10.285299 13.444600 7.220336 8.777153 31 C 8.191297 11.677928 14.705105 8.448439 10.014867 32 H 2.775941 2.365762 6.077552 3.304109 4.076249 33 H 3.336569 3.903167 7.419748 2.567140 2.075235 34 H 3.342417 2.315222 6.388815 3.352288 2.059572 35 H 4.387232 4.972922 6.948352 2.531348 5.200818 36 H 4.788416 3.935588 5.469965 3.112592 5.151752 37 H 3.828410 4.638669 7.093520 3.848327 5.928572 38 H 5.213361 4.583505 6.352666 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327629 3.852561 40 H 6.947505 2.570584 2.608060 5.835946 5.082160 41 H 8.350635 5.191191 2.597330 4.752526 5.396527 42 H 5.819457 3.141927 5.825368 4.845639 2.128205 43 H 2.452851 6.813743 11.103344 6.151758 6.680144 44 H 8.044381 6.183157 6.756132 4.635476 3.129852 45 H 4.440705 8.713798 12.665938 7.041148 8.076662 46 H 4.896769 7.383305 10.108333 3.878884 5.884707 47 H 6.781882 10.856890 14.516531 8.491938 9.724605 48 H 7.107953 9.841414 12.363963 6.144557 8.018081 6 7 8 9 10 6 N 0.000000 7 N 5.128780 0.000000 8 N 6.977079 2.255001 0.000000 9 N 7.611966 10.690358 12.759170 0.000000 10 C 3.201982 2.981200 4.423803 10.330241 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546739 2.429837 3.603241 10.344997 1.548969 13 C 4.651250 3.361884 4.202520 11.777015 1.536031 14 C 3.033968 5.406778 6.925939 10.125865 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508871 4.202348 4.384147 12.882464 2.574553 17 C 5.474631 3.648182 4.514169 12.164908 2.548105 18 C 1.379164 6.025077 7.798707 6.864970 4.409803 19 C 6.841742 5.097175 4.855250 14.181154 3.864371 20 C 6.814173 4.638001 4.972132 13.521394 3.842375 21 C 6.045342 2.199915 1.323248 12.291760 3.533649 22 C 2.313953 6.501255 7.981573 7.766926 4.790920 23 C 7.380048 5.253958 5.111437 14.447255 4.328620 24 C 2.457777 6.734977 8.664374 5.389479 5.513609 25 C 6.438969 1.321936 1.355270 11.794940 4.084959 26 C 3.735788 7.970157 9.815295 4.831763 6.816743 27 C 2.840066 6.456602 8.560103 4.832805 5.542929 28 C 4.873356 8.815517 10.740555 3.509202 7.909229 29 C 4.222726 7.469088 9.602429 3.510193 6.836695 30 C 5.068972 8.593145 10.644474 2.595228 7.918899 31 C 6.470232 9.723403 11.790390 1.159907 9.240176 32 H 3.327751 4.961735 5.978089 10.939365 2.141034 33 H 2.958288 2.719631 4.199309 9.358076 2.164170 34 H 3.984476 3.304807 3.917193 10.987694 2.197616 35 H 2.806596 5.333235 7.109625 9.343503 2.828949 36 H 4.067806 5.511706 6.830684 11.088611 2.770944 37 H 3.275218 6.411636 7.883533 10.193971 3.500334 38 H 3.767295 1.994492 4.084702 9.645644 1.934833 39 H 5.244923 3.546444 4.833602 11.460804 2.712246 40 H 7.577526 5.918596 5.380262 15.024173 4.726070 41 H 7.553717 5.223284 5.576257 13.927970 4.711129 42 H 6.370298 3.227705 2.152409 12.887431 3.924275 43 H 3.356420 7.349211 8.728599 7.731820 5.807146 44 H 7.161162 2.101088 2.150113 11.994338 4.924053 45 H 4.090995 8.427723 10.126022 5.633784 7.124796 46 H 2.470221 5.641775 7.812012 5.650901 4.739329 47 H 5.836340 9.796673 11.662127 3.491276 8.897572 48 H 4.855122 7.553074 9.741010 3.492709 7.149234 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843075 4.491971 17 C 3.564826 3.640092 1.394835 3.625709 4.911127 18 C 3.672512 4.406960 5.888879 4.292915 2.217589 19 C 4.448665 4.387792 2.448884 4.865585 5.831361 20 C 4.742549 4.799643 2.438428 4.687729 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411966 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528464 24 C 4.940211 5.517355 7.019194 5.351662 3.585572 25 C 5.612377 3.474717 4.082216 6.531042 6.171329 26 C 6.159807 6.697116 8.324841 6.588088 4.722602 27 C 5.223605 5.702500 7.005805 5.439307 4.124995 28 C 7.353195 7.809771 9.421978 7.673060 5.972285 29 C 6.584909 6.972253 8.273928 6.707060 5.509740 30 C 7.536858 7.930487 9.400814 7.725784 6.302171 31 C 8.917548 9.253802 10.702379 9.039735 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864094 4.224504 3.068254 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754288 39 H 3.750655 3.881729 2.129997 3.627300 4.936292 40 H 5.162449 5.067567 3.424270 5.647790 6.474505 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751612 6.271704 5.565987 43 H 4.950511 5.418665 7.180142 5.814024 3.496090 44 H 6.467816 4.457815 4.880295 7.254506 7.021403 45 H 6.338989 6.915974 8.606230 6.862058 4.846493 46 H 4.579270 5.054848 6.143975 4.723246 3.723812 47 H 8.289085 8.736004 10.413640 8.629523 6.866355 48 H 7.051657 7.371456 8.509376 7.060975 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795513 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507463 4.150149 6.834366 4.228053 4.783234 22 C 6.653983 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898627 7.768206 1.475717 9.252274 9.141088 25 C 4.679803 4.176693 7.309260 5.291815 4.839185 26 C 9.122445 9.132792 2.510165 10.487815 10.500070 27 C 8.070576 7.526653 2.483628 9.377302 8.904955 28 C 10.311118 10.121036 3.780564 11.669253 11.501256 29 C 9.388986 8.691890 3.763270 10.677537 10.058602 30 C 10.432036 9.925713 4.269778 11.757008 11.303139 31 C 11.779574 11.144971 5.705075 13.089557 12.511969 32 H 2.752652 3.847535 4.310249 3.981528 4.817569 33 H 4.137885 4.472833 3.614601 5.461303 5.724953 34 H 2.924116 4.162140 4.691559 4.203937 5.160133 35 H 4.569074 3.833389 4.108219 5.591185 4.990710 36 H 3.382821 3.002418 5.356052 4.169243 3.852654 37 H 4.562528 4.628515 4.322243 5.530364 5.582848 38 H 3.997692 2.875659 4.910850 5.046244 4.189729 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408179 4.635772 7.084792 4.055940 5.149442 43 H 7.571037 8.316341 2.212137 8.915889 9.573274 44 H 5.564338 4.715873 8.036221 6.059586 5.269555 45 H 9.261013 9.534277 2.740454 10.626894 10.874321 46 H 7.292841 6.555290 2.672250 8.557460 7.925288 47 H 11.250936 11.156315 4.655166 12.616701 12.534241 48 H 9.713948 8.762342 4.630497 10.948696 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836934 2.538235 9.782026 0.000000 25 C 2.090758 7.714250 5.337648 8.011815 0.000000 26 C 8.962212 3.032470 11.089390 1.400410 9.214448 27 C 7.904826 3.763394 9.719281 1.400180 7.717779 28 C 9.991593 4.412566 12.187473 2.421603 10.032153 29 C 9.051628 4.946520 10.949365 2.421763 8.671740 30 C 10.032927 5.208665 12.125535 2.794252 9.787095 31 C 11.264358 6.620028 13.397116 4.229573 10.866893 32 H 4.832398 4.221650 4.844490 5.693783 5.970314 33 H 3.239832 3.839525 6.111255 4.610121 3.884121 34 H 2.644986 4.512839 5.148843 5.949096 4.135965 35 H 6.342227 4.879196 5.738598 4.915896 6.512685 36 H 6.020579 5.792045 4.340018 6.411938 6.495224 37 H 6.910547 4.657972 5.956822 5.393545 7.551830 38 H 3.706195 5.655070 5.089515 5.584815 3.186869 39 H 4.601341 7.259732 3.369525 7.387657 4.190740 40 H 4.716431 8.514385 2.161245 9.971979 6.020268 41 H 5.589511 9.419019 2.144021 9.810780 5.315660 42 H 1.080335 6.930131 4.875685 8.206699 3.150129 43 H 7.622427 1.079864 9.812705 2.942943 8.518561 44 H 3.134926 8.552262 5.900718 8.602970 1.080376 45 H 9.178656 2.745578 11.343458 2.162023 9.655671 46 H 7.215306 4.024586 8.804385 2.146265 6.909385 47 H 10.891875 5.076196 13.183340 3.404404 10.994673 48 H 9.318846 5.884796 11.090360 3.404816 8.700821 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750889 4.818765 6.824250 6.056683 6.956159 34 H 7.015404 6.353405 8.221954 7.663018 8.508037 35 H 6.210141 4.757939 7.160889 5.938375 7.045199 36 H 7.669189 6.419493 8.737467 7.657858 8.733879 37 H 6.493496 5.652937 7.607484 6.899583 7.785973 38 H 6.944177 5.172097 7.784643 6.247504 7.483227 39 H 8.780656 6.968221 9.661185 8.040832 9.333629 40 H 11.149555 10.204536 12.379712 11.532007 12.556109 41 H 11.192497 9.447380 12.120999 10.522470 11.817602 42 H 9.263696 8.440799 10.375433 9.645372 10.549603 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809221 8.158490 10.519584 8.993228 10.147672 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270190 3.313882 0.000000 34 H 9.872140 2.594750 1.778499 0.000000 35 H 8.294534 3.058488 4.278972 4.728824 0.000000 36 H 10.021387 2.493458 4.742651 4.532192 1.775994 37 H 9.104900 2.475120 4.897099 4.856678 1.774472 38 H 8.649766 4.034890 2.569637 3.478565 3.478437 39 H 10.483964 4.302101 4.508540 4.618770 3.515523 40 H 13.915346 4.512833 6.141362 4.679014 6.467925 41 H 12.962923 5.792886 6.572440 6.160343 5.545476 42 H 11.829375 4.755466 3.633467 2.541231 6.740818 43 H 6.623977 5.157244 4.670329 5.287188 5.937303 44 H 11.132176 6.907459 4.774197 5.187606 7.119974 45 H 4.583851 6.829564 6.007274 7.069174 6.643104 46 H 4.598123 5.586617 4.273133 5.818257 3.954993 47 H 2.675286 8.948474 7.739534 9.080432 8.161411 48 H 2.675750 8.057727 6.506957 8.166084 6.183203 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143450 4.684449 2.397745 0.000000 40 H 4.979156 6.186091 6.023263 4.948233 0.000000 41 H 4.515218 6.282284 4.737420 2.494678 4.297680 42 H 6.246849 7.042603 4.523126 5.258045 4.312492 43 H 6.830866 5.624807 6.643518 8.317700 9.353747 44 H 7.182726 8.308133 3.710951 4.566092 6.818805 45 H 7.950124 6.656921 7.497090 9.292697 11.200917 46 H 5.626331 5.096700 4.213139 5.940949 9.436960 47 H 9.706074 8.494142 8.831155 10.722207 13.289952 48 H 7.927361 7.346590 6.302294 8.005915 11.860418 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462231 7.600864 0.000000 44 H 5.546838 4.165933 9.359544 0.000000 45 H 11.636226 9.358131 2.296366 10.332106 0.000000 46 H 8.423867 7.820467 4.765315 7.320220 4.294493 47 H 13.174209 11.229153 4.716387 11.492242 2.455403 48 H 10.457915 10.006284 6.316235 8.899059 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696747063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275466301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000489 -0.000003197 -0.000002076 2 9 0.000000313 -0.000002067 -0.000000390 3 9 -0.000000304 0.000001778 0.000000301 4 8 -0.000000231 0.000001552 0.000000532 5 7 0.000000339 -0.000000899 0.000002777 6 7 0.000000093 -0.000000287 -0.000001410 7 7 -0.000000154 0.000000451 0.000003811 8 7 0.000000222 -0.000000510 0.000004942 9 7 -0.000000426 0.000001839 -0.000000313 10 6 -0.000000052 0.000000159 0.000000129 11 6 0.000000016 -0.000000337 -0.000001593 12 6 0.000000168 -0.000001144 0.000001333 13 6 -0.000000126 0.000000577 0.000000137 14 6 -0.000000221 0.000001042 -0.000002794 15 6 0.000000117 -0.000001129 -0.000001681 16 6 0.000000156 -0.000000521 -0.000000107 17 6 -0.000000317 0.000002122 0.000000505 18 6 0.000000203 -0.000001390 -0.000001530 19 6 -0.000000004 -0.000000148 -0.000000036 20 6 -0.000000376 0.000002564 0.000000517 21 6 0.000000358 -0.000001593 0.000003755 22 6 0.000000474 -0.000002924 -0.000002003 23 6 -0.000000212 0.000001406 0.000000252 24 6 0.000000031 -0.000000713 -0.000001380 25 6 -0.000000014 0.000000516 0.000005080 26 6 0.000000209 -0.000001604 -0.000001786 27 6 -0.000000190 0.000000821 -0.000000613 28 6 0.000000139 -0.000001013 -0.000001379 29 6 -0.000000442 0.000001540 -0.000000477 30 6 -0.000000216 0.000000541 -0.000000672 31 6 0.000000207 0.000001348 -0.000000747 32 1 0.000000180 -0.000001272 -0.000001996 33 1 0.000000228 -0.000001349 0.000001462 34 1 0.000000383 -0.000002339 0.000000970 35 1 -0.000000343 0.000001975 -0.000002481 36 1 -0.000000301 0.000001577 -0.000002792 37 1 -0.000000163 0.000000630 -0.000004028 38 1 -0.000000221 0.000001597 0.000001713 39 1 -0.000000481 0.000003006 0.000000668 40 1 0.000000160 -0.000001070 -0.000000239 41 1 -0.000000596 0.000003768 0.000000760 42 1 0.000000426 -0.000002639 0.000003432 43 1 0.000000587 -0.000003948 -0.000002071 44 1 -0.000000138 0.000001443 0.000005939 45 1 0.000000416 -0.000002811 -0.000002298 46 1 -0.000000218 0.000001540 -0.000000347 47 1 0.000000246 -0.000001641 -0.000001844 48 1 -0.000000411 0.000002752 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005939 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000082 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 110 184 DE= -6.37D-11 DEPred=-2.22D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00294 0.00325 0.00385 0.00483 0.00629 Eigenvalues --- 0.00830 0.01102 0.01275 0.01509 0.01654 Eigenvalues --- 0.01857 0.01970 0.02015 0.02101 0.02134 Eigenvalues --- 0.02151 0.02180 0.02196 0.02206 0.02213 Eigenvalues --- 0.02216 0.02231 0.02252 0.02258 0.02280 Eigenvalues --- 0.02286 0.02306 0.02322 0.02421 0.02506 Eigenvalues --- 0.02559 0.02779 0.03694 0.04193 0.04489 Eigenvalues --- 0.05005 0.05291 0.05495 0.05619 0.05649 Eigenvalues --- 0.05726 0.05991 0.06590 0.07036 0.07161 Eigenvalues --- 0.07862 0.08657 0.09017 0.09347 0.12624 Eigenvalues --- 0.14609 0.15295 0.15384 0.15897 0.15992 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16037 0.16161 0.16177 0.16440 0.17218 Eigenvalues --- 0.18163 0.19816 0.22020 0.22127 0.22491 Eigenvalues --- 0.22982 0.23088 0.23294 0.24089 0.24256 Eigenvalues --- 0.24598 0.24897 0.24959 0.25189 0.25273 Eigenvalues --- 0.25932 0.26031 0.26754 0.27574 0.28308 Eigenvalues --- 0.29257 0.29731 0.30820 0.31347 0.32310 Eigenvalues --- 0.32973 0.33777 0.34303 0.34525 0.34541 Eigenvalues --- 0.34662 0.34726 0.34843 0.35292 0.35471 Eigenvalues --- 0.35498 0.35521 0.35593 0.35673 0.35733 Eigenvalues --- 0.35779 0.36035 0.36151 0.36343 0.36491 Eigenvalues --- 0.36756 0.40873 0.42122 0.42714 0.43210 Eigenvalues --- 0.43628 0.44238 0.44657 0.46096 0.46771 Eigenvalues --- 0.46883 0.47521 0.47661 0.47867 0.48397 Eigenvalues --- 0.48633 0.49447 0.49787 0.50893 0.52388 Eigenvalues --- 0.52638 0.53706 0.55359 0.56475 0.61386 Eigenvalues --- 0.65394 0.65988 1.29007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.87169539D-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= 2.94463777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 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2.25093 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 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-0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.850544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705617 2.595681 2 9 0 -3.549863 -0.990086 1.769186 3 9 0 -6.992519 -0.954732 -1.395862 4 8 0 -0.814890 0.233547 -1.268228 5 7 0 -2.115166 2.018401 0.699862 6 7 0 1.554665 -1.054385 0.250369 7 7 0 -1.846307 2.725094 -0.422595 8 7 0 -3.654723 3.571724 0.625203 9 7 0 8.629422 0.996761 -1.668647 10 6 0 -1.513359 -0.223606 -0.136430 11 6 0 -0.879294 -1.582908 0.286754 12 6 0 -1.363321 0.816509 1.001530 13 6 0 -2.998599 -0.432840 -0.467599 14 6 0 -0.818281 -2.562459 -0.889756 15 6 0 0.488369 -1.411281 0.896982 16 6 0 -3.943184 -0.800805 0.488961 17 6 0 -3.470805 -0.251748 -1.767519 18 6 0 2.657441 -0.986006 1.075779 19 6 0 -5.286576 -0.982274 0.210866 20 6 0 -4.810226 -0.423506 -2.099731 21 6 0 -3.199212 2.529256 1.301041 22 6 0 2.415494 -1.303261 2.383773 23 6 0 -5.696066 -0.785832 -1.098618 24 6 0 3.952173 -0.574310 0.499660 25 6 0 -2.796518 3.644121 -0.421220 26 6 0 5.150535 -0.725547 1.208322 27 6 0 3.987651 -0.017192 -0.784422 28 6 0 6.355394 -0.321156 0.656519 29 6 0 5.187244 0.388691 -1.347545 30 6 0 6.376790 0.239248 -0.626040 31 6 0 7.622587 0.657947 -1.202952 32 1 0 -1.531830 -1.999899 1.058756 33 1 0 -0.308613 1.079657 1.102006 34 1 0 -1.729289 0.428593 1.951038 35 1 0 -0.158142 -2.178201 -1.668063 36 1 0 -1.813845 -2.714037 -1.313544 37 1 0 -0.436568 -3.528330 -0.550753 38 1 0 -1.009694 1.181021 -1.368065 39 1 0 -2.757251 0.024983 -2.533764 40 1 0 -5.983821 -1.264603 0.989194 41 1 0 -5.164382 -0.280513 -3.113262 42 1 0 -3.607880 2.119724 2.213399 43 1 0 3.100210 -1.310173 3.218772 44 1 0 -2.865026 4.390449 -1.199367 45 1 0 5.151563 -1.173703 2.195694 46 1 0 3.060911 0.095307 -1.334385 47 1 0 7.278848 -0.442970 1.210962 48 1 0 5.206544 0.821766 -2.341168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447323 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601478 4.266525 6.292169 0.000000 5 N 5.072950 3.500401 6.084418 2.958006 0.000000 6 N 2.560173 5.326082 8.704847 3.095108 4.807465 7 N 5.961483 4.637733 6.400927 2.826079 1.353369 8 N 7.157638 4.704232 5.976152 4.774218 2.188291 9 N 9.348759 12.810201 15.745723 9.483558 11.049876 10 C 3.851432 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111427 6.371602 2.391992 3.829813 12 C 3.662678 2.938374 6.369666 2.406745 1.449420 13 C 5.013810 2.370152 4.133453 2.419435 2.855171 14 C 3.921301 4.123575 6.400166 2.821506 5.019270 15 C 1.745436 4.152765 7.837681 3.015306 4.310449 16 C 5.233199 1.352592 3.588132 3.734142 3.366608 17 C 6.249759 3.613817 3.610372 2.745667 3.616532 18 C 2.534640 6.245914 9.961511 4.363342 5.652040 19 C 6.540936 2.333366 2.343623 4.864351 4.393292 20 C 7.397928 4.108290 2.353728 4.133500 4.589550 21 C 5.940840 3.567616 5.813831 4.190037 1.340725 22 C 1.715844 6.005104 10.144841 5.112168 5.864800 23 C 7.495843 3.587786 1.340772 4.989367 4.890920 24 C 3.982047 7.620047 11.114135 5.148101 6.601124 25 C 7.097703 5.180857 6.301254 4.034389 2.089026 26 C 4.706725 8.722470 12.421274 6.529889 7.783200 27 C 4.968612 8.017577 11.037072 4.833357 6.602357 28 C 6.080645 9.989975 13.519632 7.444818 8.787821 29 C 6.287028 9.378277 12.253723 6.004663 7.757127 30 C 6.760104 10.285271 13.444576 7.220298 8.777057 31 C 8.191296 11.677896 14.705076 8.448396 10.014758 32 H 2.775940 2.365775 6.077553 3.304109 4.076252 33 H 3.336601 3.903161 7.419750 2.567144 2.075234 34 H 3.342453 2.315212 6.388811 3.352288 2.059572 35 H 4.387218 4.972933 6.948357 2.531346 5.200816 36 H 4.788404 3.935605 5.469972 3.112590 5.151754 37 H 3.828383 4.638686 7.093526 3.848326 5.928572 38 H 5.213381 4.583504 6.352669 0.972432 2.489899 39 H 6.456340 4.491545 4.493568 2.327627 3.852574 40 H 6.947518 2.570584 2.608060 5.835945 5.082157 41 H 8.350640 5.191191 2.597329 4.752525 5.396539 42 H 5.819498 3.141912 5.825360 4.845636 2.128205 43 H 2.452853 6.813752 11.103349 6.151767 6.680155 44 H 8.044411 6.183160 6.756165 4.635476 3.129852 45 H 4.440709 8.713807 12.665936 7.041141 8.076658 46 H 4.896764 7.383262 10.108304 3.878829 5.884575 47 H 6.781885 10.856884 14.516519 8.491917 9.724560 48 H 7.107949 9.841366 12.363927 6.144499 8.017932 6 7 8 9 10 6 N 0.000000 7 N 5.128737 0.000000 8 N 6.977041 2.255001 0.000000 9 N 7.611965 10.690214 12.759013 0.000000 10 C 3.201964 2.981204 4.423805 10.330198 0.000000 11 C 2.490947 4.471820 5.864109 10.044599 1.558469 12 C 3.546707 2.429836 3.603241 10.344915 1.548969 13 C 4.651238 3.361897 4.202528 11.776976 1.536031 14 C 3.033982 5.406782 6.925943 10.125898 2.553598 15 C 1.297101 4.929664 6.486093 8.868927 2.546649 16 C 5.508863 4.202355 4.384151 12.882428 2.574553 17 C 5.474618 3.648206 4.514187 12.164869 2.548105 18 C 1.379164 6.025042 7.798674 6.864969 4.409793 19 C 6.841735 5.097186 4.855256 14.181120 3.864371 20 C 6.814162 4.638025 4.972153 13.521358 3.842374 21 C 6.045307 2.199915 1.323249 12.291630 3.533649 22 C 2.313953 6.501253 7.981577 7.766925 4.790925 23 C 7.380040 5.253976 5.111452 14.447221 4.328620 24 C 2.457776 6.734908 8.664307 5.389478 5.513587 25 C 6.438927 1.321936 1.355270 11.794775 4.084963 26 C 3.735785 7.970107 9.815250 4.831765 6.816728 27 C 2.840067 6.456478 8.559978 4.832804 5.542888 28 C 4.873354 8.815442 10.740481 3.509203 7.909207 29 C 4.222727 7.468946 9.602281 3.510192 6.836650 30 C 5.068971 8.593029 10.644353 2.595228 7.918863 31 C 6.470232 9.723271 11.790248 1.159907 9.240136 32 H 3.327753 4.961740 5.978095 10.939367 2.141034 33 H 2.958247 2.719628 4.199308 9.357984 2.164170 34 H 3.984451 3.304806 3.917194 10.987622 2.197615 35 H 2.806609 5.333235 7.109626 9.343537 2.828949 36 H 4.067816 5.511714 6.830692 11.088641 2.770945 37 H 3.275242 6.411638 7.883537 10.194033 3.500335 38 H 3.767267 1.994492 4.084698 9.645562 1.934833 39 H 5.244907 3.546471 4.833621 11.460764 2.712245 40 H 7.577521 5.918602 5.380264 15.024140 4.726070 41 H 7.553706 5.223312 5.576282 13.927935 4.711129 42 H 6.370269 3.227705 2.152409 12.887316 3.924273 43 H 3.356420 7.349215 8.728610 7.731817 5.807153 44 H 7.161119 2.101088 2.150113 11.994153 4.924058 45 H 4.090990 8.427707 10.126015 5.633786 7.124792 46 H 2.470224 5.641624 7.811862 5.650900 4.739276 47 H 5.836338 9.796611 11.662069 3.491278 8.897555 48 H 4.855123 7.552899 9.740825 3.492707 7.149179 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507427 2.898747 3.870190 2.494990 0.000000 16 C 3.168595 3.087737 1.393788 3.843085 4.491973 17 C 3.564822 3.640095 1.394835 3.625704 4.911124 18 C 3.672512 4.406938 5.888871 4.292922 2.217589 19 C 4.448669 4.387790 2.448884 4.865595 5.831363 20 C 4.742546 4.799646 2.438428 4.687726 6.166935 21 C 4.829149 2.528577 3.455769 6.032742 5.411963 22 C 3.915522 4.547908 6.180644 4.770626 2.436396 23 C 5.075025 5.074525 2.792690 5.195460 6.528464 24 C 4.940210 5.517312 7.019177 5.351677 3.585572 25 C 5.612380 3.474717 4.082230 6.531047 6.171323 26 C 6.159805 6.697091 8.324829 6.588091 4.722601 27 C 5.223604 5.702419 7.005771 5.439344 4.124994 28 C 7.353193 7.809730 9.421959 7.673071 5.972284 29 C 6.584908 6.972165 8.273890 6.707100 5.509739 30 C 7.536856 7.930419 9.400784 7.725811 6.302170 31 C 8.917547 9.253726 10.702344 9.039766 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110414 33 H 2.842458 1.091674 3.462273 4.182330 2.623354 34 H 2.745627 1.089025 2.864091 4.224504 3.068253 35 H 2.166967 4.188970 3.543388 1.090504 2.754196 36 H 2.171127 4.245857 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224086 2.423407 2.714983 3.778764 3.754285 39 H 3.750648 3.881734 2.129997 3.627288 4.936285 40 H 5.162455 5.067563 3.424270 5.647804 6.474509 41 H 5.623017 5.708155 3.422477 5.388863 7.022413 42 H 4.986645 2.864444 3.751607 6.271704 5.565987 43 H 4.950511 5.418676 7.180147 5.814017 3.496090 44 H 6.467819 4.457815 4.880312 7.254513 7.021397 45 H 6.338985 6.915974 8.606228 6.862047 4.846491 46 H 4.579269 5.054746 6.143933 4.723298 3.723811 47 H 8.289083 8.735974 10.413625 8.629528 6.866354 48 H 7.051656 7.371349 8.509329 7.061026 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629246 6.795504 0.000000 19 C 1.383825 2.782930 7.990963 0.000000 20 C 2.755983 1.390652 8.134267 2.424456 0.000000 21 C 3.507459 4.150157 6.834339 4.228050 4.783243 22 C 6.653988 7.279245 1.367493 8.009147 8.549081 23 C 2.365001 2.384211 8.634185 1.386009 1.384998 24 C 7.898612 7.768188 1.475716 9.252261 9.141072 25 C 4.679812 4.176719 7.309224 5.291829 4.839215 26 C 9.122438 9.132777 2.510165 10.487808 10.500057 27 C 8.070545 7.526623 2.483628 9.377274 8.904929 28 C 10.311103 10.121016 3.780564 11.669240 11.501237 29 C 9.388949 8.691855 3.763269 10.677504 10.058571 30 C 10.432008 9.925683 4.269777 11.756983 11.303111 31 C 11.779541 11.144937 5.705075 13.089527 12.511938 32 H 2.752657 3.847530 4.310250 3.981532 4.817565 33 H 4.137882 4.472837 3.614571 5.461301 5.724957 34 H 2.924109 4.162140 4.691542 4.203931 5.160132 35 H 4.569082 3.833386 4.108224 5.591194 4.990709 36 H 3.382834 3.002412 5.356058 4.169256 3.852651 37 H 4.562538 4.628510 4.322257 5.530375 5.582844 38 H 3.997692 2.875666 4.910830 5.046245 4.189735 39 H 3.350407 1.082991 6.585574 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839016 2.163344 8.900938 3.399592 1.083106 42 H 3.408167 4.635772 7.084771 4.055928 5.149441 43 H 7.571044 8.316345 2.212136 8.915896 9.573277 44 H 5.564350 4.715905 8.036181 6.059605 5.269594 45 H 9.261016 9.534269 2.740454 10.626897 10.874314 46 H 7.292801 6.555254 2.672249 8.557425 7.925257 47 H 11.250925 11.156296 4.655166 12.616692 12.534224 48 H 9.713902 8.762299 4.630496 10.948653 10.096765 21 22 23 24 25 21 C 0.000000 22 C 6.883706 0.000000 23 C 4.794002 8.842635 0.000000 24 C 7.836876 2.538235 9.782012 0.000000 25 C 2.090758 7.714250 5.337672 8.011742 0.000000 26 C 8.962177 3.032473 11.089381 1.400409 9.214395 27 C 7.904717 3.763391 9.719254 1.400180 7.717647 28 C 9.991533 4.412567 12.187458 2.421603 10.032071 29 C 9.051501 4.946517 10.949334 2.421763 8.671584 30 C 10.032825 5.208664 12.125510 2.794252 9.786966 31 C 11.264240 6.620027 13.397086 4.229572 10.866743 32 H 4.832402 4.221651 4.844490 5.693785 5.970321 33 H 3.239832 3.839529 6.111257 4.610068 3.884117 34 H 2.644987 4.512848 5.148840 5.949061 4.135965 35 H 6.342226 4.879190 5.738603 4.915911 6.512686 36 H 6.020583 5.792042 4.340024 6.411950 6.495234 37 H 6.910549 4.657964 5.956826 5.393575 7.551835 38 H 3.706191 5.655073 5.089519 5.584774 3.186867 39 H 4.601351 7.259730 3.369525 7.387637 4.190769 40 H 4.716424 8.514390 2.161246 9.971967 6.020277 41 H 5.589523 9.419019 2.144021 9.810764 5.315696 42 H 1.080335 6.930144 4.875678 8.206651 3.150129 43 H 7.622442 1.079864 9.812709 2.942942 8.518566 44 H 3.134926 8.552259 5.900748 8.602891 1.080376 45 H 9.178657 2.745585 11.343456 2.162023 9.655655 46 H 7.215172 4.024581 8.804353 2.146265 6.909228 47 H 10.891830 5.076199 13.183327 3.404404 10.994605 48 H 9.318687 5.884791 11.090321 3.404816 8.700626 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147609 8.073925 7.526061 8.390387 33 H 5.750858 4.818669 6.824201 6.056581 6.956080 34 H 7.015386 6.353335 8.221922 7.662941 8.507978 35 H 6.210141 4.757981 7.160897 5.938419 7.045226 36 H 7.669191 6.419525 8.737476 7.657893 8.733903 37 H 6.493509 5.652999 7.607510 6.899651 7.786023 38 H 6.944148 5.172021 7.784600 6.247419 7.483160 39 H 8.780637 6.968190 9.661160 8.040796 9.333597 40 H 11.149551 10.204509 12.379701 11.531974 12.556085 41 H 11.192482 9.447356 12.120979 10.522440 11.817575 42 H 9.263671 8.440701 10.375384 9.645258 10.549514 43 H 2.930449 4.299408 4.259051 5.300292 5.283868 44 H 9.809160 8.158350 10.519491 8.993058 10.147529 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270103 3.313880 0.000000 34 H 9.872074 2.594751 1.778499 0.000000 35 H 8.294566 3.058488 4.278968 4.728823 0.000000 36 H 10.021415 2.493458 4.742650 4.532192 1.775994 37 H 9.104958 2.475120 4.897094 4.856678 1.774472 38 H 8.649690 4.034890 2.569638 3.478564 3.478435 39 H 10.483928 4.302093 4.508546 4.618772 3.515512 40 H 13.915317 4.512840 6.141358 4.679006 6.467937 41 H 12.962892 5.792880 6.572446 6.160343 5.545472 42 H 11.829271 4.755469 3.633469 2.541233 6.740816 43 H 6.623974 5.157246 4.670338 5.287203 5.937296 44 H 11.132009 6.907466 4.774193 5.187606 7.119977 45 H 4.583852 6.829566 6.007271 7.069182 6.643087 46 H 4.598123 5.586616 4.273012 5.818169 3.955058 47 H 2.675286 8.948477 7.739498 9.080411 8.161411 48 H 2.675750 8.057727 6.506836 8.165990 6.183262 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143435 4.684436 2.397756 0.000000 40 H 4.979173 6.186107 6.023262 4.948233 0.000000 41 H 4.515210 6.282276 4.737428 2.494679 4.297680 42 H 6.246850 7.042604 4.523121 5.258048 4.312475 43 H 6.830861 5.624796 6.643525 8.317701 9.353754 44 H 7.182740 8.308140 3.710950 4.566128 6.818819 45 H 7.950113 6.656909 7.497079 9.292683 11.200924 46 H 5.626375 5.096781 4.213043 5.940914 9.436925 47 H 9.706078 8.494158 8.831118 10.722184 13.289946 48 H 7.927407 7.346675 6.302191 8.005872 11.860376 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462233 7.600884 0.000000 44 H 5.546884 4.165933 9.359545 0.000000 45 H 11.636216 9.358142 2.296380 10.332083 0.000000 46 H 8.423840 7.820346 4.765307 7.320055 4.294493 47 H 13.174190 11.229120 4.716392 11.492163 2.455404 48 H 10.457880 10.006141 6.316228 8.898846 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833508 0.0627594 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2711147994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2289867180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000497 -0.000003139 -0.000002081 2 9 0.000000374 -0.000002099 -0.000000424 3 9 -0.000000218 0.000001773 0.000000339 4 8 -0.000000277 0.000001531 0.000000595 5 7 0.000000078 -0.000000641 0.000003133 6 7 -0.000000075 -0.000000417 -0.000001481 7 7 0.000000073 0.000000530 0.000003579 8 7 0.000000183 -0.000000888 0.000005329 9 7 -0.000000256 0.000001708 -0.000000313 10 6 -0.000000005 0.000000145 0.000000120 11 6 0.000000035 -0.000000337 -0.000001719 12 6 0.000000220 -0.000001287 0.000001396 13 6 0.000000026 0.000000614 0.000000234 14 6 -0.000000183 0.000001084 -0.000002776 15 6 0.000000247 -0.000001130 -0.000001661 16 6 -0.000000073 -0.000000605 -0.000000084 17 6 -0.000000332 0.000002154 0.000000443 18 6 0.000000158 -0.000001354 -0.000001722 19 6 0.000000106 -0.000000211 -0.000000069 20 6 -0.000000490 0.000002591 0.000000542 21 6 0.000000168 -0.000001520 0.000003789 22 6 0.000000391 -0.000002904 -0.000001789 23 6 -0.000000257 0.000001371 0.000000227 24 6 0.000000233 -0.000000695 -0.000001268 25 6 0.000000035 0.000000523 0.000004822 26 6 0.000000141 -0.000001577 -0.000001748 27 6 -0.000000125 0.000000827 -0.000000622 28 6 0.000000100 -0.000000967 -0.000001449 29 6 -0.000000176 0.000001514 -0.000000492 30 6 -0.000000191 0.000000570 -0.000000848 31 6 -0.000000209 0.000001367 -0.000000641 32 1 0.000000122 -0.000001272 -0.000001986 33 1 0.000000224 -0.000001335 0.000001410 34 1 0.000000441 -0.000002301 0.000000951 35 1 -0.000000374 0.000001964 -0.000002444 36 1 -0.000000304 0.000001571 -0.000002798 37 1 -0.000000166 0.000000647 -0.000004024 38 1 -0.000000246 0.000001612 0.000001710 39 1 -0.000000484 0.000003117 0.000000647 40 1 0.000000182 -0.000001120 -0.000000296 41 1 -0.000000578 0.000003818 0.000000770 42 1 0.000000564 -0.000002592 0.000003229 43 1 0.000000591 -0.000003947 -0.000002018 44 1 -0.000000142 0.000001492 0.000005859 45 1 0.000000403 -0.000002680 -0.000002299 46 1 -0.000000279 0.000001486 -0.000000383 47 1 0.000000255 -0.000001588 -0.000001805 48 1 -0.000000403 0.000002600 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001625 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 0.000000079 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 110 185 DE= 7.87D-11 DEPred=-4.85D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00326 0.00430 0.00490 0.00504 Eigenvalues --- 0.00716 0.01102 0.01270 0.01511 0.01625 Eigenvalues --- 0.01858 0.01969 0.02019 0.02101 0.02133 Eigenvalues --- 0.02151 0.02178 0.02196 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02258 0.02280 Eigenvalues --- 0.02286 0.02292 0.02320 0.02435 0.02508 Eigenvalues --- 0.02557 0.02774 0.03677 0.04146 0.04499 Eigenvalues --- 0.05005 0.05304 0.05498 0.05619 0.05659 Eigenvalues --- 0.05742 0.05997 0.06598 0.06994 0.07129 Eigenvalues --- 0.07878 0.08663 0.09043 0.09349 0.12652 Eigenvalues --- 0.14617 0.15357 0.15443 0.15900 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16037 0.16164 0.16177 0.16439 0.17222 Eigenvalues --- 0.18172 0.19976 0.22028 0.22128 0.22557 Eigenvalues --- 0.22986 0.23093 0.23287 0.24094 0.24265 Eigenvalues --- 0.24602 0.24888 0.24966 0.25225 0.25299 Eigenvalues --- 0.25937 0.26031 0.26763 0.27573 0.28295 Eigenvalues --- 0.29264 0.29724 0.30796 0.31386 0.32307 Eigenvalues --- 0.33091 0.33776 0.34294 0.34526 0.34540 Eigenvalues --- 0.34669 0.34752 0.34864 0.35292 0.35456 Eigenvalues --- 0.35499 0.35535 0.35606 0.35679 0.35728 Eigenvalues --- 0.35768 0.36004 0.36186 0.36369 0.36572 Eigenvalues --- 0.36758 0.40871 0.42167 0.42714 0.43220 Eigenvalues --- 0.43627 0.44279 0.44955 0.46101 0.46771 Eigenvalues --- 0.46950 0.47635 0.47662 0.47907 0.48509 Eigenvalues --- 0.48608 0.49448 0.49818 0.50972 0.52366 Eigenvalues --- 0.52647 0.53721 0.55325 0.56494 0.61376 Eigenvalues --- 0.65477 0.65985 1.29094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.61832016D-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= 2.95644934D-03 Quartic linear search produced a step of -0.84131. Iteration 1 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 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0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000049 0.000004 NO Predicted change in Energy=-3.564612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705549 2.595683 2 9 0 -3.549862 -0.990108 1.769176 3 9 0 -6.992511 -0.954769 -1.395880 4 8 0 -0.814897 0.233591 -1.268217 5 7 0 -2.115209 2.018407 0.699888 6 7 0 1.554679 -1.054369 0.250362 7 7 0 -1.846374 2.725106 -0.422570 8 7 0 -3.654791 3.571705 0.625252 9 7 0 8.629472 0.996647 -1.668663 10 6 0 -1.513364 -0.223583 -0.136427 11 6 0 -0.879283 -1.582881 0.286743 12 6 0 -1.363343 0.816524 1.001544 13 6 0 -2.998601 -0.432832 -0.467602 14 6 0 -0.818256 -2.562416 -0.889780 15 6 0 0.488377 -1.411246 0.896976 16 6 0 -3.943183 -0.800820 0.488952 17 6 0 -3.470805 -0.251733 -1.767522 18 6 0 2.657450 -0.985980 1.075777 19 6 0 -5.286572 -0.982304 0.210851 20 6 0 -4.810223 -0.423505 -2.099738 21 6 0 -3.199255 2.529242 1.301081 22 6 0 2.415493 -1.303208 2.383776 23 6 0 -5.696061 -0.785854 -1.098632 24 6 0 3.952190 -0.574310 0.499656 25 6 0 -2.796600 3.644118 -0.421181 26 6 0 5.150544 -0.725521 1.208339 27 6 0 3.987685 -0.017246 -0.784448 28 6 0 6.355410 -0.321159 0.656533 29 6 0 5.187286 0.388609 -1.347574 30 6 0 6.376824 0.239191 -0.626050 31 6 0 7.622630 0.657859 -1.202965 32 1 0 -1.531815 -1.999892 1.058738 33 1 0 -0.308638 1.079689 1.102020 34 1 0 -1.729302 0.428593 1.951049 35 1 0 -0.158120 -2.178141 -1.668080 36 1 0 -1.813817 -2.714001 -1.313571 37 1 0 -0.436530 -3.528287 -0.550788 38 1 0 -1.009724 1.181060 -1.368052 39 1 0 -2.757254 0.025015 -2.533762 40 1 0 -5.983816 -1.264651 0.989174 41 1 0 -5.164378 -0.280506 -3.113269 42 1 0 -3.607906 2.119702 2.213444 43 1 0 3.100204 -1.310108 3.218779 44 1 0 -2.865130 4.390447 -1.199326 45 1 0 5.151559 -1.173634 2.195730 46 1 0 3.060952 0.095234 -1.334426 47 1 0 7.278858 -0.442953 1.210992 48 1 0 5.206600 0.821643 -2.341215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601461 4.266524 6.292171 0.000000 5 N 5.072916 3.500396 6.084414 2.958008 0.000000 6 N 2.560173 5.326093 8.704854 3.095127 4.807504 7 N 5.961457 4.637719 6.400901 2.826077 1.353369 8 N 7.157600 4.704223 5.976146 4.774225 2.188291 9 N 9.348759 12.810235 15.745755 9.483603 11.049986 10 C 3.851414 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111427 6.371601 2.391990 3.829814 12 C 3.662646 2.938375 6.369667 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921318 4.123575 6.400163 2.821503 5.019269 15 C 1.745436 4.152766 7.837681 3.015305 4.310454 16 C 5.233185 1.352592 3.588132 3.734142 3.366604 17 C 6.249747 3.613817 3.610372 2.745668 3.616530 18 C 2.534640 6.245923 9.961516 4.363353 5.652071 19 C 6.540923 2.333366 2.343623 4.864352 4.393287 20 C 7.397918 4.108290 2.353728 4.133502 4.589547 21 C 5.940799 3.567613 5.813839 4.190044 1.340725 22 C 1.715843 6.005101 10.144839 5.112164 5.864798 23 C 7.495832 3.587787 1.340772 4.989368 4.890916 24 C 3.982047 7.620063 11.114148 5.148126 6.601182 25 C 7.097672 5.180842 6.301227 4.034392 2.089026 26 C 4.706723 8.722477 12.421283 6.529908 7.783240 27 C 4.968614 8.017610 11.037097 4.833399 6.602458 28 C 6.080643 9.989990 13.519647 7.444845 8.787880 29 C 6.287030 9.378313 12.253753 6.004709 7.757240 30 C 6.760104 10.285299 13.444601 7.220336 8.777148 31 C 8.191296 11.677928 14.705105 8.448439 10.014861 32 H 2.775942 2.365777 6.077552 3.304108 4.076253 33 H 3.336572 3.903164 7.419749 2.567139 2.075234 34 H 3.342415 2.315218 6.388818 3.352288 2.059572 35 H 4.387232 4.972933 6.948355 2.531343 5.200815 36 H 4.788418 3.935606 5.469968 3.112587 5.151751 37 H 3.828412 4.638687 7.093522 3.848323 5.928572 38 H 5.213365 4.583500 6.352660 0.972432 2.489904 39 H 6.456330 4.491545 4.493568 2.327630 3.852574 40 H 6.947507 2.570585 2.608060 5.835945 5.082152 41 H 8.350631 5.191191 2.597330 4.752526 5.396536 42 H 5.819451 3.141920 5.825388 4.845645 2.128205 43 H 2.452852 6.813746 11.103344 6.151760 6.680146 44 H 8.044383 6.183141 6.756126 4.635478 3.129852 45 H 4.440706 8.713803 12.665938 7.041151 8.076669 46 H 4.896768 7.383304 10.108333 3.878883 5.884698 47 H 6.781883 10.856893 14.516532 8.491940 9.724608 48 H 7.107952 9.841411 12.363963 6.144555 8.018069 6 7 8 9 10 6 N 0.000000 7 N 5.128785 0.000000 8 N 6.977082 2.255001 0.000000 9 N 7.611966 10.690355 12.759157 0.000000 10 C 3.201983 2.981198 4.423807 10.330239 0.000000 11 C 2.490947 4.471817 5.864110 10.044601 1.558469 12 C 3.546740 2.429837 3.603241 10.344989 1.548969 13 C 4.651251 3.361879 4.202527 11.777013 1.536031 14 C 3.033965 5.406774 6.925943 10.125865 2.553597 15 C 1.297101 4.929672 6.486098 8.868928 2.546651 16 C 5.508874 4.202337 4.384144 12.882463 2.574553 17 C 5.474629 3.648183 4.514188 12.164906 2.548105 18 C 1.379164 6.025085 7.798708 6.864970 4.409805 19 C 6.841745 5.097163 4.855248 14.181153 3.864370 20 C 6.814172 4.638000 4.972152 13.521393 3.842374 21 C 6.045343 2.199915 1.323249 12.291746 3.533653 22 C 2.313953 6.501262 7.981574 7.766925 4.790922 23 C 7.380049 5.253950 5.111446 14.447255 4.328620 24 C 2.457777 6.734983 8.664374 5.389479 5.513610 25 C 6.438974 1.321936 1.355270 11.794934 4.084959 26 C 3.735787 7.970167 9.815297 4.831764 6.816744 27 C 2.840066 6.456602 8.560097 4.832805 5.542928 28 C 4.873356 8.815524 10.740554 3.509203 7.909230 29 C 4.222727 7.469085 9.602420 3.510193 6.836693 30 C 5.068972 8.593146 10.644468 2.595228 7.918898 31 C 6.470233 9.723403 11.790381 1.159907 9.240174 32 H 3.327751 4.961736 5.978095 10.939365 2.141035 33 H 2.958289 2.719634 4.199308 9.358066 2.164170 34 H 3.984475 3.304807 3.917192 10.987684 2.197616 35 H 2.806592 5.333229 7.109627 9.343503 2.828948 36 H 4.067804 5.511700 6.830690 11.088611 2.770943 37 H 3.275214 6.411632 7.883537 10.193973 3.500334 38 H 3.767302 1.994492 4.084706 9.645645 1.934832 39 H 5.244919 3.546452 4.833626 11.460803 2.712246 40 H 7.577530 5.918581 5.380254 15.024172 4.726070 41 H 7.553715 5.223286 5.576282 13.927969 4.711129 42 H 6.370298 3.227705 2.152409 12.887413 3.924280 43 H 3.356420 7.349219 8.728599 7.731818 5.807147 44 H 7.161168 2.101088 2.150113 11.994334 4.924053 45 H 4.090994 8.427737 10.126028 5.633785 7.124798 46 H 2.470222 5.641769 7.812003 5.650901 4.739326 47 H 5.836340 9.796682 11.662128 3.491278 8.897574 48 H 4.855123 7.553066 9.740996 3.492708 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168594 3.087738 1.393788 3.843084 4.491973 17 C 3.564821 3.640095 1.394835 3.625701 4.911124 18 C 3.672512 4.406962 5.888880 4.292912 2.217589 19 C 4.448668 4.387791 2.448884 4.865593 5.831363 20 C 4.742546 4.799647 2.438428 4.687723 6.166935 21 C 4.829152 2.528576 3.455776 6.032745 5.411966 22 C 3.915522 4.547904 6.180641 4.770629 2.436396 23 C 5.075024 5.074525 2.792690 5.195458 6.528464 24 C 4.940211 5.517355 7.019195 5.351659 3.585572 25 C 5.612378 3.474718 4.082215 6.531041 6.171330 26 C 6.159806 6.697118 8.324843 6.588084 4.722602 27 C 5.223605 5.702494 7.005804 5.439306 4.124995 28 C 7.353195 7.809770 9.421978 7.673057 5.972285 29 C 6.584909 6.972246 8.273927 6.707060 5.509740 30 C 7.536858 7.930483 9.400814 7.725783 6.302171 31 C 8.917548 9.253796 10.702378 9.039735 7.719360 32 H 1.093468 2.822030 2.633790 2.149959 2.110413 33 H 2.842462 1.091674 3.462273 4.182332 2.623362 34 H 2.745628 1.089025 2.864096 4.224506 3.068253 35 H 2.166967 4.188970 3.543386 1.090504 2.754196 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423410 2.714975 3.778759 3.754291 39 H 3.750648 3.881734 2.129997 3.627284 4.936286 40 H 5.162454 5.067564 3.424270 5.647802 6.474509 41 H 5.623016 5.708155 3.422477 5.388859 7.022412 42 H 4.986650 2.864443 3.751625 6.271712 5.565986 43 H 4.950511 5.418667 7.180142 5.814023 3.496090 44 H 6.467816 4.457815 4.880293 7.254503 7.021405 45 H 6.338988 6.915978 8.606232 6.862053 4.846493 46 H 4.579270 5.054839 6.143974 4.723247 3.723812 47 H 8.289085 8.736005 10.413642 8.629519 6.866355 48 H 7.051657 7.371445 8.509374 7.060977 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507463 4.150167 6.834365 4.228055 4.783253 22 C 6.653985 7.279243 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898629 7.768205 1.475717 9.252275 9.141088 25 C 4.679794 4.176702 7.309266 5.291806 4.839193 26 C 9.122448 9.132791 2.510165 10.487817 10.500070 27 C 8.070576 7.526652 2.483628 9.377303 8.904955 28 C 10.311119 10.121036 3.780564 11.669255 11.501255 29 C 9.388985 8.691890 3.763269 10.677537 10.058602 30 C 10.432037 9.925712 4.269777 11.757009 11.303139 31 C 11.779573 11.144971 5.705075 13.089557 12.511969 32 H 2.752658 3.847530 4.310249 3.981532 4.817565 33 H 4.137883 4.472835 3.614603 5.461302 5.724955 34 H 2.924116 4.162144 4.691557 4.203938 5.160138 35 H 4.569081 3.833382 4.108215 5.591192 4.990706 36 H 3.382832 3.002407 5.356050 4.169253 3.852646 37 H 4.562537 4.628506 4.322239 5.530373 5.582840 38 H 3.997686 2.875656 4.910858 5.046238 4.189725 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408186 4.635794 7.084789 4.055951 5.149467 43 H 7.571039 8.316340 2.212137 8.915891 9.573273 44 H 5.564327 4.715880 8.036228 6.059574 5.269560 45 H 9.261016 9.534277 2.740454 10.626897 10.874320 46 H 7.292840 6.555289 2.672249 8.557460 7.925288 47 H 11.250938 11.156315 4.655166 12.616703 12.534240 48 H 9.713946 8.762341 4.630496 10.948695 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794010 8.842632 0.000000 24 C 7.836931 2.538235 9.782026 0.000000 25 C 2.090758 7.714256 5.337647 8.011820 0.000000 26 C 8.962211 3.032470 11.089391 1.400410 9.214455 27 C 7.904818 3.763393 9.719281 1.400180 7.717777 28 C 9.991589 4.412566 12.187474 2.421603 10.032158 29 C 9.051617 4.946519 10.949365 2.421763 8.671735 30 C 10.032918 5.208664 12.125536 2.794252 9.787094 31 C 11.264347 6.620028 13.397116 4.229573 10.866889 32 H 4.832405 4.221651 4.844490 5.693783 5.970318 33 H 3.239830 3.839529 6.111256 4.610121 3.884121 34 H 2.644985 4.512839 5.148847 5.949093 4.135965 35 H 6.342230 4.879194 5.738600 4.915893 6.512683 36 H 6.020586 5.792044 4.340020 6.411935 6.495222 37 H 6.910552 4.657970 5.956823 5.393541 7.551829 38 H 3.706199 5.655078 5.089509 5.584823 3.186871 39 H 4.601363 7.259729 3.369525 7.387656 4.190758 40 H 4.716427 8.514387 2.161245 9.971981 6.020254 41 H 5.589534 9.419017 2.144021 9.810779 5.315674 42 H 1.080335 6.930127 4.875705 8.206693 3.150129 43 H 7.622425 1.079864 9.812705 2.942942 8.518567 44 H 3.134926 8.552269 5.900713 8.602977 1.080376 45 H 9.178659 2.745579 11.343459 2.162023 9.655683 46 H 7.215295 4.024585 8.804385 2.146265 6.909379 47 H 10.891873 5.076197 13.183341 3.404404 10.994680 48 H 9.318831 5.884794 11.090360 3.404816 8.700811 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750892 4.818757 6.824249 6.056673 6.956153 34 H 7.015402 6.353397 8.221950 7.663009 8.508030 35 H 6.210137 4.757938 7.160885 5.938375 7.045197 36 H 7.669185 6.419493 8.737464 7.657858 8.733878 37 H 6.493491 5.652936 7.607480 6.899584 7.785972 38 H 6.944187 5.172101 7.784652 6.247506 7.483232 39 H 8.780654 6.968220 9.661184 8.040831 9.333628 40 H 11.149558 10.204537 12.379714 11.532007 12.556110 41 H 11.192495 9.447380 12.120998 10.522469 11.817601 42 H 9.263691 8.440788 10.375425 9.645358 10.549591 43 H 2.930445 4.299412 4.259049 5.300296 5.283869 44 H 9.809231 8.158490 10.519592 8.993225 10.147674 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270182 3.313887 0.000000 34 H 9.872132 2.594756 1.778499 0.000000 35 H 8.294534 3.058488 4.278968 4.728823 0.000000 36 H 10.021387 2.493458 4.742650 4.532195 1.775994 37 H 9.104901 2.475119 4.897098 4.856680 1.774472 38 H 8.649770 4.034891 2.569640 3.478567 3.478430 39 H 10.483964 4.302093 4.508543 4.618776 3.515509 40 H 13.915347 4.512840 6.141360 4.679014 6.467936 41 H 12.962923 5.792879 6.572443 6.160349 5.545468 42 H 11.829360 4.755475 3.633463 2.541230 6.740823 43 H 6.623976 5.157245 4.670332 5.287187 5.937302 44 H 11.132175 6.907461 4.774198 5.187606 7.119971 45 H 4.583851 6.829563 6.007281 7.069176 6.643098 46 H 4.598123 5.586617 4.273120 5.818247 3.954994 47 H 2.675286 8.948474 7.739535 9.080430 8.161407 48 H 2.675750 8.057727 6.506943 8.166073 6.183205 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977567 4.813982 0.000000 39 H 3.143430 4.684432 2.397745 0.000000 40 H 4.979171 6.186106 6.023255 4.948233 0.000000 41 H 4.515205 6.282272 4.737417 2.494678 4.297680 42 H 6.246861 7.042611 4.523130 5.258068 4.312496 43 H 6.830865 5.624806 6.643527 8.317698 9.353749 44 H 7.182722 8.308131 3.710952 4.566109 6.818787 45 H 7.950119 6.656913 7.497102 9.292695 11.200921 46 H 5.626331 5.096702 4.213140 5.940947 9.436960 47 H 9.706070 8.494137 8.831164 10.722206 13.289954 48 H 7.927363 7.346594 6.302293 8.005914 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046278 0.000000 43 H 10.462229 7.600857 0.000000 44 H 5.546849 4.165933 9.359551 0.000000 45 H 11.636224 9.358130 2.296369 10.332120 0.000000 46 H 8.423866 7.820455 4.765313 7.320216 4.294493 47 H 13.174208 11.229146 4.716388 11.492253 2.455403 48 H 10.457915 10.006267 6.316233 8.899050 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695751203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274470552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= -0.000000 0.000005 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000002 -0.000002 0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1651 1499. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2610 2156. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003274 -0.000002071 2 9 0.000000341 -0.000002117 -0.000000440 3 9 -0.000000270 0.000001782 0.000000299 4 8 -0.000000305 0.000001567 0.000000463 5 7 -0.000000082 -0.000000758 0.000002986 6 7 -0.000000102 -0.000000291 -0.000001442 7 7 0.000000179 0.000000618 0.000003611 8 7 0.000000170 -0.000000906 0.000005227 9 7 -0.000000249 0.000001743 -0.000000363 10 6 0.000000002 0.000000170 0.000000069 11 6 0.000000066 -0.000000334 -0.000001643 12 6 0.000000278 -0.000001262 0.000001324 13 6 -0.000000088 0.000000581 0.000000333 14 6 -0.000000191 0.000000928 -0.000002788 15 6 0.000000258 -0.000001234 -0.000001746 16 6 0.000000078 -0.000000478 -0.000000039 17 6 -0.000000420 0.000002121 0.000000340 18 6 0.000000231 -0.000001450 -0.000001592 19 6 -0.000000009 -0.000000213 -0.000000138 20 6 -0.000000394 0.000002602 0.000000528 21 6 0.000000238 -0.000001494 0.000003824 22 6 0.000000357 -0.000002747 -0.000001814 23 6 -0.000000196 0.000001343 0.000000344 24 6 0.000000158 -0.000000677 -0.000001284 25 6 0.000000056 0.000000482 0.000004956 26 6 0.000000203 -0.000001629 -0.000001784 27 6 -0.000000147 0.000000955 -0.000000652 28 6 0.000000086 -0.000000873 -0.000001515 29 6 -0.000000130 0.000001452 -0.000000424 30 6 -0.000000080 0.000000580 -0.000000889 31 6 -0.000000341 0.000001319 -0.000000523 32 1 0.000000125 -0.000001138 -0.000001955 33 1 0.000000267 -0.000001373 0.000001447 34 1 0.000000379 -0.000002311 0.000000949 35 1 -0.000000378 0.000001957 -0.000002429 36 1 -0.000000302 0.000001575 -0.000002788 37 1 -0.000000172 0.000000638 -0.000004029 38 1 -0.000000186 0.000001668 0.000001761 39 1 -0.000000453 0.000003112 0.000000677 40 1 0.000000203 -0.000001118 -0.000000267 41 1 -0.000000602 0.000003808 0.000000774 42 1 0.000000490 -0.000002597 0.000003254 43 1 0.000000595 -0.000003938 -0.000002053 44 1 -0.000000139 0.000001477 0.000005896 45 1 0.000000405 -0.000002725 -0.000002298 46 1 -0.000000266 0.000001460 -0.000000389 47 1 0.000000239 -0.000001604 -0.000001809 48 1 -0.000000419 0.000002603 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005896 RMS 0.000001626 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 0.000000066 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 110 186 DE= -6.28D-11 DEPred=-3.56D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00297 0.00325 0.00435 0.00457 0.00506 Eigenvalues --- 0.00712 0.01102 0.01269 0.01512 0.01620 Eigenvalues --- 0.01858 0.01969 0.02023 0.02101 0.02136 Eigenvalues --- 0.02151 0.02178 0.02197 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02258 0.02280 Eigenvalues --- 0.02286 0.02291 0.02320 0.02438 0.02509 Eigenvalues --- 0.02557 0.02773 0.03678 0.04145 0.04550 Eigenvalues --- 0.05005 0.05304 0.05507 0.05619 0.05661 Eigenvalues --- 0.05749 0.05998 0.06606 0.06990 0.07135 Eigenvalues --- 0.07892 0.08696 0.09041 0.09350 0.12645 Eigenvalues --- 0.14619 0.15359 0.15460 0.15903 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16037 0.16169 0.16177 0.16443 0.17222 Eigenvalues --- 0.18172 0.19996 0.22027 0.22128 0.22615 Eigenvalues --- 0.23005 0.23096 0.23291 0.24094 0.24275 Eigenvalues --- 0.24605 0.24888 0.24969 0.25230 0.25313 Eigenvalues --- 0.25941 0.26048 0.26763 0.27575 0.28323 Eigenvalues --- 0.29259 0.29729 0.30839 0.31427 0.32315 Eigenvalues --- 0.33118 0.33786 0.34349 0.34526 0.34540 Eigenvalues --- 0.34668 0.34766 0.34850 0.35294 0.35475 Eigenvalues --- 0.35499 0.35537 0.35625 0.35685 0.35738 Eigenvalues --- 0.35794 0.36055 0.36294 0.36391 0.36584 Eigenvalues --- 0.37129 0.40882 0.42165 0.42714 0.43217 Eigenvalues --- 0.43625 0.44355 0.45425 0.46106 0.46796 Eigenvalues --- 0.46957 0.47660 0.47687 0.47946 0.48507 Eigenvalues --- 0.49034 0.49459 0.49826 0.51209 0.52372 Eigenvalues --- 0.52645 0.53787 0.55364 0.56593 0.61459 Eigenvalues --- 0.65513 0.65997 1.29214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.50600296D-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= 2.97480023D-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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 -0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35832 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00000 -0.00000 -1.02875 D11 1.05701 -0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 -0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97176 -0.00000 0.00000 -0.00001 -0.00001 1.97175 D14 -2.22566 -0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16197 -0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00001 0.00001 -3.02862 D19 0.11914 -0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00001 -0.00001 -0.91780 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 0.00000 -0.00000 -0.00000 -2.98440 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98849 D34 -0.81768 -0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22810 -0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17815 -0.00000 0.00000 -0.00000 -0.00000 1.17814 D37 -2.93423 0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88845 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 -0.00000 0.00000 -0.00000 -0.00000 -2.95948 D42 -2.99692 0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20218 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88695 D46 -2.97104 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06855 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06726 -0.00000 0.00000 -0.00001 -0.00001 0.06724 D50 1.15203 -0.00000 0.00000 -0.00001 -0.00001 1.15202 D51 -1.99534 -0.00000 0.00000 -0.00002 -0.00002 -1.99536 D52 -0.96662 -0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16919 0.00000 0.00000 -0.00001 -0.00001 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93037 -0.00000 0.00000 -0.00002 -0.00002 1.93035 D64 -1.22092 -0.00000 0.00000 -0.00001 -0.00001 -1.22093 D65 -2.17150 -0.00000 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-0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92710 -0.00000 0.00000 -0.00001 -0.00001 -2.92711 D90 0.21616 -0.00000 0.00000 -0.00002 -0.00002 0.21615 D91 0.22935 -0.00000 0.00000 -0.00002 -0.00002 0.22933 D92 -2.91057 -0.00000 0.00000 -0.00002 -0.00002 -2.91059 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.997081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705514 2.595682 2 9 0 -3.549853 -0.990151 1.769164 3 9 0 -6.992508 -0.954786 -1.395885 4 8 0 -0.814901 0.233618 -1.268211 5 7 0 -2.115233 2.018409 0.699902 6 7 0 1.554686 -1.054353 0.250359 7 7 0 -1.846398 2.725120 -0.422549 8 7 0 -3.654838 3.571683 0.625262 9 7 0 8.629507 0.996564 -1.668678 10 6 0 -1.513366 -0.223569 -0.136426 11 6 0 -0.879276 -1.582866 0.286738 12 6 0 -1.363357 0.816531 1.001552 13 6 0 -2.998601 -0.432827 -0.467604 14 6 0 -0.818245 -2.562396 -0.889789 15 6 0 0.488383 -1.411226 0.896971 16 6 0 -3.943178 -0.800843 0.488945 17 6 0 -3.470810 -0.251706 -1.767519 18 6 0 2.657455 -0.985958 1.075777 19 6 0 -5.286566 -0.982336 0.210843 20 6 0 -4.810227 -0.423485 -2.099736 21 6 0 -3.199293 2.529223 1.301089 22 6 0 2.415493 -1.303172 2.383778 23 6 0 -5.696059 -0.785864 -1.098636 24 6 0 3.952200 -0.574302 0.499655 25 6 0 -2.796639 3.644117 -0.421162 26 6 0 5.150548 -0.725495 1.208351 27 6 0 3.987707 -0.017276 -0.784465 28 6 0 6.355420 -0.321154 0.656543 29 6 0 5.187314 0.388557 -1.347595 30 6 0 6.376845 0.239157 -0.626057 31 6 0 7.622658 0.657800 -1.202977 32 1 0 -1.531805 -1.999882 1.058731 33 1 0 -0.308655 1.079705 1.102032 34 1 0 -1.729314 0.428591 1.951054 35 1 0 -0.158111 -2.178115 -1.668088 36 1 0 -1.813805 -2.713985 -1.313580 37 1 0 -0.436514 -3.528266 -0.550800 38 1 0 -1.009728 1.181089 -1.368035 39 1 0 -2.757263 0.025065 -2.533754 40 1 0 -5.983805 -1.264706 0.989161 41 1 0 -5.164386 -0.280468 -3.113263 42 1 0 -3.607947 2.119669 2.213444 43 1 0 3.100201 -1.310067 3.218784 44 1 0 -2.865173 4.390451 -1.199302 45 1 0 5.151555 -1.173577 2.195757 46 1 0 3.060978 0.095189 -1.334454 47 1 0 7.278862 -0.442934 1.211012 48 1 0 5.206636 0.821559 -2.341249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447287 0.000000 3 F 8.752893 4.676607 0.000000 4 O 4.601455 4.266524 6.292172 0.000000 5 N 5.072901 3.500413 6.084408 2.958008 0.000000 6 N 2.560173 5.326088 8.704858 3.095136 4.807521 7 N 5.961442 4.637737 6.400901 2.826077 1.353370 8 N 7.157585 4.704239 5.976118 4.774218 2.188291 9 N 9.348761 12.810254 15.745778 9.483634 11.050058 10 C 3.851407 2.892439 5.669383 1.406347 2.467418 11 C 2.834922 3.111412 6.371601 2.391992 3.829814 12 C 3.662632 2.938384 6.369663 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855165 14 C 3.921324 4.123551 6.400162 2.821509 5.019270 15 C 1.745436 4.152755 7.837681 3.015307 4.310457 16 C 5.233173 1.352592 3.588132 3.734143 3.366610 17 C 6.249746 3.613817 3.610372 2.745669 3.616515 18 C 2.534640 6.245918 9.961520 4.363360 5.652084 19 C 6.540913 2.333366 2.343623 4.864353 4.393290 20 C 7.397916 4.108289 2.353728 4.133503 4.589533 21 C 5.940785 3.567629 5.813816 4.190039 1.340725 22 C 1.715843 6.005089 10.144837 5.112162 5.864795 23 C 7.495826 3.587786 1.340772 4.989369 4.890910 24 C 3.982047 7.620065 11.114156 5.148140 6.601212 25 C 7.097657 5.180859 6.301215 4.034387 2.089026 26 C 4.706721 8.722473 12.421289 6.529919 7.783258 27 C 4.968617 8.017626 11.037113 4.833425 6.602517 28 C 6.080642 9.989991 13.519657 7.444861 8.787912 29 C 6.287033 9.378332 12.253773 6.004739 7.757310 30 C 6.760105 10.285311 13.444617 7.220361 8.777204 31 C 8.191298 11.677944 14.705125 8.448467 10.014925 32 H 2.775940 2.365754 6.077552 3.304109 4.076249 33 H 3.336556 3.903170 7.419746 2.567139 2.075235 34 H 3.342399 2.315227 6.388814 3.352288 2.059572 35 H 4.387239 4.972915 6.948353 2.531350 5.200819 36 H 4.788422 3.935579 5.469965 3.112593 5.151749 37 H 3.828424 4.638658 7.093519 3.848329 5.928571 38 H 5.213351 4.583508 6.352668 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327630 3.852552 40 H 6.947493 2.570584 2.608060 5.835946 5.082161 41 H 8.350632 5.191191 2.597329 4.752528 5.396517 42 H 5.819438 3.141933 5.825357 4.845639 2.128205 43 H 2.452851 6.813734 11.103340 6.151757 6.680140 44 H 8.044368 6.183159 6.756115 4.635473 3.129851 45 H 4.440702 8.713789 12.665939 7.041156 8.076668 46 H 4.896773 7.383326 10.108353 3.878916 5.884772 47 H 6.781880 10.856890 14.516539 8.491954 9.724632 48 H 7.107956 9.841438 12.363989 6.144591 8.018156 6 7 8 9 10 6 N 0.000000 7 N 5.128801 0.000000 8 N 6.977099 2.255001 0.000000 9 N 7.611967 10.690432 12.759253 0.000000 10 C 3.201992 2.981199 4.423800 10.330266 0.000000 11 C 2.490948 4.471818 5.864104 10.044603 1.558469 12 C 3.546755 2.429836 3.603241 10.345041 1.548969 13 C 4.651257 3.361879 4.202511 11.777039 1.536031 14 C 3.033963 5.406777 6.925934 10.125852 2.553598 15 C 1.297101 4.929675 6.486099 8.868930 2.546652 16 C 5.508875 4.202347 4.384142 12.882485 2.574552 17 C 5.474640 3.648171 4.514152 12.164934 2.548106 18 C 1.379164 6.025096 7.798724 6.864971 4.409810 19 C 6.841745 5.097173 4.855241 14.181175 3.864370 20 C 6.814181 4.637990 4.972112 13.521420 3.842375 21 C 6.045359 2.199915 1.323248 12.291830 3.533647 22 C 2.313953 6.501256 7.981573 7.766927 4.790919 23 C 7.380053 5.253951 5.111421 14.447278 4.328619 24 C 2.457777 6.735012 8.664410 5.389479 5.513622 25 C 6.438990 1.321936 1.355270 11.795026 4.084955 26 C 3.735789 7.970184 9.815323 4.831764 6.816752 27 C 2.840066 6.456663 8.560166 4.832806 5.542952 28 C 4.873357 8.815557 10.740597 3.509202 7.909243 29 C 4.222727 7.469160 9.602505 3.510194 6.836720 30 C 5.068973 8.593205 10.644539 2.595228 7.918920 31 C 6.470234 9.723472 11.790466 1.159907 9.240199 32 H 3.327750 4.961734 5.978085 10.939365 2.141034 33 H 2.958309 2.719631 4.199310 9.358124 2.164170 34 H 3.984488 3.304807 3.917192 10.987730 2.197616 35 H 2.806592 5.333236 7.109623 9.343491 2.828950 36 H 4.067803 5.511702 6.830676 11.088599 2.770943 37 H 3.275208 6.411635 7.883528 10.193944 3.500334 38 H 3.767309 1.994491 4.084700 9.645688 1.934833 39 H 5.244934 3.546429 4.833583 11.460833 2.712247 40 H 7.577528 5.918595 5.380257 15.024191 4.726069 41 H 7.553726 5.223270 5.576233 13.927998 4.711130 42 H 6.370314 3.227705 2.152409 12.887494 3.924273 43 H 3.356420 7.349210 8.728597 7.731821 5.807143 44 H 7.161184 2.101088 2.150113 11.994434 4.924050 45 H 4.090996 8.427735 10.126031 5.633784 7.124799 46 H 2.470221 5.641849 7.812086 5.650902 4.739357 47 H 5.836341 9.796707 11.662164 3.491276 8.897584 48 H 4.855122 7.553162 9.741104 3.492710 7.149264 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076891 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168587 3.087741 1.393788 3.843070 4.491969 17 C 3.564829 3.640089 1.394835 3.625714 4.911130 18 C 3.672513 4.406972 5.888884 4.292912 2.217589 19 C 4.448663 4.387792 2.448884 4.865580 5.831359 20 C 4.742552 4.799640 2.438428 4.687733 6.166940 21 C 4.829147 2.528576 3.455762 6.032737 5.411968 22 C 3.915522 4.547900 6.180639 4.770634 2.436396 23 C 5.075025 5.074522 2.792690 5.195456 6.528464 24 C 4.940212 5.517378 7.019206 5.351655 3.585573 25 C 5.612375 3.474717 4.082208 6.531038 6.171331 26 C 6.159808 6.697131 8.324849 6.588086 4.722602 27 C 5.223607 5.702541 7.005825 5.439292 4.124996 28 C 7.353196 7.809793 9.421990 7.673055 5.972285 29 C 6.584912 6.972298 8.273951 6.707044 5.509741 30 C 7.536860 7.930523 9.400834 7.725773 6.302172 31 C 8.917551 9.253842 10.702401 9.039722 7.719361 32 H 1.093467 2.822026 2.633790 2.149958 2.110413 33 H 2.842463 1.091674 3.462272 4.182336 2.623367 34 H 2.745627 1.089025 2.864094 4.224504 3.068255 35 H 2.166967 4.188974 3.543385 1.090504 2.754198 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423406 2.714981 3.778765 3.754289 39 H 3.750660 3.881725 2.129997 3.627309 4.936297 40 H 5.162445 5.067568 3.424270 5.647784 6.474502 41 H 5.623025 5.708146 3.422477 5.388875 7.022420 42 H 4.986643 2.864443 3.751607 6.271701 5.565989 43 H 4.950510 5.418661 7.180139 5.814027 3.496090 44 H 6.467813 4.457815 4.880286 7.254501 7.021406 45 H 6.338990 6.915976 8.606233 6.862063 4.846493 46 H 4.579272 5.054898 6.144000 4.723225 3.723814 47 H 8.289086 8.736022 10.413651 8.629521 6.866355 48 H 7.051659 7.371509 8.509404 7.060955 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795520 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134282 2.424456 0.000000 21 C 3.507460 4.150137 6.834381 4.228048 4.783220 22 C 6.653978 7.279245 1.367493 8.009139 8.549081 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898635 7.768219 1.475717 9.252281 9.141100 25 C 4.679799 4.176676 7.309279 5.291808 4.839166 26 C 9.122449 9.132803 2.510165 10.487818 10.500080 27 C 8.070594 7.526674 2.483629 9.377319 8.904975 28 C 10.311126 10.121052 3.780564 11.669261 11.501270 29 C 9.389006 8.691915 3.763270 10.677557 10.058626 30 C 10.432052 9.925734 4.269778 11.757024 11.303159 31 C 11.779592 11.144996 5.705076 13.089576 12.511993 32 H 2.752648 3.847538 4.310248 3.981525 4.817571 33 H 4.137886 4.472830 3.614618 5.461303 5.724950 34 H 2.924118 4.162138 4.691567 4.203938 5.160131 35 H 4.569070 3.833394 4.108218 5.591182 4.990714 36 H 3.382815 3.002422 5.356051 4.169237 3.852658 37 H 4.562521 4.628520 4.322238 5.530358 5.582852 38 H 3.997694 2.875659 4.910860 5.046247 4.189730 39 H 3.350407 1.082991 6.585595 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900954 3.399592 1.083106 42 H 3.408177 4.635763 7.084806 4.055936 5.149430 43 H 7.571032 8.316341 2.212137 8.915883 9.573273 44 H 5.564333 4.715855 8.036241 6.059579 5.269534 45 H 9.261010 9.534284 2.740454 10.626891 10.874327 46 H 7.292864 6.555314 2.672250 8.557482 7.925311 47 H 11.250941 11.156329 4.655166 12.616706 12.534254 48 H 9.713974 8.762371 4.630497 10.948721 10.096832 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793988 8.842630 0.000000 24 C 7.836965 2.538235 9.782035 0.000000 25 C 2.090758 7.714252 5.337635 8.011853 0.000000 26 C 8.962234 3.032468 11.089397 1.400410 9.214478 27 C 7.904882 3.763396 9.719298 1.400180 7.717845 28 C 9.991628 4.412564 12.187484 2.421604 10.032198 29 C 9.051693 4.946522 10.949386 2.421763 8.671819 30 C 10.032982 5.208665 12.125553 2.794253 9.787163 31 C 11.264422 6.620029 13.397137 4.229574 10.866972 32 H 4.832395 4.221649 4.844490 5.693782 5.970311 33 H 3.239833 3.839526 6.111253 4.610150 3.884121 34 H 2.644986 4.512835 5.148842 5.949114 4.135965 35 H 6.342226 4.879200 5.738598 4.915891 6.512683 36 H 6.020573 5.792048 4.340017 6.411933 6.495216 37 H 6.910544 4.657977 5.956820 5.393531 7.551826 38 H 3.706195 5.655068 5.089517 5.584836 3.186867 39 H 4.601328 7.259735 3.369525 7.387673 4.190720 40 H 4.716428 8.514379 2.161245 9.971984 6.020264 41 H 5.589495 9.419021 2.144021 9.810793 5.315638 42 H 1.080335 6.930129 4.875676 8.206727 3.150129 43 H 7.622423 1.079864 9.812701 2.942943 8.518561 44 H 3.134926 8.552265 5.900703 8.603011 1.080376 45 H 9.178661 2.745574 11.343460 2.162023 9.655684 46 H 7.215373 4.024589 8.804406 2.146265 6.909463 47 H 10.891904 5.076194 13.183348 3.404404 10.994713 48 H 9.318927 5.884798 11.090387 3.404817 8.700918 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385956 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147610 8.073921 7.526062 8.390385 33 H 5.750908 4.818813 6.824277 6.056734 6.956200 34 H 7.015413 6.353439 8.221970 7.663056 8.508067 35 H 6.210143 4.757922 7.160887 5.938358 7.045189 36 H 7.669188 6.419481 8.737463 7.657845 8.733870 37 H 6.493490 5.652910 7.607472 6.899553 7.785950 38 H 6.944194 5.172136 7.784668 6.247548 7.483264 39 H 8.780670 6.968244 9.661204 8.040858 9.333653 40 H 11.149556 10.204551 12.379717 11.532025 12.556122 41 H 11.192509 9.447400 12.121016 10.522493 11.817623 42 H 9.263714 8.440850 10.375463 9.645432 10.549652 43 H 2.930441 4.299416 4.259047 5.300300 5.283872 44 H 9.809254 8.158560 10.519634 8.993313 10.147746 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270235 3.313884 0.000000 34 H 9.872174 2.594750 1.778499 0.000000 35 H 8.294523 3.058488 4.278975 4.728825 0.000000 36 H 10.021377 2.493457 4.742652 4.532191 1.775994 37 H 9.104875 2.475119 4.897102 4.856678 1.774472 38 H 8.649807 4.034890 2.569633 3.478564 3.478439 39 H 10.483991 4.302105 4.508536 4.618768 3.515533 40 H 13.915363 4.512829 6.141362 4.679015 6.467921 41 H 12.962948 5.792889 6.572436 6.160340 5.545483 42 H 11.829433 4.755463 3.633468 2.541232 6.740817 43 H 6.623979 5.157243 4.670326 5.287181 5.937308 44 H 11.132263 6.907455 4.774197 5.187606 7.119972 45 H 4.583851 6.829561 6.007279 7.069171 6.643113 46 H 4.598123 5.586620 4.273191 5.818300 3.954966 47 H 2.675286 8.948471 7.739556 9.080444 8.161412 48 H 2.675750 8.057729 6.507016 8.166131 6.183179 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813988 0.000000 39 H 3.143459 4.684458 2.397743 0.000000 40 H 4.979149 6.186082 6.023265 4.948233 0.000000 41 H 4.515225 6.282291 4.737421 2.494679 4.297680 42 H 6.246844 7.042600 4.523126 5.258034 4.312490 43 H 6.830869 5.624814 6.643515 8.317702 9.353739 44 H 7.182718 8.308129 3.710949 4.566070 6.818800 45 H 7.950128 6.656925 7.497098 9.292708 11.200911 46 H 5.626314 5.096665 4.213188 5.940974 9.436980 47 H 9.706073 8.494133 8.831176 10.722225 13.289954 48 H 7.927343 7.346553 6.302348 8.005945 11.860443 41 42 43 44 45 41 H 0.000000 42 H 6.046236 0.000000 43 H 10.462232 7.600858 0.000000 44 H 5.546811 4.165933 9.359545 0.000000 45 H 11.636235 9.358133 2.296359 10.332122 0.000000 46 H 8.423888 7.820528 4.765319 7.320301 4.294493 47 H 13.174224 11.229177 4.716384 11.492287 2.455402 48 H 10.457943 10.006358 6.316239 8.899164 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833546 0.0627584 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688961811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267681000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2061 123. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000442 -0.000003183 -0.000002089 2 9 0.000000295 -0.000002049 -0.000000220 3 9 -0.000000250 0.000001755 0.000000314 4 8 -0.000000193 0.000001365 0.000000618 5 7 0.000000551 -0.000001136 0.000002717 6 7 0.000000217 -0.000000371 -0.000001511 7 7 -0.000000364 0.000000350 0.000004040 8 7 0.000000216 -0.000000356 0.000004871 9 7 -0.000000072 0.000002012 -0.000000492 10 6 -0.000000050 0.000000156 0.000000029 11 6 -0.000000011 -0.000000405 -0.000001546 12 6 0.000000223 -0.000001111 0.000001479 13 6 -0.000000143 0.000000548 -0.000000031 14 6 -0.000000244 0.000001090 -0.000002743 15 6 -0.000000086 -0.000000993 -0.000001657 16 6 0.000000134 -0.000000491 -0.000000404 17 6 -0.000000213 0.000002088 0.000000711 18 6 0.000000256 -0.000001365 -0.000001534 19 6 0.000000111 -0.000000151 0.000000170 20 6 -0.000000272 0.000002557 0.000000506 21 6 0.000000463 -0.000001481 0.000003601 22 6 0.000000465 -0.000002991 -0.000002042 23 6 -0.000000386 0.000001466 0.000000114 24 6 -0.000000124 -0.000000648 -0.000001444 25 6 -0.000000127 0.000000676 0.000005101 26 6 0.000000384 -0.000001631 -0.000001707 27 6 -0.000000078 0.000000862 -0.000000736 28 6 0.000000303 -0.000000770 -0.000001832 29 6 -0.000000109 0.000001472 -0.000000267 30 6 0.000000172 0.000000688 -0.000000868 31 6 -0.000001014 0.000000870 -0.000000149 32 1 0.000000194 -0.000001197 -0.000002023 33 1 0.000000222 -0.000001373 0.000001512 34 1 0.000000375 -0.000002323 0.000000967 35 1 -0.000000311 0.000001987 -0.000002553 36 1 -0.000000250 0.000001587 -0.000002787 37 1 -0.000000159 0.000000637 -0.000004035 38 1 -0.000000283 0.000001574 0.000001682 39 1 -0.000000523 0.000002968 0.000000687 40 1 0.000000106 -0.000001068 -0.000000230 41 1 -0.000000609 0.000003750 0.000000734 42 1 0.000000455 -0.000002652 0.000003439 43 1 0.000000628 -0.000003929 -0.000002043 44 1 -0.000000147 0.000001429 0.000005956 45 1 0.000000399 -0.000002860 -0.000002258 46 1 -0.000000238 0.000001557 -0.000000340 47 1 0.000000129 -0.000001655 -0.000001840 48 1 -0.000000484 0.000002746 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000135 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 110 167 187 DE= 3.59D-11 DEPred=-2.00D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00300 0.00328 0.00415 0.00489 0.00630 Eigenvalues --- 0.00849 0.01102 0.01273 0.01515 0.01660 Eigenvalues --- 0.01858 0.01976 0.02021 0.02101 0.02135 Eigenvalues --- 0.02152 0.02179 0.02197 0.02206 0.02213 Eigenvalues --- 0.02216 0.02231 0.02252 0.02258 0.02281 Eigenvalues --- 0.02286 0.02311 0.02330 0.02429 0.02508 Eigenvalues --- 0.02563 0.02786 0.03708 0.04200 0.04528 Eigenvalues --- 0.05007 0.05296 0.05503 0.05619 0.05654 Eigenvalues --- 0.05734 0.06001 0.06602 0.07050 0.07189 Eigenvalues --- 0.07884 0.08680 0.09019 0.09349 0.12625 Eigenvalues --- 0.14615 0.15338 0.15395 0.15896 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16038 0.16164 0.16177 0.16440 0.17220 Eigenvalues --- 0.18181 0.19891 0.22023 0.22128 0.22573 Eigenvalues --- 0.22999 0.23093 0.23290 0.24092 0.24272 Eigenvalues --- 0.24604 0.24900 0.24965 0.25207 0.25300 Eigenvalues --- 0.25938 0.26040 0.26760 0.27574 0.28318 Eigenvalues --- 0.29251 0.29721 0.30820 0.31407 0.32311 Eigenvalues --- 0.33056 0.33784 0.34342 0.34525 0.34541 Eigenvalues --- 0.34665 0.34755 0.34842 0.35292 0.35478 Eigenvalues --- 0.35499 0.35536 0.35614 0.35679 0.35737 Eigenvalues --- 0.35788 0.36054 0.36292 0.36363 0.36517 Eigenvalues --- 0.36974 0.40911 0.42126 0.42721 0.43206 Eigenvalues --- 0.43630 0.44382 0.45383 0.46103 0.46802 Eigenvalues --- 0.46886 0.47649 0.47698 0.47901 0.48491 Eigenvalues --- 0.49025 0.49454 0.49797 0.51113 0.52385 Eigenvalues --- 0.52644 0.53766 0.55418 0.56567 0.61478 Eigenvalues --- 0.65431 0.66003 1.29189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.12016829D-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= 2.99587761D-03 Quartic linear search produced a step of -0.75710. Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 -0.00000 0.00000 -0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 -0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 0.00000 -0.00000 2.12470 A51 2.06652 0.00000 -0.00000 0.00000 -0.00000 2.06652 A52 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.707603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705551 2.595682 2 9 0 -3.549861 -0.990117 1.769173 3 9 0 -6.992510 -0.954768 -1.395882 4 8 0 -0.814896 0.233590 -1.268217 5 7 0 -2.115207 2.018405 0.699888 6 7 0 1.554678 -1.054367 0.250362 7 7 0 -1.846367 2.725109 -0.422566 8 7 0 -3.654789 3.571703 0.625249 9 7 0 8.629472 0.996641 -1.668667 10 6 0 -1.513363 -0.223584 -0.136427 11 6 0 -0.879284 -1.582883 0.286744 12 6 0 -1.363342 0.816522 1.001544 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818259 -2.562421 -0.889776 15 6 0 0.488376 -1.411247 0.896975 16 6 0 -3.943182 -0.800823 0.488950 17 6 0 -3.470805 -0.251728 -1.767522 18 6 0 2.657449 -0.985977 1.075778 19 6 0 -5.286571 -0.982308 0.210849 20 6 0 -4.810223 -0.423499 -2.099738 21 6 0 -3.199256 2.529238 1.301078 22 6 0 2.415492 -1.303204 2.383777 23 6 0 -5.696061 -0.785854 -1.098633 24 6 0 3.952189 -0.574305 0.499657 25 6 0 -2.796593 3.644120 -0.421179 26 6 0 5.150542 -0.725516 1.208339 27 6 0 3.987684 -0.017244 -0.784449 28 6 0 6.355409 -0.321155 0.656533 29 6 0 5.187285 0.388609 -1.347576 30 6 0 6.376823 0.239192 -0.626051 31 6 0 7.622629 0.657857 -1.202968 32 1 0 -1.531816 -1.999889 1.058740 33 1 0 -0.308637 1.079686 1.102021 34 1 0 -1.729302 0.428590 1.951048 35 1 0 -0.158123 -2.178149 -1.668078 36 1 0 -1.813821 -2.714006 -1.313567 37 1 0 -0.436535 -3.528292 -0.550782 38 1 0 -1.009718 1.181061 -1.368049 39 1 0 -2.757254 0.025024 -2.533761 40 1 0 -5.983814 -1.264658 0.989171 41 1 0 -5.164379 -0.280497 -3.113268 42 1 0 -3.607911 2.119695 2.213437 43 1 0 3.100203 -1.310103 3.218780 44 1 0 -2.865119 4.390451 -1.199322 45 1 0 5.151557 -1.173627 2.195731 46 1 0 3.060951 0.095234 -1.334427 47 1 0 7.278856 -0.442948 1.210992 48 1 0 5.206599 0.821639 -2.341218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601462 4.266524 6.292171 0.000000 5 N 5.072916 3.500401 6.084415 2.958008 0.000000 6 N 2.560173 5.326089 8.704852 3.095124 4.807500 7 N 5.961456 4.637727 6.400908 2.826079 1.353370 8 N 7.157600 4.704229 5.976144 4.774223 2.188291 9 N 9.348760 12.810234 15.745753 9.483601 11.049985 10 C 3.851415 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391992 3.829813 12 C 3.662646 2.938377 6.369667 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921316 4.123566 6.400161 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015306 4.310453 16 C 5.233184 1.352592 3.588132 3.734142 3.366606 17 C 6.249749 3.613817 3.610372 2.745668 3.616527 18 C 2.534640 6.245919 9.961515 4.363351 5.652065 19 C 6.540923 2.333366 2.343623 4.864352 4.393290 20 C 7.397919 4.108290 2.353728 4.133502 4.589545 21 C 5.940800 3.567618 5.813835 4.190042 1.340725 22 C 1.715843 6.005097 10.144838 5.112162 5.864793 23 C 7.495832 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620060 11.114146 5.148123 6.601176 25 C 7.097671 5.180850 6.301233 4.034391 2.089026 26 C 4.706722 8.722474 12.421282 6.529906 7.783234 27 C 4.968615 8.017608 11.037095 4.833396 6.602454 28 C 6.080643 9.989987 13.519645 7.444842 8.787875 29 C 6.287031 9.378311 12.253751 6.004707 7.757237 30 C 6.760104 10.285297 13.444599 7.220334 8.777145 31 C 8.191297 11.677926 14.705103 8.448436 10.014858 32 H 2.775941 2.365768 6.077551 3.304109 4.076249 33 H 3.336570 3.903165 7.419749 2.567140 2.075235 34 H 3.342415 2.315219 6.388817 3.352288 2.059571 35 H 4.387232 4.972927 6.948352 2.531349 5.200818 36 H 4.788416 3.935596 5.469965 3.112592 5.151752 37 H 3.828410 4.638676 7.093520 3.848328 5.928572 38 H 5.213363 4.583503 6.352665 0.972432 2.489903 39 H 6.456332 4.491545 4.493568 2.327629 3.852568 40 H 6.947505 2.570584 2.608060 5.835946 5.082156 41 H 8.350633 5.191191 2.597329 4.752526 5.396533 42 H 5.819453 3.141921 5.825377 4.845641 2.128205 43 H 2.452851 6.813743 11.103343 6.151758 6.680141 44 H 8.044382 6.183150 6.756135 4.635478 3.129852 45 H 4.440705 8.713800 12.665937 7.041148 8.076663 46 H 4.896769 7.383302 10.108331 3.878880 5.884694 47 H 6.781882 10.856890 14.516530 8.491937 9.724603 48 H 7.107953 9.841410 12.363961 6.144553 8.018068 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977077 2.255001 0.000000 9 N 7.611966 10.690349 12.759156 0.000000 10 C 3.201981 2.981200 4.423805 10.330238 0.000000 11 C 2.490947 4.471818 5.864108 10.044601 1.558469 12 C 3.546736 2.429837 3.603241 10.344989 1.548969 13 C 4.651249 3.361883 4.202524 11.777012 1.536031 14 C 3.033969 5.406779 6.925942 10.125869 2.553598 15 C 1.297101 4.929671 6.486096 8.868928 2.546650 16 C 5.508872 4.202344 4.384146 12.882461 2.574553 17 C 5.474629 3.648186 4.514181 12.164905 2.548105 18 C 1.379164 6.025076 7.798702 6.864970 4.409802 19 C 6.841742 5.097172 4.855250 14.181152 3.864371 20 C 6.814171 4.638004 4.972145 13.521392 3.842374 21 C 6.045339 2.199915 1.323248 12.291747 3.533651 22 C 2.313953 6.501254 7.981569 7.766925 4.790920 23 C 7.380047 5.253957 5.111444 14.447253 4.328620 24 C 2.457777 6.734974 8.664367 5.389479 5.513607 25 C 6.438968 1.321936 1.355270 11.794929 4.084960 26 C 3.735787 7.970157 9.815291 4.831764 6.816742 27 C 2.840066 6.456593 8.560092 4.832805 5.542926 28 C 4.873356 8.815515 10.740548 3.509202 7.909227 29 C 4.222727 7.469078 9.602416 3.510193 6.836691 30 C 5.068972 8.593138 10.644464 2.595228 7.918897 31 C 6.470233 9.723396 11.790378 1.159907 9.240173 32 H 3.327751 4.961735 5.978090 10.939365 2.141034 33 H 2.958285 2.719632 4.199308 9.358067 2.164170 34 H 3.984472 3.304806 3.917192 10.987685 2.197616 35 H 2.806597 5.333236 7.109629 9.343507 2.828950 36 H 4.067807 5.511706 6.830688 11.088614 2.770945 37 H 3.275219 6.411636 7.883535 10.193977 3.500335 38 H 3.767296 1.994492 4.084704 9.645640 1.934833 39 H 5.244920 3.546451 4.833616 11.460802 2.712246 40 H 7.577527 5.918590 5.380259 15.024170 4.726070 41 H 7.553715 5.223289 5.576273 13.927968 4.711129 42 H 6.370295 3.227705 2.152409 12.887417 3.924277 43 H 3.356420 7.349210 8.728593 7.731819 5.807145 44 H 7.161162 2.101088 2.150113 11.994327 4.924054 45 H 4.090994 8.427726 10.126021 5.633785 7.124796 46 H 2.470222 5.641763 7.811998 5.650901 4.739324 47 H 5.836340 9.796672 11.662123 3.491277 8.897571 48 H 4.855123 7.553062 9.740994 3.492709 7.149229 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843079 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672512 4.406957 5.888878 4.292916 2.217589 19 C 4.448666 4.387791 2.448884 4.865588 5.831361 20 C 4.742547 4.799645 2.438428 4.687725 6.166936 21 C 4.829150 2.528576 3.455771 6.032743 5.411965 22 C 3.915522 4.547900 6.180640 4.770631 2.436396 23 C 5.075024 5.074525 2.792690 5.195456 6.528464 24 C 4.940211 5.517351 7.019193 5.351663 3.585572 25 C 5.612378 3.474717 4.082217 6.531044 6.171329 26 C 6.159806 6.697114 8.324840 6.588087 4.722601 27 C 5.223605 5.702492 7.005802 5.439311 4.124995 28 C 7.353195 7.809767 9.421976 7.673060 5.972285 29 C 6.584910 6.972244 8.273925 6.707065 5.509740 30 C 7.536858 7.930481 9.400812 7.725787 6.302171 31 C 8.917548 9.253795 10.702377 9.039738 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182333 2.623361 34 H 2.745626 1.089025 2.864095 4.224504 3.068252 35 H 2.166967 4.188973 3.543386 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778764 3.754289 39 H 3.750651 3.881732 2.129997 3.627293 4.936289 40 H 5.162451 5.067566 3.424270 5.647795 6.474506 41 H 5.623018 5.708153 3.422477 5.388864 7.022414 42 H 4.986646 2.864443 3.751617 6.271706 5.565986 43 H 4.950511 5.418663 7.180141 5.814024 3.496090 44 H 6.467817 4.457815 4.880296 7.254508 7.021403 45 H 6.338988 6.915974 8.606230 6.862056 4.846492 46 H 4.579270 5.054837 6.143972 4.723252 3.723813 47 H 8.289085 8.736001 10.413640 8.629523 6.866354 48 H 7.051658 7.371445 8.509373 7.060981 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795511 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507462 4.150159 6.834361 4.228054 4.783245 22 C 6.653983 7.279243 1.367493 8.009142 8.549079 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898626 7.768204 1.475717 9.252273 9.141086 25 C 4.679799 4.176701 7.309258 5.291813 4.839193 26 C 9.122445 9.132790 2.510165 10.487815 10.500068 27 C 8.070574 7.526651 2.483628 9.377300 8.904953 28 C 10.311117 10.121035 3.780564 11.669252 11.501254 29 C 9.388983 8.691888 3.763270 10.677535 10.058600 30 C 10.432035 9.925711 4.269777 11.757007 11.303137 31 C 11.779571 11.144969 5.705075 13.089555 12.511967 32 H 2.752654 3.847532 4.310249 3.981529 4.817566 33 H 4.137884 4.472834 3.614598 5.461303 5.724955 34 H 2.924116 4.162142 4.691554 4.203937 5.160136 35 H 4.569077 3.833386 4.108219 5.591188 4.990707 36 H 3.382826 3.002413 5.356053 4.169246 3.852650 37 H 4.562532 4.628511 4.322245 5.530367 5.582844 38 H 3.997690 2.875659 4.910850 5.046242 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408180 4.635782 7.084786 4.055944 5.149454 43 H 7.571037 8.316340 2.212137 8.915889 9.573272 44 H 5.564334 4.715881 8.036219 6.059583 5.269563 45 H 9.261013 9.534276 2.740454 10.626894 10.874320 46 H 7.292838 6.555287 2.672250 8.557458 7.925286 47 H 11.250935 11.156313 4.655166 12.616701 12.534239 48 H 9.713945 8.762339 4.630497 10.948693 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794005 8.842631 0.000000 24 C 7.836927 2.538235 9.782024 0.000000 25 C 2.090758 7.714248 5.337651 8.011811 0.000000 26 C 8.962207 3.032470 11.089390 1.400410 9.214446 27 C 7.904815 3.763393 9.719279 1.400180 7.717769 28 C 9.991587 4.412566 12.187472 2.421603 10.032149 29 C 9.051615 4.946520 10.949363 2.421763 8.671729 30 C 10.032917 5.208665 12.125534 2.794252 9.787087 31 C 11.264346 6.620028 13.397114 4.229573 10.866883 32 H 4.832399 4.221650 4.844489 5.693783 5.970315 33 H 3.239831 3.839523 6.111256 4.610116 3.884120 34 H 2.644985 4.512836 5.148845 5.949090 4.135965 35 H 6.342230 4.879196 5.738598 4.915898 6.512688 36 H 6.020582 5.792046 4.340018 6.411939 6.495226 37 H 6.910549 4.657973 5.956821 5.393547 7.551831 38 H 3.706197 5.655071 5.089514 5.584814 3.186871 39 H 4.601353 7.259729 3.369525 7.387655 4.190752 40 H 4.716429 8.514385 2.161245 9.971978 6.020263 41 H 5.589524 9.419017 2.144021 9.810778 5.315672 42 H 1.080335 6.930125 4.875694 8.206692 3.150129 43 H 7.622421 1.079864 9.812703 2.942943 8.518558 44 H 3.134926 8.552261 5.900720 8.602966 1.080376 45 H 9.178655 2.745579 11.343458 2.162023 9.655673 46 H 7.215293 4.024585 8.804383 2.146265 6.909373 47 H 10.891870 5.076197 13.183339 3.404404 10.994671 48 H 9.318831 5.884795 11.090358 3.404816 8.700806 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526061 8.390385 33 H 5.750887 4.818755 6.824245 6.056672 6.956151 34 H 7.015400 6.353396 8.221949 7.663009 8.508030 35 H 6.210141 4.757944 7.160890 5.938380 7.045202 36 H 7.669188 6.419497 8.737468 7.657862 8.733882 37 H 6.493496 5.652944 7.607486 6.899590 7.785977 38 H 6.944178 5.172093 7.784643 6.247499 7.483225 39 H 8.780653 6.968219 9.661182 8.040830 9.333627 40 H 11.149556 10.204535 12.379712 11.532004 12.556107 41 H 11.192495 9.447378 12.120997 10.522468 11.817600 42 H 9.263690 8.440787 10.375425 9.645359 10.549592 43 H 2.930445 4.299413 4.259049 5.300296 5.283870 44 H 9.809219 8.158481 10.519580 8.993217 10.147664 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270181 3.313883 0.000000 34 H 9.872132 2.594750 1.778499 0.000000 35 H 8.294538 3.058488 4.278971 4.728824 0.000000 36 H 10.021390 2.493458 4.742651 4.532192 1.775994 37 H 9.104906 2.475119 4.897098 4.856677 1.774472 38 H 8.649763 4.034890 2.569638 3.478566 3.478437 39 H 10.483962 4.302097 4.508542 4.618773 3.515517 40 H 13.915344 4.512836 6.141361 4.679013 6.467929 41 H 12.962921 5.792882 6.572442 6.160346 5.545472 42 H 11.829362 4.755467 3.633465 2.541231 6.740821 43 H 6.623976 5.157245 4.670326 5.287184 5.937304 44 H 11.132166 6.907459 4.774196 5.187606 7.119977 45 H 4.583851 6.829563 6.007275 7.069173 6.643102 46 H 4.598123 5.586618 4.273119 5.818247 3.955001 47 H 2.675286 8.948474 7.739531 9.080428 8.161411 48 H 2.675750 8.057727 6.506944 8.166074 6.183210 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813987 0.000000 39 H 3.143442 4.684442 2.397747 0.000000 40 H 4.979162 6.186096 6.023260 4.948233 0.000000 41 H 4.515211 6.282278 4.737421 2.494679 4.297680 42 H 6.246854 7.042605 4.523128 5.258056 4.312492 43 H 6.830866 5.624809 6.643519 8.317698 9.353747 44 H 7.182729 8.308135 3.710952 4.566105 6.818799 45 H 7.950121 6.656918 7.497093 9.292694 11.200918 46 H 5.626336 5.096709 4.213133 5.940946 9.436958 47 H 9.706074 8.494142 8.831156 10.722205 13.289952 48 H 7.927367 7.346599 6.302288 8.005912 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046264 0.000000 43 H 10.462229 7.600856 0.000000 44 H 5.546850 4.165933 9.359541 0.000000 45 H 11.636224 9.358129 2.296369 10.332109 0.000000 46 H 8.423865 7.820454 4.765313 7.320208 4.294493 47 H 13.174207 11.229146 4.716388 11.492241 2.455403 48 H 10.457913 10.006269 6.316234 8.899044 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697611454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276330728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3422 3117. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000456 -0.000003122 -0.000002116 2 9 0.000000316 -0.000002065 -0.000000416 3 9 -0.000000299 0.000001765 0.000000304 4 8 -0.000000264 0.000001440 0.000000528 5 7 0.000000186 -0.000000796 0.000002989 6 7 0.000000028 -0.000000410 -0.000001479 7 7 -0.000000027 0.000000494 0.000003807 8 7 0.000000122 -0.000000711 0.000005098 9 7 -0.000000316 0.000001778 -0.000000343 10 6 -0.000000014 0.000000157 0.000000167 11 6 0.000000060 -0.000000395 -0.000001641 12 6 0.000000199 -0.000001177 0.000001380 13 6 -0.000000085 0.000000544 0.000000132 14 6 -0.000000227 0.000001078 -0.000002764 15 6 0.000000132 -0.000001075 -0.000001640 16 6 0.000000096 -0.000000591 -0.000000098 17 6 -0.000000307 0.000002183 0.000000518 18 6 0.000000205 -0.000001315 -0.000001598 19 6 0.000000055 -0.000000189 -0.000000037 20 6 -0.000000423 0.000002572 0.000000508 21 6 0.000000375 -0.000001594 0.000003682 22 6 0.000000449 -0.000002966 -0.000001890 23 6 -0.000000209 0.000001403 0.000000260 24 6 0.000000117 -0.000000697 -0.000001331 25 6 0.000000017 0.000000566 0.000004958 26 6 0.000000207 -0.000001565 -0.000001729 27 6 -0.000000143 0.000000817 -0.000000677 28 6 0.000000108 -0.000000969 -0.000001433 29 6 -0.000000280 0.000001477 -0.000000449 30 6 -0.000000144 0.000000606 -0.000000857 31 6 -0.000000125 0.000001302 -0.000000605 32 1 0.000000157 -0.000001255 -0.000001984 33 1 0.000000224 -0.000001344 0.000001451 34 1 0.000000401 -0.000002312 0.000000944 35 1 -0.000000348 0.000001976 -0.000002483 36 1 -0.000000294 0.000001578 -0.000002798 37 1 -0.000000165 0.000000645 -0.000004032 38 1 -0.000000219 0.000001636 0.000001717 39 1 -0.000000489 0.000003071 0.000000666 40 1 0.000000170 -0.000001117 -0.000000262 41 1 -0.000000599 0.000003805 0.000000761 42 1 0.000000472 -0.000002601 0.000003314 43 1 0.000000611 -0.000003937 -0.000002051 44 1 -0.000000150 0.000001477 0.000005898 45 1 0.000000400 -0.000002731 -0.000002276 46 1 -0.000000252 0.000001506 -0.000000373 47 1 0.000000242 -0.000001595 -0.000001802 48 1 -0.000000426 0.000002654 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 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 110 188 DE= -4.41D-11 DEPred=-6.71D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00328 0.00423 0.00453 0.00501 Eigenvalues --- 0.00708 0.01102 0.01268 0.01510 0.01626 Eigenvalues --- 0.01857 0.01970 0.02026 0.02101 0.02135 Eigenvalues --- 0.02151 0.02178 0.02197 0.02205 0.02213 Eigenvalues --- 0.02216 0.02231 0.02251 0.02258 0.02280 Eigenvalues --- 0.02286 0.02291 0.02320 0.02438 0.02509 Eigenvalues --- 0.02558 0.02776 0.03683 0.04151 0.04563 Eigenvalues --- 0.05004 0.05294 0.05509 0.05619 0.05659 Eigenvalues --- 0.05746 0.05999 0.06610 0.06993 0.07146 Eigenvalues --- 0.07888 0.08704 0.09031 0.09349 0.12627 Eigenvalues --- 0.14619 0.15362 0.15450 0.15897 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16038 0.16168 0.16177 0.16442 0.17221 Eigenvalues --- 0.18169 0.19939 0.22028 0.22128 0.22615 Eigenvalues --- 0.23008 0.23099 0.23288 0.24096 0.24286 Eigenvalues --- 0.24605 0.24891 0.24966 0.25212 0.25307 Eigenvalues --- 0.25942 0.26060 0.26758 0.27576 0.28323 Eigenvalues --- 0.29250 0.29726 0.30824 0.31441 0.32316 Eigenvalues --- 0.33093 0.33788 0.34361 0.34526 0.34541 Eigenvalues --- 0.34668 0.34769 0.34846 0.35292 0.35477 Eigenvalues --- 0.35499 0.35536 0.35626 0.35685 0.35739 Eigenvalues --- 0.35801 0.36058 0.36314 0.36401 0.36592 Eigenvalues --- 0.37310 0.40889 0.42180 0.42728 0.43210 Eigenvalues --- 0.43632 0.44356 0.45579 0.46107 0.46801 Eigenvalues --- 0.46990 0.47665 0.47675 0.47935 0.48500 Eigenvalues --- 0.49077 0.49463 0.49852 0.51305 0.52378 Eigenvalues --- 0.52643 0.53800 0.55408 0.56644 0.61518 Eigenvalues --- 0.65532 0.66019 1.29196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.77807471D-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: 0.78955 0.21045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 0.00000 2.49810 R13 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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=-4.314928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705545 2.595683 2 9 0 -3.549860 -0.990125 1.769171 3 9 0 -6.992509 -0.954771 -1.395885 4 8 0 -0.814896 0.233594 -1.268214 5 7 0 -2.115211 2.018406 0.699891 6 7 0 1.554679 -1.054365 0.250362 7 7 0 -1.846370 2.725111 -0.422562 8 7 0 -3.654797 3.571700 0.625250 9 7 0 8.629477 0.996629 -1.668670 10 6 0 -1.513364 -0.223581 -0.136426 11 6 0 -0.879282 -1.582880 0.286744 12 6 0 -1.363345 0.816524 1.001547 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818257 -2.562416 -0.889777 15 6 0 0.488377 -1.411244 0.896976 16 6 0 -3.943181 -0.800829 0.488949 17 6 0 -3.470805 -0.251723 -1.767521 18 6 0 2.657450 -0.985974 1.075778 19 6 0 -5.286570 -0.982315 0.210846 20 6 0 -4.810223 -0.423496 -2.099738 21 6 0 -3.199263 2.529236 1.301079 22 6 0 2.415493 -1.303199 2.383777 23 6 0 -5.696060 -0.785856 -1.098635 24 6 0 3.952190 -0.574305 0.499656 25 6 0 -2.796599 3.644120 -0.421177 26 6 0 5.150543 -0.725512 1.208341 27 6 0 3.987687 -0.017250 -0.784452 28 6 0 6.355410 -0.321154 0.656533 29 6 0 5.187289 0.388600 -1.347580 30 6 0 6.376826 0.239187 -0.626053 31 6 0 7.622632 0.657848 -1.202971 32 1 0 -1.531814 -1.999888 1.058741 33 1 0 -0.308641 1.079688 1.102026 34 1 0 -1.729306 0.428591 1.951050 35 1 0 -0.158122 -2.178143 -1.668079 36 1 0 -1.813818 -2.714003 -1.313567 37 1 0 -0.436531 -3.528287 -0.550784 38 1 0 -1.009718 1.181066 -1.368045 39 1 0 -2.757255 0.025033 -2.533759 40 1 0 -5.983813 -1.264669 0.989167 41 1 0 -5.164379 -0.280490 -3.113268 42 1 0 -3.607920 2.119691 2.213436 43 1 0 3.100204 -1.310099 3.218781 44 1 0 -2.865124 4.390452 -1.199319 45 1 0 5.151557 -1.173618 2.195735 46 1 0 3.060954 0.095226 -1.334432 47 1 0 7.278857 -0.442944 1.210994 48 1 0 5.206604 0.821625 -2.341224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601460 4.266524 6.292171 0.000000 5 N 5.072914 3.500406 6.084415 2.958008 0.000000 6 N 2.560173 5.326089 8.704853 3.095125 4.807504 7 N 5.961453 4.637732 6.400909 2.826079 1.353369 8 N 7.157599 4.704234 5.976140 4.774221 2.188291 9 N 9.348760 12.810238 15.745755 9.483605 11.049997 10 C 3.851414 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371601 2.391991 3.829814 12 C 3.662645 2.938380 6.369666 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921317 4.123562 6.400161 2.821507 5.019270 15 C 1.745436 4.152762 7.837681 3.015305 4.310454 16 C 5.233184 1.352592 3.588132 3.734142 3.366609 17 C 6.249749 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245920 9.961516 4.363352 5.652069 19 C 6.540923 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108289 2.353728 4.133501 4.589543 21 C 5.940799 3.567623 5.813831 4.190041 1.340725 22 C 1.715843 6.005098 10.144839 5.112161 5.864795 23 C 7.495832 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620062 11.114148 5.148124 6.601182 25 C 7.097669 5.180855 6.301232 4.034390 2.089026 26 C 4.706722 8.722475 12.421283 6.529907 7.783238 27 C 4.968615 8.017612 11.037097 4.833400 6.602464 28 C 6.080643 9.989989 13.519647 7.444844 8.787881 29 C 6.287031 9.378315 12.253753 6.004711 7.757249 30 C 6.760104 10.285300 13.444601 7.220337 8.777154 31 C 8.191297 11.677930 14.705105 8.448440 10.014869 32 H 2.775941 2.365765 6.077552 3.304109 4.076250 33 H 3.336567 3.903167 7.419749 2.567140 2.075234 34 H 3.342415 2.315222 6.388816 3.352288 2.059571 35 H 4.387233 4.972923 6.948351 2.531348 5.200818 36 H 4.788417 3.935590 5.469964 3.112592 5.151752 37 H 3.828412 4.638672 7.093520 3.848327 5.928572 38 H 5.213360 4.583505 6.352666 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327629 3.852564 40 H 6.947505 2.570584 2.608060 5.835946 5.082160 41 H 8.350634 5.191191 2.597330 4.752526 5.396530 42 H 5.819454 3.141926 5.825372 4.845640 2.128205 43 H 2.452851 6.813744 11.103344 6.151758 6.680142 44 H 8.044379 6.183155 6.756135 4.635477 3.129852 45 H 4.440705 8.713799 12.665938 7.041148 8.076663 46 H 4.896769 7.383306 10.108333 3.878885 5.884707 47 H 6.781882 10.856891 14.516531 8.491939 9.724607 48 H 7.107953 9.841415 12.363964 6.144558 8.018082 6 7 8 9 10 6 N 0.000000 7 N 5.128781 0.000000 8 N 6.977081 2.255001 0.000000 9 N 7.611966 10.690360 12.759170 0.000000 10 C 3.201983 2.981200 4.423805 10.330242 0.000000 11 C 2.490947 4.471818 5.864108 10.044601 1.558469 12 C 3.546741 2.429836 3.603241 10.344998 1.548969 13 C 4.651250 3.361884 4.202523 11.777016 1.536031 14 C 3.033968 5.406778 6.925941 10.125865 2.553598 15 C 1.297101 4.929671 6.486097 8.868928 2.546650 16 C 5.508872 4.202347 4.384148 12.882465 2.574552 17 C 5.474630 3.648184 4.514174 12.164908 2.548105 18 C 1.379164 6.025078 7.798707 6.864970 4.409804 19 C 6.841743 5.097175 4.855252 14.181155 3.864371 20 C 6.814172 4.638003 4.972138 13.521394 3.842374 21 C 6.045343 2.199915 1.323249 12.291761 3.533650 22 C 2.313953 6.501254 7.981571 7.766925 4.790920 23 C 7.380048 5.253958 5.111441 14.447256 4.328620 24 C 2.457777 6.734979 8.664375 5.389479 5.513610 25 C 6.438971 1.321936 1.355270 11.794942 4.084959 26 C 3.735787 7.970159 9.815296 4.831764 6.816743 27 C 2.840066 6.456603 8.560104 4.832805 5.542930 28 C 4.873356 8.815519 10.740556 3.509202 7.909230 29 C 4.222727 7.469090 9.602430 3.510193 6.836696 30 C 5.068972 8.593147 10.644475 2.595228 7.918900 31 C 6.470233 9.723406 11.790391 1.159907 9.240177 32 H 3.327751 4.961735 5.978090 10.939365 2.141034 33 H 2.958290 2.719631 4.199309 9.358077 2.164170 34 H 3.984477 3.304806 3.917193 10.987694 2.197616 35 H 2.806595 5.333235 7.109626 9.343504 2.828949 36 H 4.067806 5.511706 6.830686 11.088611 2.770944 37 H 3.275216 6.411636 7.883534 10.193971 3.500334 38 H 3.767296 1.994492 4.084703 9.645645 1.934833 39 H 5.244922 3.546446 4.833607 11.460804 2.712246 40 H 7.577527 5.918594 5.380263 15.024174 4.726070 41 H 7.553716 5.223286 5.576264 13.927970 4.711129 42 H 6.370299 3.227705 2.152409 12.887431 3.924276 43 H 3.356420 7.349210 8.728596 7.731819 5.807145 44 H 7.161164 2.101089 2.150113 11.994339 4.924054 45 H 4.090994 8.427726 10.126023 5.633784 7.124796 46 H 2.470222 5.641776 7.812012 5.650901 4.739329 47 H 5.836340 9.796675 11.662129 3.491277 8.897573 48 H 4.855122 7.553076 9.741011 3.492709 7.149235 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843075 4.491971 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406961 5.888879 4.292914 2.217589 19 C 4.448665 4.387792 2.448884 4.865585 5.831361 20 C 4.742548 4.799644 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455770 6.032741 5.411966 22 C 3.915522 4.547901 6.180640 4.770631 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517356 7.019195 5.351661 3.585572 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159807 6.697118 8.324842 6.588087 4.722602 27 C 5.223605 5.702501 7.005806 5.439307 4.124995 28 C 7.353195 7.809772 9.421978 7.673059 5.972285 29 C 6.584910 6.972254 8.273929 6.707061 5.509740 30 C 7.536858 7.930488 9.400815 7.725784 6.302171 31 C 8.917549 9.253803 10.702380 9.039735 7.719360 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068254 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778764 3.754288 39 H 3.750654 3.881730 2.129997 3.627297 4.936290 40 H 5.162449 5.067567 3.424270 5.647791 6.474506 41 H 5.623020 5.708152 3.422477 5.388866 7.022415 42 H 4.986645 2.864443 3.751615 6.271705 5.565987 43 H 4.950511 5.418664 7.180141 5.814024 3.496090 44 H 6.467816 4.457815 4.880296 7.254507 7.021403 45 H 6.338988 6.915975 8.606231 6.862057 4.846493 46 H 4.579270 5.054849 6.143976 4.723247 3.723813 47 H 8.289085 8.736005 10.413641 8.629522 6.866354 48 H 7.051658 7.371457 8.509377 7.060976 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150153 6.834366 4.228055 4.783239 22 C 6.653983 7.279243 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898628 7.768206 1.475717 9.252274 9.141088 25 C 4.679803 4.176697 7.309261 5.291816 4.839189 26 C 9.122446 9.132791 2.510165 10.487816 10.500070 27 C 8.070577 7.526653 2.483628 9.377303 8.904955 28 C 10.311119 10.121036 3.780564 11.669254 11.501255 29 C 9.388986 8.691891 3.763270 10.677538 10.058603 30 C 10.432037 9.925713 4.269777 11.757009 11.303139 31 C 11.779575 11.144972 5.705075 13.089558 12.511970 32 H 2.752653 3.847534 4.310249 3.981529 4.817568 33 H 4.137885 4.472833 3.614602 5.461303 5.724954 34 H 2.924116 4.162141 4.691559 4.203938 5.160134 35 H 4.569074 3.833387 4.108218 5.591185 4.990708 36 H 3.382822 3.002416 5.356052 4.169243 3.852652 37 H 4.562529 4.628514 4.322242 5.530365 5.582846 38 H 3.997691 2.875659 4.910850 5.046244 4.189729 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408180 4.635777 7.084792 4.055943 5.149447 43 H 7.571038 8.316340 2.212137 8.915890 9.573273 44 H 5.564338 4.715877 8.036221 6.059587 5.269560 45 H 9.261013 9.534277 2.740454 10.626895 10.874320 46 H 7.292842 6.555290 2.672250 8.557461 7.925288 47 H 11.250937 11.156315 4.655165 12.616702 12.534240 48 H 9.713949 8.762342 4.630497 10.948697 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794002 8.842632 0.000000 24 C 7.836934 2.538235 9.782026 0.000000 25 C 2.090758 7.714249 5.337651 8.011816 0.000000 26 C 8.962213 3.032470 11.089391 1.400410 9.214449 27 C 7.904826 3.763394 9.719281 1.400180 7.717780 28 C 9.991594 4.412565 12.187474 2.421603 10.032155 29 C 9.051628 4.946520 10.949366 2.421763 8.671741 30 C 10.032928 5.208665 12.125536 2.794252 9.787097 31 C 11.264359 6.620028 13.397117 4.229573 10.866894 32 H 4.832399 4.221650 4.844490 5.693783 5.970315 33 H 3.239831 3.839524 6.111256 4.610123 3.884120 34 H 2.644985 4.512839 5.148844 5.949097 4.135965 35 H 6.342228 4.879196 5.738597 4.915896 6.512686 36 H 6.020580 5.792046 4.340017 6.411937 6.495225 37 H 6.910548 4.657972 5.956821 5.393544 7.551831 38 H 3.706196 5.655069 5.089515 5.584816 3.186870 39 H 4.601345 7.259730 3.369525 7.387657 4.190745 40 H 4.716431 8.514385 2.161245 9.971980 6.020268 41 H 5.589516 9.419018 2.144021 9.810779 5.315666 42 H 1.080335 6.930130 4.875690 8.206700 3.150129 43 H 7.622425 1.079864 9.812704 2.942943 8.518559 44 H 3.134926 8.552261 5.900720 8.602971 1.080376 45 H 9.178657 2.745578 11.343458 2.162023 9.655673 46 H 7.215306 4.024586 8.804386 2.146265 6.909386 47 H 10.891877 5.076196 13.183340 3.404404 10.994675 48 H 9.318847 5.884795 11.090361 3.404816 8.700822 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526061 8.390385 33 H 5.750891 4.818766 6.824251 6.056684 6.956160 34 H 7.015405 6.353405 8.221955 7.663018 8.508038 35 H 6.210141 4.757939 7.160889 5.938375 7.045199 36 H 7.669188 6.419494 8.737466 7.657859 8.733879 37 H 6.493494 5.652937 7.607483 6.899583 7.785972 38 H 6.944179 5.172098 7.784645 6.247505 7.483229 39 H 8.780655 6.968221 9.661184 8.040832 9.333629 40 H 11.149556 10.204537 12.379713 11.532008 12.556110 41 H 11.192496 9.447380 12.120999 10.522470 11.817601 42 H 9.263696 8.440799 10.375433 9.645372 10.549603 43 H 2.930444 4.299413 4.259048 5.300297 5.283870 44 H 9.809222 8.158491 10.519586 8.993229 10.147674 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270191 3.313882 0.000000 34 H 9.872141 2.594750 1.778499 0.000000 35 H 8.294535 3.058488 4.278972 4.728824 0.000000 36 H 10.021388 2.493458 4.742651 4.532192 1.775994 37 H 9.104900 2.475120 4.897098 4.856678 1.774472 38 H 8.649767 4.034890 2.569637 3.478566 3.478436 39 H 10.483965 4.302100 4.508540 4.618771 3.515520 40 H 13.915347 4.512835 6.141361 4.679014 6.467926 41 H 12.962923 5.792885 6.572441 6.160344 5.545473 42 H 11.829375 4.755467 3.633466 2.541231 6.740819 43 H 6.623977 5.157245 4.670327 5.287187 5.937304 44 H 11.132178 6.907459 4.774196 5.187606 7.119975 45 H 4.583851 6.829563 6.007276 7.069175 6.643103 46 H 4.598123 5.586618 4.273133 5.818258 3.954994 47 H 2.675286 8.948474 7.739536 9.080433 8.161411 48 H 2.675750 8.057727 6.506957 8.166085 6.183204 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143447 4.684446 2.397746 0.000000 40 H 4.979157 6.186093 6.023262 4.948233 0.000000 41 H 4.515215 6.282281 4.737421 2.494679 4.297680 42 H 6.246851 7.042604 4.523127 5.258049 4.312493 43 H 6.830866 5.624808 6.643517 8.317698 9.353748 44 H 7.182728 8.308134 3.710952 4.566098 6.818804 45 H 7.950122 6.656919 7.497091 9.292696 11.200918 46 H 5.626332 5.096701 4.213140 5.940949 9.436961 47 H 9.706073 8.494140 8.831156 10.722207 13.289953 48 H 7.927362 7.346590 6.302296 8.005915 11.860419 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462230 7.600861 0.000000 44 H 5.546843 4.165933 9.359542 0.000000 45 H 11.636225 9.358132 2.296367 10.332108 0.000000 46 H 8.423867 7.820467 4.765314 7.320221 4.294493 47 H 13.174208 11.229154 4.716387 11.492245 2.455403 48 H 10.457915 10.006284 6.316235 8.899060 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695701084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274420380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3455 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 948. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 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 0.000000478 -0.000003178 -0.000002113 2 9 0.000000326 -0.000002070 -0.000000421 3 9 -0.000000282 0.000001774 0.000000307 4 8 -0.000000226 0.000001530 0.000000559 5 7 0.000000059 -0.000000748 0.000002864 6 7 -0.000000020 -0.000000284 -0.000001462 7 7 -0.000000051 0.000000388 0.000003784 8 7 0.000000127 -0.000000660 0.000005216 9 7 -0.000000375 0.000001815 -0.000000322 10 6 -0.000000049 0.000000147 0.000000154 11 6 0.000000040 -0.000000348 -0.000001598 12 6 0.000000185 -0.000001159 0.000001334 13 6 -0.000000126 0.000000595 0.000000175 14 6 -0.000000210 0.000001038 -0.000002795 15 6 0.000000172 -0.000001173 -0.000001659 16 6 0.000000076 -0.000000485 -0.000000107 17 6 -0.000000288 0.000002115 0.000000519 18 6 0.000000208 -0.000001413 -0.000001611 19 6 0.000000079 -0.000000154 -0.000000009 20 6 -0.000000413 0.000002559 0.000000497 21 6 0.000000457 -0.000001643 0.000003778 22 6 0.000000422 -0.000002922 -0.000001861 23 6 -0.000000244 0.000001391 0.000000266 24 6 0.000000150 -0.000000689 -0.000001323 25 6 0.000000079 0.000000521 0.000004889 26 6 0.000000189 -0.000001604 -0.000001745 27 6 -0.000000140 0.000000838 -0.000000675 28 6 0.000000102 -0.000001005 -0.000001373 29 6 -0.000000351 0.000001521 -0.000000464 30 6 -0.000000221 0.000000596 -0.000000820 31 6 0.000000048 0.000001317 -0.000000673 32 1 0.000000185 -0.000001259 -0.000001997 33 1 0.000000233 -0.000001358 0.000001463 34 1 0.000000401 -0.000002331 0.000000928 35 1 -0.000000357 0.000001961 -0.000002465 36 1 -0.000000285 0.000001576 -0.000002788 37 1 -0.000000169 0.000000639 -0.000004034 38 1 -0.000000237 0.000001631 0.000001709 39 1 -0.000000486 0.000003018 0.000000646 40 1 0.000000162 -0.000001077 -0.000000259 41 1 -0.000000595 0.000003774 0.000000749 42 1 0.000000483 -0.000002568 0.000003308 43 1 0.000000599 -0.000003931 -0.000002054 44 1 -0.000000154 0.000001486 0.000005894 45 1 0.000000419 -0.000002777 -0.000002326 46 1 -0.000000251 0.000001528 -0.000000359 47 1 0.000000269 -0.000001635 -0.000001825 48 1 -0.000000420 0.000002710 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001626 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 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 110 189 DE= -1.96D-11 DEPred=-4.31D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00298 0.00328 0.00415 0.00489 0.00614 Eigenvalues --- 0.00810 0.01102 0.01272 0.01514 0.01640 Eigenvalues --- 0.01858 0.01975 0.02022 0.02101 0.02135 Eigenvalues --- 0.02151 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02217 0.02231 0.02252 0.02258 0.02281 Eigenvalues --- 0.02286 0.02306 0.02325 0.02431 0.02508 Eigenvalues --- 0.02561 0.02780 0.03696 0.04174 0.04527 Eigenvalues --- 0.05006 0.05290 0.05505 0.05619 0.05656 Eigenvalues --- 0.05736 0.06000 0.06603 0.07037 0.07162 Eigenvalues --- 0.07883 0.08676 0.09022 0.09349 0.12627 Eigenvalues --- 0.14614 0.15349 0.15400 0.15895 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16015 0.16019 Eigenvalues --- 0.16037 0.16163 0.16177 0.16440 0.17221 Eigenvalues --- 0.18176 0.19895 0.22026 0.22128 0.22578 Eigenvalues --- 0.22998 0.23095 0.23289 0.24095 0.24268 Eigenvalues --- 0.24604 0.24893 0.24965 0.25213 0.25301 Eigenvalues --- 0.25940 0.26039 0.26759 0.27575 0.28316 Eigenvalues --- 0.29249 0.29723 0.30819 0.31392 0.32312 Eigenvalues --- 0.33049 0.33785 0.34338 0.34526 0.34541 Eigenvalues --- 0.34667 0.34759 0.34845 0.35292 0.35470 Eigenvalues --- 0.35499 0.35533 0.35618 0.35682 0.35736 Eigenvalues --- 0.35783 0.36047 0.36289 0.36379 0.36565 Eigenvalues --- 0.37000 0.40885 0.42161 0.42730 0.43211 Eigenvalues --- 0.43634 0.44331 0.45194 0.46102 0.46788 Eigenvalues --- 0.46922 0.47608 0.47666 0.47884 0.48507 Eigenvalues --- 0.48682 0.49456 0.49828 0.51010 0.52377 Eigenvalues --- 0.52642 0.53746 0.55372 0.56539 0.61416 Eigenvalues --- 0.65425 0.65997 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.53925871D-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= 2.98480969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.05701 D12 3.12070 0.00000 0.00000 -0.00000 -0.00000 3.12070 D13 1.97175 0.00000 0.00000 0.00001 0.00001 1.97176 D14 -2.22567 0.00000 0.00000 0.00001 0.00001 -2.22566 D15 -0.16198 0.00000 0.00000 0.00001 0.00001 -0.16198 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00001 -0.00001 -3.02864 D19 0.11914 0.00000 0.00000 -0.00001 -0.00001 0.11914 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12645 0.00000 0.00000 0.00001 0.00001 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98440 0.00000 0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 0.00000 0.00000 0.00000 -0.81768 D35 1.22809 0.00000 0.00000 0.00000 0.00000 1.22810 D36 1.17815 0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93424 0.00000 0.00000 0.00000 0.00000 -2.93423 D38 -0.88846 0.00000 0.00000 0.00000 0.00000 -0.88845 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 0.00000 0.00000 0.00001 0.00001 -3.06855 D49 0.06725 0.00000 0.00000 0.00001 0.00001 0.06726 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99535 0.00000 0.00000 0.00001 0.00001 -1.99534 D52 -0.96662 0.00000 0.00000 0.00001 0.00001 -0.96661 D53 2.16919 0.00000 0.00000 0.00001 0.00001 2.16920 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10935 -0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93037 0.00000 0.00000 0.00002 0.00002 1.93039 D64 -1.22092 0.00000 0.00000 0.00002 0.00002 -1.22089 D65 -2.17150 0.00000 0.00000 0.00002 0.00002 -2.17148 D66 0.96040 0.00000 0.00000 0.00002 0.00002 0.96042 D67 -0.10447 0.00000 0.00000 0.00002 0.00002 -0.10445 D68 3.02743 0.00000 0.00000 0.00002 0.00002 3.02746 D69 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 0.00000 0.00000 0.00000 3.13838 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 -0.00000 0.00000 -0.00001 -0.00001 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92710 0.00000 0.00000 0.00001 0.00001 -2.92709 D90 0.21616 0.00000 0.00000 0.00002 0.00002 0.21618 D91 0.22935 0.00000 0.00000 0.00002 0.00002 0.22937 D92 -2.91058 0.00000 0.00000 0.00002 0.00002 -2.91055 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000035 0.000004 NO Predicted change in Energy=-2.290820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705590 2.595681 2 9 0 -3.549864 -0.990086 1.769182 3 9 0 -6.992514 -0.954748 -1.395873 4 8 0 -0.814892 0.233563 -1.268225 5 7 0 -2.115180 2.018402 0.699874 6 7 0 1.554669 -1.054380 0.250365 7 7 0 -1.846335 2.725098 -0.422585 8 7 0 -3.654743 3.571719 0.625234 9 7 0 8.629441 0.996715 -1.668653 10 6 0 -1.513360 -0.223598 -0.136431 11 6 0 -0.879291 -1.582899 0.286748 12 6 0 -1.363327 0.816513 1.001534 13 6 0 -2.998600 -0.432836 -0.467602 14 6 0 -0.818273 -2.562444 -0.889767 15 6 0 0.488371 -1.411269 0.896978 16 6 0 -3.943184 -0.800806 0.488956 17 6 0 -3.470803 -0.251747 -1.767523 18 6 0 2.657443 -0.985995 1.075778 19 6 0 -5.286575 -0.982281 0.210858 20 6 0 -4.810223 -0.423511 -2.099737 21 6 0 -3.199221 2.529251 1.301065 22 6 0 2.415491 -1.303237 2.383774 23 6 0 -5.696064 -0.785842 -1.098627 24 6 0 3.952178 -0.574308 0.499659 25 6 0 -2.796550 3.644121 -0.421198 26 6 0 5.150536 -0.725533 1.208330 27 6 0 3.987663 -0.017214 -0.784433 28 6 0 6.355398 -0.321153 0.656526 29 6 0 5.187259 0.388657 -1.347557 30 6 0 6.376801 0.239227 -0.626044 31 6 0 7.622602 0.657913 -1.202957 32 1 0 -1.531826 -1.999896 1.058747 33 1 0 -0.308619 1.079667 1.102008 34 1 0 -1.729288 0.428591 1.951041 35 1 0 -0.158134 -2.178181 -1.668071 36 1 0 -1.813835 -2.714025 -1.313556 37 1 0 -0.436556 -3.528316 -0.550767 38 1 0 -1.009707 1.181035 -1.368063 39 1 0 -2.757250 0.024988 -2.533766 40 1 0 -5.983820 -1.264614 0.989185 41 1 0 -5.164377 -0.280520 -3.113269 42 1 0 -3.607878 2.119716 2.213427 43 1 0 3.100204 -1.310142 3.218776 44 1 0 -2.865070 4.390450 -1.199343 45 1 0 5.151559 -1.173671 2.195710 46 1 0 3.060926 0.095276 -1.334402 47 1 0 7.278849 -0.442958 1.210976 48 1 0 5.206565 0.821714 -2.341188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447318 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601471 4.266524 6.292169 0.000000 5 N 5.072932 3.500391 6.084420 2.958008 0.000000 6 N 2.560173 5.326087 8.704848 3.095114 4.807478 7 N 5.961471 4.637719 6.400915 2.826080 1.353369 8 N 7.157617 4.704219 5.976160 4.774225 2.188291 9 N 9.348759 12.810213 15.745733 9.483573 11.049916 10 C 3.851424 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111431 6.371600 2.391991 3.829813 12 C 3.662662 2.938372 6.369669 2.406744 1.449420 13 C 5.013803 2.370152 4.133453 2.419435 2.855171 14 C 3.921308 4.123580 6.400163 2.821506 5.019271 15 C 1.745436 4.152768 7.837679 3.015306 4.310449 16 C 5.233193 1.352592 3.588132 3.734142 3.366603 17 C 6.249752 3.613817 3.610372 2.745667 3.616537 18 C 2.534640 6.245917 9.961511 4.363345 5.652047 19 C 6.540930 2.333366 2.343623 4.864351 4.393288 20 C 7.397922 4.108289 2.353728 4.133500 4.589555 21 C 5.940816 3.567607 5.813846 4.190043 1.340725 22 C 1.715844 6.005102 10.144838 5.112164 5.864792 23 C 7.495837 3.587786 1.340772 4.989367 4.890922 24 C 3.982047 7.620052 11.114138 5.148109 6.601141 25 C 7.097687 5.180841 6.301246 4.034394 2.089026 26 C 4.706724 8.722472 12.421276 6.529895 7.783209 27 C 4.968613 8.017590 11.037079 4.833371 6.602393 28 C 6.080644 9.989980 13.519636 7.444826 8.787838 29 C 6.287029 9.378290 12.253732 6.004679 7.757168 30 C 6.760104 10.285281 13.444583 7.220310 8.777088 31 C 8.191296 11.677907 14.705085 8.448410 10.014794 32 H 2.775941 2.365780 6.077550 3.304109 4.076250 33 H 3.336587 3.903161 7.419751 2.567140 2.075235 34 H 3.342431 2.315213 6.388819 3.352288 2.059571 35 H 4.387224 4.972938 6.948355 2.531347 5.200817 36 H 4.788410 3.935611 5.469968 3.112590 5.151755 37 H 3.828395 4.638692 7.093522 3.848326 5.928572 38 H 5.213376 4.583500 6.352663 0.972432 2.489903 39 H 6.456333 4.491545 4.493568 2.327628 3.852581 40 H 6.947514 2.570584 2.608060 5.835945 5.082152 41 H 8.350634 5.191191 2.597330 4.752525 5.396546 42 H 5.819469 3.141908 5.825388 4.845642 2.128205 43 H 2.452852 6.813748 11.103344 6.151762 6.680143 44 H 8.044397 6.183143 6.756151 4.635481 3.129852 45 H 4.440708 8.713805 12.665935 7.041143 8.076655 46 H 4.896765 7.383277 10.108313 3.878848 5.884621 47 H 6.781884 10.856886 14.516522 8.491924 9.724573 48 H 7.107950 9.841383 12.363939 6.144519 8.017984 6 7 8 9 10 6 N 0.000000 7 N 5.128756 0.000000 8 N 6.977055 2.255001 0.000000 9 N 7.611965 10.690270 12.759065 0.000000 10 C 3.201970 2.981201 4.423808 10.330212 0.000000 11 C 2.490947 4.471819 5.864111 10.044599 1.558469 12 C 3.546716 2.429837 3.603241 10.344940 1.548969 13 C 4.651242 3.361887 4.202532 11.776989 1.536031 14 C 3.033976 5.406780 6.925947 10.125886 2.553598 15 C 1.297101 4.929668 6.486093 8.868927 2.546649 16 C 5.508867 4.202342 4.384146 12.882440 2.574553 17 C 5.474620 3.648199 4.514201 12.164881 2.548105 18 C 1.379164 6.025057 7.798681 6.864969 4.409795 19 C 6.841738 5.097172 4.855254 14.181131 3.864371 20 C 6.814163 4.638017 4.972168 13.521369 3.842374 21 C 6.045317 2.199915 1.323249 12.291669 3.533652 22 C 2.313953 6.501253 7.981566 7.766925 4.790921 23 C 7.380042 5.253964 5.111459 14.447232 4.328620 24 C 2.457776 6.734936 8.664327 5.389478 5.513594 25 C 6.438946 1.321936 1.355270 11.794837 4.084963 26 C 3.735786 7.970128 9.815260 4.831764 6.816732 27 C 2.840066 6.456527 8.560021 4.832804 5.542901 28 C 4.873355 8.815472 10.740501 3.509203 7.909213 29 C 4.222727 7.469001 9.602333 3.510192 6.836665 30 C 5.068971 8.593074 10.644392 2.595228 7.918875 31 C 6.470232 9.723323 11.790295 1.159907 9.240149 32 H 3.327752 4.961736 5.978094 10.939366 2.141034 33 H 2.958259 2.719631 4.199307 9.358010 2.164170 34 H 3.984455 3.304806 3.917192 10.987640 2.197616 35 H 2.806603 5.333236 7.109632 9.343524 2.828949 36 H 4.067812 5.511709 6.830697 11.088629 2.770945 37 H 3.275232 6.411637 7.883540 10.194011 3.500335 38 H 3.767282 1.994494 4.084706 9.645594 1.934833 39 H 5.244909 3.546470 4.833640 11.460776 2.712245 40 H 7.577525 5.918587 5.380257 15.024151 4.726070 41 H 7.553707 5.223306 5.576302 13.927945 4.711129 42 H 6.370274 3.227705 2.152409 12.887345 3.924278 43 H 3.356420 7.349212 8.728593 7.731818 5.807147 44 H 7.161140 2.101089 2.150113 11.994226 4.924057 45 H 4.090992 8.427716 10.126010 5.633785 7.124792 46 H 2.470223 5.641683 7.811916 5.650901 4.739294 47 H 5.836339 9.796637 11.662083 3.491277 8.897560 48 H 4.855123 7.552967 9.740891 3.492708 7.149197 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507426 2.898746 3.870190 2.494990 0.000000 16 C 3.168596 3.087737 1.393788 3.843087 4.491973 17 C 3.564819 3.640098 1.394835 3.625699 4.911121 18 C 3.672512 4.406941 5.888872 4.292919 2.217589 19 C 4.448669 4.387791 2.448883 4.865595 5.831363 20 C 4.742544 4.799649 2.438428 4.687721 6.166933 21 C 4.829151 2.528576 3.455777 6.032746 5.411961 22 C 3.915522 4.547900 6.180640 4.770629 2.436396 23 C 5.075024 5.074527 2.792690 5.195458 6.528463 24 C 4.940210 5.517323 7.019182 5.351672 3.585572 25 C 5.612380 3.474718 4.082225 6.531048 6.171326 26 C 6.159805 6.697095 8.324832 6.588090 4.722601 27 C 5.223604 5.702444 7.005782 5.439330 4.124994 28 C 7.353194 7.809739 9.421964 7.673067 5.972284 29 C 6.584908 6.972192 8.273902 6.707085 5.509739 30 C 7.536856 7.930438 9.400793 7.725801 6.302170 31 C 8.917547 9.253748 10.702355 9.039754 7.719359 32 H 1.093468 2.822025 2.633789 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182330 2.623356 34 H 2.745625 1.089025 2.864095 4.224503 3.068248 35 H 2.166967 4.188971 3.543388 1.090504 2.754196 36 H 2.171127 4.245857 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224087 2.423409 2.714978 3.778763 3.754289 39 H 3.750644 3.881737 2.129997 3.627281 4.936283 40 H 5.162455 5.067564 3.424270 5.647805 6.474509 41 H 5.623013 5.708159 3.422477 5.388856 7.022410 42 H 4.986646 2.864443 3.751621 6.271709 5.565982 43 H 4.950511 5.418665 7.180143 5.814021 3.496090 44 H 6.467820 4.457816 4.880304 7.254513 7.021401 45 H 6.338987 6.915969 8.606228 6.862051 4.846492 46 H 4.579269 5.054779 6.143947 4.723278 3.723811 47 H 8.289084 8.735980 10.413630 8.629526 6.866354 48 H 7.051656 7.371384 8.509345 7.061007 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629248 6.795504 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134268 2.424456 0.000000 21 C 3.507461 4.150174 6.834341 4.228056 4.783261 22 C 6.653985 7.279241 1.367493 8.009144 8.549077 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898617 7.768192 1.475717 9.252265 9.141076 25 C 4.679800 4.176721 7.309237 5.291816 4.839214 26 C 9.122440 9.132780 2.510165 10.487810 10.500059 27 C 8.070556 7.526632 2.483628 9.377284 8.904936 28 C 10.311108 10.121021 3.780564 11.669244 11.501241 29 C 9.388962 8.691866 3.763269 10.677515 10.058580 30 C 10.432018 9.925691 4.269777 11.756991 11.303119 31 C 11.779552 11.144947 5.705074 13.089536 12.511947 32 H 2.752658 3.847527 4.310250 3.981532 4.817562 33 H 4.137882 4.472838 3.614577 5.461302 5.724958 34 H 2.924114 4.162145 4.691540 4.203937 5.160139 35 H 4.569084 3.833382 4.108222 5.591195 4.990705 36 H 3.382837 3.002406 5.356056 4.169256 3.852645 37 H 4.562541 4.628505 4.322253 5.530376 5.582839 38 H 3.997687 2.875661 4.910841 5.046239 4.189730 39 H 3.350407 1.082991 6.585574 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163344 8.900937 3.399592 1.083106 42 H 3.408178 4.635794 7.084767 4.055945 5.149468 43 H 7.571040 8.316340 2.212136 8.915892 9.573272 44 H 5.564335 4.715902 8.036198 6.059587 5.269587 45 H 9.261014 9.534269 2.740454 10.626896 10.874314 46 H 7.292815 6.555265 2.672249 8.557437 7.925267 47 H 11.250929 11.156301 4.655166 12.616695 12.534227 48 H 9.713918 8.762313 4.630496 10.948668 10.096777 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794016 8.842631 0.000000 24 C 7.836890 2.538235 9.782016 0.000000 25 C 2.090758 7.714246 5.337664 8.011770 0.000000 26 C 8.962180 3.032472 11.089383 1.400409 9.214414 27 C 7.904751 3.763392 9.719263 1.400180 7.717698 28 C 9.991546 4.412567 12.187462 2.421603 10.032101 29 C 9.051541 4.946518 10.949344 2.421763 8.671643 30 C 10.032854 5.208664 12.125517 2.794252 9.787014 31 C 11.264275 6.620027 13.397096 4.229572 10.866799 32 H 4.832401 4.221651 4.844488 5.693784 5.970318 33 H 3.239830 3.839522 6.111258 4.610081 3.884119 34 H 2.644985 4.512835 5.148847 5.949065 4.135965 35 H 6.342231 4.879193 5.738601 4.915905 6.512690 36 H 6.020588 5.792044 4.340021 6.411946 6.495233 37 H 6.910551 4.657969 5.956823 5.393565 7.551835 38 H 3.706198 5.655074 5.089513 5.584793 3.186873 39 H 4.601370 7.259727 3.369525 7.387641 4.190778 40 H 4.716426 8.514388 2.161245 9.971972 6.020261 41 H 5.589544 9.419015 2.144021 9.810767 5.315699 42 H 1.080335 6.930123 4.875704 8.206657 3.150129 43 H 7.622421 1.079864 9.812705 2.942942 8.518559 44 H 3.134926 8.552259 5.900735 8.602924 1.080376 45 H 9.178647 2.745583 11.343456 2.162023 9.655660 46 H 7.215217 4.024582 8.804364 2.146265 6.909289 47 H 10.891837 5.076199 13.183330 3.404404 10.994630 48 H 9.318741 5.884792 11.090334 3.404816 8.700701 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147609 8.073925 7.526061 8.390386 33 H 5.750864 4.818697 6.824213 6.056612 6.956102 34 H 7.015384 6.353353 8.221925 7.662961 8.507991 35 H 6.210141 4.757965 7.160894 5.938402 7.045216 36 H 7.669190 6.419513 8.737473 7.657879 8.733894 37 H 6.493505 5.652977 7.607502 6.899627 7.786005 38 H 6.944163 5.172052 7.784619 6.247453 7.483188 39 H 8.780640 6.968199 9.661166 8.040807 9.333606 40 H 11.149553 10.204519 12.379705 11.531985 12.556093 41 H 11.192484 9.447362 12.120983 10.522448 11.817582 42 H 9.263665 8.440727 10.375387 9.645290 10.549533 43 H 2.930448 4.299410 4.259051 5.300294 5.283869 44 H 9.809186 8.158406 10.519529 8.993126 10.147586 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270128 3.313882 0.000000 34 H 9.872089 2.594750 1.778499 0.000000 35 H 8.294553 3.058488 4.278967 4.728822 0.000000 36 H 10.021404 2.493458 4.742650 4.532194 1.775994 37 H 9.104938 2.475120 4.897095 4.856677 1.774472 38 H 8.649721 4.034890 2.569640 3.478566 3.478435 39 H 10.483939 4.302089 4.508547 4.618777 3.515506 40 H 13.915327 4.512841 6.141359 4.679012 6.467939 41 H 12.962901 5.792876 6.572447 6.160350 5.545466 42 H 11.829295 4.755469 3.633464 2.541230 6.740822 43 H 6.623975 5.157246 4.670328 5.287186 5.937300 44 H 11.132076 6.907463 4.774195 5.187606 7.119981 45 H 4.583851 6.829565 6.007268 7.069170 6.643093 46 H 4.598123 5.586616 4.273050 5.818195 3.955033 47 H 2.675286 8.948476 7.739505 9.080410 8.161411 48 H 2.675750 8.057726 6.506873 8.166017 6.183240 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813985 0.000000 39 H 3.143427 4.684429 2.397752 0.000000 40 H 4.979175 6.186109 6.023256 4.948233 0.000000 41 H 4.515202 6.282268 4.737423 2.494679 4.297680 42 H 6.246860 7.042607 4.523128 5.258070 4.312489 43 H 6.830864 5.624803 6.643524 8.317696 9.353750 44 H 7.182737 8.308140 3.710955 4.566133 6.818798 45 H 7.950117 6.656915 7.497087 9.292685 11.200922 46 H 5.626357 5.096751 4.213081 5.940924 9.436937 47 H 9.706076 8.494153 8.831135 10.722190 13.289948 48 H 7.927389 7.346644 6.302231 8.005886 11.860391 41 42 43 44 45 41 H 0.000000 42 H 6.046281 0.000000 43 H 10.462228 7.600856 0.000000 44 H 5.546881 4.165933 9.359541 0.000000 45 H 11.636216 9.358122 2.296377 10.332094 0.000000 46 H 8.423847 7.820383 4.765309 7.320122 4.294493 47 H 13.174193 11.229116 4.716391 11.492196 2.455404 48 H 10.457891 10.006185 6.316230 8.898931 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833514 0.0627592 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2706873315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2285592578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 392. 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 3.33D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000470 -0.000003146 -0.000002083 2 9 0.000000356 -0.000002096 -0.000000394 3 9 -0.000000295 0.000001778 0.000000319 4 8 -0.000000295 0.000001584 0.000000490 5 7 0.000000270 -0.000000809 0.000003056 6 7 0.000000055 -0.000000396 -0.000001382 7 7 0.000000057 0.000000649 0.000003485 8 7 0.000000313 -0.000000780 0.000004981 9 7 -0.000000313 0.000001732 -0.000000313 10 6 0.000000030 0.000000173 0.000000150 11 6 0.000000061 -0.000000355 -0.000001696 12 6 0.000000217 -0.000001282 0.000001304 13 6 0.000000021 0.000000610 0.000000174 14 6 -0.000000212 0.000001069 -0.000002778 15 6 0.000000227 -0.000001101 -0.000001639 16 6 0.000000043 -0.000000639 0.000000033 17 6 -0.000000413 0.000002185 0.000000342 18 6 0.000000122 -0.000001320 -0.000001607 19 6 -0.000000102 -0.000000200 -0.000000190 20 6 -0.000000478 0.000002574 0.000000577 21 6 0.000000074 -0.000001435 0.000003776 22 6 0.000000480 -0.000002913 -0.000001940 23 6 -0.000000088 0.000001384 0.000000277 24 6 0.000000096 -0.000000752 -0.000001337 25 6 -0.000000087 0.000000476 0.000005115 26 6 0.000000209 -0.000001537 -0.000001798 27 6 -0.000000198 0.000000821 -0.000000610 28 6 0.000000099 -0.000000957 -0.000001516 29 6 -0.000000195 0.000001497 -0.000000425 30 6 -0.000000113 0.000000555 -0.000000771 31 6 -0.000000128 0.000001359 -0.000000653 32 1 0.000000126 -0.000001311 -0.000001960 33 1 0.000000231 -0.000001307 0.000001415 34 1 0.000000391 -0.000002323 0.000000998 35 1 -0.000000367 0.000001977 -0.000002439 36 1 -0.000000339 0.000001569 -0.000002808 37 1 -0.000000162 0.000000633 -0.000004020 38 1 -0.000000198 0.000001606 0.000001740 39 1 -0.000000467 0.000003101 0.000000682 40 1 0.000000203 -0.000001116 -0.000000262 41 1 -0.000000579 0.000003810 0.000000798 42 1 0.000000457 -0.000002646 0.000003389 43 1 0.000000592 -0.000003959 -0.000002051 44 1 -0.000000127 0.000001418 0.000005923 45 1 0.000000392 -0.000002725 -0.000002245 46 1 -0.000000244 0.000001495 -0.000000365 47 1 0.000000220 -0.000001594 -0.000001820 48 1 -0.000000411 0.000002643 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000059 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 110 190 DE= 4.32D-11 DEPred=-2.29D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00329 0.00421 0.00490 0.00522 Eigenvalues --- 0.00722 0.01102 0.01271 0.01512 0.01631 Eigenvalues --- 0.01858 0.01973 0.02025 0.02101 0.02134 Eigenvalues --- 0.02151 0.02178 0.02196 0.02205 0.02213 Eigenvalues --- 0.02217 0.02231 0.02251 0.02258 0.02280 Eigenvalues --- 0.02286 0.02297 0.02322 0.02439 0.02509 Eigenvalues --- 0.02560 0.02776 0.03682 0.04153 0.04532 Eigenvalues --- 0.05005 0.05300 0.05503 0.05619 0.05659 Eigenvalues --- 0.05743 0.06001 0.06607 0.07002 0.07138 Eigenvalues --- 0.07887 0.08682 0.09035 0.09350 0.12632 Eigenvalues --- 0.14621 0.15362 0.15445 0.15898 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16037 0.16165 0.16177 0.16444 0.17222 Eigenvalues --- 0.18176 0.19952 0.22028 0.22128 0.22599 Eigenvalues --- 0.22999 0.23099 0.23287 0.24096 0.24277 Eigenvalues --- 0.24604 0.24892 0.24966 0.25214 0.25304 Eigenvalues --- 0.25941 0.26054 0.26757 0.27573 0.28309 Eigenvalues --- 0.29258 0.29725 0.30812 0.31434 0.32313 Eigenvalues --- 0.33094 0.33782 0.34342 0.34526 0.34540 Eigenvalues --- 0.34668 0.34756 0.34850 0.35293 0.35475 Eigenvalues --- 0.35499 0.35535 0.35621 0.35682 0.35738 Eigenvalues --- 0.35799 0.36050 0.36262 0.36383 0.36569 Eigenvalues --- 0.36961 0.40891 0.42167 0.42729 0.43211 Eigenvalues --- 0.43620 0.44347 0.45232 0.46107 0.46787 Eigenvalues --- 0.46988 0.47654 0.47666 0.47938 0.48485 Eigenvalues --- 0.48944 0.49453 0.49823 0.51170 0.52375 Eigenvalues --- 0.52649 0.53758 0.55359 0.56556 0.61467 Eigenvalues --- 0.65523 0.66000 1.29159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.87475434D-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= 2.98560423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.535077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705543 2.595680 2 9 0 -3.549853 -0.990136 1.769170 3 9 0 -6.992512 -0.954773 -1.395875 4 8 0 -0.814900 0.233601 -1.268217 5 7 0 -2.115217 2.018408 0.699890 6 7 0 1.554681 -1.054359 0.250361 7 7 0 -1.846379 2.725113 -0.422564 8 7 0 -3.654811 3.571693 0.625246 9 7 0 8.629489 0.996612 -1.668666 10 6 0 -1.513365 -0.223578 -0.136428 11 6 0 -0.879280 -1.582875 0.286741 12 6 0 -1.363347 0.816527 1.001545 13 6 0 -2.998601 -0.432831 -0.467602 14 6 0 -0.818253 -2.562411 -0.889782 15 6 0 0.488379 -1.411238 0.896973 16 6 0 -3.943179 -0.800835 0.488950 17 6 0 -3.470811 -0.251716 -1.767518 18 6 0 2.657452 -0.985970 1.075777 19 6 0 -5.286568 -0.982322 0.210851 20 6 0 -4.810229 -0.423489 -2.099732 21 6 0 -3.199272 2.529232 1.301076 22 6 0 2.415494 -1.303198 2.383776 23 6 0 -5.696062 -0.785857 -1.098628 24 6 0 3.952194 -0.574304 0.499656 25 6 0 -2.796613 3.644117 -0.421180 26 6 0 5.150545 -0.725509 1.208345 27 6 0 3.987694 -0.017254 -0.784454 28 6 0 6.355414 -0.321155 0.656538 29 6 0 5.187299 0.388591 -1.347581 30 6 0 6.376833 0.239179 -0.626051 31 6 0 7.622642 0.657836 -1.202968 32 1 0 -1.531811 -1.999886 1.058736 33 1 0 -0.308644 1.079696 1.102022 34 1 0 -1.729306 0.428593 1.951049 35 1 0 -0.158119 -2.178135 -1.668083 36 1 0 -1.813815 -2.713997 -1.313572 37 1 0 -0.436527 -3.528281 -0.550790 38 1 0 -1.009721 1.181072 -1.368045 39 1 0 -2.757263 0.025047 -2.533756 40 1 0 -5.983807 -1.264683 0.989172 41 1 0 -5.164389 -0.280478 -3.113260 42 1 0 -3.607927 2.119686 2.213434 43 1 0 3.100204 -1.310100 3.218780 44 1 0 -2.865142 4.390448 -1.199323 45 1 0 5.151556 -1.173610 2.195742 46 1 0 3.060963 0.095219 -1.334437 47 1 0 7.278859 -0.442944 1.211002 48 1 0 5.206616 0.821612 -2.341227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752896 4.676608 0.000000 4 O 4.601463 4.266524 6.292171 0.000000 5 N 5.072917 3.500411 6.084409 2.958007 0.000000 6 N 2.560173 5.326085 8.704856 3.095131 4.807507 7 N 5.961456 4.637737 6.400904 2.826077 1.353370 8 N 7.157602 4.704239 5.976125 4.774218 2.188291 9 N 9.348760 12.810241 15.745768 9.483619 11.050015 10 C 3.851414 2.892439 5.669383 1.406347 2.467418 11 C 2.834922 3.111414 6.371602 2.391992 3.829814 12 C 3.662647 2.938383 6.369664 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855166 14 C 3.921317 4.123556 6.400164 2.821507 5.019270 15 C 1.745436 4.152756 7.837681 3.015308 4.310456 16 C 5.233178 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616517 18 C 2.534640 6.245915 9.961518 4.363358 5.652075 19 C 6.540918 2.333366 2.343623 4.864352 4.393291 20 C 7.397919 4.108290 2.353728 4.133502 4.589535 21 C 5.940801 3.567629 5.813820 4.190039 1.340725 22 C 1.715843 6.005091 10.144838 5.112167 5.864800 23 C 7.495829 3.587786 1.340772 4.989368 4.890912 24 C 3.982047 7.620059 11.114152 5.148133 6.601191 25 C 7.097672 5.180860 6.301221 4.034387 2.089026 26 C 4.706721 8.722470 12.421286 6.529915 7.783245 27 C 4.968616 8.017613 11.037106 4.833412 6.602479 28 C 6.080642 9.989986 13.519652 7.444854 8.787891 29 C 6.287032 9.378318 12.253764 6.004724 7.757266 30 C 6.760105 10.285301 13.444610 7.220349 8.777169 31 C 8.191297 11.677932 14.705117 8.448453 10.014886 32 H 2.775940 2.365757 6.077551 3.304109 4.076250 33 H 3.336572 3.903169 7.419747 2.567140 2.075234 34 H 3.342415 2.315225 6.388813 3.352288 2.059572 35 H 4.387232 4.972919 6.948355 2.531348 5.200818 36 H 4.788417 3.935585 5.469967 3.112590 5.151750 37 H 3.828411 4.638663 7.093521 3.848327 5.928571 38 H 5.213361 4.583507 6.352668 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327629 3.852555 40 H 6.947498 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597329 4.752526 5.396520 42 H 5.819455 3.141932 5.825361 4.845639 2.128205 43 H 2.452851 6.813737 11.103342 6.151764 6.680149 44 H 8.044383 6.183160 6.756123 4.635474 3.129852 45 H 4.440703 8.713791 12.665938 7.041155 8.076667 46 H 4.896771 7.383310 10.108344 3.878898 5.884724 47 H 6.781881 10.856887 14.516536 8.491948 9.724616 48 H 7.107954 9.841421 12.363978 6.144572 8.018102 6 7 8 9 10 6 N 0.000000 7 N 5.128786 0.000000 8 N 6.977085 2.255001 0.000000 9 N 7.611967 10.690383 12.759197 0.000000 10 C 3.201985 2.981199 4.423802 10.330251 0.000000 11 C 2.490948 4.471818 5.864106 10.044603 1.558469 12 C 3.546743 2.429836 3.603241 10.345010 1.548969 13 C 4.651253 3.361882 4.202516 11.777026 1.536031 14 C 3.033968 5.406777 6.925937 10.125865 2.553597 15 C 1.297101 4.929673 6.486098 8.868929 2.546652 16 C 5.508871 4.202348 4.384146 12.882472 2.574552 17 C 5.474636 3.648176 4.514159 12.164923 2.548106 18 C 1.379164 6.025086 7.798714 6.864970 4.409807 19 C 6.841743 5.097174 4.855246 14.181164 3.864371 20 C 6.814178 4.637994 4.972120 13.521410 3.842375 21 C 6.045346 2.199915 1.323248 12.291781 3.533648 22 C 2.313953 6.501261 7.981578 7.766926 4.790922 23 C 7.380051 5.253954 5.111428 14.447268 4.328620 24 C 2.457777 6.734991 8.664387 5.389479 5.513614 25 C 6.438976 1.321936 1.355270 11.794970 4.084957 26 C 3.735788 7.970170 9.815307 4.831764 6.816747 27 C 2.840067 6.456621 8.560122 4.832806 5.542937 28 C 4.873357 8.815533 10.740570 3.509202 7.909235 29 C 4.222728 7.469111 9.602452 3.510194 6.836704 30 C 5.068973 8.593166 10.644495 2.595228 7.918908 31 C 6.470234 9.723427 11.790415 1.159907 9.240185 32 H 3.327751 4.961735 5.978088 10.939366 2.141034 33 H 2.958293 2.719631 4.199310 9.358089 2.164170 34 H 3.984477 3.304807 3.917193 10.987703 2.197616 35 H 2.806596 5.333234 7.109623 9.343504 2.828949 36 H 4.067807 5.511703 6.830680 11.088611 2.770943 37 H 3.275217 6.411635 7.883530 10.193967 3.500334 38 H 3.767300 1.994490 4.084700 9.645661 1.934833 39 H 5.244930 3.546434 4.833590 11.460822 2.712247 40 H 7.577525 5.918596 5.380260 15.024180 4.726070 41 H 7.553723 5.223275 5.576242 13.927988 4.711130 42 H 6.370302 3.227705 2.152409 12.887449 3.924275 43 H 3.356420 7.349219 8.728605 7.731819 5.807148 44 H 7.161169 2.101088 2.150113 11.994372 4.924051 45 H 4.090995 8.427732 10.126029 5.633784 7.124798 46 H 2.470222 5.641796 7.812032 5.650902 4.739339 47 H 5.836341 9.796688 11.662142 3.491276 8.897578 48 H 4.855123 7.553101 9.741037 3.492710 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843073 4.491969 17 C 3.564828 3.640089 1.394835 3.625712 4.911129 18 C 3.672513 4.406965 5.888881 4.292915 2.217589 19 C 4.448664 4.387792 2.448884 4.865584 5.831359 20 C 4.742551 4.799641 2.438428 4.687732 6.166939 21 C 4.829148 2.528576 3.455765 6.032739 5.411967 22 C 3.915522 4.547905 6.180641 4.770631 2.436396 23 C 5.075025 5.074522 2.792690 5.195457 6.528464 24 C 4.940212 5.517362 7.019200 5.351661 3.585573 25 C 5.612376 3.474717 4.082212 6.531040 6.171331 26 C 6.159807 6.697121 8.324845 6.588087 4.722601 27 C 5.223607 5.702511 7.005814 5.439306 4.124996 28 C 7.353196 7.809778 9.421983 7.673059 5.972285 29 C 6.584912 6.972265 8.273938 6.707059 5.509741 30 C 7.536860 7.930498 9.400823 7.725784 6.302172 31 C 8.917550 9.253814 10.702389 9.039734 7.719361 32 H 1.093468 2.822026 2.633789 2.149958 2.110413 33 H 2.842462 1.091674 3.462272 4.182334 2.623365 34 H 2.745628 1.089025 2.864094 4.224505 3.068254 35 H 2.166967 4.188973 3.543386 1.090504 2.754197 36 H 2.171127 4.245855 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423406 2.714981 3.778764 3.754289 39 H 3.750658 3.881726 2.129997 3.627306 4.936296 40 H 5.162447 5.067567 3.424270 5.647788 6.474502 41 H 5.623024 5.708148 3.422477 5.388874 7.022419 42 H 4.986645 2.864444 3.751610 6.271703 5.565988 43 H 4.950510 5.418668 7.180142 5.814024 3.496090 44 H 6.467814 4.457815 4.880291 7.254503 7.021405 45 H 6.338988 6.915976 8.606232 6.862059 4.846492 46 H 4.579272 5.054861 6.143986 4.723244 3.723814 47 H 8.289085 8.736010 10.413645 8.629523 6.866354 48 H 7.051660 7.371470 8.509388 7.060974 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795518 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507462 4.150142 6.834371 4.228050 4.783225 22 C 6.653980 7.279247 1.367493 8.009140 8.549082 23 C 2.365001 2.384211 8.634193 1.386008 1.384998 24 C 7.898629 7.768214 1.475717 9.252276 9.141095 25 C 4.679802 4.176683 7.309269 5.291812 4.839174 26 C 9.122446 9.132799 2.510164 10.487816 10.500076 27 C 8.070583 7.526665 2.483629 9.377309 8.904967 28 C 10.311120 10.121046 3.780564 11.669256 11.501265 29 C 9.388993 8.691904 3.763270 10.677546 10.058616 30 C 10.432042 9.925725 4.269778 11.757015 11.303151 31 C 11.779581 11.144986 5.705076 13.089565 12.511984 32 H 2.752649 3.847536 4.310248 3.981526 4.817569 33 H 4.137885 4.472831 3.614608 5.461303 5.724951 34 H 2.924117 4.162138 4.691560 4.203937 5.160132 35 H 4.569073 3.833394 4.108219 5.591185 4.990715 36 H 3.382819 3.002421 5.356052 4.169242 3.852658 37 H 4.562524 4.628519 4.322242 5.530361 5.582851 38 H 3.997694 2.875660 4.910855 5.046247 4.189731 39 H 3.350407 1.082991 6.585592 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900952 3.399592 1.083106 42 H 3.408179 4.635766 7.084797 4.055938 5.149435 43 H 7.571035 8.316344 2.212137 8.915886 9.573275 44 H 5.564336 4.715863 8.036230 6.059583 5.269543 45 H 9.261010 9.534282 2.740453 10.626891 10.874325 46 H 7.292850 6.555303 2.672250 8.557470 7.925301 47 H 11.250937 11.156323 4.655165 12.616703 12.534249 48 H 9.713958 8.762358 4.630497 10.948707 10.096820 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793992 8.842631 0.000000 24 C 7.836944 2.538235 9.782030 0.000000 25 C 2.090758 7.714257 5.337641 8.011830 0.000000 26 C 8.962220 3.032468 11.089394 1.400409 9.214461 27 C 7.904842 3.763395 9.719290 1.400180 7.717800 28 C 9.991605 4.412564 12.187479 2.421603 10.032171 29 C 9.051646 4.946521 10.949376 2.421763 8.671765 30 C 10.032944 5.208665 12.125545 2.794253 9.787118 31 C 11.264378 6.620028 13.397128 4.229573 10.866920 32 H 4.832398 4.221649 4.844489 5.693783 5.970313 33 H 3.239832 3.839531 6.111254 4.610130 3.884120 34 H 2.644986 4.512839 5.148842 5.949099 4.135965 35 H 6.342226 4.879196 5.738601 4.915897 6.512683 36 H 6.020576 5.792045 4.340019 6.411937 6.495219 37 H 6.910546 4.657971 5.956822 5.393542 7.551828 38 H 3.706195 5.655073 5.089517 5.584824 3.186868 39 H 4.601332 7.259736 3.369525 7.387668 4.190727 40 H 4.716430 8.514380 2.161245 9.971979 6.020267 41 H 5.589501 9.419022 2.144021 9.810789 5.315647 42 H 1.080335 6.930134 4.875679 8.206708 3.150129 43 H 7.622432 1.079864 9.812703 2.942943 8.518569 44 H 3.134926 8.552270 5.900710 8.602986 1.080376 45 H 9.178660 2.745576 11.343459 2.162023 9.655680 46 H 7.215324 4.024587 8.804396 2.146265 6.909407 47 H 10.891886 5.076195 13.183344 3.404404 10.994691 48 H 9.318868 5.884796 11.090374 3.404816 8.700850 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147610 8.073922 7.526062 8.390386 33 H 5.750896 4.818777 6.824259 6.056696 6.956170 34 H 7.015405 6.353412 8.221957 7.663026 8.508044 35 H 6.210142 4.757938 7.160890 5.938374 7.045200 36 H 7.669189 6.419493 8.737467 7.657858 8.733879 37 H 6.493494 5.652932 7.607481 6.899578 7.785969 38 H 6.944186 5.172111 7.784654 6.247519 7.483242 39 H 8.780665 6.968235 9.661197 8.040848 9.333644 40 H 11.149554 10.204542 12.379712 11.532013 12.556113 41 H 11.192505 9.447394 12.121010 10.522485 11.817616 42 H 9.263702 8.440812 10.375442 9.645388 10.549617 43 H 2.930442 4.299414 4.259047 5.300298 5.283870 44 H 9.809237 8.158513 10.519605 8.993255 10.147699 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270202 3.313885 0.000000 34 H 9.872148 2.594752 1.778500 0.000000 35 H 8.294535 3.058488 4.278972 4.728824 0.000000 36 H 10.021388 2.493457 4.742651 4.532192 1.775994 37 H 9.104896 2.475119 4.897100 4.856679 1.774472 38 H 8.649782 4.034890 2.569634 3.478564 3.478437 39 H 10.483981 4.302103 4.508537 4.618768 3.515531 40 H 13.915352 4.512830 6.141362 4.679014 6.467925 41 H 12.962940 5.792887 6.572437 6.160341 5.545483 42 H 11.829392 4.755466 3.633468 2.541232 6.740818 43 H 6.623977 5.157243 4.670335 5.287189 5.937304 44 H 11.132207 6.907457 4.774197 5.187606 7.119972 45 H 4.583851 6.829562 6.007278 7.069172 6.643106 46 H 4.598123 5.586620 4.273146 5.818267 3.954991 47 H 2.675286 8.948472 7.739542 9.080434 8.161413 48 H 2.675750 8.057729 6.506970 8.166095 6.183202 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813987 0.000000 39 H 3.143454 4.684454 2.397745 0.000000 40 H 4.979155 6.186087 6.023265 4.948233 0.000000 41 H 4.515223 6.282289 4.737422 2.494679 4.297680 42 H 6.246848 7.042602 4.523125 5.258038 4.312491 43 H 6.830866 5.624807 6.643522 8.317705 9.353741 44 H 7.182720 8.308131 3.710950 4.566079 6.818803 45 H 7.950124 6.656921 7.497096 9.292704 11.200912 46 H 5.626330 5.096695 4.213155 5.940964 9.436968 47 H 9.706074 8.494139 8.831165 10.722219 13.289950 48 H 7.927361 7.346584 6.302313 8.005933 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462234 7.600867 0.000000 44 H 5.546822 4.165933 9.359553 0.000000 45 H 11.636232 9.358134 2.296362 10.332118 0.000000 46 H 8.423881 7.820483 4.765316 7.320244 4.294493 47 H 13.174219 11.229161 4.716385 11.492263 2.455403 48 H 10.457934 10.006304 6.316236 8.899091 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692914430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271633667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2216 2151. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000502 -0.000003171 -0.000002004 2 9 0.000000319 -0.000002102 -0.000000381 3 9 -0.000000188 0.000001754 0.000000316 4 8 -0.000000148 0.000001407 0.000000632 5 7 0.000000317 -0.000000986 0.000002822 6 7 0.000000158 -0.000000294 -0.000001531 7 7 -0.000000145 0.000000491 0.000003923 8 7 0.000000196 -0.000000616 0.000005061 9 7 -0.000000165 0.000001888 -0.000000438 10 6 -0.000000047 0.000000164 0.000000001 11 6 -0.000000072 -0.000000369 -0.000001524 12 6 0.000000228 -0.000001173 0.000001460 13 6 -0.000000150 0.000000569 0.000000175 14 6 -0.000000210 0.000001043 -0.000002801 15 6 0.000000018 -0.000001102 -0.000001729 16 6 0.000000023 -0.000000462 -0.000000211 17 6 -0.000000293 0.000002126 0.000000573 18 6 0.000000223 -0.000001455 -0.000001551 19 6 0.000000230 -0.000000196 0.000000118 20 6 -0.000000331 0.000002601 0.000000510 21 6 0.000000302 -0.000001479 0.000003700 22 6 0.000000400 -0.000002912 -0.000001970 23 6 -0.000000437 0.000001415 0.000000165 24 6 -0.000000004 -0.000000614 -0.000001360 25 6 -0.000000059 0.000000603 0.000004973 26 6 0.000000268 -0.000001599 -0.000001675 27 6 -0.000000068 0.000000818 -0.000000716 28 6 0.000000247 -0.000000851 -0.000001571 29 6 -0.000000268 0.000001458 -0.000000419 30 6 -0.000000043 0.000000624 -0.000000846 31 6 -0.000000547 0.000001102 -0.000000380 32 1 0.000000200 -0.000001199 -0.000002030 33 1 0.000000258 -0.000001378 0.000001500 34 1 0.000000381 -0.000002345 0.000000943 35 1 -0.000000321 0.000001977 -0.000002530 36 1 -0.000000251 0.000001584 -0.000002772 37 1 -0.000000164 0.000000645 -0.000004034 38 1 -0.000000297 0.000001612 0.000001682 39 1 -0.000000489 0.000003017 0.000000651 40 1 0.000000129 -0.000001090 -0.000000258 41 1 -0.000000601 0.000003781 0.000000731 42 1 0.000000513 -0.000002635 0.000003320 43 1 0.000000581 -0.000003918 -0.000002056 44 1 -0.000000129 0.000001465 0.000005927 45 1 0.000000418 -0.000002784 -0.000002315 46 1 -0.000000242 0.000001527 -0.000000359 47 1 0.000000202 -0.000001640 -0.000001828 48 1 -0.000000444 0.000002700 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005927 RMS 0.000001628 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 0.000000054 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 110 191 DE= 2.27D-12 DEPred=-2.54D-11 R=-8.97D-02 Trust test=-8.97D-02 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00300 0.00329 0.00420 0.00491 0.00569 Eigenvalues --- 0.00743 0.01102 0.01271 0.01513 0.01635 Eigenvalues --- 0.01858 0.01973 0.02025 0.02101 0.02135 Eigenvalues --- 0.02151 0.02179 0.02197 0.02206 0.02213 Eigenvalues --- 0.02217 0.02231 0.02252 0.02258 0.02281 Eigenvalues --- 0.02286 0.02300 0.02322 0.02438 0.02509 Eigenvalues --- 0.02560 0.02776 0.03680 0.04167 0.04530 Eigenvalues --- 0.05005 0.05301 0.05503 0.05619 0.05659 Eigenvalues --- 0.05743 0.06001 0.06605 0.07011 0.07142 Eigenvalues --- 0.07887 0.08695 0.09034 0.09349 0.12631 Eigenvalues --- 0.14621 0.15362 0.15447 0.15899 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16038 0.16167 0.16177 0.16442 0.17222 Eigenvalues --- 0.18177 0.19949 0.22028 0.22128 0.22595 Eigenvalues --- 0.22997 0.23098 0.23292 0.24096 0.24280 Eigenvalues --- 0.24604 0.24893 0.24966 0.25212 0.25300 Eigenvalues --- 0.25940 0.26052 0.26758 0.27576 0.28311 Eigenvalues --- 0.29258 0.29725 0.30815 0.31435 0.32314 Eigenvalues --- 0.33091 0.33784 0.34342 0.34526 0.34541 Eigenvalues --- 0.34668 0.34757 0.34850 0.35293 0.35478 Eigenvalues --- 0.35499 0.35535 0.35622 0.35683 0.35738 Eigenvalues --- 0.35803 0.36056 0.36285 0.36387 0.36573 Eigenvalues --- 0.37010 0.40895 0.42163 0.42728 0.43210 Eigenvalues --- 0.43629 0.44351 0.45339 0.46105 0.46793 Eigenvalues --- 0.46988 0.47658 0.47666 0.47943 0.48485 Eigenvalues --- 0.49048 0.49454 0.49818 0.51208 0.52376 Eigenvalues --- 0.52647 0.53769 0.55377 0.56585 0.61492 Eigenvalues --- 0.65554 0.66004 1.29192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.25553639D-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= 2.99520149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 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3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-7.206773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705559 2.595683 2 9 0 -3.549861 -0.990115 1.769174 3 9 0 -6.992511 -0.954766 -1.395880 4 8 0 -0.814896 0.233585 -1.268218 5 7 0 -2.115202 2.018406 0.699885 6 7 0 1.554676 -1.054368 0.250363 7 7 0 -1.846359 2.725107 -0.422570 8 7 0 -3.654781 3.571707 0.625242 9 7 0 8.629467 0.996653 -1.668665 10 6 0 -1.513363 -0.223586 -0.136427 11 6 0 -0.879285 -1.582885 0.286746 12 6 0 -1.363341 0.816521 1.001542 13 6 0 -2.998600 -0.432833 -0.467602 14 6 0 -0.818261 -2.562425 -0.889773 15 6 0 0.488376 -1.411250 0.896977 16 6 0 -3.943182 -0.800823 0.488951 17 6 0 -3.470806 -0.251730 -1.767521 18 6 0 2.657448 -0.985979 1.075778 19 6 0 -5.286571 -0.982306 0.210851 20 6 0 -4.810224 -0.423500 -2.099737 21 6 0 -3.199251 2.529242 1.301073 22 6 0 2.415493 -1.303211 2.383776 23 6 0 -5.696062 -0.785853 -1.098632 24 6 0 3.952187 -0.574305 0.499657 25 6 0 -2.796584 3.644121 -0.421185 26 6 0 5.150542 -0.725522 1.208336 27 6 0 3.987679 -0.017235 -0.784444 28 6 0 6.355408 -0.321157 0.656530 29 6 0 5.187280 0.388621 -1.347571 30 6 0 6.376819 0.239198 -0.626050 31 6 0 7.622624 0.657867 -1.202967 32 1 0 -1.531817 -1.999890 1.058743 33 1 0 -0.308635 1.079683 1.102020 34 1 0 -1.729302 0.428592 1.951047 35 1 0 -0.158125 -2.178154 -1.668076 36 1 0 -1.813823 -2.714010 -1.313563 37 1 0 -0.436538 -3.528295 -0.550778 38 1 0 -1.009715 1.181056 -1.368050 39 1 0 -2.757254 0.025020 -2.533761 40 1 0 -5.983814 -1.264655 0.989173 41 1 0 -5.164380 -0.280499 -3.113267 42 1 0 -3.607908 2.119700 2.213432 43 1 0 3.100204 -1.310112 3.218779 44 1 0 -2.865107 4.390452 -1.199328 45 1 0 5.151559 -1.173640 2.195725 46 1 0 3.060945 0.095248 -1.334420 47 1 0 7.278856 -0.442956 1.210986 48 1 0 5.206592 0.821659 -2.341210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601464 4.266524 6.292170 0.000000 5 N 5.072921 3.500404 6.084416 2.958008 0.000000 6 N 2.560173 5.326088 8.704852 3.095122 4.807495 7 N 5.961460 4.637730 6.400912 2.826078 1.353370 8 N 7.157606 4.704233 5.976147 4.774222 2.188291 9 N 9.348760 12.810231 15.745750 9.483597 11.049974 10 C 3.851418 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391991 3.829813 12 C 3.662651 2.938378 6.369667 2.406744 1.449421 13 C 5.013799 2.370152 4.133453 2.419435 2.855169 14 C 3.921314 4.123566 6.400162 2.821507 5.019270 15 C 1.745436 4.152762 7.837680 3.015306 4.310453 16 C 5.233186 1.352592 3.588132 3.734142 3.366609 17 C 6.249751 3.613817 3.610372 2.745668 3.616527 18 C 2.534640 6.245919 9.961515 4.363350 5.652063 19 C 6.540925 2.333366 2.343623 4.864352 4.393291 20 C 7.397921 4.108290 2.353728 4.133501 4.589545 21 C 5.940806 3.567621 5.813836 4.190041 1.340725 22 C 1.715843 6.005098 10.144838 5.112163 5.864795 23 C 7.495834 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620058 11.114145 5.148120 6.601170 25 C 7.097676 5.180854 6.301238 4.034391 2.089026 26 C 4.706723 8.722474 12.421281 6.529904 7.783232 27 C 4.968614 8.017604 11.037092 4.833392 6.602441 28 C 6.080643 9.989986 13.519644 7.444840 8.787870 29 C 6.287030 9.378307 12.253748 6.004702 7.757224 30 C 6.760104 10.285294 13.444596 7.220330 8.777135 31 C 8.191296 11.677923 14.705100 8.448432 10.014847 32 H 2.775941 2.365767 6.077551 3.304109 4.076250 33 H 3.336574 3.903166 7.419749 2.567140 2.075234 34 H 3.342422 2.315220 6.388816 3.352288 2.059571 35 H 4.387230 4.972926 6.948352 2.531348 5.200817 36 H 4.788415 3.935595 5.469965 3.112592 5.151753 37 H 3.828406 4.638676 7.093520 3.848327 5.928572 38 H 5.213365 4.583504 6.352666 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327629 3.852568 40 H 6.947507 2.570584 2.608060 5.835945 5.082159 41 H 8.350634 5.191191 2.597330 4.752526 5.396533 42 H 5.819461 3.141924 5.825376 4.845641 2.128205 43 H 2.452852 6.813745 11.103344 6.151760 6.680144 44 H 8.044386 6.183155 6.756142 4.635478 3.129852 45 H 4.440705 8.713801 12.665937 7.041148 8.076664 46 H 4.896768 7.383296 10.108328 3.878874 5.884678 47 H 6.781883 10.856890 14.516529 8.491936 9.724600 48 H 7.107952 9.841405 12.363957 6.144547 8.018050 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977072 2.255001 0.000000 9 N 7.611966 10.690334 12.759140 0.000000 10 C 3.201979 2.981201 4.423806 10.330234 0.000000 11 C 2.490947 4.471819 5.864109 10.044601 1.558469 12 C 3.546733 2.429837 3.603241 10.344982 1.548969 13 C 4.651248 3.361886 4.202526 11.777008 1.536031 14 C 3.033971 5.406779 6.925943 10.125871 2.553598 15 C 1.297101 4.929670 6.486096 8.868928 2.546650 16 C 5.508870 4.202347 4.384149 12.882458 2.574553 17 C 5.474628 3.648188 4.514181 12.164901 2.548105 18 C 1.379164 6.025072 7.798699 6.864970 4.409801 19 C 6.841741 5.097175 4.855255 14.181149 3.864371 20 C 6.814170 4.638007 4.972147 13.521388 3.842374 21 C 6.045335 2.199915 1.323249 12.291735 3.533651 22 C 2.313953 6.501254 7.981571 7.766925 4.790921 23 C 7.380046 5.253961 5.111447 14.447250 4.328620 24 C 2.457777 6.734966 8.664360 5.389479 5.513605 25 C 6.438962 1.321936 1.355270 11.794911 4.084960 26 C 3.735787 7.970152 9.815288 4.831764 6.816741 27 C 2.840067 6.456578 8.560077 4.832805 5.542921 28 C 4.873355 8.815507 10.740542 3.509202 7.909226 29 C 4.222727 7.469061 9.602399 3.510193 6.836687 30 C 5.068972 8.593125 10.644451 2.595228 7.918893 31 C 6.470233 9.723381 11.790363 1.159907 9.240169 32 H 3.327752 4.961736 5.978092 10.939366 2.141034 33 H 2.958280 2.719631 4.199308 9.358059 2.164170 34 H 3.984471 3.304807 3.917193 10.987680 2.197616 35 H 2.806598 5.333235 7.109628 9.343510 2.828949 36 H 4.067808 5.511707 6.830690 11.088616 2.770945 37 H 3.275222 6.411636 7.883536 10.193982 3.500334 38 H 3.767292 1.994492 4.084703 9.645631 1.934833 39 H 5.244918 3.546452 4.833615 11.460797 2.712246 40 H 7.577526 5.918594 5.380264 15.024167 4.726070 41 H 7.553714 5.223292 5.576274 13.927964 4.711129 42 H 6.370292 3.227705 2.152409 12.887407 3.924277 43 H 3.356420 7.349212 8.728597 7.731819 5.807147 44 H 7.161156 2.101088 2.150113 11.994306 4.924055 45 H 4.090993 8.427726 10.126023 5.633785 7.124796 46 H 2.470223 5.641743 7.811979 5.650901 4.739318 47 H 5.836339 9.796667 11.662119 3.491277 8.897570 48 H 4.855123 7.553040 9.740972 3.492708 7.149224 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168592 3.087739 1.393788 3.843078 4.491972 17 C 3.564823 3.640094 1.394835 3.625706 4.911125 18 C 3.672512 4.406956 5.888877 4.292916 2.217589 19 C 4.448666 4.387792 2.448884 4.865588 5.831361 20 C 4.742547 4.799645 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455772 6.032743 5.411965 22 C 3.915522 4.547902 6.180641 4.770630 2.436396 23 C 5.075024 5.074525 2.792690 5.195456 6.528464 24 C 4.940211 5.517347 7.019191 5.351664 3.585572 25 C 5.612379 3.474717 4.082220 6.531045 6.171328 26 C 6.159806 6.697113 8.324840 6.588087 4.722601 27 C 5.223605 5.702483 7.005799 5.439315 4.124995 28 C 7.353195 7.809764 9.421975 7.673060 5.972284 29 C 6.584910 6.972235 8.273921 6.707069 5.509740 30 C 7.536858 7.930474 9.400809 7.725789 6.302171 31 C 8.917548 9.253788 10.702373 9.039741 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745627 1.089025 2.864094 4.224504 3.068253 35 H 2.166967 4.188972 3.543386 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778764 3.754288 39 H 3.750652 3.881731 2.129997 3.627294 4.936289 40 H 5.162451 5.067566 3.424270 5.647795 6.474506 41 H 5.623019 5.708153 3.422477 5.388864 7.022414 42 H 4.986646 2.864443 3.751616 6.271706 5.565986 43 H 4.950511 5.418666 7.180142 5.814023 3.496090 44 H 6.467817 4.457815 4.880299 7.254509 7.021402 45 H 6.338987 6.915976 8.606230 6.862053 4.846492 46 H 4.579271 5.054825 6.143967 4.723259 3.723813 47 H 8.289084 8.736000 10.413638 8.629522 6.866354 48 H 7.051658 7.371434 8.509368 7.060987 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795510 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507464 4.150158 6.834359 4.228056 4.783244 22 C 6.653984 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898625 7.768202 1.475717 9.252272 9.141085 25 C 4.679804 4.176703 7.309254 5.291818 4.839197 26 C 9.122445 9.132789 2.510165 10.487814 10.500067 27 C 8.070571 7.526648 2.483628 9.377297 8.904951 28 C 10.311116 10.121033 3.780564 11.669251 11.501252 29 C 9.388979 8.691884 3.763269 10.677532 10.058597 30 C 10.432032 9.925708 4.269777 11.757004 11.303134 31 C 11.779568 11.144966 5.705075 13.089552 12.511964 32 H 2.752654 3.847532 4.310249 3.981529 4.817567 33 H 4.137884 4.472834 3.614595 5.461303 5.724955 34 H 2.924115 4.162141 4.691554 4.203937 5.160135 35 H 4.569077 3.833386 4.108220 5.591188 4.990708 36 H 3.382826 3.002414 5.356053 4.169246 3.852651 37 H 4.562532 4.628512 4.322245 5.530367 5.582845 38 H 3.997691 2.875660 4.910848 5.046243 4.189730 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408181 4.635781 7.084786 4.055944 5.149452 43 H 7.571039 8.316341 2.212137 8.915890 9.573273 44 H 5.564339 4.715885 8.036214 6.059590 5.269568 45 H 9.261014 9.534275 2.740454 10.626895 10.874319 46 H 7.292834 6.555283 2.672249 8.557454 7.925283 47 H 11.250935 11.156312 4.655166 12.616701 12.534237 48 H 9.713940 8.762335 4.630496 10.948688 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794006 8.842632 0.000000 24 C 7.836921 2.538235 9.782023 0.000000 25 C 2.090758 7.714249 5.337656 8.011802 0.000000 26 C 8.962206 3.032470 11.089389 1.400410 9.214441 27 C 7.904802 3.763393 9.719276 1.400180 7.717753 28 C 9.991582 4.412566 12.187471 2.421603 10.032141 29 C 9.051601 4.946519 10.949360 2.421763 8.671710 30 C 10.032907 5.208664 12.125531 2.794252 9.787072 31 C 11.264335 6.620028 13.397111 4.229573 10.866866 32 H 4.832400 4.221650 4.844490 5.693784 5.970316 33 H 3.239831 3.839525 6.111256 4.610111 3.884120 34 H 2.644985 4.512839 5.148844 5.949088 4.135965 35 H 6.342229 4.879195 5.738598 4.915899 6.512687 36 H 6.020583 5.792045 4.340019 6.411940 6.495228 37 H 6.910549 4.657970 5.956822 5.393549 7.551832 38 H 3.706196 5.655072 5.089515 5.584809 3.186870 39 H 4.601351 7.259730 3.369525 7.387653 4.190753 40 H 4.716432 8.514386 2.161245 9.971977 6.020268 41 H 5.589523 9.419018 2.144021 9.810776 5.315675 42 H 1.080335 6.930129 4.875693 8.206688 3.150129 43 H 7.622426 1.079864 9.812705 2.942942 8.518560 44 H 3.134926 8.552261 5.900727 8.602956 1.080376 45 H 9.178658 2.745580 11.343458 2.162023 9.655672 46 H 7.215276 4.024584 8.804380 2.146265 6.909352 47 H 10.891868 5.076197 13.183338 3.404404 10.994665 48 H 9.318812 5.884794 11.090354 3.404816 8.700782 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526062 8.390386 33 H 5.750885 4.818744 6.824242 6.056662 6.956144 34 H 7.015401 6.353389 8.221948 7.663001 8.508025 35 H 6.210139 4.757949 7.160889 5.938385 7.045204 36 H 7.669187 6.419501 8.737467 7.657866 8.733884 37 H 6.493495 5.652950 7.607486 6.899597 7.785981 38 H 6.944175 5.172084 7.784639 6.247489 7.483217 39 H 8.780652 6.968215 9.661180 8.040826 9.333623 40 H 11.149555 10.204532 12.379711 11.532001 12.556105 41 H 11.192493 9.447376 12.120995 10.522465 11.817597 42 H 9.263690 8.440776 10.375422 9.645347 10.549584 43 H 2.930445 4.299412 4.259049 5.300296 5.283869 44 H 9.809213 8.158462 10.519570 8.993195 10.147647 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270173 3.313882 0.000000 34 H 9.872127 2.594750 1.778499 0.000000 35 H 8.294540 3.058488 4.278970 4.728824 0.000000 36 H 10.021393 2.493458 4.742651 4.532192 1.775994 37 H 9.104910 2.475120 4.897097 4.856678 1.774472 38 H 8.649754 4.034890 2.569638 3.478565 3.478436 39 H 10.483958 4.302097 4.508542 4.618772 3.515517 40 H 13.915342 4.512836 6.141361 4.679013 6.467929 41 H 12.962918 5.792882 6.572442 6.160345 5.545472 42 H 11.829353 4.755468 3.633466 2.541231 6.740820 43 H 6.623976 5.157245 4.670329 5.287189 5.937302 44 H 11.132147 6.907461 4.774196 5.187606 7.119976 45 H 4.583851 6.829563 6.007277 7.069177 6.643098 46 H 4.598123 5.586618 4.273105 5.818237 3.955009 47 H 2.675286 8.948474 7.739530 9.080429 8.161409 48 H 2.675750 8.057728 6.506930 8.166064 6.183217 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143442 4.684442 2.397748 0.000000 40 H 4.979162 6.186097 6.023261 4.948233 0.000000 41 H 4.515212 6.282279 4.737422 2.494679 4.297680 42 H 6.246854 7.042606 4.523127 5.258054 4.312493 43 H 6.830865 5.624806 6.643520 8.317699 9.353748 44 H 7.182731 8.308136 3.710952 4.566107 6.818806 45 H 7.950118 6.656914 7.497092 9.292693 11.200919 46 H 5.626342 5.096720 4.213120 5.940942 9.436954 47 H 9.706072 8.494141 8.831152 10.722203 13.289952 48 H 7.927372 7.346609 6.302275 8.005908 11.860411 41 42 43 44 45 41 H 0.000000 42 H 6.046262 0.000000 43 H 10.462230 7.600862 0.000000 44 H 5.546855 4.165933 9.359543 0.000000 45 H 11.636223 9.358134 2.296371 10.332107 0.000000 46 H 8.423862 7.820439 4.765312 7.320186 4.294493 47 H 13.174205 11.229146 4.716389 11.492233 2.455403 48 H 10.457910 10.006252 6.316233 8.899017 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698144320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276863644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000450 -0.000003131 -0.000002089 2 9 0.000000335 -0.000002084 -0.000000442 3 9 -0.000000267 0.000001781 0.000000313 4 8 -0.000000241 0.000001463 0.000000540 5 7 0.000000075 -0.000000718 0.000002982 6 7 -0.000000024 -0.000000404 -0.000001464 7 7 0.000000049 0.000000548 0.000003744 8 7 0.000000092 -0.000000830 0.000005185 9 7 -0.000000210 0.000001768 -0.000000373 10 6 0.000000009 0.000000181 0.000000163 11 6 0.000000078 -0.000000366 -0.000001649 12 6 0.000000223 -0.000001191 0.000001362 13 6 -0.000000038 0.000000580 0.000000198 14 6 -0.000000198 0.000001048 -0.000002804 15 6 0.000000207 -0.000001095 -0.000001664 16 6 0.000000022 -0.000000601 0.000000011 17 6 -0.000000386 0.000002187 0.000000393 18 6 0.000000190 -0.000001317 -0.000001636 19 6 0.000000035 -0.000000210 -0.000000111 20 6 -0.000000465 0.000002580 0.000000545 21 6 0.000000320 -0.000001565 0.000003762 22 6 0.000000421 -0.000002959 -0.000001852 23 6 -0.000000176 0.000001374 0.000000269 24 6 0.000000156 -0.000000712 -0.000001287 25 6 0.000000085 0.000000497 0.000004903 26 6 0.000000209 -0.000001548 -0.000001727 27 6 -0.000000118 0.000000838 -0.000000715 28 6 0.000000090 -0.000000889 -0.000001559 29 6 -0.000000099 0.000001447 -0.000000393 30 6 -0.000000023 0.000000646 -0.000000953 31 6 -0.000000487 0.000001226 -0.000000458 32 1 0.000000146 -0.000001267 -0.000001982 33 1 0.000000239 -0.000001348 0.000001453 34 1 0.000000396 -0.000002338 0.000000944 35 1 -0.000000366 0.000001968 -0.000002452 36 1 -0.000000305 0.000001576 -0.000002794 37 1 -0.000000169 0.000000649 -0.000004033 38 1 -0.000000239 0.000001661 0.000001725 39 1 -0.000000471 0.000003108 0.000000664 40 1 0.000000190 -0.000001127 -0.000000273 41 1 -0.000000589 0.000003824 0.000000779 42 1 0.000000488 -0.000002591 0.000003273 43 1 0.000000610 -0.000003943 -0.000002040 44 1 -0.000000158 0.000001486 0.000005881 45 1 0.000000397 -0.000002699 -0.000002278 46 1 -0.000000273 0.000001481 -0.000000383 47 1 0.000000228 -0.000001593 -0.000001792 48 1 -0.000000438 0.000002610 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000068 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 110 192 DE= -1.00D-11 DEPred=-7.21D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00296 0.00329 0.00363 0.00437 0.00500 Eigenvalues --- 0.00694 0.01102 0.01273 0.01511 0.01620 Eigenvalues --- 0.01858 0.01971 0.02030 0.02101 0.02135 Eigenvalues --- 0.02151 0.02178 0.02196 0.02205 0.02213 Eigenvalues --- 0.02217 0.02231 0.02250 0.02258 0.02279 Eigenvalues --- 0.02286 0.02289 0.02320 0.02448 0.02511 Eigenvalues --- 0.02558 0.02772 0.03668 0.04138 0.04581 Eigenvalues --- 0.05003 0.05300 0.05510 0.05619 0.05663 Eigenvalues --- 0.05755 0.06004 0.06617 0.06973 0.07139 Eigenvalues --- 0.07894 0.08719 0.09049 0.09351 0.12635 Eigenvalues --- 0.14624 0.15367 0.15521 0.15900 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16038 0.16172 0.16177 0.16447 0.17223 Eigenvalues --- 0.18177 0.20006 0.22032 0.22128 0.22644 Eigenvalues --- 0.23014 0.23112 0.23291 0.24099 0.24304 Eigenvalues --- 0.24605 0.24888 0.24967 0.25215 0.25311 Eigenvalues --- 0.25944 0.26077 0.26757 0.27577 0.28315 Eigenvalues --- 0.29258 0.29729 0.30822 0.31470 0.32323 Eigenvalues --- 0.33131 0.33785 0.34366 0.34526 0.34541 Eigenvalues --- 0.34668 0.34773 0.34853 0.35293 0.35478 Eigenvalues --- 0.35499 0.35538 0.35630 0.35685 0.35740 Eigenvalues --- 0.35813 0.36058 0.36310 0.36403 0.36619 Eigenvalues --- 0.37387 0.40913 0.42180 0.42727 0.43211 Eigenvalues --- 0.43618 0.44374 0.45773 0.46126 0.46803 Eigenvalues --- 0.47037 0.47666 0.47737 0.47991 0.48528 Eigenvalues --- 0.49436 0.49580 0.49967 0.51950 0.52407 Eigenvalues --- 0.52662 0.53923 0.55432 0.56847 0.61634 Eigenvalues --- 0.65721 0.66067 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.59488091D-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= 2.96432403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92494 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 0.00001 0.00001 1.96033 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87448 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11354 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04664 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00001 0.00001 3.12245 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 0.00000 0.00000 0.00001 0.00001 -0.75539 D7 1.35833 -0.00000 0.00000 0.00001 0.00001 1.35834 D8 3.03714 -0.00000 0.00000 -0.00002 -0.00002 3.03713 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 0.00001 0.00001 -1.02875 D11 1.05701 -0.00000 0.00000 0.00001 0.00001 1.05701 D12 3.12070 0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97175 -0.00000 0.00000 -0.00002 -0.00002 1.97174 D14 -2.22567 -0.00000 0.00000 -0.00002 -0.00002 -2.22569 D15 -0.16198 -0.00000 0.00000 -0.00002 -0.00002 -0.16200 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00002 0.00002 -3.02861 D19 0.11914 0.00000 0.00000 0.00002 0.00002 0.11916 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00625 D21 -3.13878 -0.00000 0.00000 0.00001 0.00001 -3.13877 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00002 -0.00002 -3.12647 D24 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00001 -0.00001 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98850 D34 -0.81769 -0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22809 -0.00000 0.00000 -0.00001 -0.00001 1.22809 D36 1.17815 -0.00000 0.00000 -0.00001 -0.00001 1.17814 D37 -2.93423 -0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85244 -0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 -0.00000 0.00000 0.00000 0.00000 -2.95948 D42 -2.99692 0.00000 0.00000 0.00001 0.00001 -2.99692 D43 1.20217 0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90486 D45 -0.88696 0.00000 0.00000 0.00001 0.00001 -0.88695 D46 -2.97105 -0.00000 0.00000 0.00001 0.00001 -2.97104 D47 1.20510 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06856 -0.00000 0.00000 -0.00003 -0.00003 -3.06858 D49 0.06725 -0.00000 0.00000 -0.00003 -0.00003 0.06722 D50 1.15203 -0.00000 0.00000 -0.00003 -0.00003 1.15200 D51 -1.99535 -0.00000 0.00000 -0.00004 -0.00004 -1.99538 D52 -0.96662 -0.00000 0.00000 -0.00003 -0.00003 -0.96665 D53 2.16919 -0.00000 0.00000 -0.00004 -0.00004 2.16915 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11850 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02124 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93038 -0.00000 0.00000 -0.00005 -0.00005 1.93033 D64 -1.22091 -0.00000 0.00000 -0.00005 -0.00005 -1.22096 D65 -2.17150 -0.00000 0.00000 -0.00004 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-0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D86 -3.12321 -0.00000 0.00000 -0.00001 -0.00001 -3.12322 D87 3.13046 0.00000 0.00000 0.00002 0.00002 3.13048 D88 0.00404 0.00000 0.00000 0.00001 0.00001 0.00405 D89 -2.92709 -0.00000 0.00000 -0.00005 -0.00005 -2.92714 D90 0.21617 -0.00000 0.00000 -0.00006 -0.00006 0.21611 D91 0.22936 -0.00000 0.00000 -0.00007 -0.00007 0.22929 D92 -2.91057 -0.00000 0.00000 -0.00007 -0.00007 -2.91064 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13045 D102 0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 -0.00000 0.00000 -0.00001 -0.00001 0.00948 D104 -3.11876 -0.00000 0.00000 -0.00001 -0.00001 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13256 D106 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D107 -0.00742 0.00000 0.00000 0.00001 0.00001 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00001 0.00001 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000469 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-8.301955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705453 2.595681 2 9 0 -3.549839 -0.990222 1.769148 3 9 0 -6.992502 -0.954820 -1.395892 4 8 0 -0.814912 0.233672 -1.268199 5 7 0 -2.115286 2.018417 0.699926 6 7 0 1.554703 -1.054320 0.250354 7 7 0 -1.846464 2.725140 -0.422521 8 7 0 -3.654934 3.571648 0.625281 9 7 0 8.629573 0.996418 -1.668699 10 6 0 -1.513372 -0.223540 -0.136421 11 6 0 -0.879261 -1.582831 0.286729 12 6 0 -1.363386 0.816552 1.001568 13 6 0 -2.998603 -0.432819 -0.467604 14 6 0 -0.818218 -2.562348 -0.889808 15 6 0 0.488395 -1.411181 0.896966 16 6 0 -3.943170 -0.800883 0.488935 17 6 0 -3.470819 -0.251663 -1.767512 18 6 0 2.657470 -0.985924 1.075776 19 6 0 -5.286556 -0.982393 0.210830 20 6 0 -4.810234 -0.423454 -2.099731 21 6 0 -3.199365 2.529197 1.301107 22 6 0 2.415500 -1.303122 2.383780 23 6 0 -5.696056 -0.785885 -1.098640 24 6 0 3.952223 -0.574297 0.499653 25 6 0 -2.796730 3.644110 -0.421137 26 6 0 5.150560 -0.725458 1.208374 27 6 0 3.987751 -0.017336 -0.784495 28 6 0 6.355442 -0.321153 0.656561 29 6 0 5.187369 0.388461 -1.347629 30 6 0 6.376890 0.239090 -0.626068 31 6 0 7.622714 0.657691 -1.202995 32 1 0 -1.531785 -1.999865 1.058718 33 1 0 -0.308690 1.079747 1.102054 34 1 0 -1.729340 0.428595 1.951065 35 1 0 -0.158090 -2.178051 -1.668104 36 1 0 -1.813777 -2.713945 -1.313600 37 1 0 -0.436475 -3.528217 -0.550830 38 1 0 -1.009747 1.181143 -1.368009 39 1 0 -2.757279 0.025148 -2.533741 40 1 0 -5.983786 -1.264802 0.989141 41 1 0 -5.164399 -0.280409 -3.113252 42 1 0 -3.608013 2.119630 2.213459 43 1 0 3.100204 -1.310018 3.218789 44 1 0 -2.865280 4.390445 -1.199275 45 1 0 5.151551 -1.173486 2.195804 46 1 0 3.061031 0.095106 -1.334504 47 1 0 7.278876 -0.442909 1.211050 48 1 0 5.206708 0.821410 -2.341306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447259 0.000000 3 F 8.752886 4.676608 0.000000 4 O 4.601445 4.266523 6.292173 0.000000 5 N 5.072885 3.500440 6.084392 2.958007 0.000000 6 N 2.560172 5.326086 8.704869 3.095158 4.807562 7 N 5.961426 4.637759 6.400880 2.826072 1.353370 8 N 7.157570 4.704267 5.976070 4.774210 2.188290 9 N 9.348763 12.810293 15.745825 9.483695 11.050198 10 C 3.851396 2.892436 5.669383 1.406347 2.467417 11 C 2.834921 3.111388 6.371603 2.391992 3.829814 12 C 3.662616 2.938398 6.369656 2.406744 1.449421 13 C 5.013780 2.370152 4.133453 2.419436 2.855159 14 C 3.921333 4.123515 6.400161 2.821510 5.019268 15 C 1.745435 4.152739 7.837684 3.015310 4.310467 16 C 5.233156 1.352591 3.588132 3.734143 3.366619 17 C 6.249745 3.613817 3.610372 2.745670 3.616487 18 C 2.534640 6.245916 9.961529 4.363378 5.652126 19 C 6.540898 2.333367 2.343623 4.864354 4.393293 20 C 7.397915 4.108289 2.353728 4.133504 4.589505 21 C 5.940769 3.567661 5.813783 4.190035 1.340725 22 C 1.715843 6.005077 10.144838 5.112167 5.864811 23 C 7.495818 3.587786 1.340772 4.989370 4.890895 24 C 3.982048 7.620075 11.114176 5.148173 6.601283 25 C 7.097642 5.180884 6.301176 4.034378 2.089025 26 C 4.706717 8.722471 12.421303 6.529946 7.783308 27 C 4.968622 8.017659 11.037148 4.833481 6.602640 28 C 6.080639 9.990000 13.519679 7.444898 8.787987 29 C 6.287038 9.378372 12.253815 6.004801 7.757449 30 C 6.760107 10.285339 13.444653 7.220413 8.777318 31 C 8.191300 11.677978 14.705167 8.448524 10.015055 32 H 2.775938 2.365720 6.077554 3.304109 4.076247 33 H 3.336542 3.903182 7.419740 2.567139 2.075235 34 H 3.342383 2.315243 6.388806 3.352288 2.059572 35 H 4.387248 4.972886 6.948351 2.531353 5.200820 36 H 4.788429 3.935539 5.469962 3.112594 5.151741 37 H 3.828442 4.638615 7.093518 3.848330 5.928570 38 H 5.213333 4.583518 6.352674 0.972432 2.489899 39 H 6.456337 4.491545 4.493568 2.327632 3.852515 40 H 6.947474 2.570585 2.608060 5.835947 5.082171 41 H 8.350635 5.191191 2.597329 4.752529 5.396481 42 H 5.819425 3.141970 5.825326 4.845637 2.128206 43 H 2.452850 6.813721 11.103340 6.151762 6.680156 44 H 8.044353 6.183181 6.756070 4.635463 3.129851 45 H 4.440694 8.713771 12.665944 7.041171 8.076684 46 H 4.896782 7.383373 10.108395 3.878986 5.884921 47 H 6.781875 10.856891 14.516557 8.491987 9.724693 48 H 7.107962 9.841491 12.364042 6.144664 8.018324 6 7 8 9 10 6 N 0.000000 7 N 5.128841 0.000000 8 N 6.977139 2.255001 0.000000 9 N 7.611970 10.690594 12.759439 0.000000 10 C 3.202011 2.981194 4.423791 10.330320 0.000000 11 C 2.490949 4.471815 5.864097 10.044608 1.558469 12 C 3.546791 2.429836 3.603240 10.345140 1.548969 13 C 4.651271 3.361869 4.202490 11.777089 1.536031 14 C 3.033953 5.406771 6.925920 10.125821 2.553596 15 C 1.297101 4.929682 6.486106 8.868932 2.546655 16 C 5.508880 4.202352 4.384141 12.882529 2.574551 17 C 5.474661 3.648134 4.514096 12.164989 2.548107 18 C 1.379164 6.025139 7.798772 6.864972 4.409827 19 C 6.841751 5.097172 4.855229 14.181219 3.864370 20 C 6.814199 4.637953 4.972047 13.521473 3.842375 21 C 6.045399 2.199916 1.323248 12.291987 3.533642 22 C 2.313953 6.501273 7.981596 7.766928 4.790923 23 C 7.380064 5.253931 5.111377 14.447326 4.328619 24 C 2.457778 6.735091 8.664495 5.389480 5.513651 25 C 6.439031 1.321936 1.355270 11.795215 4.084947 26 C 3.735792 7.970244 9.815388 4.831763 6.816772 27 C 2.840066 6.456799 8.560310 4.832807 5.543002 28 C 4.873360 8.815644 10.740694 3.509202 7.909272 29 C 4.222728 7.469317 9.602675 3.510195 6.836775 30 C 5.068975 8.593336 10.644684 2.595228 7.918965 31 C 6.470236 9.723621 11.790635 1.159907 9.240249 32 H 3.327749 4.961730 5.978075 10.939365 2.141033 33 H 2.958356 2.719632 4.199313 9.358236 2.164171 34 H 3.984519 3.304806 3.917192 10.987820 2.197616 35 H 2.806583 5.333232 7.109611 9.343462 2.828950 36 H 4.067796 5.511690 6.830651 11.088573 2.770940 37 H 3.275188 6.411631 7.883515 10.193880 3.500333 38 H 3.767333 1.994485 4.084695 9.645778 1.934834 39 H 5.244962 3.546377 4.833515 11.460893 2.712249 40 H 7.577528 5.918603 5.380260 15.024231 4.726068 41 H 7.553748 5.223222 5.576151 13.928054 4.711131 42 H 6.370352 3.227706 2.152409 12.887641 3.924271 43 H 3.356421 7.349229 8.728622 7.731824 5.807146 44 H 7.161224 2.101088 2.150113 11.994642 4.924040 45 H 4.091001 8.427759 10.126056 5.633782 7.124807 46 H 2.470219 5.642012 7.812253 5.650904 4.739420 47 H 5.836345 9.796781 11.662246 3.491275 8.897608 48 H 4.855122 7.553353 9.741311 3.492712 7.149330 11 12 13 14 15 11 C 0.000000 12 C 2.549983 0.000000 13 C 2.526491 2.528503 0.000000 14 C 1.532129 3.910432 3.076887 0.000000 15 C 1.507427 2.898764 3.870194 2.494991 0.000000 16 C 3.168576 3.087745 1.393788 3.843048 4.491962 17 C 3.564841 3.640076 1.394835 3.625731 4.911140 18 C 3.672514 4.407007 5.888897 4.292905 2.217590 19 C 4.448655 4.387793 2.448884 4.865563 5.831354 20 C 4.742562 4.799627 2.438428 4.687747 6.166949 21 C 4.829143 2.528576 3.455747 6.032728 5.411976 22 C 3.915522 4.547913 6.180642 4.770635 2.436396 23 C 5.075026 5.074515 2.792689 5.195454 6.528466 24 C 4.940214 5.517434 7.019230 5.351640 3.585574 25 C 5.612368 3.474716 4.082188 6.531025 6.171338 26 C 6.159810 6.697168 8.324866 6.588083 4.722603 27 C 5.223610 5.702636 7.005868 5.439257 4.124998 28 C 7.353199 7.809847 9.422016 7.673044 5.972286 29 C 6.584916 6.972402 8.274000 6.707007 5.509744 30 C 7.536864 7.930608 9.400874 7.725748 6.302174 31 C 8.917555 9.253936 10.702447 9.039694 7.719364 32 H 1.093467 2.822025 2.633790 2.149958 2.110411 33 H 2.842468 1.091674 3.462270 4.182342 2.623381 34 H 2.745630 1.089026 2.864092 4.224505 3.068265 35 H 2.166967 4.188978 3.543381 1.090504 2.754200 36 H 2.171127 4.245852 2.706115 1.092575 3.447287 37 H 2.163814 4.705967 4.019069 1.092491 2.726415 38 H 3.224087 2.423403 2.714986 3.778767 3.754289 39 H 3.750680 3.881709 2.129998 3.627342 4.936314 40 H 5.162432 5.067572 3.424270 5.647758 6.474493 41 H 5.623040 5.708131 3.422477 5.388899 7.022433 42 H 4.986642 2.864444 3.751597 6.271694 5.565999 43 H 4.950510 5.418672 7.180141 5.814028 3.496090 44 H 6.467805 4.457814 4.880265 7.254486 7.021412 45 H 6.338992 6.915986 8.606239 6.862075 4.846494 46 H 4.579276 5.055016 6.144053 4.723176 3.723818 47 H 8.289089 8.736065 10.413672 8.629516 6.866355 48 H 7.051664 7.371633 8.509464 7.060906 6.142748 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629259 6.795539 0.000000 19 C 1.383825 2.782931 7.990975 0.000000 20 C 2.755983 1.390652 8.134298 2.424456 0.000000 21 C 3.507464 4.150096 6.834425 4.228042 4.783173 22 C 6.653974 7.279254 1.367494 8.009135 8.549088 23 C 2.365001 2.384211 8.634205 1.386008 1.384998 24 C 7.898651 7.768248 1.475717 9.252297 9.141127 25 C 4.679799 4.176622 7.309327 5.291800 4.839107 26 C 9.122457 9.132828 2.510164 10.487826 10.500103 27 C 8.070631 7.526719 2.483630 9.377354 8.905016 28 C 10.311143 10.121085 3.780564 11.669277 11.501301 29 C 9.389049 8.691966 3.763272 10.677599 10.058674 30 C 10.432086 9.925779 4.269779 11.757056 11.303202 31 C 11.779632 11.145047 5.705078 13.089614 12.512042 32 H 2.752634 3.847550 4.310246 3.981516 4.817582 33 H 4.137889 4.472820 3.614663 5.461304 5.724940 34 H 2.924121 4.162129 4.691598 4.203937 5.160120 35 H 4.569053 3.833409 4.108214 5.591167 4.990727 36 H 3.382788 3.002442 5.356045 4.169214 3.852675 37 H 4.562497 4.628538 4.322222 5.530337 5.582868 38 H 3.997704 2.875658 4.910880 5.046257 4.189731 39 H 3.350408 1.082991 6.585620 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900973 3.399592 1.083106 42 H 3.408183 4.635729 7.084848 4.055931 5.149390 43 H 7.571027 8.316349 2.212138 8.915879 9.573279 44 H 5.564331 4.715796 8.036290 6.059568 5.269468 45 H 9.261004 9.534301 2.740453 10.626886 10.874342 46 H 7.292912 6.555365 2.672253 8.557527 7.925357 47 H 11.250952 11.156359 4.655165 12.616717 12.534282 48 H 9.714029 8.762431 4.630499 10.948775 10.096888 21 22 23 24 25 21 C 0.000000 22 C 6.883717 0.000000 23 C 4.793957 8.842631 0.000000 24 C 7.837041 2.538235 9.782055 0.000000 25 C 2.090758 7.714273 5.337599 8.011940 0.000000 26 C 8.962289 3.032462 11.089411 1.400409 9.214545 27 C 7.905011 3.763401 9.719335 1.400180 7.717992 28 C 9.991711 4.412561 12.187507 2.421604 10.032298 29 C 9.051843 4.946526 10.949430 2.421763 8.671994 30 C 10.033108 5.208667 12.125589 2.794254 9.787311 31 C 11.264566 6.620031 13.397180 4.229575 10.867143 32 H 4.832389 4.221646 4.844492 5.693781 5.970303 33 H 3.239835 3.839544 6.111248 4.610220 3.884123 34 H 2.644986 4.512847 5.148835 5.949163 4.135964 35 H 6.342220 4.879203 5.738596 4.915879 6.512673 36 H 6.020556 5.792048 4.340013 6.411921 6.495194 37 H 6.910536 4.657977 5.956818 5.393499 7.551815 38 H 3.706192 5.655069 5.089523 5.584879 3.186861 39 H 4.601278 7.259749 3.369525 7.387708 4.190649 40 H 4.716435 8.514370 2.161245 9.971995 6.020269 41 H 5.589437 9.419032 2.144021 9.810823 5.315561 42 H 1.080335 6.930148 4.875648 8.206799 3.150129 43 H 7.622444 1.079864 9.812701 2.942945 8.518584 44 H 3.134926 8.552287 5.900662 8.603101 1.080376 45 H 9.178679 2.745563 11.343464 2.162023 9.655712 46 H 7.215525 4.024598 8.804451 2.146265 6.909634 47 H 10.891972 5.076188 13.183367 3.404404 10.994799 48 H 9.319108 5.884804 11.090441 3.404817 8.701132 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720720 2.453988 2.454447 1.435322 32 H 6.804428 6.147612 8.073918 7.526063 8.390384 33 H 5.750955 4.818928 6.824342 6.056855 6.956299 34 H 7.015444 6.353524 8.222017 7.663149 8.508142 35 H 6.210146 4.757883 7.160882 5.938317 7.045166 36 H 7.669187 6.419453 8.737456 7.657814 8.733850 37 H 6.493475 5.652846 7.607444 6.899484 7.785898 38 H 6.944225 5.172217 7.784715 6.247640 7.483338 39 H 8.780703 6.968292 9.661244 8.040913 9.333704 40 H 11.149557 10.204583 12.379727 11.532063 12.556150 41 H 11.192537 9.447442 12.121051 10.522542 11.817669 42 H 9.263764 8.440970 10.375538 9.645571 10.549769 43 H 2.930433 4.299424 4.259042 5.300307 5.283874 44 H 9.809328 8.158713 10.519743 8.993499 10.147907 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393749 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084073 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270342 3.313887 0.000000 34 H 9.872258 2.594750 1.778500 0.000000 35 H 8.294496 3.058487 4.278984 4.728828 0.000000 36 H 10.021353 2.493456 4.742654 4.532188 1.775994 37 H 9.104816 2.475118 4.897110 4.856680 1.774471 38 H 8.649891 4.034890 2.569626 3.478562 3.478442 39 H 10.484047 4.302124 4.508522 4.618756 3.515565 40 H 13.915397 4.512813 6.141366 4.679018 6.467899 41 H 12.962999 5.792905 6.572422 6.160326 5.545505 42 H 11.829567 4.755459 3.633471 2.541233 6.740813 43 H 6.623982 5.157239 4.670343 5.287192 5.937313 44 H 11.132451 6.907445 4.774200 5.187605 7.119959 45 H 4.583850 6.829557 6.007294 7.069174 6.643133 46 H 4.598124 5.586624 4.273331 5.818404 3.954905 47 H 2.675287 8.948467 7.739607 9.080479 8.161416 48 H 2.675751 8.057731 6.507156 8.166242 6.183124 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813989 0.000000 39 H 3.143497 4.684493 2.397733 0.000000 40 H 4.979117 6.186051 6.023277 4.948234 0.000000 41 H 4.515253 6.282318 4.737418 2.494679 4.297680 42 H 6.246829 7.042594 4.523125 5.257994 4.312497 43 H 6.830869 5.624814 6.643515 8.317715 9.353730 44 H 7.182693 8.308115 3.710942 4.565991 6.818802 45 H 7.950140 6.656936 7.497108 9.292735 11.200898 46 H 5.626274 5.096584 4.213293 5.941027 9.437023 47 H 9.706070 8.494115 8.831215 10.722264 13.289957 48 H 7.927302 7.346467 6.302462 8.006007 11.860494 41 42 43 44 45 41 H 0.000000 42 H 6.046186 0.000000 43 H 10.462241 7.600879 0.000000 44 H 5.546723 4.165933 9.359570 0.000000 45 H 11.636257 9.358146 2.296337 10.332156 0.000000 46 H 8.423933 7.820671 4.765331 7.320477 4.294493 47 H 13.174258 11.229238 4.716374 11.492383 2.455400 48 H 10.457999 10.006526 6.316249 8.899394 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833577 0.0627577 0.0596953 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2669231078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2247950270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000010 -0.000001 Rot= 1.000000 0.000002 -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 814 242. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003175 -0.000001778 2 9 0.000000251 -0.000002064 -0.000000251 3 9 0.000000015 0.000001752 0.000000341 4 8 0.000000098 0.000001071 0.000000801 5 7 0.000000568 -0.000001364 0.000002635 6 7 0.000000398 -0.000000338 -0.000001754 7 7 -0.000000362 0.000000469 0.000004316 8 7 0.000000065 -0.000000499 0.000005106 9 7 -0.000000046 0.000002035 -0.000000559 10 6 -0.000000050 0.000000287 -0.000000252 11 6 -0.000000211 -0.000000468 -0.000001494 12 6 0.000000271 -0.000001150 0.000001689 13 6 -0.000000240 0.000000547 0.000000163 14 6 -0.000000189 0.000001057 -0.000002842 15 6 -0.000000087 -0.000000973 -0.000001828 16 6 -0.000000128 -0.000000371 -0.000000444 17 6 -0.000000253 0.000002069 0.000000698 18 6 0.000000193 -0.000001511 -0.000001547 19 6 0.000000547 -0.000000185 0.000000431 20 6 -0.000000167 0.000002598 0.000000484 21 6 0.000000363 -0.000001227 0.000003471 22 6 0.000000307 -0.000002934 -0.000002041 23 6 -0.000000865 0.000001437 0.000000003 24 6 -0.000000147 -0.000000483 -0.000001367 25 6 -0.000000094 0.000000807 0.000004916 26 6 0.000000323 -0.000001696 -0.000001544 27 6 0.000000006 0.000000823 -0.000000820 28 6 0.000000430 -0.000000739 -0.000001563 29 6 -0.000000391 0.000001409 -0.000000436 30 6 -0.000000032 0.000000677 -0.000000905 31 6 -0.000000838 0.000000891 -0.000000154 32 1 0.000000233 -0.000001116 -0.000002063 33 1 0.000000319 -0.000001468 0.000001581 34 1 0.000000372 -0.000002387 0.000000921 35 1 -0.000000280 0.000001983 -0.000002603 36 1 -0.000000157 0.000001600 -0.000002727 37 1 -0.000000162 0.000000652 -0.000004025 38 1 -0.000000483 0.000001598 0.000001664 39 1 -0.000000491 0.000002974 0.000000634 40 1 0.000000051 -0.000001084 -0.000000264 41 1 -0.000000616 0.000003758 0.000000682 42 1 0.000000561 -0.000002658 0.000003247 43 1 0.000000571 -0.000003865 -0.000002075 44 1 -0.000000118 0.000001467 0.000006001 45 1 0.000000443 -0.000002814 -0.000002381 46 1 -0.000000229 0.000001526 -0.000000338 47 1 0.000000194 -0.000001650 -0.000001848 48 1 -0.000000467 0.000002734 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006001 RMS 0.000001638 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 0.000000195 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 108 110 166 167 193 DE= 7.87D-11 DEPred=-8.30D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00259 0.00315 0.00402 0.00447 0.00514 Eigenvalues --- 0.00690 0.01105 0.01263 0.01504 0.01619 Eigenvalues --- 0.01857 0.01958 0.02028 0.02100 0.02132 Eigenvalues --- 0.02152 0.02179 0.02198 0.02205 0.02213 Eigenvalues --- 0.02219 0.02229 0.02252 0.02257 0.02278 Eigenvalues --- 0.02282 0.02286 0.02319 0.02451 0.02510 Eigenvalues --- 0.02550 0.02775 0.03719 0.04162 0.04665 Eigenvalues --- 0.04997 0.05271 0.05522 0.05619 0.05671 Eigenvalues --- 0.05790 0.05994 0.06602 0.06978 0.07169 Eigenvalues --- 0.07903 0.08785 0.09059 0.09350 0.12617 Eigenvalues --- 0.14626 0.15369 0.15504 0.15903 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16039 0.16177 0.16182 0.16453 0.17237 Eigenvalues --- 0.18199 0.19901 0.22034 0.22130 0.22624 Eigenvalues --- 0.23020 0.23084 0.23306 0.24105 0.24318 Eigenvalues --- 0.24606 0.24893 0.24970 0.25203 0.25328 Eigenvalues --- 0.25946 0.26039 0.26772 0.27607 0.28405 Eigenvalues --- 0.29180 0.29717 0.30711 0.31520 0.32312 Eigenvalues --- 0.33089 0.33799 0.34360 0.34526 0.34541 Eigenvalues --- 0.34659 0.34774 0.34794 0.35286 0.35483 Eigenvalues --- 0.35499 0.35538 0.35633 0.35685 0.35741 Eigenvalues --- 0.35815 0.36072 0.36349 0.36437 0.36600 Eigenvalues --- 0.37904 0.40932 0.42204 0.42735 0.43127 Eigenvalues --- 0.43635 0.44387 0.46002 0.46135 0.46790 Eigenvalues --- 0.47103 0.47665 0.47747 0.47998 0.48549 Eigenvalues --- 0.49427 0.49747 0.50253 0.52289 0.52592 Eigenvalues --- 0.52933 0.54332 0.55488 0.57485 0.61900 Eigenvalues --- 0.65963 0.66403 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.50083402D-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: 0.50526 0.49474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92494 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96033 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 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-3.13859 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.530580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705495 2.595687 2 9 0 -3.549856 -0.990167 1.769159 3 9 0 -6.992503 -0.954797 -1.395899 4 8 0 -0.814901 0.233630 -1.268202 5 7 0 -2.115246 2.018410 0.699911 6 7 0 1.554689 -1.054347 0.250360 7 7 0 -1.846410 2.725125 -0.422538 8 7 0 -3.654857 3.571679 0.625268 9 7 0 8.629517 0.996530 -1.668691 10 6 0 -1.513368 -0.223563 -0.136420 11 6 0 -0.879273 -1.582858 0.286741 12 6 0 -1.363367 0.816535 1.001561 13 6 0 -2.998601 -0.432826 -0.467604 14 6 0 -0.818239 -2.562386 -0.889787 15 6 0 0.488385 -1.411215 0.896974 16 6 0 -3.943178 -0.800853 0.488940 17 6 0 -3.470807 -0.251698 -1.767519 18 6 0 2.657459 -0.985949 1.075778 19 6 0 -5.286565 -0.982351 0.210833 20 6 0 -4.810223 -0.423480 -2.099741 21 6 0 -3.199311 2.529219 1.301094 22 6 0 2.415496 -1.303156 2.383781 23 6 0 -5.696056 -0.785871 -1.098645 24 6 0 3.952204 -0.574301 0.499654 25 6 0 -2.796653 3.644119 -0.421153 26 6 0 5.150551 -0.725490 1.208352 27 6 0 3.987713 -0.017286 -0.784471 28 6 0 6.355425 -0.321157 0.656540 29 6 0 5.187322 0.388538 -1.347604 30 6 0 6.376852 0.239141 -0.626064 31 6 0 7.622666 0.657775 -1.202988 32 1 0 -1.531801 -1.999878 1.058734 33 1 0 -0.308666 1.079712 1.102046 34 1 0 -1.729327 0.428591 1.951060 35 1 0 -0.158107 -2.178102 -1.668087 36 1 0 -1.813799 -2.713979 -1.313578 37 1 0 -0.436504 -3.528256 -0.550801 38 1 0 -1.009730 1.181100 -1.368024 39 1 0 -2.757260 0.025082 -2.533751 40 1 0 -5.983804 -1.264729 0.989147 41 1 0 -5.164380 -0.280458 -3.113268 42 1 0 -3.607966 2.119662 2.213447 43 1 0 3.100204 -1.310049 3.218787 44 1 0 -2.865187 4.390454 -1.199292 45 1 0 5.151556 -1.173563 2.195762 46 1 0 3.060985 0.095176 -1.334462 47 1 0 7.278866 -0.442934 1.211012 48 1 0 5.206646 0.821531 -2.341262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447288 0.000000 3 F 8.752897 4.676608 0.000000 4 O 4.601448 4.266524 6.292172 0.000000 5 N 5.072895 3.500420 6.084407 2.958007 0.000000 6 N 2.560173 5.326092 8.704859 3.095137 4.807531 7 N 5.961434 4.637744 6.400901 2.826077 1.353370 8 N 7.157581 4.704249 5.976117 4.774217 2.188291 9 N 9.348761 12.810266 15.745780 9.483641 11.050088 10 C 3.851403 2.892439 5.669383 1.406347 2.467418 11 C 2.834922 3.111408 6.371602 2.391991 3.829814 12 C 3.662626 2.938387 6.369662 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419436 2.855165 14 C 3.921327 4.123543 6.400158 2.821509 5.019269 15 C 1.745436 4.152756 7.837682 3.015304 4.310459 16 C 5.233174 1.352592 3.588132 3.734143 3.366614 17 C 6.249746 3.613817 3.610372 2.745669 3.616510 18 C 2.534640 6.245923 9.961521 4.363358 5.652094 19 C 6.540916 2.333366 2.343623 4.864353 4.393293 20 C 7.397918 4.108289 2.353728 4.133503 4.589529 21 C 5.940781 3.567639 5.813815 4.190039 1.340725 22 C 1.715843 6.005094 10.144840 5.112158 5.864797 23 C 7.495828 3.587786 1.340772 4.989369 4.890909 24 C 3.982047 7.620072 11.114158 5.148141 6.601228 25 C 7.097650 5.180868 6.301215 4.034386 2.089026 26 C 4.706720 8.722479 12.421291 6.529920 7.783271 27 C 4.968617 8.017636 11.037115 4.833431 6.602542 28 C 6.080642 9.989999 13.519659 7.444863 8.787930 29 C 6.287033 9.378343 12.253775 6.004746 7.757338 30 C 6.760105 10.285322 13.444619 7.220366 8.777229 31 C 8.191298 11.677955 14.705127 8.448473 10.014953 32 H 2.775941 2.365749 6.077555 3.304109 4.076248 33 H 3.336546 3.903173 7.419746 2.567140 2.075234 34 H 3.342398 2.315230 6.388812 3.352288 2.059572 35 H 4.387242 4.972907 6.948346 2.531350 5.200819 36 H 4.788424 3.935567 5.469960 3.112596 5.151748 37 H 3.828429 4.638649 7.093518 3.848329 5.928571 38 H 5.213343 4.583510 6.352669 0.972432 2.489901 39 H 6.456332 4.491545 4.493568 2.327630 3.852546 40 H 6.947496 2.570584 2.608060 5.835946 5.082165 41 H 8.350634 5.191191 2.597329 4.752527 5.396512 42 H 5.819438 3.141944 5.825355 4.845639 2.128205 43 H 2.452851 6.813739 11.103344 6.151753 6.680142 44 H 8.044360 6.183167 6.756116 4.635473 3.129852 45 H 4.440701 8.713794 12.665941 7.041154 8.076675 46 H 4.896774 7.383337 10.108355 3.878924 5.884800 47 H 6.781879 10.856898 14.516541 8.491956 9.724649 48 H 7.107956 9.841451 12.363991 6.144600 8.018189 6 7 8 9 10 6 N 0.000000 7 N 5.128808 0.000000 8 N 6.977108 2.255001 0.000000 9 N 7.611967 10.690462 12.759290 0.000000 10 C 3.201995 2.981199 4.423800 10.330276 0.000000 11 C 2.490948 4.471818 5.864105 10.044603 1.558469 12 C 3.546766 2.429836 3.603241 10.345065 1.548969 13 C 4.651259 3.361880 4.202512 11.777046 1.536031 14 C 3.033959 5.406777 6.925933 10.125842 2.553597 15 C 1.297101 4.929674 6.486101 8.868929 2.546652 16 C 5.508877 4.202351 4.384148 12.882493 2.574552 17 C 5.474641 3.648167 4.514146 12.164937 2.548106 18 C 1.379164 6.025102 7.798734 6.864971 4.409813 19 C 6.841747 5.097176 4.855246 14.181182 3.864370 20 C 6.814181 4.637986 4.972106 13.521421 3.842375 21 C 6.045370 2.199915 1.323248 12.291864 3.533647 22 C 2.313953 6.501255 7.981577 7.766927 4.790919 23 C 7.380054 5.253950 5.111420 14.447282 4.328620 24 C 2.457777 6.735026 8.664427 5.389479 5.513627 25 C 6.438998 1.321936 1.355270 11.795060 4.084955 26 C 3.735789 7.970195 9.815338 4.831764 6.816756 27 C 2.840066 6.456687 8.560193 4.832806 5.542961 28 C 4.873357 8.815573 10.740618 3.509202 7.909248 29 C 4.222727 7.469187 9.602537 3.510194 6.836730 30 C 5.068973 8.593229 10.644568 2.595228 7.918928 31 C 6.470234 9.723499 11.790500 1.159907 9.240208 32 H 3.327750 4.961733 5.978085 10.939365 2.141034 33 H 2.958323 2.719631 4.199310 9.358153 2.164170 34 H 3.984501 3.304807 3.917192 10.987757 2.197616 35 H 2.806588 5.333234 7.109621 9.343481 2.828949 36 H 4.067800 5.511703 6.830674 11.088590 2.770943 37 H 3.275200 6.411635 7.883527 10.193925 3.500334 38 H 3.767312 1.994490 4.084700 9.645701 1.934833 39 H 5.244935 3.546421 4.833573 11.460834 2.712247 40 H 7.577529 5.918600 5.380265 15.024199 4.726069 41 H 7.553726 5.223264 5.576223 13.927996 4.711130 42 H 6.370326 3.227705 2.152409 12.887529 3.924274 43 H 3.356420 7.349208 8.728600 7.731821 5.807143 44 H 7.161190 2.101088 2.150113 11.994468 4.924050 45 H 4.090997 8.427739 10.126040 5.633784 7.124801 46 H 2.470221 5.641876 7.812115 5.650902 4.739368 47 H 5.836341 9.796721 11.662183 3.491276 8.897588 48 H 4.855122 7.553196 9.741142 3.492710 7.149275 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898757 3.870192 2.494991 0.000000 16 C 3.168585 3.087742 1.393788 3.843064 4.491969 17 C 3.564831 3.640086 1.394835 3.625715 4.911131 18 C 3.672513 4.406982 5.888886 4.292909 2.217589 19 C 4.448662 4.387792 2.448884 4.865574 5.831360 20 C 4.742554 4.799638 2.438428 4.687733 6.166941 21 C 4.829148 2.528576 3.455762 6.032736 5.411971 22 C 3.915522 4.547903 6.180640 4.770634 2.436396 23 C 5.075025 5.074521 2.792690 5.195453 6.528465 24 C 4.940212 5.517393 7.019209 5.351650 3.585573 25 C 5.612375 3.474717 4.082208 6.531037 6.171332 26 C 6.159807 6.697143 8.324852 6.588082 4.722602 27 C 5.223607 5.702563 7.005831 5.439283 4.124996 28 C 7.353196 7.809809 9.421994 7.673049 5.972285 29 C 6.584912 6.972322 8.273957 6.707034 5.509741 30 C 7.536860 7.930545 9.400839 7.725765 6.302172 31 C 8.917550 9.253866 10.702407 9.039713 7.719361 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182338 2.623369 34 H 2.745629 1.089025 2.864093 4.224504 3.068261 35 H 2.166967 4.188975 3.543381 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705965 4.019073 1.092491 2.726415 38 H 3.224087 2.423407 2.714982 3.778766 3.754286 39 H 3.750664 3.881722 2.129998 3.627314 4.936298 40 H 5.162443 5.067569 3.424270 5.647776 6.474503 41 H 5.623028 5.708144 3.422477 5.388878 7.022421 42 H 4.986644 2.864443 3.751607 6.271700 5.565994 43 H 4.950510 5.418663 7.180140 5.814028 3.496090 44 H 6.467813 4.457815 4.880287 7.254500 7.021405 45 H 6.338989 6.915983 8.606234 6.862062 4.846493 46 H 4.579273 5.054923 6.144007 4.723214 3.723815 47 H 8.289086 8.736036 10.413654 8.629516 6.866354 48 H 7.051659 7.371537 8.509412 7.060943 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795521 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134282 2.424456 0.000000 21 C 3.507465 4.150132 6.834392 4.228051 4.783215 22 C 6.653982 7.279246 1.367493 8.009142 8.549082 23 C 2.365001 2.384211 8.634197 1.386008 1.384998 24 C 7.898640 7.768220 1.475717 9.252285 9.141101 25 C 4.679804 4.176671 7.309287 5.291813 4.839161 26 C 9.122453 9.132804 2.510164 10.487822 10.500081 27 C 8.070601 7.526676 2.483629 9.377324 8.904976 28 C 10.311131 10.121053 3.780564 11.669265 11.501271 29 C 9.389014 8.691917 3.763270 10.677563 10.058627 30 C 10.432059 9.925736 4.269778 11.757029 11.303160 31 C 11.779600 11.144999 5.705076 13.089582 12.511994 32 H 2.752647 3.847542 4.310248 3.981526 4.817576 33 H 4.137886 4.472828 3.614629 5.461304 5.724949 34 H 2.924118 4.162136 4.691580 4.203937 5.160129 35 H 4.569063 3.833392 4.108215 5.591175 4.990711 36 H 3.382806 3.002426 5.356048 4.169228 3.852660 37 H 4.562516 4.628523 4.322232 5.530353 5.582854 38 H 3.997696 2.875658 4.910860 5.046249 4.189729 39 H 3.350408 1.082991 6.585595 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839016 2.163343 8.900953 3.399592 1.083106 42 H 3.408182 4.635758 7.084819 4.055939 5.149425 43 H 7.571035 8.316341 2.212137 8.915888 9.573274 44 H 5.564338 4.715850 8.036247 6.059583 5.269529 45 H 9.261013 9.534284 2.740454 10.626894 10.874328 46 H 7.292871 6.555316 2.672251 8.557488 7.925312 47 H 11.250946 11.156330 4.655165 12.616711 12.534254 48 H 9.713983 8.762374 4.630497 10.948728 10.096833 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793986 8.842632 0.000000 24 C 7.836983 2.538235 9.782037 0.000000 25 C 2.090758 7.714252 5.337635 8.011868 0.000000 26 C 8.962250 3.032467 11.089399 1.400410 9.214490 27 C 7.904909 3.763396 9.719301 1.400180 7.717870 28 C 9.991649 4.412564 12.187486 2.421603 10.032216 29 C 9.051725 4.946522 10.949389 2.421763 8.671850 30 C 10.033010 5.208665 12.125556 2.794253 9.787189 31 C 11.264454 6.620029 13.397140 4.229573 10.867002 32 H 4.832395 4.221649 4.844493 5.693782 5.970311 33 H 3.239833 3.839527 6.111253 4.610168 3.884121 34 H 2.644985 4.512843 5.148840 5.949132 4.135965 35 H 6.342225 4.879200 5.738592 4.915886 6.512681 36 H 6.020571 5.792048 4.340013 6.411928 6.495216 37 H 6.910544 4.657976 5.956819 5.393521 7.551826 38 H 3.706195 5.655064 5.089518 5.584841 3.186867 39 H 4.601320 7.259734 3.369525 7.387673 4.190710 40 H 4.716435 8.514383 2.161245 9.971989 6.020271 41 H 5.589487 9.419021 2.144021 9.810792 5.315629 42 H 1.080335 6.930137 4.875674 8.206747 3.150129 43 H 7.622428 1.079864 9.812704 2.942943 8.518560 44 H 3.134926 8.552264 5.900703 8.603024 1.080376 45 H 9.178671 2.745573 11.343461 2.162023 9.655690 46 H 7.215402 4.024590 8.804409 2.146265 6.909490 47 H 10.891924 5.076194 13.183351 3.404404 10.994729 48 H 9.318962 5.884798 11.090390 3.404816 8.700955 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804431 6.147610 8.073921 7.526062 8.390385 33 H 5.750923 4.818841 6.824296 6.056764 6.956226 34 H 7.015428 6.353462 8.221989 7.663081 8.508090 35 H 6.210140 4.757912 7.160882 5.938347 7.045181 36 H 7.669185 6.419474 8.737458 7.657837 8.733863 37 H 6.493482 5.652894 7.607461 6.899536 7.785934 38 H 6.944197 5.172147 7.784674 6.247561 7.483274 39 H 8.780670 6.968245 9.661204 8.040859 9.333654 40 H 11.149560 10.204558 12.379722 11.532032 12.556129 41 H 11.192509 9.447399 12.121015 10.522492 11.817622 42 H 9.263732 8.440877 10.375486 9.645463 10.549682 43 H 2.930440 4.299417 4.259047 5.300301 5.283872 44 H 9.809265 8.158583 10.519651 8.993343 10.147772 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270263 3.313882 0.000000 34 H 9.872199 2.594749 1.778499 0.000000 35 H 8.294513 3.058488 4.278978 4.728826 0.000000 36 H 10.021369 2.493457 4.742653 4.532189 1.775994 37 H 9.104858 2.475119 4.897103 4.856679 1.774472 38 H 8.649819 4.034890 2.569634 3.478564 3.478439 39 H 10.483992 4.302111 4.508534 4.618765 3.515535 40 H 13.915370 4.512828 6.141363 4.679015 6.467912 41 H 12.962947 5.792895 6.572434 6.160337 5.545481 42 H 11.829465 4.755464 3.633468 2.541231 6.740816 43 H 6.623979 5.157243 4.670326 5.287189 5.937309 44 H 11.132294 6.907455 4.774198 5.187606 7.119970 45 H 4.583851 6.829560 6.007287 7.069181 6.643113 46 H 4.598123 5.586620 4.273223 5.818325 3.954953 47 H 2.675286 8.948470 7.739572 9.080461 8.161409 48 H 2.675750 8.057729 6.507050 8.166159 6.183166 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813988 0.000000 39 H 3.143468 4.684464 2.397740 0.000000 40 H 4.979138 6.186076 6.023268 4.948233 0.000000 41 H 4.515229 6.282295 4.737419 2.494678 4.297680 42 H 6.246841 7.042600 4.523126 5.258028 4.312496 43 H 6.830869 5.624814 6.643509 8.317701 9.353745 44 H 7.182718 8.308129 3.710949 4.566060 6.818807 45 H 7.950127 6.656921 7.497097 9.292707 11.200914 46 H 5.626305 5.096648 4.213203 5.940975 9.436987 47 H 9.706068 8.494124 8.831180 10.722225 13.289959 48 H 7.927333 7.346533 6.302366 8.005946 11.860450 41 42 43 44 45 41 H 0.000000 42 H 6.046229 0.000000 43 H 10.462232 7.600867 0.000000 44 H 5.546802 4.165933 9.359542 0.000000 45 H 11.636235 9.358145 2.296357 10.332127 0.000000 46 H 8.423887 7.820557 4.765320 7.320327 4.294493 47 H 13.174223 11.229198 4.716383 11.492303 2.455402 48 H 10.457942 10.006393 6.316239 8.899201 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833548 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2683738062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2262457364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000006 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000492 -0.000003143 -0.000001989 2 9 0.000000300 -0.000002066 -0.000000345 3 9 -0.000000207 0.000001770 0.000000314 4 8 -0.000000139 0.000001368 0.000000631 5 7 0.000000314 -0.000001028 0.000002835 6 7 0.000000158 -0.000000346 -0.000001553 7 7 -0.000000116 0.000000510 0.000003955 8 7 0.000000122 -0.000000653 0.000005040 9 7 -0.000000237 0.000001855 -0.000000407 10 6 -0.000000055 0.000000220 0.000000004 11 6 -0.000000032 -0.000000385 -0.000001596 12 6 0.000000223 -0.000001157 0.000001445 13 6 -0.000000160 0.000000566 0.000000157 14 6 -0.000000207 0.000001056 -0.000002815 15 6 0.000000061 -0.000001088 -0.000001703 16 6 0.000000062 -0.000000484 -0.000000233 17 6 -0.000000289 0.000002118 0.000000574 18 6 0.000000217 -0.000001404 -0.000001542 19 6 0.000000186 -0.000000192 0.000000110 20 6 -0.000000317 0.000002581 0.000000498 21 6 0.000000352 -0.000001428 0.000003652 22 6 0.000000403 -0.000002941 -0.000001968 23 6 -0.000000418 0.000001400 0.000000181 24 6 -0.000000005 -0.000000637 -0.000001363 25 6 -0.000000027 0.000000611 0.000004988 26 6 0.000000264 -0.000001601 -0.000001698 27 6 -0.000000107 0.000000818 -0.000000703 28 6 0.000000212 -0.000000879 -0.000001487 29 6 -0.000000300 0.000001448 -0.000000440 30 6 -0.000000119 0.000000616 -0.000000851 31 6 -0.000000347 0.000001187 -0.000000468 32 1 0.000000185 -0.000001224 -0.000002002 33 1 0.000000267 -0.000001382 0.000001499 34 1 0.000000383 -0.000002351 0.000000939 35 1 -0.000000336 0.000001970 -0.000002503 36 1 -0.000000256 0.000001584 -0.000002772 37 1 -0.000000164 0.000000637 -0.000004024 38 1 -0.000000299 0.000001613 0.000001707 39 1 -0.000000497 0.000003045 0.000000664 40 1 0.000000134 -0.000001112 -0.000000259 41 1 -0.000000609 0.000003794 0.000000739 42 1 0.000000485 -0.000002631 0.000003316 43 1 0.000000587 -0.000003918 -0.000002065 44 1 -0.000000136 0.000001458 0.000005938 45 1 0.000000419 -0.000002747 -0.000002299 46 1 -0.000000233 0.000001502 -0.000000364 47 1 0.000000221 -0.000001606 -0.000001824 48 1 -0.000000432 0.000002673 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000067 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 110 194 DE= -1.96D-11 DEPred=-7.53D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00268 0.00317 0.00416 0.00431 0.00499 Eigenvalues --- 0.00690 0.01102 0.01267 0.01505 0.01623 Eigenvalues --- 0.01857 0.01954 0.02020 0.02100 0.02128 Eigenvalues --- 0.02151 0.02177 0.02197 0.02205 0.02213 Eigenvalues --- 0.02218 0.02229 0.02251 0.02257 0.02279 Eigenvalues --- 0.02282 0.02286 0.02319 0.02443 0.02508 Eigenvalues --- 0.02550 0.02774 0.03722 0.04152 0.04594 Eigenvalues --- 0.04999 0.05269 0.05505 0.05620 0.05666 Eigenvalues --- 0.05763 0.05994 0.06595 0.06981 0.07152 Eigenvalues --- 0.07891 0.08718 0.09057 0.09350 0.12619 Eigenvalues --- 0.14622 0.15367 0.15459 0.15903 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16039 0.16173 0.16179 0.16447 0.17236 Eigenvalues --- 0.18199 0.19886 0.22032 0.22130 0.22556 Eigenvalues --- 0.22991 0.23079 0.23297 0.24103 0.24294 Eigenvalues --- 0.24604 0.24892 0.24967 0.25199 0.25310 Eigenvalues --- 0.25944 0.25987 0.26770 0.27605 0.28338 Eigenvalues --- 0.29168 0.29709 0.30634 0.31458 0.32307 Eigenvalues --- 0.33078 0.33782 0.34274 0.34526 0.34541 Eigenvalues --- 0.34659 0.34768 0.34783 0.35275 0.35479 Eigenvalues --- 0.35499 0.35538 0.35626 0.35684 0.35738 Eigenvalues --- 0.35812 0.36067 0.36284 0.36388 0.36603 Eigenvalues --- 0.36845 0.40932 0.42175 0.42735 0.43122 Eigenvalues --- 0.43637 0.44368 0.45473 0.46092 0.46772 Eigenvalues --- 0.47007 0.47663 0.47723 0.47957 0.48547 Eigenvalues --- 0.49410 0.49440 0.49829 0.51188 0.52399 Eigenvalues --- 0.52660 0.53751 0.55285 0.56644 0.61472 Eigenvalues --- 0.65836 0.65992 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.31196705D-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= 2.68435675D-03 Quartic linear search produced a step of -0.52023. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 0.00000 2.19191 R16 2.94508 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1.87533 -0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 0.00000 -0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 -0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85618 0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 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 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.911914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705470 2.595684 2 9 0 -3.549848 -0.990201 1.769152 3 9 0 -6.992502 -0.954811 -1.395898 4 8 0 -0.814907 0.233654 -1.268199 5 7 0 -2.115267 2.018415 0.699924 6 7 0 1.554697 -1.054332 0.250357 7 7 0 -1.846438 2.725136 -0.422522 8 7 0 -3.654900 3.571662 0.625281 9 7 0 8.629546 0.996464 -1.668701 10 6 0 -1.513371 -0.223550 -0.136420 11 6 0 -0.879266 -1.582843 0.286733 12 6 0 -1.363378 0.816543 1.001567 13 6 0 -2.998603 -0.432822 -0.467604 14 6 0 -0.818223 -2.562360 -0.889804 15 6 0 0.488389 -1.411195 0.896970 16 6 0 -3.943175 -0.800872 0.488936 17 6 0 -3.470814 -0.251675 -1.767515 18 6 0 2.657464 -0.985935 1.075777 19 6 0 -5.286560 -0.982377 0.210829 20 6 0 -4.810229 -0.423463 -2.099736 21 6 0 -3.199341 2.529206 1.301105 22 6 0 2.415497 -1.303138 2.383781 23 6 0 -5.696056 -0.785879 -1.098645 24 6 0 3.952214 -0.574300 0.499654 25 6 0 -2.796695 3.644117 -0.421137 26 6 0 5.150554 -0.725457 1.208371 27 6 0 3.987735 -0.017331 -0.784491 28 6 0 6.355432 -0.321141 0.656557 29 6 0 5.187348 0.388477 -1.347626 30 6 0 6.376872 0.239110 -0.626069 31 6 0 7.622691 0.657725 -1.202995 32 1 0 -1.531792 -1.999874 1.058721 33 1 0 -0.308680 1.079729 1.102054 34 1 0 -1.729334 0.428591 1.951065 35 1 0 -0.158090 -2.178066 -1.668097 36 1 0 -1.813781 -2.713954 -1.313599 37 1 0 -0.436485 -3.528231 -0.550824 38 1 0 -1.009741 1.181125 -1.368014 39 1 0 -2.757271 0.025124 -2.533744 40 1 0 -5.983796 -1.264774 0.989141 41 1 0 -5.164389 -0.280427 -3.113260 42 1 0 -3.607992 2.119642 2.213457 43 1 0 3.100202 -1.310034 3.218789 44 1 0 -2.865236 4.390453 -1.199274 45 1 0 5.151551 -1.173491 2.195798 46 1 0 3.061013 0.095108 -1.334496 47 1 0 7.278868 -0.442895 1.211043 48 1 0 5.206681 0.821434 -2.341300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447271 0.000000 3 F 8.752890 4.676608 0.000000 4 O 4.601445 4.266523 6.292172 0.000000 5 N 5.072885 3.500434 6.084404 2.958008 0.000000 6 N 2.560173 5.326090 8.704865 3.095149 4.807548 7 N 5.961426 4.637755 6.400895 2.826076 1.353370 8 N 7.157571 4.704261 5.976096 4.774214 2.188291 9 N 9.348762 12.810282 15.745802 9.483669 11.050148 10 C 3.851398 2.892437 5.669383 1.406347 2.467419 11 C 2.834922 3.111398 6.371603 2.391990 3.829815 12 C 3.662617 2.938394 6.369661 2.406744 1.449421 13 C 5.013783 2.370152 4.133453 2.419436 2.855165 14 C 3.921332 4.123531 6.400162 2.821506 5.019269 15 C 1.745436 4.152746 7.837683 3.015306 4.310461 16 C 5.233163 1.352592 3.588132 3.734143 3.366621 17 C 6.249745 3.613817 3.610372 2.745669 3.616500 18 C 2.534641 6.245920 9.961526 4.363369 5.652110 19 C 6.540905 2.333367 2.343623 4.864354 4.393298 20 C 7.397916 4.108289 2.353728 4.133503 4.589519 21 C 5.940771 3.567653 5.813800 4.190037 1.340725 22 C 1.715843 6.005085 10.144839 5.112162 5.864803 23 C 7.495822 3.587787 1.340772 4.989370 4.890906 24 C 3.982048 7.620075 11.114168 5.148159 6.601258 25 C 7.097642 5.180879 6.301198 4.034383 2.089026 26 C 4.706719 8.722475 12.421298 6.529933 7.783284 27 C 4.968620 8.017651 11.037133 4.833461 6.602604 28 C 6.080641 9.990000 13.519669 7.444881 8.787955 29 C 6.287036 9.378361 12.253796 6.004777 7.757406 30 C 6.760107 10.285332 13.444636 7.220391 8.777278 31 C 8.191299 11.677968 14.705147 8.448500 10.015009 32 H 2.775941 2.365735 6.077554 3.304108 4.076251 33 H 3.336539 3.903178 7.419744 2.567140 2.075234 34 H 3.342386 2.315239 6.388810 3.352288 2.059572 35 H 4.387244 4.972899 6.948354 2.531348 5.200819 36 H 4.788429 3.935557 5.469964 3.112588 5.151746 37 H 3.828439 4.638633 7.093518 3.848326 5.928571 38 H 5.213336 4.583515 6.352671 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327631 3.852530 40 H 6.947484 2.570585 2.608060 5.835947 5.082173 41 H 8.350634 5.191191 2.597330 4.752528 5.396498 42 H 5.819426 3.141959 5.825342 4.845637 2.128205 43 H 2.452850 6.813730 11.103342 6.151757 6.680147 44 H 8.044353 6.183177 6.756096 4.635469 3.129852 45 H 4.440698 8.713780 12.665944 7.041162 8.076667 46 H 4.896778 7.383360 10.108376 3.878962 5.884883 47 H 6.781878 10.856893 14.516550 8.491971 9.724663 48 H 7.107959 9.841475 12.364017 6.144637 8.018275 6 7 8 9 10 6 N 0.000000 7 N 5.128827 0.000000 8 N 6.977126 2.255001 0.000000 9 N 7.611967 10.690534 12.759373 0.000000 10 C 3.202005 2.981198 4.423796 10.330300 0.000000 11 C 2.490948 4.471817 5.864101 10.044603 1.558469 12 C 3.546781 2.429836 3.603240 10.345107 1.548969 13 C 4.651267 3.361877 4.202501 11.777068 1.536031 14 C 3.033952 5.406774 6.925926 10.125821 2.553596 15 C 1.297101 4.929677 6.486102 8.868930 2.546653 16 C 5.508880 4.202356 4.384147 12.882512 2.574552 17 C 5.474653 3.648151 4.514119 12.164963 2.548106 18 C 1.379164 6.025122 7.798755 6.864971 4.409821 19 C 6.841750 5.097178 4.855240 14.181201 3.864370 20 C 6.814192 4.637971 4.972075 13.521447 3.842375 21 C 6.045386 2.199915 1.323248 12.291933 3.533644 22 C 2.313953 6.501263 7.981586 7.766929 4.790921 23 C 7.380060 5.253944 5.111400 14.447304 4.328619 24 C 2.457777 6.735062 8.664465 5.389480 5.513641 25 C 6.439017 1.321936 1.355270 11.795146 4.084952 26 C 3.735792 7.970214 9.815357 4.831763 6.816764 27 C 2.840063 6.456758 8.560268 4.832806 5.542986 28 C 4.873359 8.815605 10.740654 3.509202 7.909261 29 C 4.222725 7.469266 9.602623 3.510194 6.836756 30 C 5.068973 8.593287 10.644633 2.595228 7.918949 31 C 6.470234 9.723566 11.790576 1.159907 9.240230 32 H 3.327749 4.961734 5.978083 10.939363 2.141034 33 H 2.958340 2.719632 4.199313 9.358199 2.164170 34 H 3.984511 3.304807 3.917193 10.987793 2.197617 35 H 2.806579 5.333233 7.109616 9.343458 2.828950 36 H 4.067794 5.511695 6.830662 11.088570 2.770940 37 H 3.275190 6.411633 7.883521 10.193892 3.500333 38 H 3.767325 1.994490 4.084698 9.645744 1.934833 39 H 5.244951 3.546398 4.833540 11.460864 2.712248 40 H 7.577529 5.918606 5.380266 15.024216 4.726069 41 H 7.553739 5.223244 5.576185 13.928024 4.711130 42 H 6.370340 3.227705 2.152409 12.887592 3.924271 43 H 3.356420 7.349217 8.728610 7.731826 5.807145 44 H 7.161210 2.101088 2.150113 11.994563 4.924045 45 H 4.091002 8.427737 10.126034 5.633783 7.124803 46 H 2.470215 5.641969 7.812210 5.650902 4.739401 47 H 5.836344 9.796743 11.662207 3.491276 8.897598 48 H 4.855118 7.553296 9.741251 3.492711 7.149307 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898758 3.870193 2.494990 0.000000 16 C 3.168580 3.087746 1.393788 3.843058 4.491965 17 C 3.564836 3.640081 1.394835 3.625725 4.911136 18 C 3.672513 4.406996 5.888893 4.292904 2.217589 19 C 4.448658 4.387794 2.448884 4.865571 5.831356 20 C 4.742558 4.799633 2.438428 4.687743 6.166945 21 C 4.829145 2.528576 3.455754 6.032732 5.411972 22 C 3.915522 4.547907 6.180641 4.770633 2.436396 23 C 5.075026 5.074519 2.792690 5.195456 6.528466 24 C 4.940212 5.517416 7.019221 5.351639 3.585573 25 C 5.612372 3.474717 4.082200 6.531031 6.171334 26 C 6.159810 6.697152 8.324860 6.588084 4.722604 27 C 5.223605 5.702610 7.005852 5.439255 4.124995 28 C 7.353198 7.809827 9.422005 7.673045 5.972287 29 C 6.584910 6.972371 8.273981 6.707006 5.509741 30 C 7.536860 7.930580 9.400858 7.725748 6.302172 31 C 8.917551 9.253905 10.702428 9.039693 7.719361 32 H 1.093467 2.822027 2.633791 2.149958 2.110412 33 H 2.842464 1.091674 3.462271 4.182337 2.623371 34 H 2.745630 1.089025 2.864094 4.224505 3.068261 35 H 2.166967 4.188975 3.543385 1.090504 2.754197 36 H 2.171127 4.245853 2.706118 1.092575 3.447287 37 H 2.163814 4.705966 4.019071 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778763 3.754287 39 H 3.750673 3.881715 2.129998 3.627330 4.936306 40 H 5.162438 5.067573 3.424270 5.647770 6.474497 41 H 5.623034 5.708137 3.422477 5.388891 7.022427 42 H 4.986643 2.864443 3.751601 6.271697 5.565994 43 H 4.950510 5.418667 7.180140 5.814026 3.496089 44 H 6.467809 4.457814 4.880277 7.254492 7.021407 45 H 6.338995 6.915976 8.606237 6.862076 4.846497 46 H 4.579269 5.054987 6.144034 4.723173 3.723813 47 H 8.289089 8.736045 10.413663 8.629518 6.866356 48 H 7.051657 7.371598 8.509441 7.060905 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629259 6.795531 0.000000 19 C 1.383825 2.782931 7.990975 0.000000 20 C 2.755983 1.390652 8.134291 2.424456 0.000000 21 C 3.507467 4.150111 6.834410 4.228049 4.783193 22 C 6.653978 7.279250 1.367493 8.009138 8.549085 23 C 2.365001 2.384211 8.634202 1.386009 1.384998 24 C 7.898647 7.768236 1.475717 9.252292 9.141115 25 C 4.679805 4.176645 7.309308 5.291810 4.839134 26 C 9.122455 9.132817 2.510165 10.487824 10.500093 27 C 8.070619 7.526699 2.483629 9.377341 8.904997 28 C 10.311137 10.121070 3.780564 11.669271 11.501287 29 C 9.389034 8.691943 3.763271 10.677583 10.058651 30 C 10.432074 9.925759 4.269779 11.757044 11.303182 31 C 11.779617 11.145023 5.705077 13.089599 12.512018 32 H 2.752640 3.847546 4.310247 3.981520 4.817579 33 H 4.137889 4.472824 3.614646 5.461305 5.724944 34 H 2.924122 4.162132 4.691590 4.203939 5.160125 35 H 4.569062 3.833406 4.108208 5.591175 4.990725 36 H 3.382800 3.002435 5.356043 4.169225 3.852669 37 H 4.562506 4.628532 4.322224 5.530345 5.582862 38 H 3.997700 2.875656 4.910872 5.046253 4.189728 39 H 3.350408 1.082991 6.585609 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900965 3.399592 1.083106 42 H 3.408184 4.635741 7.084834 4.055937 5.149406 43 H 7.571031 8.316345 2.212138 8.915883 9.573277 44 H 5.564338 4.715822 8.036270 6.059579 5.269499 45 H 9.261008 9.534294 2.740455 10.626890 10.874337 46 H 7.292896 6.555343 2.672251 8.557510 7.925336 47 H 11.250949 11.156345 4.655166 12.616714 12.534269 48 H 9.714009 8.762404 4.630498 10.948754 10.096861 21 22 23 24 25 21 C 0.000000 22 C 6.883710 0.000000 23 C 4.793973 8.842632 0.000000 24 C 7.837016 2.538236 9.782047 0.000000 25 C 2.090758 7.714262 5.337619 8.011908 0.000000 26 C 8.962264 3.032465 11.089406 1.400410 9.214512 27 C 7.904975 3.763400 9.719320 1.400180 7.717948 28 C 9.991677 4.412563 12.187497 2.421604 10.032254 29 C 9.051798 4.946526 10.949411 2.421763 8.671938 30 C 10.033065 5.208667 12.125573 2.794253 9.787257 31 C 11.264517 6.620031 13.397160 4.229574 10.867080 32 H 4.832394 4.221649 4.844492 5.693781 5.970309 33 H 3.239835 3.839534 6.111251 4.610196 3.884124 34 H 2.644986 4.512844 5.148839 5.949149 4.135965 35 H 6.342222 4.879197 5.738600 4.915874 6.512677 36 H 6.020563 5.792047 4.340016 6.411919 6.495204 37 H 6.910540 4.657976 5.956819 5.393505 7.551820 38 H 3.706193 5.655067 5.089520 5.584863 3.186865 39 H 4.601296 7.259742 3.369525 7.387693 4.190677 40 H 4.716439 8.514377 2.161245 9.971993 6.020274 41 H 5.589460 9.419027 2.144021 9.810809 5.315594 42 H 1.080335 6.930141 4.875662 8.206776 3.150129 43 H 7.622435 1.079864 9.812703 2.942945 8.518572 44 H 3.134926 8.552275 5.900685 8.603066 1.080376 45 H 9.178662 2.745567 11.343464 2.162023 9.655688 46 H 7.215487 4.024595 8.804432 2.146265 6.909589 47 H 10.891941 5.076191 13.183359 3.404404 10.994755 48 H 9.319056 5.884803 11.090416 3.404817 8.701068 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385956 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804431 6.147608 8.073920 7.526060 8.390383 33 H 5.750933 4.818897 6.824316 6.056821 6.956267 34 H 7.015432 6.353503 8.222001 7.663124 8.508120 35 H 6.210141 4.757878 7.160877 5.938313 7.045161 36 H 7.669186 6.419448 8.737454 7.657809 8.733846 37 H 6.493482 5.652852 7.607452 6.899492 7.785907 38 H 6.944210 5.172191 7.784694 6.247609 7.483310 39 H 8.780689 6.968270 9.661225 8.040888 9.333680 40 H 11.149559 10.204573 12.379725 11.532050 12.556141 41 H 11.192524 9.447421 12.121034 10.522517 11.817646 42 H 9.263742 8.440937 10.375509 9.645530 10.549731 43 H 2.930436 4.299424 4.259045 5.300308 5.283876 44 H 9.809291 8.158665 10.519693 8.993438 10.147846 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270307 3.313885 0.000000 34 H 9.872232 2.594753 1.778499 0.000000 35 H 8.294491 3.058488 4.278977 4.728827 0.000000 36 H 10.021349 2.493457 4.742651 4.532190 1.775994 37 H 9.104827 2.475117 4.897104 4.856680 1.774472 38 H 8.649859 4.034890 2.569631 3.478564 3.478437 39 H 10.484020 4.302118 4.508527 4.618760 3.515556 40 H 13.915385 4.512820 6.141366 4.679019 6.467910 41 H 12.962973 5.792900 6.572428 6.160332 5.545499 42 H 11.829522 4.755463 3.633470 2.541232 6.740815 43 H 6.623983 5.157242 4.670333 5.287189 5.937306 44 H 11.132380 6.907452 4.774200 5.187606 7.119964 45 H 4.583850 6.829563 6.007278 7.069169 6.643128 46 H 4.598123 5.586618 4.273298 5.818380 3.954901 47 H 2.675286 8.948471 7.739583 9.080465 8.161411 48 H 2.675750 8.057726 6.507119 8.166213 6.183120 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813985 0.000000 39 H 3.143481 4.684480 2.397733 0.000000 40 H 4.979132 6.186063 6.023273 4.948233 0.000000 41 H 4.515242 6.282308 4.737417 2.494678 4.297680 42 H 6.246836 7.042597 4.523125 5.258008 4.312500 43 H 6.830868 5.624814 6.643513 8.317708 9.353737 44 H 7.182703 8.308121 3.710946 4.566023 6.818810 45 H 7.950141 6.656942 7.497099 9.292723 11.200906 46 H 5.626267 5.096589 4.213264 5.941003 9.437008 47 H 9.706070 8.494124 8.831196 10.722246 13.289958 48 H 7.927296 7.346477 6.302426 8.005978 11.860475 41 42 43 44 45 41 H 0.000000 42 H 6.046206 0.000000 43 H 10.462237 7.600871 0.000000 44 H 5.546762 4.165933 9.359556 0.000000 45 H 11.636249 9.358132 2.296342 10.332128 0.000000 46 H 8.423911 7.820635 4.765329 7.320430 4.294493 47 H 13.174242 11.229210 4.716378 11.492334 2.455401 48 H 10.457969 10.006479 6.316248 8.899324 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833562 0.0627579 0.0596954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2674970929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2253690246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000489 -0.000003225 -0.000002023 2 9 0.000000302 -0.000002123 -0.000000314 3 9 -0.000000205 0.000001769 0.000000305 4 8 -0.000000084 0.000001562 0.000000677 5 7 0.000000063 -0.000001206 0.000002479 6 7 0.000000056 -0.000000343 -0.000001476 7 7 -0.000000024 0.000000507 0.000003904 8 7 0.000000176 -0.000000687 0.000005025 9 7 -0.000000274 0.000001907 -0.000000421 10 6 -0.000000076 0.000000187 -0.000000011 11 6 -0.000000056 -0.000000351 -0.000001554 12 6 0.000000353 -0.000001173 0.000001484 13 6 -0.000000186 0.000000703 0.000000164 14 6 -0.000000210 0.000000971 -0.000002837 15 6 0.000000190 -0.000001220 -0.000001781 16 6 0.000000071 -0.000000296 -0.000000194 17 6 -0.000000271 0.000001971 0.000000528 18 6 0.000000199 -0.000001575 -0.000001559 19 6 0.000000121 -0.000000196 0.000000053 20 6 -0.000000330 0.000002582 0.000000521 21 6 0.000000424 -0.000001320 0.000003838 22 6 0.000000362 -0.000002749 -0.000001897 23 6 -0.000000376 0.000001399 0.000000224 24 6 0.000000006 -0.000000575 -0.000001341 25 6 0.000000002 0.000000579 0.000005095 26 6 0.000000346 -0.000001706 -0.000001763 27 6 -0.000000123 0.000001000 -0.000000749 28 6 0.000000179 -0.000000757 -0.000001577 29 6 -0.000000236 0.000001394 -0.000000380 30 6 -0.000000037 0.000000615 -0.000000835 31 6 -0.000000426 0.000001105 -0.000000403 32 1 0.000000214 -0.000001141 -0.000001994 33 1 0.000000258 -0.000001379 0.000001549 34 1 0.000000328 -0.000002368 0.000000919 35 1 -0.000000347 0.000001967 -0.000002493 36 1 -0.000000259 0.000001572 -0.000002766 37 1 -0.000000158 0.000000635 -0.000004039 38 1 -0.000000322 0.000001616 0.000001671 39 1 -0.000000503 0.000003014 0.000000661 40 1 0.000000141 -0.000001084 -0.000000247 41 1 -0.000000612 0.000003779 0.000000738 42 1 0.000000418 -0.000002648 0.000003329 43 1 0.000000613 -0.000003892 -0.000002058 44 1 -0.000000133 0.000001455 0.000005955 45 1 0.000000414 -0.000002821 -0.000002298 46 1 -0.000000233 0.000001482 -0.000000366 47 1 0.000000204 -0.000001634 -0.000001832 48 1 -0.000000447 0.000002699 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005955 RMS 0.000001628 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 0.000000090 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 110 167 195 DE= 2.00D-11 DEPred=-1.91D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00280 0.00316 0.00381 0.00438 0.00505 Eigenvalues --- 0.00690 0.01107 0.01266 0.01499 0.01619 Eigenvalues --- 0.01858 0.01955 0.02024 0.02100 0.02133 Eigenvalues --- 0.02151 0.02179 0.02197 0.02205 0.02213 Eigenvalues --- 0.02219 0.02229 0.02252 0.02257 0.02275 Eigenvalues --- 0.02281 0.02286 0.02320 0.02436 0.02507 Eigenvalues --- 0.02552 0.02773 0.03724 0.04156 0.04626 Eigenvalues --- 0.04999 0.05273 0.05510 0.05619 0.05658 Eigenvalues --- 0.05742 0.05993 0.06600 0.06989 0.07169 Eigenvalues --- 0.07895 0.08714 0.09060 0.09349 0.12643 Eigenvalues --- 0.14620 0.15368 0.15421 0.15903 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16169 0.16179 0.16450 0.17235 Eigenvalues --- 0.18201 0.19849 0.22028 0.22130 0.22555 Eigenvalues --- 0.23012 0.23089 0.23297 0.24101 0.24292 Eigenvalues --- 0.24602 0.24892 0.24966 0.25201 0.25317 Eigenvalues --- 0.25945 0.25995 0.26770 0.27599 0.28431 Eigenvalues --- 0.29220 0.29731 0.30875 0.31453 0.32315 Eigenvalues --- 0.33058 0.33796 0.34353 0.34526 0.34541 Eigenvalues --- 0.34661 0.34763 0.34814 0.35307 0.35484 Eigenvalues --- 0.35500 0.35537 0.35622 0.35682 0.35739 Eigenvalues --- 0.35808 0.36073 0.36366 0.36438 0.36586 Eigenvalues --- 0.37181 0.40936 0.42148 0.42736 0.43157 Eigenvalues --- 0.43639 0.44391 0.45657 0.46099 0.46808 Eigenvalues --- 0.46977 0.47668 0.47712 0.47939 0.48552 Eigenvalues --- 0.49401 0.49464 0.49848 0.51350 0.52415 Eigenvalues --- 0.52669 0.53791 0.55381 0.56706 0.61563 Eigenvalues --- 0.65715 0.66014 1.29372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.36746887D-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= 2.80404558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00001 0.00001 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 -0.00000 0.00000 -0.00001 -0.00001 3.12244 D5 -2.84102 0.00000 0.00000 -0.00000 -0.00000 -2.84102 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75540 D7 1.35833 -0.00000 0.00000 -0.00000 -0.00000 1.35833 D8 3.03713 0.00000 0.00000 0.00001 0.00001 3.03714 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00001 -0.00001 -1.02876 D11 1.05701 -0.00000 0.00000 -0.00001 -0.00001 1.05701 D12 3.12070 -0.00000 0.00000 -0.00001 -0.00001 3.12070 D13 1.97174 -0.00000 0.00000 0.00001 0.00001 1.97175 D14 -2.22569 0.00000 0.00000 0.00001 0.00001 -2.22567 D15 -0.16200 0.00000 0.00000 0.00001 0.00001 -0.16198 D16 -0.01636 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02861 -0.00000 0.00000 -0.00001 -0.00001 -3.02863 D19 0.11916 -0.00000 0.00000 -0.00002 -0.00002 0.11914 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13877 -0.00000 0.00000 -0.00001 -0.00001 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D23 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12645 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 0.00000 0.00000 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98441 -0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 -0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 -0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22809 -0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93424 -0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20218 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06858 0.00000 0.00000 0.00002 0.00002 -3.06856 D49 0.06722 0.00000 0.00000 0.00002 0.00002 0.06725 D50 1.15201 0.00000 0.00000 0.00002 0.00002 1.15202 D51 -1.99538 0.00000 0.00000 0.00002 0.00002 -1.99535 D52 -0.96664 0.00000 0.00000 0.00002 0.00002 -0.96662 D53 2.16916 0.00000 0.00000 0.00003 0.00003 2.16919 D54 1.11850 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07165 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03088 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93034 0.00000 0.00000 0.00003 0.00003 1.93037 D64 -1.22096 0.00000 0.00000 0.00004 0.00004 -1.22091 D65 -2.17154 0.00000 0.00000 0.00003 0.00003 -2.17150 D66 0.96036 0.00000 0.00000 0.00004 0.00004 0.96040 D67 -0.10450 0.00000 0.00000 0.00003 0.00003 -0.10447 D68 3.02739 0.00000 0.00000 0.00004 0.00004 3.02743 D69 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01571 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 0.00000 0.00001 0.00001 3.13837 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12322 0.00000 0.00000 0.00001 0.00001 -3.12321 D87 3.13048 -0.00000 0.00000 -0.00001 -0.00001 3.13046 D88 0.00405 -0.00000 0.00000 -0.00001 -0.00001 0.00404 D89 -2.92715 0.00000 0.00000 0.00004 0.00004 -2.92710 D90 0.21611 0.00000 0.00000 0.00005 0.00005 0.21616 D91 0.22929 0.00000 0.00000 0.00006 0.00006 0.22935 D92 -2.91064 0.00000 0.00000 0.00006 0.00006 -2.91057 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00001 0.00001 -3.13044 D102 0.02448 0.00000 0.00000 0.00001 0.00001 0.02449 D103 0.00948 0.00000 0.00000 0.00001 0.00001 0.00949 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.682081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705545 2.595686 2 9 0 -3.549863 -0.990129 1.769170 3 9 0 -6.992507 -0.954770 -1.395891 4 8 0 -0.814894 0.233594 -1.268210 5 7 0 -2.115210 2.018405 0.699893 6 7 0 1.554678 -1.054366 0.250364 7 7 0 -1.846363 2.725112 -0.422558 8 7 0 -3.654794 3.571701 0.625247 9 7 0 8.629472 0.996630 -1.668677 10 6 0 -1.513364 -0.223582 -0.136423 11 6 0 -0.879283 -1.582881 0.286747 12 6 0 -1.363347 0.816522 1.001550 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818257 -2.562418 -0.889774 15 6 0 0.488377 -1.411245 0.896978 16 6 0 -3.943182 -0.800830 0.488947 17 6 0 -3.470803 -0.251722 -1.767521 18 6 0 2.657450 -0.985974 1.075779 19 6 0 -5.286571 -0.982315 0.210843 20 6 0 -4.810220 -0.423494 -2.099741 21 6 0 -3.199265 2.529235 1.301076 22 6 0 2.415493 -1.303198 2.383779 23 6 0 -5.696059 -0.785855 -1.098639 24 6 0 3.952189 -0.574305 0.499656 25 6 0 -2.796592 3.644122 -0.421175 26 6 0 5.150543 -0.725510 1.208339 27 6 0 3.987684 -0.017250 -0.784452 28 6 0 6.355410 -0.321152 0.656530 29 6 0 5.187286 0.388600 -1.347582 30 6 0 6.376823 0.239187 -0.626056 31 6 0 7.622629 0.657849 -1.202976 32 1 0 -1.531815 -1.999888 1.058744 33 1 0 -0.308643 1.079685 1.102033 34 1 0 -1.729311 0.428589 1.951052 35 1 0 -0.158122 -2.178145 -1.668076 36 1 0 -1.813819 -2.714004 -1.313564 37 1 0 -0.436532 -3.528289 -0.550780 38 1 0 -1.009714 1.181066 -1.368040 39 1 0 -2.757251 0.025035 -2.533758 40 1 0 -5.983814 -1.264671 0.989162 41 1 0 -5.164375 -0.280487 -3.113271 42 1 0 -3.607926 2.119689 2.213432 43 1 0 3.100204 -1.310096 3.218782 44 1 0 -2.865113 4.390455 -1.199317 45 1 0 5.151558 -1.173616 2.195734 46 1 0 3.060951 0.095225 -1.334431 47 1 0 7.278857 -0.442942 1.210990 48 1 0 5.206599 0.821625 -2.341226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072914 3.500408 6.084415 2.958007 0.000000 6 N 2.560173 5.326090 8.704852 3.095122 4.807503 7 N 5.961450 4.637736 6.400914 2.826078 1.353369 8 N 7.157600 4.704238 5.976141 4.774219 2.188291 9 N 9.348760 12.810238 15.745749 9.483599 11.049993 10 C 3.851414 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111419 6.371601 2.391991 3.829813 12 C 3.662644 2.938380 6.369666 2.406744 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855168 14 C 3.921318 4.123560 6.400160 2.821509 5.019270 15 C 1.745436 4.152763 7.837681 3.015303 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366610 17 C 6.249750 3.613817 3.610372 2.745669 3.616523 18 C 2.534640 6.245922 9.961516 4.363347 5.652068 19 C 6.540926 2.333366 2.343623 4.864353 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589542 21 C 5.940801 3.567626 5.813829 4.190039 1.340725 22 C 1.715843 6.005101 10.144840 5.112158 5.864793 23 C 7.495835 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620063 11.114146 5.148119 6.601180 25 C 7.097667 5.180859 6.301237 4.034388 2.089026 26 C 4.706723 8.722478 12.421282 6.529902 7.783236 27 C 4.968615 8.017612 11.037092 4.833394 6.602461 28 C 6.080644 9.989991 13.519644 7.444839 8.787879 29 C 6.287031 9.378315 12.253747 6.004705 7.757246 30 C 6.760105 10.285301 13.444596 7.220331 8.777152 31 C 8.191297 11.677930 14.705100 8.448434 10.014866 32 H 2.775942 2.365764 6.077554 3.304109 4.076249 33 H 3.336563 3.903166 7.419749 2.567141 2.075234 34 H 3.342418 2.315221 6.388814 3.352288 2.059572 35 H 4.387233 4.972921 6.948348 2.531349 5.200818 36 H 4.788418 3.935587 5.469963 3.112595 5.151752 37 H 3.828412 4.638669 7.093519 3.848328 5.928571 38 H 5.213357 4.583506 6.352668 0.972432 2.489901 39 H 6.456333 4.491545 4.493568 2.327630 3.852563 40 H 6.947509 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597329 4.752527 5.396529 42 H 5.819458 3.141927 5.825367 4.845638 2.128205 43 H 2.452851 6.813747 11.103346 6.151754 6.680140 44 H 8.044376 6.183160 6.756142 4.635476 3.129852 45 H 4.440706 8.713803 12.665938 7.041144 8.076662 46 H 4.896769 7.383305 10.108327 3.878879 5.884704 47 H 6.781883 10.856894 14.516529 8.491933 9.724605 48 H 7.107953 9.841414 12.363957 6.144552 8.018078 6 7 8 9 10 6 N 0.000000 7 N 5.128777 0.000000 8 N 6.977079 2.255001 0.000000 9 N 7.611965 10.690351 12.759165 0.000000 10 C 3.201982 2.981201 4.423804 10.330239 0.000000 11 C 2.490947 4.471818 5.864108 10.044600 1.558469 12 C 3.546741 2.429836 3.603241 10.344998 1.548969 13 C 4.651249 3.361887 4.202522 11.777011 1.536031 14 C 3.033967 5.406779 6.925940 10.125863 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508872 4.202351 4.384149 12.882463 2.574553 17 C 5.474628 3.648187 4.514172 12.164901 2.548105 18 C 1.379164 6.025073 7.798705 6.864970 4.409803 19 C 6.841742 5.097179 4.855253 14.181152 3.864371 20 C 6.814171 4.638006 4.972137 13.521387 3.842375 21 C 6.045343 2.199915 1.323249 12.291759 3.533649 22 C 2.313953 6.501248 7.981570 7.766926 4.790919 23 C 7.380047 5.253963 5.111441 14.447250 4.328620 24 C 2.457777 6.734971 8.664372 5.389479 5.513608 25 C 6.438967 1.321936 1.355270 11.794931 4.084959 26 C 3.735787 7.970152 9.815294 4.831764 6.816742 27 C 2.840066 6.456596 8.560099 4.832805 5.542927 28 C 4.873356 8.815511 10.740552 3.509202 7.909228 29 C 4.222726 7.469081 9.602425 3.510193 6.836693 30 C 5.068972 8.593138 10.644470 2.595228 7.918898 31 C 6.470232 9.723397 11.790386 1.159907 9.240174 32 H 3.327751 4.961736 5.978091 10.939365 2.141034 33 H 2.958290 2.719630 4.199309 9.358079 2.164170 34 H 3.984480 3.304806 3.917193 10.987698 2.197616 35 H 2.806595 5.333235 7.109625 9.343501 2.828949 36 H 4.067806 5.511709 6.830685 11.088609 2.770945 37 H 3.275217 6.411636 7.883533 10.193970 3.500334 38 H 3.767292 1.994491 4.084700 9.645637 1.934833 39 H 5.244919 3.546449 4.833604 11.460796 2.712246 40 H 7.577527 5.918599 5.380265 15.024172 4.726070 41 H 7.553714 5.223290 5.576261 13.927961 4.711129 42 H 6.370301 3.227705 2.152409 12.887433 3.924274 43 H 3.356420 7.349203 8.728595 7.731820 5.807144 44 H 7.161159 2.101088 2.150113 11.994325 4.924054 45 H 4.090994 8.427719 10.126022 5.633785 7.124795 46 H 2.470221 5.641769 7.812007 5.650901 4.739326 47 H 5.836340 9.796667 11.662126 3.491277 8.897571 48 H 4.855122 7.553067 9.741005 3.492708 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406961 5.888878 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865584 5.831362 20 C 4.742549 4.799643 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411967 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517357 7.019193 5.351661 3.585572 25 C 5.612378 3.474717 4.082219 6.531043 6.171327 26 C 6.159807 6.697118 8.324840 6.588087 4.722602 27 C 5.223604 5.702501 7.005802 5.439306 4.124995 28 C 7.353195 7.809772 9.421976 7.673059 5.972285 29 C 6.584909 6.972254 8.273925 6.707059 5.509740 30 C 7.536857 7.930489 9.400812 7.725783 6.302171 31 C 8.917547 9.253803 10.702376 9.039733 7.719359 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182334 2.623361 34 H 2.745627 1.089025 2.864093 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714981 3.778765 3.754285 39 H 3.750655 3.881730 2.129997 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623021 5.708151 3.422477 5.388867 7.022415 42 H 4.986645 2.864443 3.751611 6.271703 5.565990 43 H 4.950511 5.418663 7.180142 5.814025 3.496090 44 H 6.467816 4.457815 4.880299 7.254507 7.021401 45 H 6.338989 6.915976 8.606231 6.862058 4.846493 46 H 4.579269 5.054849 6.143972 4.723245 3.723812 47 H 8.289085 8.736006 10.413639 8.629522 6.866355 48 H 7.051656 7.371457 8.509372 7.060974 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795510 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507463 4.150150 6.834366 4.228054 4.783235 22 C 6.653985 7.279243 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898628 7.768202 1.475717 9.252274 9.141084 25 C 4.679806 4.176698 7.309256 5.291820 4.839192 26 C 9.122447 9.132789 2.510165 10.487816 10.500067 27 C 8.070575 7.526648 2.483628 9.377300 8.904950 28 C 10.311119 10.121032 3.780564 11.669253 11.501252 29 C 9.388984 8.691885 3.763270 10.677535 10.058596 30 C 10.432036 9.925707 4.269777 11.757007 11.303133 31 C 11.779573 11.144966 5.705075 13.089555 12.511963 32 H 2.752654 3.847536 4.310249 3.981530 4.817570 33 H 4.137884 4.472834 3.614601 5.461303 5.724954 34 H 2.924114 4.162139 4.691563 4.203935 5.160132 35 H 4.569072 3.833386 4.108218 5.591183 4.990706 36 H 3.382820 3.002417 5.356052 4.169240 3.852653 37 H 4.562528 4.628514 4.322243 5.530364 5.582847 38 H 3.997693 2.875661 4.910845 5.046245 4.189731 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408177 4.635771 7.084795 4.055939 5.149441 43 H 7.571040 8.316340 2.212137 8.915892 9.573273 44 H 5.564342 4.715880 8.036214 6.059593 5.269564 45 H 9.261015 9.534275 2.740454 10.626896 10.874319 46 H 7.292839 6.555284 2.672249 8.557458 7.925282 47 H 11.250937 11.156311 4.655166 12.616702 12.534237 48 H 9.713945 8.762335 4.630496 10.948692 10.096796 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836934 2.538235 9.782024 0.000000 25 C 2.090758 7.714244 5.337655 8.011810 0.000000 26 C 8.962213 3.032470 11.089390 1.400410 9.214443 27 C 7.904825 3.763394 9.719277 1.400180 7.717772 28 C 9.991594 4.412566 12.187471 2.421603 10.032147 29 C 9.051627 4.946520 10.949361 2.421763 8.671733 30 C 10.032927 5.208665 12.125532 2.794252 9.787088 31 C 11.264358 6.620028 13.397112 4.229573 10.866885 32 H 4.832399 4.221651 4.844492 5.693783 5.970316 33 H 3.239832 3.839521 6.111256 4.610123 3.884120 34 H 2.644986 4.512842 5.148842 5.949100 4.135965 35 H 6.342227 4.879196 5.738595 4.915895 6.512685 36 H 6.020578 5.792046 4.340016 6.411937 6.495226 37 H 6.910547 4.657973 5.956821 5.393544 7.551831 38 H 3.706194 5.655064 5.089517 5.584809 3.186868 39 H 4.601342 7.259728 3.369525 7.387652 4.190745 40 H 4.716432 8.514388 2.161245 9.971980 6.020273 41 H 5.589513 9.419017 2.144021 9.810775 5.315668 42 H 1.080335 6.930134 4.875684 8.206703 3.150129 43 H 7.622426 1.079864 9.812706 2.942943 8.518554 44 H 3.134926 8.552254 5.900726 8.602962 1.080376 45 H 9.178659 2.745579 11.343459 2.162023 9.655667 46 H 7.215304 4.024585 8.804381 2.146265 6.909378 47 H 10.891877 5.076197 13.183338 3.404404 10.994667 48 H 9.318844 5.884795 11.090354 3.404816 8.700813 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750891 4.818767 6.824252 6.056686 6.956162 34 H 7.015409 6.353408 8.221959 7.663022 8.508042 35 H 6.210140 4.757937 7.160888 5.938373 7.045198 36 H 7.669188 6.419492 8.737466 7.657857 8.733878 37 H 6.493495 5.652936 7.607483 6.899582 7.785971 38 H 6.944172 5.172091 7.784638 6.247497 7.483221 39 H 8.780651 6.968215 9.661179 8.040825 9.333622 40 H 11.149558 10.204536 12.379714 11.532005 12.556109 41 H 11.192492 9.447374 12.120993 10.522462 11.817594 42 H 9.263700 8.440800 10.375437 9.645374 10.549606 43 H 2.930445 4.299413 4.259050 5.300297 5.283871 44 H 9.809213 8.158480 10.519574 8.993217 10.147661 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270192 3.313880 0.000000 34 H 9.872145 2.594749 1.778499 0.000000 35 H 8.294532 3.058488 4.278974 4.728825 0.000000 36 H 10.021386 2.493458 4.742651 4.532190 1.775994 37 H 9.104899 2.475120 4.897098 4.856678 1.774472 38 H 8.649760 4.034890 2.569637 3.478565 3.478437 39 H 10.483957 4.302101 4.508541 4.618770 3.515520 40 H 13.915346 4.512836 6.141361 4.679012 6.467923 41 H 12.962915 5.792887 6.572441 6.160342 5.545472 42 H 11.829378 4.755466 3.633467 2.541231 6.740817 43 H 6.623977 5.157245 4.670323 5.287190 5.937304 44 H 11.132164 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829564 6.007275 7.069180 6.643103 46 H 4.598123 5.586616 4.273135 5.818260 3.954992 47 H 2.675286 8.948474 7.739536 9.080438 8.161410 48 H 2.675750 8.057726 6.506959 8.166087 6.183202 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143449 4.684447 2.397748 0.000000 40 H 4.979154 6.186091 6.023263 4.948233 0.000000 41 H 4.515216 6.282282 4.737423 2.494678 4.297680 42 H 6.246848 7.042603 4.523124 5.258044 4.312490 43 H 6.830867 5.624810 6.643512 8.317697 9.353751 44 H 7.182730 8.308135 3.710950 4.566099 6.818811 45 H 7.950123 6.656920 7.497085 9.292693 11.200921 46 H 5.626330 5.096700 4.213133 5.940942 9.436958 47 H 9.706073 8.494140 8.831149 10.722202 13.289954 48 H 7.927359 7.346589 6.302288 8.005906 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462230 7.600866 0.000000 44 H 5.546848 4.165933 9.359534 0.000000 45 H 11.636223 9.358138 2.296368 10.332100 0.000000 46 H 8.423859 7.820467 4.765314 7.320211 4.294493 47 H 13.174203 11.229158 4.716388 11.492233 2.455403 48 H 10.457906 10.006284 6.316235 8.899047 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697071190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275790466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000007 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3181 618. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000472 -0.000003125 -0.000002101 2 9 0.000000315 -0.000002043 -0.000000407 3 9 -0.000000315 0.000001777 0.000000306 4 8 -0.000000285 0.000001435 0.000000532 5 7 0.000000172 -0.000000759 0.000002982 6 7 0.000000019 -0.000000435 -0.000001491 7 7 -0.000000044 0.000000506 0.000003775 8 7 0.000000132 -0.000000701 0.000005087 9 7 -0.000000331 0.000001754 -0.000000324 10 6 0.000000014 0.000000174 0.000000151 11 6 0.000000079 -0.000000401 -0.000001699 12 6 0.000000217 -0.000001174 0.000001375 13 6 -0.000000070 0.000000549 0.000000127 14 6 -0.000000213 0.000001070 -0.000002784 15 6 0.000000136 -0.000001052 -0.000001631 16 6 0.000000108 -0.000000619 -0.000000089 17 6 -0.000000315 0.000002174 0.000000508 18 6 0.000000198 -0.000001297 -0.000001583 19 6 0.000000014 -0.000000176 -0.000000056 20 6 -0.000000424 0.000002557 0.000000512 21 6 0.000000352 -0.000001566 0.000003717 22 6 0.000000448 -0.000002953 -0.000001880 23 6 -0.000000180 0.000001391 0.000000261 24 6 0.000000130 -0.000000717 -0.000001327 25 6 0.000000029 0.000000522 0.000004990 26 6 0.000000199 -0.000001565 -0.000001756 27 6 -0.000000164 0.000000816 -0.000000644 28 6 0.000000090 -0.000000988 -0.000001421 29 6 -0.000000257 0.000001502 -0.000000461 30 6 -0.000000173 0.000000585 -0.000000832 31 6 -0.000000070 0.000001358 -0.000000652 32 1 0.000000143 -0.000001273 -0.000001974 33 1 0.000000232 -0.000001349 0.000001455 34 1 0.000000400 -0.000002316 0.000000948 35 1 -0.000000365 0.000001969 -0.000002457 36 1 -0.000000305 0.000001575 -0.000002795 37 1 -0.000000165 0.000000638 -0.000004027 38 1 -0.000000239 0.000001626 0.000001723 39 1 -0.000000468 0.000003094 0.000000674 40 1 0.000000180 -0.000001121 -0.000000261 41 1 -0.000000596 0.000003806 0.000000768 42 1 0.000000469 -0.000002608 0.000003315 43 1 0.000000601 -0.000003954 -0.000002061 44 1 -0.000000149 0.000001479 0.000005889 45 1 0.000000399 -0.000002716 -0.000002279 46 1 -0.000000254 0.000001496 -0.000000378 47 1 0.000000247 -0.000001584 -0.000001805 48 1 -0.000000414 0.000002637 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000001624 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 0.000000034 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 110 196 DE= -8.05D-11 DEPred=-5.68D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00317 0.00367 0.00422 0.00495 Eigenvalues --- 0.00692 0.01104 0.01271 0.01499 0.01625 Eigenvalues --- 0.01858 0.01951 0.02015 0.02100 0.02128 Eigenvalues --- 0.02151 0.02177 0.02196 0.02205 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02276 Eigenvalues --- 0.02280 0.02286 0.02319 0.02436 0.02506 Eigenvalues --- 0.02552 0.02775 0.03726 0.04149 0.04548 Eigenvalues --- 0.05001 0.05281 0.05498 0.05619 0.05658 Eigenvalues --- 0.05737 0.05993 0.06594 0.06995 0.07153 Eigenvalues --- 0.07880 0.08672 0.09071 0.09349 0.12654 Eigenvalues --- 0.14620 0.15364 0.15406 0.15904 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16164 0.16179 0.16448 0.17235 Eigenvalues --- 0.18201 0.19858 0.22027 0.22130 0.22498 Eigenvalues --- 0.22989 0.23084 0.23291 0.24096 0.24272 Eigenvalues --- 0.24600 0.24891 0.24966 0.25208 0.25310 Eigenvalues --- 0.25937 0.25965 0.26771 0.27597 0.28382 Eigenvalues --- 0.29215 0.29714 0.30772 0.31423 0.32304 Eigenvalues --- 0.33101 0.33781 0.34258 0.34526 0.34541 Eigenvalues --- 0.34663 0.34757 0.34815 0.35296 0.35470 Eigenvalues --- 0.35500 0.35535 0.35603 0.35678 0.35731 Eigenvalues --- 0.35793 0.36046 0.36148 0.36367 0.36566 Eigenvalues --- 0.36675 0.40933 0.42173 0.42740 0.43156 Eigenvalues --- 0.43642 0.44352 0.45081 0.46092 0.46770 Eigenvalues --- 0.46955 0.47665 0.47694 0.47915 0.48552 Eigenvalues --- 0.48797 0.49443 0.49808 0.50929 0.52404 Eigenvalues --- 0.52658 0.53690 0.55304 0.56538 0.61423 Eigenvalues --- 0.65742 0.66000 1.29256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.31247348D-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= 2.83570129D-03 Quartic linear search produced a step of -0.12677. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.864817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705525 2.595689 2 9 0 -3.549865 -0.990142 1.769164 3 9 0 -6.992503 -0.954779 -1.395903 4 8 0 -0.814894 0.233606 -1.268203 5 7 0 -2.115223 2.018406 0.699902 6 7 0 1.554681 -1.054362 0.250363 7 7 0 -1.846376 2.725117 -0.422546 8 7 0 -3.654813 3.571695 0.625256 9 7 0 8.629484 0.996596 -1.668688 10 6 0 -1.513365 -0.223577 -0.136420 11 6 0 -0.879280 -1.582875 0.286748 12 6 0 -1.363355 0.816524 1.001557 13 6 0 -2.998599 -0.432830 -0.467603 14 6 0 -0.818253 -2.562410 -0.889774 15 6 0 0.488380 -1.411236 0.896979 16 6 0 -3.943182 -0.800838 0.488942 17 6 0 -3.470800 -0.251714 -1.767522 18 6 0 2.657452 -0.985965 1.075779 19 6 0 -5.286569 -0.982328 0.210834 20 6 0 -4.810216 -0.423489 -2.099745 21 6 0 -3.199281 2.529229 1.301084 22 6 0 2.415494 -1.303180 2.383781 23 6 0 -5.696055 -0.785860 -1.098648 24 6 0 3.952193 -0.574303 0.499654 25 6 0 -2.796608 3.644123 -0.421163 26 6 0 5.150545 -0.725502 1.208342 27 6 0 3.987692 -0.017262 -0.784460 28 6 0 6.355414 -0.321152 0.656531 29 6 0 5.187295 0.388578 -1.347592 30 6 0 6.376831 0.239172 -0.626063 31 6 0 7.622639 0.657824 -1.202985 32 1 0 -1.531811 -1.999884 1.058744 33 1 0 -0.308652 1.079692 1.102043 34 1 0 -1.729320 0.428587 1.951058 35 1 0 -0.158121 -2.178133 -1.668077 36 1 0 -1.813815 -2.713999 -1.313562 37 1 0 -0.436523 -3.528279 -0.550783 38 1 0 -1.009717 1.181077 -1.368030 39 1 0 -2.757249 0.025052 -2.533755 40 1 0 -5.983813 -1.264692 0.989150 41 1 0 -5.164369 -0.280476 -3.113275 42 1 0 -3.607943 2.119678 2.213437 43 1 0 3.100204 -1.310074 3.218785 44 1 0 -2.865130 4.390458 -1.199303 45 1 0 5.151558 -1.173596 2.195742 46 1 0 3.060960 0.095207 -1.334443 47 1 0 7.278859 -0.442937 1.210994 48 1 0 5.206611 0.821591 -2.341242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601451 4.266524 6.292171 0.000000 5 N 5.072905 3.500412 6.084413 2.958007 0.000000 6 N 2.560173 5.326093 8.704853 3.095124 4.807513 7 N 5.961440 4.637739 6.400912 2.826078 1.353369 8 N 7.157591 4.704243 5.976137 4.774219 2.188291 9 N 9.348760 12.810250 15.745753 9.483608 11.050025 10 C 3.851409 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371602 2.391991 3.829813 12 C 3.662636 2.938382 6.369665 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921322 4.123552 6.400156 2.821511 5.019270 15 C 1.745436 4.152763 7.837682 3.015301 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366612 17 C 6.249749 3.613817 3.610372 2.745668 3.616520 18 C 2.534640 6.245925 9.961517 4.363347 5.652075 19 C 6.540926 2.333366 2.343623 4.864353 4.393294 20 C 7.397921 4.108289 2.353728 4.133502 4.589539 21 C 5.940793 3.567630 5.813827 4.190039 1.340725 22 C 1.715843 6.005102 10.144841 5.112153 5.864791 23 C 7.495835 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620069 11.114147 5.148122 6.601195 25 C 7.097658 5.180863 6.301234 4.034389 2.089026 26 C 4.706722 8.722482 12.421283 6.529903 7.783247 27 C 4.968615 8.017621 11.037095 4.833401 6.602487 28 C 6.080643 9.989997 13.519646 7.444842 8.787895 29 C 6.287032 9.378326 12.253751 6.004714 7.757276 30 C 6.760105 10.285310 13.444599 7.220338 8.777176 31 C 8.191297 11.677941 14.705103 8.448442 10.014894 32 H 2.775942 2.365759 6.077556 3.304109 4.076248 33 H 3.336552 3.903168 7.419748 2.567141 2.075234 34 H 3.342411 2.315224 6.388813 3.352288 2.059572 35 H 4.387238 4.972914 6.948341 2.531350 5.200818 36 H 4.788420 3.935576 5.469958 3.112600 5.151752 37 H 3.828419 4.638662 7.093518 3.848329 5.928572 38 H 5.213349 4.583507 6.352668 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327630 3.852558 40 H 6.947509 2.570584 2.608060 5.835946 5.082163 41 H 8.350635 5.191191 2.597330 4.752526 5.396524 42 H 5.819451 3.141932 5.825364 4.845638 2.128205 43 H 2.452851 6.813749 11.103347 6.151748 6.680137 44 H 8.044367 6.183164 6.756139 4.635476 3.129852 45 H 4.440704 8.713804 12.665939 7.041142 8.076665 46 H 4.896770 7.383316 10.108331 3.878889 5.884736 47 H 6.781882 10.856899 14.516531 8.491936 9.724618 48 H 7.107954 9.841427 12.363961 6.144563 8.018115 6 7 8 9 10 6 N 0.000000 7 N 5.128787 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690383 12.759204 0.000000 10 C 3.201985 2.981201 4.423804 10.330249 0.000000 11 C 2.490947 4.471819 5.864107 10.044601 1.558469 12 C 3.546751 2.429836 3.603241 10.345022 1.548969 13 C 4.651251 3.361886 4.202521 11.777020 1.536031 14 C 3.033965 5.406781 6.925939 10.125857 2.553598 15 C 1.297101 4.929670 6.486099 8.868928 2.546650 16 C 5.508874 4.202352 4.384151 12.882472 2.574552 17 C 5.474630 3.648183 4.514167 12.164906 2.548105 18 C 1.379164 6.025078 7.798713 6.864970 4.409804 19 C 6.841744 5.097180 4.855254 14.181159 3.864371 20 C 6.814171 4.638002 4.972130 13.521391 3.842375 21 C 6.045353 2.199915 1.323249 12.291794 3.533649 22 C 2.313953 6.501245 7.981569 7.766926 4.790917 23 C 7.380048 5.253961 5.111438 14.447255 4.328620 24 C 2.457777 6.734985 8.664388 5.389479 5.513612 25 C 6.438977 1.321936 1.355270 11.794969 4.084959 26 C 3.735788 7.970161 9.815306 4.831764 6.816745 27 C 2.840066 6.456622 8.560128 4.832805 5.542936 28 C 4.873356 8.815527 10.740571 3.509202 7.909233 29 C 4.222726 7.469113 9.602460 3.510193 6.836703 30 C 5.068972 8.593164 10.644500 2.595228 7.918906 31 C 6.470233 9.723426 11.790421 1.159907 9.240183 32 H 3.327751 4.961734 5.978089 10.939365 2.141034 33 H 2.958303 2.719630 4.199309 9.358106 2.164170 34 H 3.984490 3.304806 3.917193 10.987721 2.197616 35 H 2.806594 5.333236 7.109624 9.343496 2.828948 36 H 4.067804 5.511711 6.830684 11.088604 2.770946 37 H 3.275210 6.411637 7.883533 10.193954 3.500335 38 H 3.767296 1.994492 4.084701 9.645653 1.934833 39 H 5.244921 3.546441 4.833596 11.460800 2.712247 40 H 7.577529 5.918601 5.380268 15.024180 4.726070 41 H 7.553715 5.223284 5.576252 13.927963 4.711129 42 H 6.370312 3.227705 2.152409 12.887468 3.924274 43 H 3.356420 7.349198 8.728592 7.731821 5.807141 44 H 7.161168 2.101089 2.150113 11.994365 4.924054 45 H 4.090995 8.427721 10.126025 5.633784 7.124796 46 H 2.470221 5.641801 7.812042 5.650902 4.739338 47 H 5.836340 9.796680 11.662142 3.491277 8.897575 48 H 4.855122 7.553107 9.741048 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087741 1.393788 3.843068 4.491973 17 C 3.564827 3.640090 1.394835 3.625709 4.911126 18 C 3.672512 4.406968 5.888880 4.292914 2.217589 19 C 4.448664 4.387792 2.448884 4.865577 5.831362 20 C 4.742550 4.799642 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455767 6.032739 5.411969 22 C 3.915522 4.547900 6.180640 4.770634 2.436396 23 C 5.075025 5.074524 2.792690 5.195451 6.528465 24 C 4.940211 5.517369 7.019196 5.351658 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159807 6.697127 8.324843 6.588086 4.722602 27 C 5.223605 5.702522 7.005808 5.439299 4.124995 28 C 7.353195 7.809785 9.421980 7.673056 5.972285 29 C 6.584909 6.972278 8.273932 6.707051 5.509740 30 C 7.536858 7.930508 9.400818 7.725777 6.302171 31 C 8.917548 9.253825 10.702383 9.039727 7.719360 32 H 1.093467 2.822022 2.633793 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182336 2.623363 34 H 2.745628 1.089025 2.864093 4.224504 3.068260 35 H 2.166967 4.188975 3.543379 1.090504 2.754198 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714981 3.778767 3.754284 39 H 3.750658 3.881727 2.129997 3.627304 4.936290 40 H 5.162447 5.067568 3.424270 5.647781 6.474507 41 H 5.623023 5.708149 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751610 6.271701 5.565992 43 H 4.950511 5.418660 7.180140 5.814027 3.496090 44 H 6.467816 4.457815 4.880298 7.254508 7.021401 45 H 6.338989 6.915978 8.606231 6.862060 4.846493 46 H 4.579270 5.054875 6.143980 4.723235 3.723813 47 H 8.289085 8.736016 10.413642 8.629521 6.866355 48 H 7.051657 7.371485 8.509381 7.060964 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795511 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507465 4.150145 6.834375 4.228055 4.783230 22 C 6.653986 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768204 1.475717 9.252277 9.141085 25 C 4.679808 4.176693 7.309262 5.291821 4.839186 26 C 9.122450 9.132789 2.510165 10.487819 10.500068 27 C 8.070582 7.526651 2.483628 9.377306 8.904952 28 C 10.311123 10.121034 3.780564 11.669257 11.501253 29 C 9.388992 8.691889 3.763270 10.677542 10.058599 30 C 10.432043 9.925711 4.269778 11.757013 11.303136 31 C 11.779581 11.144970 5.705075 13.089562 12.511966 32 H 2.752653 3.847539 4.310249 3.981530 4.817574 33 H 4.137885 4.472832 3.614610 5.461304 5.724953 34 H 2.924116 4.162138 4.691571 4.203936 5.160131 35 H 4.569065 3.833383 4.108219 5.591174 4.990702 36 H 3.382811 3.002421 5.356051 4.169231 3.852654 37 H 4.562523 4.628517 4.322239 5.530359 5.582849 38 H 3.997693 2.875660 4.910845 5.046246 4.189730 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646193 1.082430 3.409725 41 H 3.839015 2.163343 8.900943 3.399592 1.083106 42 H 3.408179 4.635767 7.084805 4.055940 5.149436 43 H 7.571041 8.316338 2.212137 8.915893 9.573273 44 H 5.564343 4.715874 8.036220 6.059594 5.269558 45 H 9.261016 9.534275 2.740454 10.626897 10.874319 46 H 7.292848 6.555288 2.672250 8.557464 7.925285 47 H 11.250941 11.156313 4.655165 12.616705 12.534238 48 H 9.713955 8.762340 4.630497 10.948700 10.096800 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836950 2.538235 9.782026 0.000000 25 C 2.090758 7.714242 5.337652 8.011825 0.000000 26 C 8.962225 3.032470 11.089391 1.400410 9.214453 27 C 7.904852 3.763394 9.719281 1.400180 7.717800 28 C 9.991612 4.412566 12.187474 2.421603 10.032164 29 C 9.051659 4.946521 10.949365 2.421763 8.671767 30 C 10.032954 5.208665 12.125535 2.794252 9.787116 31 C 11.264389 6.620029 13.397116 4.229573 10.866919 32 H 4.832396 4.221651 4.844495 5.693783 5.970314 33 H 3.239832 3.839519 6.111255 4.610138 3.884120 34 H 2.644986 4.512843 5.148842 5.949114 4.135965 35 H 6.342226 4.879200 5.738588 4.915894 6.512685 36 H 6.020576 5.792048 4.340011 6.411935 6.495227 37 H 6.910546 4.657975 5.956819 5.393536 7.551831 38 H 3.706195 5.655059 5.089517 5.584815 3.186869 39 H 4.601336 7.259727 3.369525 7.387653 4.190736 40 H 4.716434 8.514390 2.161245 9.971984 6.020276 41 H 5.589506 9.419017 2.144021 9.810775 5.315659 42 H 1.080335 6.930135 4.875682 8.206719 3.150129 43 H 7.622424 1.079864 9.812707 2.942943 8.518549 44 H 3.134926 8.552251 5.900724 8.602977 1.080376 45 H 9.178663 2.745578 11.343459 2.162023 9.655669 46 H 7.215337 4.024586 8.804385 2.146265 6.909412 47 H 10.891892 5.076196 13.183340 3.404404 10.994682 48 H 9.318884 5.884796 11.090360 3.404816 8.700856 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526061 8.390385 33 H 5.750901 4.818794 6.824267 6.056714 6.956185 34 H 7.015419 6.353429 8.221972 7.663045 8.508061 35 H 6.210142 4.757931 7.160888 5.938366 7.045194 36 H 7.669187 6.419487 8.737464 7.657851 8.733874 37 H 6.493490 5.652921 7.607475 6.899566 7.785958 38 H 6.944175 5.172104 7.784644 6.247513 7.483233 39 H 8.780651 6.968217 9.661180 8.040828 9.333625 40 H 11.149561 10.204542 12.379718 11.532012 12.556115 41 H 11.192492 9.447374 12.120994 10.522463 11.817595 42 H 9.263713 8.440827 10.375456 9.645405 10.549633 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809223 8.158509 10.519592 8.993252 10.147690 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270218 3.313877 0.000000 34 H 9.872166 2.594746 1.778499 0.000000 35 H 8.294528 3.058488 4.278978 4.728825 0.000000 36 H 10.021381 2.493457 4.742654 4.532189 1.775994 37 H 9.104885 2.475121 4.897100 4.856678 1.774472 38 H 8.649774 4.034890 2.569637 3.478565 3.478439 39 H 10.483960 4.302106 4.508539 4.618769 3.515521 40 H 13.915353 4.512834 6.141362 4.679014 6.467914 41 H 12.962916 5.792891 6.572439 6.160341 5.545469 42 H 11.829409 4.755464 3.633467 2.541231 6.740816 43 H 6.623978 5.157245 4.670319 5.287190 5.937308 44 H 11.132200 6.907459 4.774196 5.187606 7.119974 45 H 4.583851 6.829564 6.007278 7.069183 6.643108 46 H 4.598123 5.586617 4.273168 5.818285 3.954980 47 H 2.675286 8.948473 7.739548 9.080449 8.161411 48 H 2.675750 8.057727 6.506993 8.166115 6.183191 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143460 4.684454 2.397745 0.000000 40 H 4.979142 6.186085 6.023265 4.948233 0.000000 41 H 4.515221 6.282286 4.737421 2.494678 4.297680 42 H 6.246844 7.042601 4.523125 5.258039 4.312493 43 H 6.830869 5.624813 6.643505 8.317694 9.353753 44 H 7.182732 8.308135 3.710951 4.566090 6.818814 45 H 7.950125 6.656920 7.497084 9.292692 11.200922 46 H 5.626323 5.096682 4.213152 5.940945 9.436966 47 H 9.706072 8.494135 8.831154 10.722203 13.289958 48 H 7.927352 7.346569 6.302309 8.005910 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046243 0.000000 43 H 10.462229 7.600866 0.000000 44 H 5.546838 4.165933 9.359529 0.000000 45 H 11.636223 9.358142 2.296365 10.332102 0.000000 46 H 8.423860 7.820498 4.765316 7.320245 4.294493 47 H 13.174204 11.229174 4.716387 11.492248 2.455403 48 H 10.457907 10.006322 6.316236 8.899093 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627586 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693129593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271848889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2763 1526. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3352 2937. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000447 -0.000003165 -0.000002071 2 9 0.000000322 -0.000002055 -0.000000414 3 9 -0.000000265 0.000001768 0.000000315 4 8 -0.000000219 0.000001463 0.000000535 5 7 0.000000232 -0.000000878 0.000003055 6 7 0.000000064 -0.000000291 -0.000001437 7 7 -0.000000037 0.000000496 0.000003583 8 7 0.000000288 -0.000000715 0.000005090 9 7 -0.000000232 0.000001901 -0.000000396 10 6 0.000000025 0.000000145 0.000000129 11 6 0.000000029 -0.000000387 -0.000001576 12 6 0.000000210 -0.000001243 0.000001319 13 6 -0.000000084 0.000000576 0.000000154 14 6 -0.000000214 0.000001070 -0.000002802 15 6 0.000000157 -0.000001039 -0.000001664 16 6 0.000000025 -0.000000585 -0.000000017 17 6 -0.000000371 0.000002180 0.000000435 18 6 0.000000112 -0.000001367 -0.000001633 19 6 0.000000047 -0.000000132 -0.000000048 20 6 -0.000000419 0.000002546 0.000000537 21 6 0.000000232 -0.000001444 0.000003699 22 6 0.000000475 -0.000003020 -0.000001918 23 6 -0.000000214 0.000001429 0.000000246 24 6 0.000000094 -0.000000721 -0.000001354 25 6 -0.000000119 0.000000578 0.000005065 26 6 0.000000264 -0.000001545 -0.000001720 27 6 -0.000000102 0.000000797 -0.000000746 28 6 0.000000162 -0.000000915 -0.000001625 29 6 -0.000000141 0.000001516 -0.000000331 30 6 -0.000000032 0.000000661 -0.000000883 31 6 -0.000000501 0.000001099 -0.000000410 32 1 0.000000178 -0.000001298 -0.000002002 33 1 0.000000252 -0.000001334 0.000001457 34 1 0.000000385 -0.000002336 0.000000958 35 1 -0.000000337 0.000001974 -0.000002479 36 1 -0.000000292 0.000001584 -0.000002791 37 1 -0.000000174 0.000000644 -0.000004028 38 1 -0.000000248 0.000001632 0.000001734 39 1 -0.000000467 0.000002998 0.000000655 40 1 0.000000167 -0.000001072 -0.000000252 41 1 -0.000000588 0.000003766 0.000000759 42 1 0.000000505 -0.000002591 0.000003333 43 1 0.000000609 -0.000003949 -0.000002047 44 1 -0.000000127 0.000001437 0.000005925 45 1 0.000000406 -0.000002801 -0.000002290 46 1 -0.000000261 0.000001546 -0.000000347 47 1 0.000000210 -0.000001642 -0.000001829 48 1 -0.000000452 0.000002719 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000071 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 110 197 DE= -3.41D-11 DEPred=-7.86D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00285 0.00322 0.00388 0.00481 0.00587 Eigenvalues --- 0.00747 0.01104 0.01274 0.01504 0.01645 Eigenvalues --- 0.01858 0.01948 0.02010 0.02100 0.02127 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02252 0.02257 0.02279 Eigenvalues --- 0.02285 0.02295 0.02319 0.02425 0.02505 Eigenvalues --- 0.02553 0.02778 0.03739 0.04179 0.04503 Eigenvalues --- 0.05002 0.05271 0.05489 0.05620 0.05652 Eigenvalues --- 0.05726 0.05996 0.06586 0.07021 0.07161 Eigenvalues --- 0.07871 0.08637 0.09060 0.09349 0.12649 Eigenvalues --- 0.14616 0.15318 0.15374 0.15902 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16159 0.16179 0.16449 0.17234 Eigenvalues --- 0.18210 0.19804 0.22020 0.22130 0.22426 Eigenvalues --- 0.22978 0.23082 0.23289 0.24092 0.24246 Eigenvalues --- 0.24600 0.24894 0.24964 0.25202 0.25303 Eigenvalues --- 0.25916 0.25954 0.26769 0.27595 0.28362 Eigenvalues --- 0.29216 0.29710 0.30728 0.31355 0.32295 Eigenvalues --- 0.33009 0.33768 0.34148 0.34526 0.34540 Eigenvalues --- 0.34662 0.34718 0.34815 0.35267 0.35364 Eigenvalues --- 0.35500 0.35504 0.35548 0.35661 0.35709 Eigenvalues --- 0.35754 0.35890 0.36084 0.36367 0.36502 Eigenvalues --- 0.36663 0.40940 0.42131 0.42735 0.43156 Eigenvalues --- 0.43621 0.44319 0.44696 0.46093 0.46755 Eigenvalues --- 0.46904 0.47665 0.47676 0.47887 0.48552 Eigenvalues --- 0.48587 0.49440 0.49799 0.50835 0.52368 Eigenvalues --- 0.52658 0.53679 0.55277 0.56465 0.61349 Eigenvalues --- 0.65629 0.65998 1.29192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.42097992D-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= 2.84947896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 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D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.009409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705609 2.595679 2 9 0 -3.549860 -0.990091 1.769183 3 9 0 -6.992518 -0.954738 -1.395863 4 8 0 -0.814892 0.233556 -1.268228 5 7 0 -2.115174 2.018402 0.699867 6 7 0 1.554668 -1.054380 0.250366 7 7 0 -1.846323 2.725097 -0.422590 8 7 0 -3.654737 3.571718 0.625217 9 7 0 8.629434 0.996736 -1.668648 10 6 0 -1.513359 -0.223601 -0.136431 11 6 0 -0.879292 -1.582903 0.286750 12 6 0 -1.363324 0.816512 1.001531 13 6 0 -2.998599 -0.432837 -0.467600 14 6 0 -0.818277 -2.562450 -0.889764 15 6 0 0.488370 -1.411275 0.896978 16 6 0 -3.943182 -0.800807 0.488959 17 6 0 -3.470806 -0.251743 -1.767520 18 6 0 2.657442 -0.986001 1.075778 19 6 0 -5.286575 -0.982279 0.210864 20 6 0 -4.810226 -0.423503 -2.099731 21 6 0 -3.199219 2.529251 1.301052 22 6 0 2.415493 -1.303254 2.383772 23 6 0 -5.696066 -0.785835 -1.098619 24 6 0 3.952176 -0.574309 0.499659 25 6 0 -2.796538 3.644120 -0.421210 26 6 0 5.150536 -0.725533 1.208330 27 6 0 3.987660 -0.017211 -0.784431 28 6 0 6.355396 -0.321147 0.656527 29 6 0 5.187255 0.388665 -1.347554 30 6 0 6.376797 0.239237 -0.626041 31 6 0 7.622596 0.657929 -1.202953 32 1 0 -1.531827 -1.999897 1.058750 33 1 0 -0.308616 1.079664 1.102006 34 1 0 -1.729288 0.428592 1.951039 35 1 0 -0.158137 -2.178189 -1.668069 36 1 0 -1.813840 -2.714029 -1.313553 37 1 0 -0.436561 -3.528322 -0.550763 38 1 0 -1.009701 1.181029 -1.368064 39 1 0 -2.757253 0.024993 -2.533764 40 1 0 -5.983819 -1.264612 0.989191 41 1 0 -5.164384 -0.280508 -3.113262 42 1 0 -3.607881 2.119717 2.213412 43 1 0 3.100208 -1.310166 3.218772 44 1 0 -2.865053 4.390448 -1.199356 45 1 0 5.151560 -1.173672 2.195709 46 1 0 3.060922 0.095277 -1.334400 47 1 0 7.278847 -0.442950 1.210977 48 1 0 5.206559 0.821725 -2.341183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601477 4.266525 6.292169 0.000000 5 N 5.072945 3.500399 6.084417 2.958007 0.000000 6 N 2.560173 5.326082 8.704848 3.095112 4.807471 7 N 5.961481 4.637729 6.400919 2.826080 1.353370 8 N 7.157631 4.704228 5.976147 4.774220 2.188291 9 N 9.348759 12.810205 15.745730 9.483568 11.049899 10 C 3.851430 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371602 2.391992 3.829813 12 C 3.662673 2.938375 6.369666 2.406745 1.449421 13 C 5.013807 2.370152 4.133453 2.419435 2.855170 14 C 3.921303 4.123574 6.400166 2.821506 5.019270 15 C 1.745436 4.152764 7.837680 3.015307 4.310450 16 C 5.233194 1.352592 3.588132 3.734142 3.366607 17 C 6.249757 3.613817 3.610372 2.745667 3.616531 18 C 2.534640 6.245913 9.961512 4.363346 5.652045 19 C 6.540931 2.333366 2.343623 4.864351 4.393290 20 C 7.397926 4.108290 2.353728 4.133500 4.589549 21 C 5.940832 3.567614 5.813832 4.190039 1.340725 22 C 1.715844 6.005100 10.144839 5.112169 5.864800 23 C 7.495839 3.587786 1.340772 4.989367 4.890919 24 C 3.982047 7.620047 11.114138 5.148107 6.601134 25 C 7.097699 5.180852 6.301244 4.034390 2.089026 26 C 4.706724 8.722467 12.421276 6.529894 7.783203 27 C 4.968613 8.017583 11.037078 4.833368 6.602381 28 C 6.080644 9.989974 13.519635 7.444824 8.787828 29 C 6.287029 9.378283 12.253731 6.004674 7.757154 30 C 6.760104 10.285275 13.444582 7.220307 8.777075 31 C 8.191296 11.677900 14.705083 8.448405 10.014778 32 H 2.775940 2.365773 6.077550 3.304109 4.076251 33 H 3.336599 3.903162 7.419750 2.567143 2.075235 34 H 3.342445 2.315214 6.388814 3.352288 2.059572 35 H 4.387220 4.972933 6.948358 2.531347 5.200817 36 H 4.788406 3.935605 5.469971 3.112589 5.151754 37 H 3.828387 4.638684 7.093525 3.848327 5.928572 38 H 5.213381 4.583503 6.352666 0.972432 2.489901 39 H 6.456339 4.491545 4.493568 2.327627 3.852573 40 H 6.947514 2.570584 2.608060 5.835945 5.082155 41 H 8.350638 5.191191 2.597329 4.752525 5.396538 42 H 5.819487 3.141913 5.825367 4.845638 2.128205 43 H 2.452852 6.813748 11.103346 6.151768 6.680153 44 H 8.044408 6.183154 6.756152 4.635478 3.129852 45 H 4.440708 8.713801 12.665936 7.041143 8.076652 46 H 4.896766 7.383271 10.108311 3.878844 5.884609 47 H 6.781884 10.856881 14.516521 8.491921 9.724563 48 H 7.107950 9.841375 12.363936 6.144513 8.017967 6 7 8 9 10 6 N 0.000000 7 N 5.128748 0.000000 8 N 6.977048 2.255001 0.000000 9 N 7.611965 10.690246 12.759044 0.000000 10 C 3.201967 2.981203 4.423805 10.330206 0.000000 11 C 2.490947 4.471819 5.864109 10.044599 1.558469 12 C 3.546711 2.429837 3.603241 10.344928 1.548969 13 C 4.651240 3.361891 4.202526 11.776984 1.536031 14 C 3.033980 5.406781 6.925943 10.125892 2.553598 15 C 1.297101 4.929667 6.486094 8.868927 2.546650 16 C 5.508864 4.202350 4.384147 12.882434 2.574553 17 C 5.474621 3.648199 4.514185 12.164878 2.548105 18 C 1.379164 6.025052 7.798681 6.864969 4.409795 19 C 6.841736 5.097179 4.855252 14.181126 3.864371 20 C 6.814165 4.638017 4.972150 13.521367 3.842374 21 C 6.045312 2.199915 1.323248 12.291653 3.533649 22 C 2.313953 6.501258 7.981577 7.766925 4.790924 23 C 7.380042 5.253968 5.111448 14.447229 4.328620 24 C 2.457776 6.734925 8.664320 5.389478 5.513591 25 C 6.438937 1.321936 1.355270 11.794812 4.084962 26 C 3.735786 7.970117 9.815254 4.831764 6.816730 27 C 2.840066 6.456511 8.560009 4.832804 5.542897 28 C 4.873355 8.815457 10.740491 3.509202 7.909210 29 C 4.222726 7.468981 9.602316 3.510192 6.836659 30 C 5.068971 8.593055 10.644377 2.595227 7.918870 31 C 6.470231 9.723301 11.790277 1.159907 9.240143 32 H 3.327753 4.961738 5.978092 10.939366 2.141034 33 H 2.958253 2.719630 4.199309 9.357998 2.164170 34 H 3.984452 3.304806 3.917193 10.987631 2.197615 35 H 2.806607 5.333235 7.109627 9.343530 2.828949 36 H 4.067815 5.511711 6.830691 11.088635 2.770945 37 H 3.275238 6.411638 7.883536 10.194022 3.500335 38 H 3.767275 1.994493 4.084700 9.645581 1.934833 39 H 5.244911 3.546465 4.833621 11.460774 2.712245 40 H 7.577522 5.918596 5.380259 15.024145 4.726070 41 H 7.553709 5.223304 5.576280 13.927945 4.711129 42 H 6.370271 3.227705 2.152409 12.887333 3.924274 43 H 3.356420 7.349219 8.728608 7.731818 5.807152 44 H 7.161130 2.101088 2.150113 11.994196 4.924057 45 H 4.090993 8.427707 10.126008 5.633785 7.124792 46 H 2.470222 5.641666 7.811902 5.650900 4.739289 47 H 5.836339 9.796621 11.662073 3.491277 8.897557 48 H 4.855122 7.552944 9.740871 3.492707 7.149191 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507427 2.898747 3.870190 2.494990 0.000000 16 C 3.168594 3.087738 1.393788 3.843084 4.491972 17 C 3.564822 3.640095 1.394835 3.625705 4.911124 18 C 3.672512 4.406941 5.888872 4.292921 2.217589 19 C 4.448668 4.387790 2.448884 4.865594 5.831362 20 C 4.742546 4.799646 2.438428 4.687727 6.166935 21 C 4.829149 2.528577 3.455770 6.032742 5.411962 22 C 3.915522 4.547906 6.180643 4.770626 2.436396 23 C 5.075025 5.074525 2.792690 5.195460 6.528464 24 C 4.940210 5.517318 7.019180 5.351675 3.585572 25 C 5.612379 3.474718 4.082224 6.531046 6.171325 26 C 6.159806 6.697091 8.324831 6.588094 4.722602 27 C 5.223603 5.702436 7.005779 5.439334 4.124994 28 C 7.353194 7.809733 9.421962 7.673072 5.972285 29 C 6.584908 6.972183 8.273898 6.707090 5.509739 30 C 7.536856 7.930429 9.400790 7.725806 6.302170 31 C 8.917546 9.253737 10.702351 9.039760 7.719358 32 H 1.093468 2.822025 2.633788 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182331 2.623356 34 H 2.745626 1.089025 2.864093 4.224504 3.068250 35 H 2.166967 4.188971 3.543389 1.090504 2.754196 36 H 2.171127 4.245857 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778763 3.754288 39 H 3.750648 3.881734 2.129997 3.627289 4.936287 40 H 5.162454 5.067564 3.424270 5.647803 6.474507 41 H 5.623017 5.708155 3.422477 5.388863 7.022413 42 H 4.986644 2.864444 3.751611 6.271705 5.565984 43 H 4.950511 5.418674 7.180146 5.814018 3.496090 44 H 6.467818 4.457815 4.880305 7.254511 7.021400 45 H 6.338988 6.915967 8.606227 6.862054 4.846493 46 H 4.579268 5.054770 6.143944 4.723282 3.723811 47 H 8.289084 8.735973 10.413627 8.629531 6.866354 48 H 7.051655 7.371372 8.509340 7.061013 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629246 6.795506 0.000000 19 C 1.383825 2.782930 7.990963 0.000000 20 C 2.755983 1.390652 8.134269 2.424456 0.000000 21 C 3.507459 4.150159 6.834342 4.228051 4.783244 22 C 6.653985 7.279245 1.367493 8.009145 8.549081 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898614 7.768192 1.475717 9.252263 9.141076 25 C 4.679805 4.176713 7.309234 5.291820 4.839207 26 C 9.122438 9.132781 2.510165 10.487808 10.500060 27 C 8.070551 7.526631 2.483628 9.377280 8.904936 28 C 10.311104 10.121021 3.780564 11.669241 11.501241 29 C 9.388957 8.691864 3.763269 10.677512 10.058579 30 C 10.432013 9.925690 4.269777 11.756987 11.303119 31 C 11.779546 11.144945 5.705074 13.089532 12.511946 32 H 2.752655 3.847529 4.310250 3.981530 4.817564 33 H 4.137883 4.472837 3.614576 5.461302 5.724957 34 H 2.924112 4.162141 4.691541 4.203933 5.160134 35 H 4.569083 3.833387 4.108223 5.591195 4.990710 36 H 3.382834 3.002412 5.356057 4.169255 3.852651 37 H 4.562537 4.628510 4.322255 5.530374 5.582844 38 H 3.997690 2.875663 4.910838 5.046243 4.189732 39 H 3.350407 1.082991 6.585578 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839016 2.163344 8.900940 3.399592 1.083106 42 H 3.408171 4.635777 7.084771 4.055933 5.149447 43 H 7.571042 8.316344 2.212137 8.915893 9.573276 44 H 5.564342 4.715896 8.036193 6.059594 5.269582 45 H 9.261013 9.534271 2.740454 10.626895 10.874316 46 H 7.292810 6.555264 2.672249 8.557433 7.925266 47 H 11.250925 11.156301 4.655166 12.616692 12.534228 48 H 9.713912 8.762310 4.630496 10.948663 10.096776 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836885 2.538235 9.782015 0.000000 25 C 2.090758 7.714253 5.337662 8.011760 0.000000 26 C 8.962177 3.032472 11.089383 1.400410 9.214404 27 C 7.904741 3.763392 9.719261 1.400180 7.717682 28 C 9.991539 4.412567 12.187461 2.421603 10.032086 29 C 9.051528 4.946519 10.949342 2.421763 8.671623 30 C 10.032843 5.208664 12.125516 2.794252 9.786995 31 C 11.264261 6.620027 13.397093 4.229572 10.866776 32 H 4.832400 4.221651 4.844489 5.693784 5.970318 33 H 3.239832 3.839530 6.111257 4.610076 3.884119 34 H 2.644986 4.512843 5.148842 5.949063 4.135965 35 H 6.342228 4.879190 5.738604 4.915908 6.512687 36 H 6.020583 5.792042 4.340024 6.411948 6.495231 37 H 6.910549 4.657965 5.956825 5.393570 7.551833 38 H 3.706194 5.655077 5.089516 5.584786 3.186869 39 H 4.601354 7.259732 3.369525 7.387643 4.190765 40 H 4.716424 8.514387 2.161245 9.971969 6.020269 41 H 5.589525 9.419019 2.144021 9.810769 5.315688 42 H 1.080335 6.930136 4.875685 8.206656 3.150129 43 H 7.622437 1.079864 9.812707 2.942943 8.518569 44 H 3.134926 8.552264 5.900736 8.602912 1.080376 45 H 9.178647 2.745582 11.343456 2.162023 9.655654 46 H 7.215206 4.024583 8.804362 2.146265 6.909272 47 H 10.891830 5.076198 13.183329 3.404404 10.994615 48 H 9.318724 5.884793 11.090331 3.404816 8.700677 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147609 8.073926 7.526061 8.390386 33 H 5.750858 4.818688 6.824205 6.056601 6.956092 34 H 7.015382 6.353347 8.221921 7.662954 8.507985 35 H 6.210144 4.757970 7.160898 5.938408 7.045221 36 H 7.669194 6.419516 8.737477 7.657884 8.733899 37 H 6.493511 5.652984 7.607509 6.899636 7.786014 38 H 6.944156 5.172042 7.784610 6.247441 7.483176 39 H 8.780642 6.968199 9.661167 8.040806 9.333606 40 H 11.149550 10.204515 12.379701 11.531981 12.556089 41 H 11.192487 9.447363 12.120985 10.522449 11.817583 42 H 9.263665 8.440720 10.375384 9.645280 10.549526 43 H 2.930447 4.299411 4.259050 5.300295 5.283869 44 H 9.809173 8.158388 10.519511 8.993102 10.147564 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270116 3.313882 0.000000 34 H 9.872081 2.594750 1.778499 0.000000 35 H 8.294559 3.058488 4.278968 4.728822 0.000000 36 H 10.021410 2.493458 4.742650 4.532193 1.775994 37 H 9.104947 2.475120 4.897095 4.856677 1.774472 38 H 8.649708 4.034890 2.569639 3.478565 3.478436 39 H 10.483937 4.302092 4.508545 4.618773 3.515515 40 H 13.915322 4.512838 6.141359 4.679009 6.467937 41 H 12.962901 5.792879 6.572445 6.160345 5.545474 42 H 11.829285 4.755467 3.633468 2.541232 6.740818 43 H 6.623975 5.157245 4.670338 5.287197 5.937297 44 H 11.132049 6.907463 4.774195 5.187606 7.119977 45 H 4.583851 6.829567 6.007264 7.069171 6.643095 46 H 4.598122 5.586615 4.273040 5.818188 3.955038 47 H 2.675286 8.948477 7.739497 9.080406 8.161415 48 H 2.675749 8.057726 6.506861 8.166008 6.183246 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813986 0.000000 39 H 3.143435 4.684437 2.397752 0.000000 40 H 4.979173 6.186105 6.023260 4.948233 0.000000 41 H 4.515210 6.282277 4.737425 2.494679 4.297680 42 H 6.246853 7.042604 4.523123 5.258052 4.312480 43 H 6.830861 5.624797 6.643528 8.317702 9.353750 44 H 7.182735 8.308138 3.710952 4.566121 6.818808 45 H 7.950120 6.656920 7.497082 9.292687 11.200920 46 H 5.626361 5.096758 4.213070 5.940924 9.436933 47 H 9.706081 8.494161 8.831126 10.722191 13.289944 48 H 7.927394 7.346654 6.302217 8.005884 11.860385 41 42 43 44 45 41 H 0.000000 42 H 6.046258 0.000000 43 H 10.462233 7.600875 0.000000 44 H 5.546871 4.165933 9.359551 0.000000 45 H 11.636219 9.358127 2.296374 10.332085 0.000000 46 H 8.423848 7.820375 4.765311 7.320103 4.294493 47 H 13.174195 11.229114 4.716390 11.492178 2.455403 48 H 10.457890 10.006172 6.316231 8.898903 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833513 0.0627593 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2708948159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2287667335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2631 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000505 -0.000003116 -0.000002106 2 9 0.000000365 -0.000002104 -0.000000384 3 9 -0.000000281 0.000001776 0.000000318 4 8 -0.000000265 0.000001570 0.000000566 5 7 0.000000165 -0.000000667 0.000003027 6 7 -0.000000071 -0.000000452 -0.000001459 7 7 0.000000017 0.000000518 0.000003699 8 7 0.000000184 -0.000000736 0.000005181 9 7 -0.000000346 0.000001701 -0.000000294 10 6 -0.000000059 0.000000152 0.000000189 11 6 0.000000027 -0.000000324 -0.000001681 12 6 0.000000186 -0.000001262 0.000001363 13 6 -0.000000043 0.000000586 0.000000205 14 6 -0.000000198 0.000001096 -0.000002782 15 6 0.000000192 -0.000001127 -0.000001671 16 6 0.000000055 -0.000000548 -0.000000168 17 6 -0.000000312 0.000002159 0.000000499 18 6 0.000000215 -0.000001336 -0.000001622 19 6 0.000000012 -0.000000215 -0.000000085 20 6 -0.000000451 0.000002595 0.000000527 21 6 0.000000243 -0.000001620 0.000003765 22 6 0.000000411 -0.000002884 -0.000001852 23 6 -0.000000203 0.000001353 0.000000274 24 6 0.000000175 -0.000000702 -0.000001293 25 6 0.000000046 0.000000481 0.000004881 26 6 0.000000163 -0.000001570 -0.000001749 27 6 -0.000000189 0.000000806 -0.000000605 28 6 0.000000085 -0.000001000 -0.000001380 29 6 -0.000000306 0.000001516 -0.000000522 30 6 -0.000000184 0.000000543 -0.000000767 31 6 0.000000064 0.000001442 -0.000000750 32 1 0.000000160 -0.000001301 -0.000001990 33 1 0.000000203 -0.000001338 0.000001410 34 1 0.000000435 -0.000002293 0.000000948 35 1 -0.000000373 0.000001955 -0.000002450 36 1 -0.000000303 0.000001569 -0.000002800 37 1 -0.000000160 0.000000632 -0.000004030 38 1 -0.000000201 0.000001613 0.000001679 39 1 -0.000000494 0.000003101 0.000000662 40 1 0.000000184 -0.000001118 -0.000000274 41 1 -0.000000587 0.000003812 0.000000766 42 1 0.000000494 -0.000002623 0.000003325 43 1 0.000000587 -0.000003943 -0.000002045 44 1 -0.000000146 0.000001486 0.000005878 45 1 0.000000403 -0.000002707 -0.000002296 46 1 -0.000000258 0.000001494 -0.000000374 47 1 0.000000254 -0.000001602 -0.000001811 48 1 -0.000000404 0.000002632 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000060 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 110 198 DE= 7.32D-11 DEPred=-4.01D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00294 0.00325 0.00406 0.00433 0.00499 Eigenvalues --- 0.00702 0.01103 0.01271 0.01506 0.01627 Eigenvalues --- 0.01858 0.01954 0.02014 0.02100 0.02126 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02280 Eigenvalues --- 0.02284 0.02287 0.02319 0.02439 0.02507 Eigenvalues --- 0.02553 0.02774 0.03729 0.04145 0.04512 Eigenvalues --- 0.05002 0.05288 0.05491 0.05620 0.05660 Eigenvalues --- 0.05740 0.05996 0.06591 0.06999 0.07139 Eigenvalues --- 0.07885 0.08659 0.09082 0.09349 0.12663 Eigenvalues --- 0.14619 0.15359 0.15421 0.15906 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16165 0.16178 0.16442 0.17236 Eigenvalues --- 0.18217 0.19905 0.22028 0.22130 0.22488 Eigenvalues --- 0.22981 0.23084 0.23285 0.24096 0.24263 Eigenvalues --- 0.24601 0.24891 0.24967 0.25221 0.25316 Eigenvalues --- 0.25922 0.25953 0.26776 0.27597 0.28357 Eigenvalues --- 0.29216 0.29706 0.30721 0.31384 0.32296 Eigenvalues --- 0.33103 0.33775 0.34181 0.34527 0.34540 Eigenvalues --- 0.34664 0.34750 0.34820 0.35283 0.35428 Eigenvalues --- 0.35500 0.35535 0.35578 0.35674 0.35711 Eigenvalues --- 0.35765 0.35941 0.36097 0.36368 0.36548 Eigenvalues --- 0.36660 0.40937 0.42182 0.42742 0.43153 Eigenvalues --- 0.43635 0.44304 0.44860 0.46093 0.46755 Eigenvalues --- 0.46940 0.47663 0.47689 0.47911 0.48527 Eigenvalues --- 0.48606 0.49439 0.49807 0.50850 0.52381 Eigenvalues --- 0.52660 0.53677 0.55270 0.56484 0.61360 Eigenvalues --- 0.65717 0.65999 1.29214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.00786593D-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= 2.93934782D-03 Quartic linear search produced a step of -0.85639. Iteration 1 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94477 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 -0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 0.00000 -0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 -0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 -0.00000 2.09864 A75 2.08868 0.00000 -0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 -0.00000 -0.00000 0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 0.00000 3.12244 D5 -2.84102 -0.00000 -0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 -0.00000 -0.00000 -0.00001 -0.75541 D7 1.35833 0.00000 -0.00000 -0.00000 -0.00001 1.35832 D8 3.03714 -0.00000 -0.00000 0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 0.00000 0.00001 0.00001 -1.02875 D11 1.05700 0.00000 0.00000 0.00000 0.00001 1.05701 D12 3.12069 0.00000 0.00000 0.00000 0.00001 3.12070 D13 1.97175 -0.00000 -0.00000 0.00001 0.00001 1.97176 D14 -2.22567 -0.00000 -0.00000 0.00001 0.00001 -2.22567 D15 -0.16198 -0.00000 -0.00000 0.00001 0.00001 -0.16198 D16 -0.01635 -0.00000 -0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 -0.00000 -0.00000 -3.02863 D19 0.11914 0.00000 0.00000 -0.00000 0.00000 0.11914 D20 -0.00626 0.00000 0.00000 -0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 -0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 -0.00000 0.00000 -0.00000 0.00197 D23 -3.12645 -0.00000 -0.00001 0.00000 -0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 -0.00001 0.00000 -0.00001 -0.91781 D31 1.25300 -0.00000 -0.00001 -0.00000 -0.00001 1.25300 D32 -2.98440 -0.00000 -0.00001 0.00000 -0.00001 -2.98441 D33 -2.98849 -0.00000 -0.00001 0.00000 -0.00001 -2.98849 D34 -0.81768 -0.00000 -0.00001 0.00000 -0.00001 -0.81769 D35 1.22810 -0.00000 -0.00001 0.00000 -0.00001 1.22809 D36 1.17815 -0.00000 -0.00001 -0.00000 -0.00001 1.17814 D37 -2.93423 -0.00000 -0.00001 -0.00000 -0.00001 -2.93424 D38 -0.88845 -0.00000 -0.00001 -0.00000 -0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23165 D40 -0.85245 -0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 -0.00000 0.00000 0.00000 0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 0.00000 0.00000 -0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 -0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20509 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06855 -0.00000 -0.00001 0.00000 -0.00000 -3.06856 D49 0.06726 -0.00000 -0.00001 0.00000 -0.00000 0.06725 D50 1.15203 -0.00000 -0.00001 0.00001 -0.00000 1.15203 D51 -1.99535 -0.00000 -0.00001 0.00001 -0.00000 -1.99535 D52 -0.96662 -0.00000 -0.00001 0.00000 -0.00001 -0.96662 D53 2.16919 -0.00000 -0.00001 0.00000 -0.00001 2.16919 D54 1.11849 0.00000 -0.00000 -0.00000 -0.00001 1.11849 D55 -0.98368 0.00000 -0.00000 -0.00000 -0.00001 -0.98369 D56 -3.07179 0.00000 -0.00000 -0.00000 -0.00001 -3.07180 D57 -1.07165 -0.00000 -0.00000 -0.00000 -0.00001 -1.07166 D58 3.10936 -0.00000 -0.00000 -0.00000 -0.00001 3.10935 D59 1.02125 -0.00000 -0.00000 -0.00000 -0.00001 1.02124 D60 -3.12379 -0.00000 -0.00000 -0.00000 -0.00001 -3.12380 D61 1.05722 -0.00000 -0.00000 -0.00000 -0.00001 1.05722 D62 -1.03089 -0.00000 -0.00000 -0.00000 -0.00001 -1.03089 D63 1.93040 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00001 -0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 -0.00001 0.00001 -0.00000 -2.92709 D90 0.21617 -0.00000 -0.00001 0.00001 -0.00000 0.21617 D91 0.22936 -0.00000 -0.00001 0.00001 -0.00000 0.22936 D92 -2.91056 -0.00000 -0.00002 0.00001 -0.00000 -2.91056 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00001 -0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.701411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705513 2.595691 2 9 0 -3.549869 -0.990130 1.769168 3 9 0 -6.992503 -0.954781 -1.395903 4 8 0 -0.814895 0.233605 -1.268203 5 7 0 -2.115225 2.018407 0.699901 6 7 0 1.554683 -1.054368 0.250361 7 7 0 -1.846383 2.725114 -0.422551 8 7 0 -3.654812 3.571699 0.625260 9 7 0 8.629484 0.996607 -1.668682 10 6 0 -1.513366 -0.223577 -0.136419 11 6 0 -0.879280 -1.582874 0.286748 12 6 0 -1.363357 0.816526 1.001557 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818251 -2.562406 -0.889776 15 6 0 0.488380 -1.411234 0.896979 16 6 0 -3.943184 -0.800833 0.488944 17 6 0 -3.470800 -0.251723 -1.767523 18 6 0 2.657454 -0.985969 1.075777 19 6 0 -5.286571 -0.982322 0.210835 20 6 0 -4.810215 -0.423499 -2.099747 21 6 0 -3.199279 2.529234 1.301088 22 6 0 2.415495 -1.303176 2.383781 23 6 0 -5.696056 -0.785862 -1.098648 24 6 0 3.952195 -0.574309 0.499652 25 6 0 -2.796613 3.644122 -0.421165 26 6 0 5.150548 -0.725518 1.208337 27 6 0 3.987693 -0.017258 -0.784457 28 6 0 6.355416 -0.321165 0.656527 29 6 0 5.187296 0.388586 -1.347587 30 6 0 6.376832 0.239172 -0.626061 31 6 0 7.622639 0.657829 -1.202981 32 1 0 -1.531809 -1.999888 1.058744 33 1 0 -0.308654 1.079694 1.102042 34 1 0 -1.729320 0.428590 1.951058 35 1 0 -0.158122 -2.178125 -1.668080 36 1 0 -1.813813 -2.713999 -1.313563 37 1 0 -0.436516 -3.528275 -0.550788 38 1 0 -1.009721 1.181075 -1.368032 39 1 0 -2.757247 0.025036 -2.533758 40 1 0 -5.983817 -1.264679 0.989152 41 1 0 -5.164367 -0.280493 -3.113278 42 1 0 -3.607936 2.119687 2.213444 43 1 0 3.100204 -1.310065 3.218785 44 1 0 -2.865139 4.390455 -1.199306 45 1 0 5.151561 -1.173621 2.195733 46 1 0 3.060960 0.095219 -1.334437 47 1 0 7.278863 -0.442957 1.210988 48 1 0 5.206611 0.821609 -2.341233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601447 4.266524 6.292171 0.000000 5 N 5.072898 3.500404 6.084413 2.958007 0.000000 6 N 2.560173 5.326101 8.704855 3.095127 4.807521 7 N 5.961435 4.637729 6.400905 2.826077 1.353370 8 N 7.157584 4.704234 5.976144 4.774223 2.188291 9 N 9.348759 12.810252 15.745755 9.483609 11.050024 10 C 3.851405 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371603 2.391990 3.829815 12 C 3.662629 2.938378 6.369665 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855168 14 C 3.921326 4.123563 6.400158 2.821507 5.019269 15 C 1.745436 4.152769 7.837683 3.015300 4.310456 16 C 5.233185 1.352592 3.588132 3.734143 3.366608 17 C 6.249745 3.613817 3.610372 2.745669 3.616525 18 C 2.534640 6.245931 9.961518 4.363348 5.652080 19 C 6.540927 2.333366 2.343623 4.864352 4.393290 20 C 7.397918 4.108290 2.353728 4.133502 4.589543 21 C 5.940785 3.567623 5.813835 4.190042 1.340725 22 C 1.715843 6.005107 10.144842 5.112151 5.864792 23 C 7.495834 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620075 11.114149 5.148124 6.601202 25 C 7.097652 5.180853 6.301231 4.034390 2.089026 26 C 4.706722 8.722488 12.421285 6.529906 7.783257 27 C 4.968614 8.017625 11.037097 4.833403 6.602488 28 C 6.080643 9.990003 13.519648 7.444845 8.787903 29 C 6.287030 9.378329 12.253753 6.004716 7.757276 30 C 6.760104 10.285314 13.444601 7.220340 8.777180 31 C 8.191296 11.677944 14.705105 8.448444 10.014896 32 H 2.775943 2.365772 6.077559 3.304109 4.076252 33 H 3.336546 3.903166 7.419748 2.567139 2.075234 34 H 3.342404 2.315220 6.388815 3.352288 2.059572 35 H 4.387242 4.972921 6.948339 2.531343 5.200814 36 H 4.788423 3.935587 5.469960 3.112598 5.151753 37 H 3.828426 4.638679 7.093523 3.848324 5.928572 38 H 5.213345 4.583503 6.352664 0.972432 2.489901 39 H 6.456325 4.491545 4.493567 2.327630 3.852566 40 H 6.947511 2.570584 2.608060 5.835946 5.082157 41 H 8.350631 5.191191 2.597330 4.752527 5.396530 42 H 5.819442 3.141929 5.825379 4.845642 2.128205 43 H 2.452852 6.813752 11.103347 6.151746 6.680135 44 H 8.044361 6.183153 6.756133 4.635477 3.129852 45 H 4.440705 8.713811 12.665940 7.041145 8.076678 46 H 4.896768 7.383319 10.108333 3.878890 5.884732 47 H 6.781882 10.856905 14.516533 8.491939 9.724629 48 H 7.107952 9.841429 12.363964 6.144564 8.018111 6 7 8 9 10 6 N 0.000000 7 N 5.128796 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611966 10.690387 12.759201 0.000000 10 C 3.201990 2.981199 4.423807 10.330251 0.000000 11 C 2.490947 4.471818 5.864111 10.044601 1.558469 12 C 3.546758 2.429837 3.603241 10.345021 1.548969 13 C 4.651254 3.361882 4.202526 11.777021 1.536031 14 C 3.033959 5.406776 6.925941 10.125856 2.553597 15 C 1.297101 4.929670 6.486100 8.868928 2.546650 16 C 5.508879 4.202344 4.384150 12.882473 2.574552 17 C 5.474630 3.648183 4.514180 12.164907 2.548105 18 C 1.379164 6.025086 7.798718 6.864969 4.409807 19 C 6.841748 5.097171 4.855254 14.181161 3.864370 20 C 6.814172 4.638000 4.972145 13.521392 3.842375 21 C 6.045360 2.199915 1.323249 12.291790 3.533652 22 C 2.313953 6.501247 7.981568 7.766924 4.790917 23 C 7.380050 5.253955 5.111445 14.447257 4.328620 24 C 2.457777 6.734995 8.664394 5.389478 5.513616 25 C 6.438985 1.321936 1.355270 11.794970 4.084960 26 C 3.735787 7.970175 9.815316 4.831764 6.816748 27 C 2.840067 6.456626 8.560128 4.832805 5.542938 28 C 4.873356 8.815540 10.740579 3.509202 7.909236 29 C 4.222728 7.469116 9.602458 3.510192 6.836705 30 C 5.068972 8.593171 10.644502 2.595227 7.918908 31 C 6.470233 9.723432 11.790421 1.159907 9.240185 32 H 3.327751 4.961736 5.978096 10.939365 2.141035 33 H 2.958311 2.719632 4.199308 9.358104 2.164170 34 H 3.984496 3.304807 3.917192 10.987720 2.197616 35 H 2.806590 5.333228 7.109622 9.343497 2.828945 36 H 4.067800 5.511707 6.830689 11.088605 2.770946 37 H 3.275199 6.411633 7.883537 10.193949 3.500334 38 H 3.767303 1.994490 4.084703 9.645657 1.934833 39 H 5.244919 3.546447 4.833615 11.460800 2.712247 40 H 7.577534 5.918590 5.380263 15.024182 4.726070 41 H 7.553713 5.223284 5.576271 13.927963 4.711129 42 H 6.370318 3.227705 2.152409 12.887461 3.924279 43 H 3.356420 7.349199 8.728588 7.731817 5.807140 44 H 7.161177 2.101088 2.150113 11.994368 4.924054 45 H 4.090993 8.427738 10.126039 5.633785 7.124799 46 H 2.470224 5.641799 7.812037 5.650901 4.739339 47 H 5.836339 9.796695 11.662152 3.491277 8.897579 48 H 4.855124 7.553105 9.741042 3.492708 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076888 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168593 3.087739 1.393788 3.843074 4.491975 17 C 3.564824 3.640093 1.394835 3.625702 4.911124 18 C 3.672512 4.406973 5.888882 4.292910 2.217589 19 C 4.448668 4.387791 2.448884 4.865584 5.831365 20 C 4.742548 4.799644 2.438428 4.687722 6.166936 21 C 4.829153 2.528577 3.455774 6.032743 5.411970 22 C 3.915522 4.547900 6.180640 4.770634 2.436396 23 C 5.075026 5.074524 2.792690 5.195452 6.528466 24 C 4.940211 5.517374 7.019199 5.351654 3.585572 25 C 5.612379 3.474718 4.082218 6.531042 6.171329 26 C 6.159806 6.697134 8.324845 6.588080 4.722601 27 C 5.223606 5.702523 7.005811 5.439298 4.124996 28 C 7.353195 7.809791 9.421983 7.673051 5.972285 29 C 6.584911 6.972278 8.273934 6.707051 5.509741 30 C 7.536858 7.930511 9.400820 7.725775 6.302171 31 C 8.917549 9.253826 10.702385 9.039726 7.719360 32 H 1.093468 2.822026 2.633795 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623363 34 H 2.745630 1.089025 2.864095 4.224506 3.068261 35 H 2.166967 4.188972 3.543375 1.090504 2.754199 36 H 2.171127 4.245857 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726413 38 H 3.224086 2.423408 2.714978 3.778763 3.754284 39 H 3.750652 3.881731 2.129997 3.627291 4.936286 40 H 5.162453 5.067565 3.424270 5.647791 6.474512 41 H 5.623020 5.708152 3.422477 5.388860 7.022413 42 H 4.986650 2.864443 3.751620 6.271708 5.565994 43 H 4.950511 5.418659 7.180140 5.814028 3.496090 44 H 6.467817 4.457816 4.880296 7.254505 7.021402 45 H 6.338987 6.915988 8.606233 6.862051 4.846492 46 H 4.579272 5.054872 6.143981 4.723238 3.723814 47 H 8.289084 8.736024 10.413645 8.629515 6.866354 48 H 7.051659 7.371482 8.509383 7.060966 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629259 6.795510 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507466 4.150159 6.834379 4.228057 4.783244 22 C 6.653988 7.279240 1.367493 8.009149 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768204 1.475717 9.252281 9.141086 25 C 4.679802 4.176699 7.309269 5.291814 4.839191 26 C 9.122454 9.132790 2.510165 10.487822 10.500068 27 C 8.070585 7.526653 2.483628 9.377309 8.904954 28 C 10.311127 10.121036 3.780564 11.669261 11.501254 29 C 9.388995 8.691890 3.763269 10.677545 10.058601 30 C 10.432046 9.925712 4.269777 11.757016 11.303137 31 C 11.779583 11.144971 5.705075 13.089564 12.511968 32 H 2.752660 3.847538 4.310249 3.981536 4.817573 33 H 4.137884 4.472834 3.614616 5.461302 5.724954 34 H 2.924116 4.162141 4.691575 4.203936 5.160135 35 H 4.569068 3.833373 4.108218 5.591177 4.990694 36 H 3.382818 3.002414 5.356049 4.169239 3.852649 37 H 4.562533 4.628511 4.322231 5.530370 5.582845 38 H 3.997690 2.875658 4.910851 5.046242 4.189728 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646198 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408186 4.635784 7.084807 4.055948 5.149455 43 H 7.571042 8.316336 2.212137 8.915895 9.573271 44 H 5.564336 4.715879 8.036228 6.059584 5.269560 45 H 9.261020 9.534275 2.740454 10.626901 10.874319 46 H 7.292850 6.555289 2.672250 8.557467 7.925287 47 H 11.250945 11.156314 4.655165 12.616709 12.534239 48 H 9.713958 8.762342 4.630496 10.948703 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794006 8.842634 0.000000 24 C 7.836955 2.538235 9.782028 0.000000 25 C 2.090758 7.714243 5.337650 8.011834 0.000000 26 C 8.962233 3.032470 11.089393 1.400410 9.214467 27 C 7.904852 3.763393 9.719283 1.400180 7.717803 28 C 9.991618 4.412565 12.187476 2.421603 10.032176 29 C 9.051656 4.946519 10.949367 2.421763 8.671769 30 C 10.032955 5.208664 12.125538 2.794252 9.787122 31 C 11.264388 6.620027 13.397118 4.229572 10.866923 32 H 4.832404 4.221651 4.844497 5.693783 5.970318 33 H 3.239830 3.839519 6.111255 4.610145 3.884120 34 H 2.644985 4.512843 5.148844 5.949118 4.135965 35 H 6.342225 4.879202 5.738586 4.915892 6.512679 36 H 6.020583 5.792047 4.340013 6.411932 6.495227 37 H 6.910551 4.657974 5.956823 5.393526 7.551830 38 H 3.706197 5.655061 5.089513 5.584822 3.186869 39 H 4.601352 7.259723 3.369525 7.387652 4.190749 40 H 4.716432 8.514394 2.161245 9.971989 6.020265 41 H 5.589522 9.419015 2.144021 9.810775 5.315668 42 H 1.080335 6.930132 4.875696 8.206722 3.150129 43 H 7.622419 1.079864 9.812707 2.942942 8.518548 44 H 3.134926 8.552253 5.900719 8.602987 1.080376 45 H 9.178674 2.745579 11.343461 2.162023 9.655686 46 H 7.215332 4.024584 8.804387 2.146265 6.909409 47 H 10.891900 5.076196 13.183342 3.404404 10.994696 48 H 9.318877 5.884793 11.090362 3.404816 8.700852 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804432 6.147610 8.073922 7.526062 8.390385 33 H 5.750911 4.818794 6.824274 6.056713 6.956187 34 H 7.015425 6.353429 8.221977 7.663044 8.508063 35 H 6.210138 4.757932 7.160885 5.938368 7.045193 36 H 7.669182 6.419488 8.737460 7.657853 8.733873 37 H 6.493478 5.652916 7.607464 6.899562 7.785951 38 H 6.944184 5.172109 7.784653 6.247518 7.483240 39 H 8.780650 6.968217 9.661180 8.040829 9.333625 40 H 11.149566 10.204546 12.379722 11.532016 12.556119 41 H 11.192492 9.447375 12.120994 10.522464 11.817596 42 H 9.263718 8.440825 10.375458 9.645401 10.549631 43 H 2.930445 4.299411 4.259048 5.300294 5.283868 44 H 9.809238 8.158513 10.519606 8.993255 10.147699 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270218 3.313881 0.000000 34 H 9.872166 2.594752 1.778499 0.000000 35 H 8.294528 3.058488 4.278974 4.728825 0.000000 36 H 10.021381 2.493455 4.742654 4.532191 1.775994 37 H 9.104878 2.475121 4.897099 4.856681 1.774472 38 H 8.649779 4.034891 2.569638 3.478566 3.478430 39 H 10.483961 4.302102 4.508542 4.618773 3.515504 40 H 13.915356 4.512842 6.141360 4.679013 6.467920 41 H 12.962917 5.792889 6.572441 6.160344 5.545457 42 H 11.829405 4.755474 3.633464 2.541231 6.740818 43 H 6.623974 5.157246 4.670317 5.287188 5.937311 44 H 11.132206 6.907462 4.774197 5.187606 7.119967 45 H 4.583851 6.829561 6.007290 7.069192 6.643103 46 H 4.598122 5.586619 4.273163 5.818282 3.954984 47 H 2.675286 8.948472 7.739557 9.080455 8.161408 48 H 2.675749 8.057729 6.506988 8.166111 6.183195 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813983 0.000000 39 H 3.143447 4.684440 2.397747 0.000000 40 H 4.979153 6.186100 6.023260 4.948233 0.000000 41 H 4.515212 6.282278 4.737420 2.494678 4.297680 42 H 6.246854 7.042610 4.523127 5.258057 4.312497 43 H 6.830869 5.624813 6.643505 8.317691 9.353757 44 H 7.182730 8.308133 3.710951 4.566102 6.818800 45 H 7.950117 6.656905 7.497094 9.292691 11.200927 46 H 5.626327 5.096681 4.213153 5.940945 9.436969 47 H 9.706067 8.494122 8.831164 10.722203 13.289962 48 H 7.927357 7.346569 6.302311 8.005912 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046264 0.000000 43 H 10.462226 7.600859 0.000000 44 H 5.546845 4.165933 9.359529 0.000000 45 H 11.636221 9.358150 2.296370 10.332120 0.000000 46 H 8.423861 7.820493 4.765312 7.320243 4.294493 47 H 13.174203 11.229178 4.716387 11.492265 2.455403 48 H 10.457909 10.006314 6.316231 8.899090 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691504261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270223659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2511 2035. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003277 -0.000002066 2 9 0.000000336 -0.000002111 -0.000000463 3 9 -0.000000265 0.000001779 0.000000306 4 8 -0.000000260 0.000001544 0.000000493 5 7 0.000000064 -0.000000772 0.000002957 6 7 -0.000000019 -0.000000177 -0.000001439 7 7 0.000000047 0.000000569 0.000003710 8 7 0.000000103 -0.000000802 0.000005179 9 7 -0.000000301 0.000001740 -0.000000345 10 6 -0.000000032 0.000000183 0.000000025 11 6 0.000000049 -0.000000369 -0.000001604 12 6 0.000000241 -0.000001195 0.000001314 13 6 -0.000000121 0.000000601 0.000000302 14 6 -0.000000172 0.000000935 -0.000002783 15 6 0.000000153 -0.000001233 -0.000001715 16 6 0.000000085 -0.000000470 -0.000000035 17 6 -0.000000377 0.000002099 0.000000395 18 6 0.000000273 -0.000001442 -0.000001558 19 6 0.000000061 -0.000000217 -0.000000060 20 6 -0.000000375 0.000002607 0.000000526 21 6 0.000000292 -0.000001528 0.000003774 22 6 0.000000388 -0.000002802 -0.000001896 23 6 -0.000000255 0.000001351 0.000000274 24 6 0.000000110 -0.000000681 -0.000001298 25 6 0.000000105 0.000000464 0.000004943 26 6 0.000000156 -0.000001591 -0.000001752 27 6 -0.000000165 0.000000862 -0.000000627 28 6 0.000000105 -0.000000955 -0.000001352 29 6 -0.000000320 0.000001475 -0.000000506 30 6 -0.000000159 0.000000561 -0.000000847 31 6 -0.000000052 0.000001395 -0.000000645 32 1 0.000000115 -0.000001159 -0.000001987 33 1 0.000000267 -0.000001362 0.000001461 34 1 0.000000389 -0.000002343 0.000000951 35 1 -0.000000356 0.000001951 -0.000002437 36 1 -0.000000295 0.000001593 -0.000002790 37 1 -0.000000186 0.000000634 -0.000004025 38 1 -0.000000235 0.000001650 0.000001718 39 1 -0.000000457 0.000003102 0.000000686 40 1 0.000000175 -0.000001114 -0.000000263 41 1 -0.000000602 0.000003802 0.000000770 42 1 0.000000488 -0.000002613 0.000003309 43 1 0.000000579 -0.000003942 -0.000002066 44 1 -0.000000138 0.000001479 0.000005902 45 1 0.000000417 -0.000002722 -0.000002315 46 1 -0.000000242 0.000001478 -0.000000379 47 1 0.000000259 -0.000001608 -0.000001818 48 1 -0.000000408 0.000002634 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000052 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 110 199 DE= -3.32D-11 DEPred=-2.70D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00293 0.00324 0.00392 0.00433 0.00504 Eigenvalues --- 0.00700 0.01104 0.01273 0.01506 0.01623 Eigenvalues --- 0.01858 0.01957 0.02018 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02205 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02280 Eigenvalues --- 0.02282 0.02286 0.02319 0.02439 0.02508 Eigenvalues --- 0.02553 0.02775 0.03729 0.04144 0.04545 Eigenvalues --- 0.05002 0.05286 0.05500 0.05620 0.05661 Eigenvalues --- 0.05745 0.05997 0.06598 0.06989 0.07143 Eigenvalues --- 0.07896 0.08680 0.09080 0.09351 0.12659 Eigenvalues --- 0.14623 0.15365 0.15437 0.15908 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16170 0.16178 0.16450 0.17237 Eigenvalues --- 0.18217 0.19924 0.22030 0.22130 0.22548 Eigenvalues --- 0.22995 0.23085 0.23292 0.24097 0.24270 Eigenvalues --- 0.24604 0.24892 0.24969 0.25229 0.25322 Eigenvalues --- 0.25942 0.25959 0.26774 0.27596 0.28388 Eigenvalues --- 0.29217 0.29711 0.30791 0.31429 0.32305 Eigenvalues --- 0.33131 0.33787 0.34261 0.34527 0.34540 Eigenvalues --- 0.34664 0.34763 0.34815 0.35300 0.35468 Eigenvalues --- 0.35500 0.35537 0.35614 0.35683 0.35730 Eigenvalues --- 0.35794 0.36056 0.36203 0.36372 0.36613 Eigenvalues --- 0.36683 0.40938 0.42189 0.42745 0.43155 Eigenvalues --- 0.43643 0.44350 0.45175 0.46093 0.46771 Eigenvalues --- 0.46975 0.47661 0.47706 0.47946 0.48549 Eigenvalues --- 0.48854 0.49439 0.49817 0.50941 0.52387 Eigenvalues --- 0.52658 0.53705 0.55279 0.56544 0.61404 Eigenvalues --- 0.65761 0.65997 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.79835295D-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= 2.92970628D-03 Skip linear search -- no minimum in search direction. 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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.409627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705504 2.595685 2 9 0 -3.549858 -0.990155 1.769161 3 9 0 -6.992503 -0.954791 -1.395899 4 8 0 -0.814899 0.233624 -1.268205 5 7 0 -2.115238 2.018409 0.699910 6 7 0 1.554687 -1.054352 0.250359 7 7 0 -1.846402 2.725123 -0.422539 8 7 0 -3.654844 3.571682 0.625271 9 7 0 8.629508 0.996550 -1.668688 10 6 0 -1.513367 -0.223567 -0.136422 11 6 0 -0.879275 -1.582863 0.286740 12 6 0 -1.363361 0.816531 1.001559 13 6 0 -2.998601 -0.432826 -0.467604 14 6 0 -0.818243 -2.562392 -0.889788 15 6 0 0.488383 -1.411222 0.896973 16 6 0 -3.943180 -0.800845 0.488941 17 6 0 -3.470806 -0.251704 -1.767521 18 6 0 2.657456 -0.985954 1.075777 19 6 0 -5.286566 -0.982340 0.210834 20 6 0 -4.810221 -0.423484 -2.099742 21 6 0 -3.199300 2.529220 1.301096 22 6 0 2.415494 -1.303163 2.383780 23 6 0 -5.696056 -0.785867 -1.098645 24 6 0 3.952201 -0.574302 0.499654 25 6 0 -2.796643 3.644120 -0.421151 26 6 0 5.150548 -0.725487 1.208353 27 6 0 3.987708 -0.017287 -0.784471 28 6 0 6.355420 -0.321149 0.656542 29 6 0 5.187316 0.388542 -1.347603 30 6 0 6.376847 0.239150 -0.626063 31 6 0 7.622659 0.657789 -1.202986 32 1 0 -1.531804 -1.999881 1.058733 33 1 0 -0.308660 1.079706 1.102042 34 1 0 -1.729321 0.428588 1.951059 35 1 0 -0.158111 -2.178109 -1.668088 36 1 0 -1.813803 -2.713983 -1.313578 37 1 0 -0.436510 -3.528262 -0.550800 38 1 0 -1.009729 1.181094 -1.368028 39 1 0 -2.757257 0.025070 -2.533754 40 1 0 -5.983807 -1.264713 0.989150 41 1 0 -5.164377 -0.280467 -3.113270 42 1 0 -3.607954 2.119665 2.213450 43 1 0 3.100201 -1.310056 3.218786 44 1 0 -2.865175 4.390455 -1.199289 45 1 0 5.151555 -1.173560 2.195762 46 1 0 3.060980 0.095172 -1.334463 47 1 0 7.278862 -0.442923 1.211014 48 1 0 5.206639 0.821535 -2.341261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447292 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601449 4.266524 6.292172 0.000000 5 N 5.072894 3.500413 6.084410 2.958008 0.000000 6 N 2.560173 5.326093 8.704857 3.095135 4.807526 7 N 5.961434 4.637737 6.400902 2.826078 1.353370 8 N 7.157579 4.704239 5.976124 4.774219 2.188291 9 N 9.348761 12.810261 15.745774 9.483632 11.050069 10 C 3.851404 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111413 6.371601 2.391991 3.829814 12 C 3.662626 2.938384 6.369664 2.406744 1.449421 13 C 5.013789 2.370152 4.133453 2.419435 2.855166 14 C 3.921326 4.123550 6.400158 2.821510 5.019270 15 C 1.745436 4.152758 7.837681 3.015304 4.310457 16 C 5.233176 1.352592 3.588132 3.734143 3.366611 17 C 6.249745 3.613817 3.610372 2.745669 3.616516 18 C 2.534640 6.245923 9.961519 4.363356 5.652087 19 C 6.540917 2.333366 2.343623 4.864353 4.393292 20 C 7.397916 4.108289 2.353728 4.133502 4.589534 21 C 5.940779 3.567630 5.813820 4.190040 1.340725 22 C 1.715843 6.005094 10.144838 5.112156 5.864792 23 C 7.495828 3.587786 1.340772 4.989369 4.890912 24 C 3.982048 7.620071 11.114155 5.148137 6.601217 25 C 7.097650 5.180860 6.301218 4.034388 2.089026 26 C 4.706721 8.722478 12.421288 6.529915 7.783259 27 C 4.968617 8.017632 11.037110 4.833425 6.602530 28 C 6.080642 9.989997 13.519655 7.444858 8.787916 29 C 6.287033 9.378339 12.253769 6.004739 7.757323 30 C 6.760105 10.285318 13.444614 7.220359 8.777213 31 C 8.191298 11.677950 14.705121 8.448465 10.014936 32 H 2.775941 2.365755 6.077554 3.304109 4.076248 33 H 3.336546 3.903170 7.419747 2.567139 2.075235 34 H 3.342396 2.315227 6.388814 3.352288 2.059572 35 H 4.387242 4.972913 6.948346 2.531350 5.200819 36 H 4.788424 3.935575 5.469960 3.112596 5.151750 37 H 3.828428 4.638658 7.093518 3.848329 5.928572 38 H 5.213345 4.583507 6.352666 0.972432 2.489902 39 H 6.456330 4.491545 4.493568 2.327630 3.852554 40 H 6.947498 2.570585 2.608060 5.835946 5.082162 41 H 8.350632 5.191191 2.597330 4.752527 5.396519 42 H 5.819434 3.141934 5.825362 4.845639 2.128205 43 H 2.452851 6.813739 11.103342 6.151751 6.680136 44 H 8.044360 6.183159 6.756119 4.635475 3.129852 45 H 4.440702 8.713794 12.665940 7.041151 8.076665 46 H 4.896773 7.383333 10.108349 3.878918 5.884790 47 H 6.781880 10.856896 14.516538 8.491950 9.724634 48 H 7.107956 9.841445 12.363984 6.144592 8.018174 6 7 8 9 10 6 N 0.000000 7 N 5.128804 0.000000 8 N 6.977103 2.255001 0.000000 9 N 7.611967 10.690442 12.759266 0.000000 10 C 3.201993 2.981199 4.423801 10.330268 0.000000 11 C 2.490948 4.471818 5.864105 10.044602 1.558469 12 C 3.546761 2.429836 3.603241 10.345050 1.548969 13 C 4.651258 3.361880 4.202514 11.777039 1.536031 14 C 3.033960 5.406778 6.925935 10.125846 2.553598 15 C 1.297101 4.929674 6.486100 8.868929 2.546651 16 C 5.508877 4.202347 4.384144 12.882487 2.574552 17 C 5.474638 3.648173 4.514156 12.164929 2.548105 18 C 1.379164 6.025096 7.798727 6.864970 4.409810 19 C 6.841747 5.097173 4.855244 14.181176 3.864370 20 C 6.814179 4.637991 4.972117 13.521414 3.842375 21 C 6.045365 2.199915 1.323248 12.291843 3.533648 22 C 2.313953 6.501251 7.981570 7.766927 4.790917 23 C 7.380053 5.253952 5.111426 14.447275 4.328620 24 C 2.457777 6.735016 8.664416 5.389479 5.513623 25 C 6.438994 1.321936 1.355270 11.795037 4.084956 26 C 3.735789 7.970184 9.815324 4.831764 6.816752 27 C 2.840065 6.456675 8.560180 4.832806 5.542955 28 C 4.873357 8.815559 10.740601 3.509202 7.909243 29 C 4.222726 7.469173 9.602521 3.510194 6.836723 30 C 5.068973 8.593212 10.644549 2.595228 7.918922 31 C 6.470233 9.723481 11.790478 1.159907 9.240201 32 H 3.327750 4.961734 5.978085 10.939365 2.141034 33 H 2.958315 2.719632 4.199310 9.358136 2.164170 34 H 3.984495 3.304807 3.917192 10.987742 2.197616 35 H 2.806590 5.333236 7.109623 9.343485 2.828949 36 H 4.067801 5.511705 6.830678 11.088594 2.770944 37 H 3.275203 6.411636 7.883529 10.193933 3.500334 38 H 3.767310 1.994492 4.084702 9.645690 1.934833 39 H 5.244931 3.546431 4.833587 11.460826 2.712247 40 H 7.577530 5.918596 5.380260 15.024194 4.726069 41 H 7.553723 5.223272 5.576239 13.927989 4.711130 42 H 6.370320 3.227705 2.152409 12.887508 3.924274 43 H 3.356420 7.349204 8.728592 7.731822 5.807141 44 H 7.161187 2.101088 2.150113 11.994444 4.924051 45 H 4.090997 8.427730 10.126027 5.633784 7.124798 46 H 2.470219 5.641866 7.812105 5.650902 4.739362 47 H 5.836342 9.796706 11.662165 3.491276 8.897584 48 H 4.855121 7.553180 9.741124 3.492710 7.149268 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843068 4.491970 17 C 3.564828 3.640089 1.394835 3.625712 4.911129 18 C 3.672513 4.406976 5.888884 4.292911 2.217589 19 C 4.448663 4.387792 2.448884 4.865578 5.831361 20 C 4.742551 4.799640 2.438428 4.687730 6.166939 21 C 4.829148 2.528576 3.455764 6.032738 5.411969 22 C 3.915522 4.547899 6.180639 4.770635 2.436396 23 C 5.075025 5.074523 2.792690 5.195453 6.528465 24 C 4.940212 5.517384 7.019206 5.351653 3.585573 25 C 5.612376 3.474717 4.082210 6.531040 6.171331 26 C 6.159808 6.697134 8.324849 6.588086 4.722602 27 C 5.223605 5.702552 7.005826 5.439285 4.124995 28 C 7.353197 7.809798 9.421990 7.673054 5.972285 29 C 6.584910 6.972310 8.273951 6.707037 5.509741 30 C 7.536859 7.930532 9.400834 7.725768 6.302172 31 C 8.917550 9.253852 10.702401 9.039717 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182337 2.623366 34 H 2.745627 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188975 3.543382 1.090504 2.754198 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423407 2.714980 3.778766 3.754287 39 H 3.750660 3.881725 2.129997 3.627308 4.936294 40 H 5.162446 5.067568 3.424270 5.647781 6.474504 41 H 5.623025 5.708147 3.422477 5.388872 7.022418 42 H 4.986643 2.864443 3.751610 6.271701 5.565990 43 H 4.950510 5.418658 7.180139 5.814028 3.496090 44 H 6.467814 4.457815 4.880288 7.254503 7.021405 45 H 6.338991 6.915975 8.606233 6.862066 4.846494 46 H 4.579270 5.054914 6.144001 4.723214 3.723813 47 H 8.289087 8.736025 10.413650 8.629521 6.866355 48 H 7.051657 7.371524 8.509405 7.060944 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795518 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507462 4.150140 6.834385 4.228051 4.783224 22 C 6.653981 7.279243 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898637 7.768216 1.475717 9.252283 9.141097 25 C 4.679800 4.176679 7.309280 5.291810 4.839170 26 C 9.122451 9.132800 2.510165 10.487820 10.500077 27 C 8.070596 7.526671 2.483629 9.377320 8.904971 28 C 10.311128 10.121048 3.780564 11.669262 11.501266 29 C 9.389008 8.691911 3.763270 10.677558 10.058620 30 C 10.432055 9.925730 4.269778 11.757025 11.303154 31 C 11.779595 11.144991 5.705076 13.089576 12.511988 32 H 2.752650 3.847539 4.310248 3.981527 4.817573 33 H 4.137886 4.472830 3.614621 5.461304 5.724951 34 H 2.924118 4.162139 4.691573 4.203938 5.160132 35 H 4.569067 3.833389 4.108217 5.591177 4.990708 36 H 3.382812 3.002422 5.356049 4.169233 3.852656 37 H 4.562521 4.628519 4.322234 5.530357 5.582851 38 H 3.997693 2.875657 4.910858 5.046245 4.189728 39 H 3.350407 1.082991 6.585591 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408179 4.635766 7.084810 4.055940 5.149435 43 H 7.571035 8.316339 2.212137 8.915887 9.573272 44 H 5.564334 4.715859 8.036241 6.059581 5.269538 45 H 9.261012 9.534282 2.740454 10.626894 10.874325 46 H 7.292867 6.555310 2.672250 8.557483 7.925306 47 H 11.250943 11.156325 4.655166 12.616708 12.534250 48 H 9.713976 8.762366 4.630497 10.948722 10.096826 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.793992 8.842631 0.000000 24 C 7.836972 2.538235 9.782034 0.000000 25 C 2.090758 7.714247 5.337638 8.011857 0.000000 26 C 8.962236 3.032468 11.089396 1.400410 9.214477 27 C 7.904896 3.763396 9.719296 1.400180 7.717858 28 C 9.991633 4.412565 12.187483 2.421604 10.032200 29 C 9.051709 4.946522 10.949384 2.421763 8.671833 30 C 10.032993 5.208666 12.125551 2.794253 9.787171 31 C 11.264434 6.620029 13.397134 4.229573 10.866981 32 H 4.832395 4.221650 4.844492 5.693783 5.970311 33 H 3.239833 3.839521 6.111254 4.610157 3.884121 34 H 2.644985 4.512836 5.148843 5.949122 4.135965 35 H 6.342226 4.879201 5.738592 4.915889 6.512684 36 H 6.020574 5.792048 4.340013 6.411931 6.495219 37 H 6.910544 4.657977 5.956819 5.393526 7.551828 38 H 3.706196 5.655064 5.089516 5.584837 3.186869 39 H 4.601331 7.259731 3.369525 7.387668 4.190724 40 H 4.716431 8.514383 2.161245 9.971987 6.020266 41 H 5.589499 9.419019 2.144021 9.810788 5.315642 42 H 1.080335 6.930128 4.875680 8.206735 3.150129 43 H 7.622420 1.079864 9.812703 2.942944 8.518554 44 H 3.134926 8.552259 5.900706 8.603014 1.080376 45 H 9.178659 2.745574 11.343460 2.162023 9.655678 46 H 7.215391 4.024589 8.804404 2.146265 6.909481 47 H 10.891907 5.076194 13.183347 3.404404 10.994712 48 H 9.318946 5.884798 11.090383 3.404817 8.700938 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147609 8.073922 7.526061 8.390385 33 H 5.750911 4.818828 6.824282 6.056750 6.956211 34 H 7.015418 6.353452 8.221978 7.663069 8.508078 35 H 6.210144 4.757914 7.160887 5.938350 7.045185 36 H 7.669188 6.419475 8.737462 7.657838 8.733866 37 H 6.493488 5.652898 7.607468 6.899541 7.785941 38 H 6.944192 5.172140 7.784667 6.247553 7.483266 39 H 8.780665 6.968238 9.661198 8.040852 9.333647 40 H 11.149560 10.204554 12.379720 11.532027 12.556125 41 H 11.192505 9.447393 12.121010 10.522485 11.817616 42 H 9.263718 8.440864 10.375469 9.645447 10.549664 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809252 8.158571 10.519634 8.993326 10.147753 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270247 3.313882 0.000000 34 H 9.872186 2.594748 1.778499 0.000000 35 H 8.294517 3.058488 4.278977 4.728825 0.000000 36 H 10.021372 2.493456 4.742653 4.532189 1.775994 37 H 9.104865 2.475120 4.897101 4.856678 1.774472 38 H 8.649809 4.034890 2.569635 3.478565 3.478439 39 H 10.483985 4.302107 4.508536 4.618768 3.515528 40 H 13.915365 4.512831 6.141363 4.679016 6.467916 41 H 12.962940 5.792891 6.572437 6.160341 5.545476 42 H 11.829445 4.755463 3.633467 2.541231 6.740817 43 H 6.623979 5.157244 4.670321 5.287182 5.937310 44 H 11.132272 6.907456 4.774198 5.187606 7.119973 45 H 4.583850 6.829563 6.007277 7.069173 6.643117 46 H 4.598123 5.586618 4.273212 5.818316 3.954954 47 H 2.675286 8.948472 7.739558 9.080449 8.161413 48 H 2.675750 8.057727 6.507035 8.166147 6.183168 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813988 0.000000 39 H 3.143461 4.684457 2.397741 0.000000 40 H 4.979144 6.186082 6.023264 4.948233 0.000000 41 H 4.515223 6.282289 4.737419 2.494678 4.297680 42 H 6.246844 7.042600 4.523126 5.258037 4.312493 43 H 6.830869 5.624815 6.643509 8.317698 9.353745 44 H 7.182722 8.308131 3.710951 4.566074 6.818802 45 H 7.950131 6.656928 7.497094 9.292703 11.200915 46 H 5.626305 5.096649 4.213197 5.940968 9.436983 47 H 9.706073 8.494132 8.831174 10.722220 13.289957 48 H 7.927334 7.346537 6.302356 8.005938 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462230 7.600857 0.000000 44 H 5.546816 4.165933 9.359537 0.000000 45 H 11.636232 9.358132 2.296358 10.332115 0.000000 46 H 8.423881 7.820546 4.765320 7.320318 4.294493 47 H 13.174219 11.229181 4.716384 11.492285 2.455402 48 H 10.457934 10.006377 6.316240 8.899184 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833544 0.0627584 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687293803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266013061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1651 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1434 726. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003138 -0.000002112 2 9 0.000000299 -0.000002051 -0.000000229 3 9 -0.000000290 0.000001764 0.000000300 4 8 -0.000000216 0.000001446 0.000000600 5 7 0.000000401 -0.000001041 0.000002724 6 7 0.000000060 -0.000000506 -0.000001462 7 7 -0.000000222 0.000000375 0.000003942 8 7 0.000000223 -0.000000443 0.000004919 9 7 -0.000000203 0.000001961 -0.000000429 10 6 -0.000000053 0.000000164 0.000000145 11 6 0.000000025 -0.000000347 -0.000001591 12 6 0.000000241 -0.000001157 0.000001397 13 6 -0.000000127 0.000000559 0.000000041 14 6 -0.000000234 0.000001086 -0.000002762 15 6 0.000000068 -0.000000978 -0.000001673 16 6 0.000000160 -0.000000512 -0.000000371 17 6 -0.000000250 0.000002116 0.000000640 18 6 0.000000189 -0.000001332 -0.000001557 19 6 -0.000000002 -0.000000144 0.000000030 20 6 -0.000000345 0.000002540 0.000000511 21 6 0.000000461 -0.000001551 0.000003678 22 6 0.000000463 -0.000002984 -0.000001951 23 6 -0.000000251 0.000001441 0.000000246 24 6 -0.000000027 -0.000000700 -0.000001426 25 6 -0.000000079 0.000000627 0.000005091 26 6 0.000000385 -0.000001632 -0.000001753 27 6 -0.000000110 0.000000908 -0.000000749 28 6 0.000000225 -0.000000821 -0.000001829 29 6 -0.000000082 0.000001499 -0.000000247 30 6 0.000000080 0.000000656 -0.000000818 31 6 -0.000000728 0.000000979 -0.000000295 32 1 0.000000207 -0.000001234 -0.000002012 33 1 0.000000181 -0.000001347 0.000001489 34 1 0.000000383 -0.000002314 0.000000948 35 1 -0.000000331 0.000001975 -0.000002513 36 1 -0.000000273 0.000001577 -0.000002799 37 1 -0.000000160 0.000000626 -0.000004036 38 1 -0.000000233 0.000001584 0.000001700 39 1 -0.000000521 0.000002976 0.000000675 40 1 0.000000146 -0.000001071 -0.000000235 41 1 -0.000000609 0.000003760 0.000000742 42 1 0.000000416 -0.000002636 0.000003424 43 1 0.000000638 -0.000003917 -0.000002035 44 1 -0.000000152 0.000001446 0.000005940 45 1 0.000000396 -0.000002867 -0.000002254 46 1 -0.000000256 0.000001569 -0.000000335 47 1 0.000000156 -0.000001670 -0.000001845 48 1 -0.000000476 0.000002759 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000119 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 110 167 200 DE= -1.23D-11 DEPred=-1.41D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00329 0.00405 0.00488 0.00637 Eigenvalues --- 0.00758 0.01105 0.01272 0.01512 0.01655 Eigenvalues --- 0.01858 0.01956 0.02014 0.02100 0.02130 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02252 0.02257 0.02280 Eigenvalues --- 0.02286 0.02307 0.02321 0.02433 0.02506 Eigenvalues --- 0.02555 0.02784 0.03747 0.04201 0.04499 Eigenvalues --- 0.05002 0.05285 0.05491 0.05620 0.05656 Eigenvalues --- 0.05732 0.06001 0.06591 0.07023 0.07156 Eigenvalues --- 0.07887 0.08666 0.09074 0.09351 0.12661 Eigenvalues --- 0.14618 0.15349 0.15392 0.15905 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16164 0.16179 0.16446 0.17236 Eigenvalues --- 0.18225 0.19882 0.22024 0.22130 0.22477 Eigenvalues --- 0.22982 0.23083 0.23293 0.24093 0.24259 Eigenvalues --- 0.24604 0.24898 0.24966 0.25212 0.25308 Eigenvalues --- 0.25924 0.25956 0.26771 0.27596 0.28384 Eigenvalues --- 0.29228 0.29706 0.30781 0.31382 0.32300 Eigenvalues --- 0.33072 0.33782 0.34223 0.34526 0.34541 Eigenvalues --- 0.34663 0.34747 0.34822 0.35297 0.35444 Eigenvalues --- 0.35500 0.35530 0.35569 0.35671 0.35719 Eigenvalues --- 0.35768 0.35969 0.36093 0.36368 0.36523 Eigenvalues --- 0.36690 0.40945 0.42152 0.42744 0.43166 Eigenvalues --- 0.43636 0.44365 0.44901 0.46093 0.46763 Eigenvalues --- 0.46916 0.47676 0.47686 0.47899 0.48545 Eigenvalues --- 0.48665 0.49443 0.49801 0.50854 0.52391 Eigenvalues --- 0.52659 0.53687 0.55299 0.56489 0.61368 Eigenvalues --- 0.65689 0.66006 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.08017971D-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= 2.98641596D-03 Quartic linear search produced a step of -0.29967. Iteration 1 RMS(Cart)= 0.00005187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 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1.87533 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -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 0.000245 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.390284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705607 2.595670 2 9 0 -3.549848 -0.990114 1.769179 3 9 0 -6.992519 -0.954749 -1.395851 4 8 0 -0.814899 0.233576 -1.268232 5 7 0 -2.115185 2.018407 0.699878 6 7 0 1.554672 -1.054362 0.250364 7 7 0 -1.846344 2.725108 -0.422578 8 7 0 -3.654774 3.571698 0.625227 9 7 0 8.629459 0.996679 -1.668651 10 6 0 -1.513361 -0.223589 -0.136435 11 6 0 -0.879287 -1.582889 0.286738 12 6 0 -1.363326 0.816520 1.001532 13 6 0 -2.998601 -0.432830 -0.467600 14 6 0 -0.818265 -2.562428 -0.889782 15 6 0 0.488373 -1.411261 0.896971 16 6 0 -3.943177 -0.800819 0.488959 17 6 0 -3.470815 -0.251720 -1.767515 18 6 0 2.657446 -0.985990 1.075778 19 6 0 -5.286569 -0.982299 0.210867 20 6 0 -4.810236 -0.423486 -2.099722 21 6 0 -3.199241 2.529237 1.301060 22 6 0 2.415493 -1.303253 2.383769 23 6 0 -5.696068 -0.785840 -1.098612 24 6 0 3.952183 -0.574305 0.499662 25 6 0 -2.796574 3.644116 -0.421197 26 6 0 5.150535 -0.725491 1.208353 27 6 0 3.987679 -0.017256 -0.784449 28 6 0 6.355399 -0.321121 0.656549 29 6 0 5.187278 0.388607 -1.347573 30 6 0 6.376813 0.239213 -0.626041 31 6 0 7.622616 0.657888 -1.202955 32 1 0 -1.531822 -1.999892 1.058734 33 1 0 -0.308619 1.079678 1.102001 34 1 0 -1.729281 0.428593 1.951040 35 1 0 -0.158114 -2.178167 -1.668077 36 1 0 -1.813824 -2.713998 -1.313583 37 1 0 -0.436560 -3.528305 -0.550783 38 1 0 -1.009712 1.181049 -1.368063 39 1 0 -2.757268 0.025031 -2.533758 40 1 0 -5.983807 -1.264648 0.989193 41 1 0 -5.164399 -0.280480 -3.113250 42 1 0 -3.607897 2.119694 2.213419 43 1 0 3.100206 -1.310176 3.218771 44 1 0 -2.865099 4.390446 -1.199342 45 1 0 5.151551 -1.173590 2.195751 46 1 0 3.060947 0.095206 -1.334434 47 1 0 7.278845 -0.442896 1.211014 48 1 0 5.206591 0.821629 -2.341219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601482 4.266524 6.292170 0.000000 5 N 5.072946 3.500409 6.084417 2.958010 0.000000 6 N 2.560173 5.326072 8.704851 3.095122 4.807476 7 N 5.961487 4.637737 6.400916 2.826082 1.353370 8 N 7.157633 4.704229 5.976121 4.774216 2.188291 9 N 9.348761 12.810212 15.745752 9.483594 11.049942 10 C 3.851431 2.892439 5.669383 1.406347 2.467419 11 C 2.834922 3.111416 6.371600 2.391991 3.829813 12 C 3.662675 2.938382 6.369667 2.406745 1.449420 13 C 5.013804 2.370152 4.133453 2.419435 2.855169 14 C 3.921302 4.123565 6.400169 2.821503 5.019270 15 C 1.745436 4.152751 7.837678 3.015313 4.310451 16 C 5.233183 1.352592 3.588132 3.734142 3.366613 17 C 6.249758 3.613817 3.610372 2.745667 3.616523 18 C 2.534641 6.245904 9.961514 4.363359 5.652054 19 C 6.540919 2.333366 2.343623 4.864352 4.393295 20 C 7.397924 4.108289 2.353728 4.133501 4.589542 21 C 5.940830 3.567617 5.813816 4.190036 1.340725 22 C 1.715843 6.005087 10.144835 5.112180 5.864807 23 C 7.495831 3.587787 1.340772 4.989368 4.890919 24 C 3.982048 7.620042 11.114145 5.148125 6.601152 25 C 7.097704 5.180855 6.301228 4.034388 2.089026 26 C 4.706723 8.722454 12.421280 6.529907 7.783201 27 C 4.968616 8.017591 11.037095 4.833395 6.602431 28 C 6.080644 9.989966 13.519644 7.444840 8.787837 29 C 6.287033 9.378293 12.253750 6.004703 7.757208 30 C 6.760106 10.285276 13.444598 7.220330 8.777108 31 C 8.191298 11.677904 14.705101 8.448430 10.014817 32 H 2.775939 2.365758 6.077543 3.304108 4.076251 33 H 3.336608 3.903169 7.419750 2.567140 2.075234 34 H 3.342437 2.315225 6.388818 3.352288 2.059572 35 H 4.387212 4.972932 6.948378 2.531353 5.200824 36 H 4.788409 3.935603 5.469973 3.112572 5.151747 37 H 3.828388 4.638663 7.093514 3.848328 5.928571 38 H 5.213387 4.583506 6.352668 0.972432 2.489903 39 H 6.456345 4.491544 4.493568 2.327627 3.852561 40 H 6.947497 2.570585 2.608060 5.835945 5.082164 41 H 8.350639 5.191191 2.597330 4.752525 5.396529 42 H 5.819481 3.141915 5.825350 4.845634 2.128205 43 H 2.452851 6.813734 11.103340 6.151781 6.680164 44 H 8.044415 6.183156 6.756132 4.635475 3.129852 45 H 4.440705 8.713780 12.665936 7.041151 8.076629 46 H 4.896771 7.383288 10.108332 3.878880 5.884681 47 H 6.781883 10.856868 14.516528 8.491935 9.724561 48 H 7.107955 9.841392 12.363961 6.144546 8.018039 6 7 8 9 10 6 N 0.000000 7 N 5.128758 0.000000 8 N 6.977054 2.255001 0.000000 9 N 7.611964 10.690304 12.759114 0.000000 10 C 3.201972 2.981203 4.423797 10.330224 0.000000 11 C 2.490948 4.471820 5.864101 10.044599 1.558468 12 C 3.546712 2.429836 3.603241 10.344954 1.548969 13 C 4.651244 3.361889 4.202509 11.777003 1.536031 14 C 3.033979 5.406780 6.925933 10.125876 2.553598 15 C 1.297101 4.929672 6.486093 8.868927 2.546651 16 C 5.508862 4.202353 4.384137 12.882448 2.574553 17 C 5.474631 3.648187 4.514154 12.164904 2.548105 18 C 1.379164 6.025068 7.798695 6.864970 4.409801 19 C 6.841734 5.097182 4.855238 14.181141 3.864371 20 C 6.814174 4.638007 4.972116 13.521394 3.842374 21 C 6.045314 2.199915 1.323248 12.291706 3.533643 22 C 2.313953 6.501272 7.981589 7.766928 4.790929 23 C 7.380045 5.253965 5.111422 14.447250 4.328620 24 C 2.457776 6.734952 8.664347 5.389478 5.513601 25 C 6.438947 1.321936 1.355270 11.794884 4.084956 26 C 3.735790 7.970125 9.815260 4.831763 6.816734 27 C 2.840061 6.456573 8.560074 4.832805 5.542917 28 C 4.873357 8.815476 10.740512 3.509202 7.909218 29 C 4.222723 7.469049 9.602390 3.510192 6.836680 30 C 5.068971 8.593101 10.644429 2.595227 7.918885 31 C 6.470231 9.723353 11.790338 1.159907 9.240159 32 H 3.327752 4.961737 5.978083 10.939364 2.141033 33 H 2.958253 2.719629 4.199314 9.358025 2.164169 34 H 3.984445 3.304807 3.917194 10.987646 2.197616 35 H 2.806597 5.333244 7.109629 9.343505 2.828957 36 H 4.067811 5.511698 6.830670 11.088614 2.770937 37 H 3.275246 6.411639 7.883524 10.194009 3.500334 38 H 3.767284 1.994496 4.084699 9.645618 1.934832 39 H 5.244927 3.546446 4.833586 11.460806 2.712246 40 H 7.577517 5.918602 5.380252 15.024157 4.726070 41 H 7.553721 5.223290 5.576240 13.927976 4.711129 42 H 6.370270 3.227705 2.152409 12.887378 3.924267 43 H 3.356420 7.349238 8.728626 7.731825 5.807157 44 H 7.161142 2.101088 2.150113 11.994280 4.924051 45 H 4.091000 8.427694 10.125990 5.633783 7.124791 46 H 2.470213 5.641753 7.811990 5.650901 4.739317 47 H 5.836342 9.796630 11.662081 3.491276 8.897561 48 H 4.855116 7.553033 9.740969 3.492709 7.149217 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076897 0.000000 15 C 1.507426 2.898747 3.870190 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843081 4.491965 17 C 3.564826 3.640092 1.394835 3.625715 4.911129 18 C 3.672513 4.406945 5.888877 4.292918 2.217589 19 C 4.448663 4.387794 2.448883 4.865591 5.831355 20 C 4.742549 4.799644 2.438428 4.687736 6.166938 21 C 4.829142 2.528576 3.455757 6.032735 5.411960 22 C 3.915522 4.547911 6.180644 4.770623 2.436396 23 C 5.075023 5.074526 2.792690 5.195463 6.528462 24 C 4.940211 5.517328 7.019189 5.351669 3.585572 25 C 5.612375 3.474717 4.082212 6.531039 6.171328 26 C 6.159810 6.697086 8.324836 6.588101 4.722604 27 C 5.223600 5.702470 7.005798 5.439310 4.124992 28 C 7.353197 7.809735 9.421970 7.673073 5.972286 29 C 6.584905 6.972217 8.273918 6.707066 5.509738 30 C 7.536857 7.930449 9.400805 7.725794 6.302170 31 C 8.917546 9.253761 10.702368 9.039745 7.719358 32 H 1.093467 2.822028 2.633785 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182329 2.623359 34 H 2.745625 1.089025 2.864096 4.224504 3.068243 35 H 2.166967 4.188973 3.543404 1.090504 2.754189 36 H 2.171127 4.245852 2.706125 1.092575 3.447286 37 H 2.163814 4.705963 4.019072 1.092491 2.726420 38 H 3.224086 2.423407 2.714981 3.778760 3.754292 39 H 3.750656 3.881727 2.129997 3.627305 4.936297 40 H 5.162446 5.067570 3.424270 5.647797 6.474498 41 H 5.623022 5.708151 3.422477 5.388876 7.022419 42 H 4.986636 2.864443 3.751598 6.271697 5.565978 43 H 4.950510 5.418681 7.180147 5.814013 3.496089 44 H 6.467814 4.457815 4.880293 7.254503 7.021404 45 H 6.338995 6.915947 8.606227 6.862076 4.846498 46 H 4.579262 5.054822 6.143968 4.723242 3.723808 47 H 8.289088 8.735968 10.413633 8.629539 6.866357 48 H 7.051650 7.371419 8.509365 7.060977 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629243 6.795516 0.000000 19 C 1.383825 2.782930 7.990961 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507453 4.150136 6.834350 4.228042 4.783220 22 C 6.653979 7.279251 1.367493 8.009137 8.549084 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898616 7.768208 1.475717 9.252265 9.141090 25 C 4.679801 4.176687 7.309251 5.291814 4.839180 26 C 9.122434 9.132794 2.510165 10.487805 10.500073 27 C 8.070565 7.526654 2.483628 9.377293 8.904958 28 C 10.311105 10.121037 3.780564 11.669242 11.501257 29 C 9.388972 8.691890 3.763270 10.677527 10.058604 30 C 10.432022 9.925712 4.269778 11.756997 11.303140 31 C 11.779558 11.144969 5.705075 13.089544 12.511969 32 H 2.752645 3.847529 4.310250 3.981520 4.817562 33 H 4.137886 4.472832 3.614583 5.461305 5.724953 34 H 2.924119 4.162141 4.691535 4.203940 5.160135 35 H 4.569091 3.833415 4.108211 5.591205 4.990738 36 H 3.382832 3.002413 5.356054 4.169255 3.852654 37 H 4.562522 4.628515 4.322261 5.530357 5.582845 38 H 3.997693 2.875660 4.910851 5.046246 4.189731 39 H 3.350407 1.082991 6.585594 3.865882 2.145747 40 H 2.151637 3.865306 8.646178 1.082430 3.409725 41 H 3.839016 2.163344 8.900952 3.399592 1.083106 42 H 3.408163 4.635756 7.084774 4.055923 5.149424 43 H 7.571034 8.316351 2.212137 8.915883 9.573279 44 H 5.564337 4.715869 8.036214 6.059586 5.269552 45 H 9.261003 9.534281 2.740455 10.626886 10.874325 46 H 7.292831 6.555291 2.672249 8.557452 7.925291 47 H 11.250922 11.156315 4.655166 12.616690 12.534242 48 H 9.713933 8.762339 4.630496 10.948685 10.096804 21 22 23 24 25 21 C 0.000000 22 C 6.883711 0.000000 23 C 4.793986 8.842630 0.000000 24 C 7.836905 2.538236 9.782023 0.000000 25 C 2.090758 7.714269 5.337646 8.011791 0.000000 26 C 8.962176 3.032469 11.089388 1.400410 9.214415 27 C 7.904795 3.763398 9.719278 1.400180 7.717751 28 C 9.991550 4.412566 12.187470 2.421604 10.032112 29 C 9.051588 4.946524 10.949362 2.421763 8.671701 30 C 10.032882 5.208667 12.125531 2.794253 9.787051 31 C 11.264308 6.620030 13.397111 4.229572 10.866841 32 H 4.832392 4.221649 4.844482 5.693784 5.970312 33 H 3.239836 3.839541 6.111257 4.610087 3.884121 34 H 2.644987 4.512837 5.148846 5.949062 4.135966 35 H 6.342229 4.879178 5.738623 4.915893 6.512692 36 H 6.020569 5.792041 4.340025 6.411941 6.495211 37 H 6.910539 4.657967 5.956816 5.393572 7.551827 38 H 3.706193 5.655089 5.089518 5.584807 3.186869 39 H 4.601328 7.259743 3.369525 7.387664 4.190732 40 H 4.716422 8.514375 2.161245 9.971967 6.020268 41 H 5.589498 9.419025 2.144021 9.810786 5.315655 42 H 1.080335 6.930138 4.875668 8.206669 3.150129 43 H 7.622449 1.079864 9.812703 2.942945 8.518591 44 H 3.134926 8.552283 5.900717 8.602947 1.080376 45 H 9.178623 2.745574 11.343457 2.162023 9.655641 46 H 7.215281 4.024590 8.804383 2.146265 6.909365 47 H 10.891830 5.076195 13.183336 3.404404 10.994629 48 H 9.318805 5.884799 11.090356 3.404816 8.700780 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408076 1.399810 1.399257 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435320 32 H 6.804438 6.147606 8.073926 7.526058 8.390385 33 H 5.750852 4.818727 6.824207 6.056639 6.956113 34 H 7.015366 6.353370 8.221912 7.662978 8.507995 35 H 6.210143 4.757934 7.160891 5.938373 7.045200 36 H 7.669199 6.419489 8.737476 7.657855 8.733883 37 H 6.493532 5.652960 7.607522 6.899611 7.786008 38 H 6.944167 5.172084 7.784628 6.247485 7.483208 39 H 8.780662 6.968227 9.661190 8.040836 9.333633 40 H 11.149543 10.204525 12.379698 11.531994 12.556095 41 H 11.192504 9.447387 12.121006 10.522476 11.817608 42 H 9.263658 8.440766 10.375389 9.645332 10.549558 43 H 2.930441 4.299421 4.259049 5.300305 5.283875 44 H 9.809189 8.158464 10.519543 8.993190 10.147628 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270140 3.313887 0.000000 34 H 9.872094 2.594753 1.778499 0.000000 35 H 8.294535 3.058488 4.278964 4.728823 0.000000 36 H 10.021390 2.493463 4.742643 4.532195 1.775994 37 H 9.104937 2.475114 4.897098 4.856675 1.774472 38 H 8.649743 4.034889 2.569635 3.478565 3.478442 39 H 10.483967 4.302096 4.508537 4.618770 3.515550 40 H 13.915331 4.512826 6.141364 4.679018 6.467944 41 H 12.962929 5.792878 6.572439 6.160345 5.545505 42 H 11.829324 4.755458 3.633472 2.541232 6.740818 43 H 6.623982 5.157242 4.670354 5.287192 5.937283 44 H 11.132124 6.907456 4.774197 5.187607 7.119983 45 H 4.583850 6.829572 6.007242 7.069139 6.643108 46 H 4.598122 5.586610 4.273099 5.818227 3.954984 47 H 2.675285 8.948479 7.739491 9.080389 8.161415 48 H 2.675749 8.057721 6.506911 8.166045 6.183200 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977556 4.813987 0.000000 39 H 3.143436 4.684451 2.397744 0.000000 40 H 4.979172 6.186083 6.023265 4.948233 0.000000 41 H 4.515214 6.282282 4.737422 2.494679 4.297680 42 H 6.246841 7.042591 4.523122 5.258030 4.312476 43 H 6.830859 5.624797 6.643543 8.317714 9.353736 44 H 7.182712 8.308132 3.710951 4.566086 6.818806 45 H 7.950140 6.656960 7.497083 9.292705 11.200905 46 H 5.626318 5.096714 4.213128 5.940954 9.436950 47 H 9.706087 8.494183 8.831139 10.722213 13.289937 48 H 7.927353 7.346615 6.302272 8.005916 11.860405 41 42 43 44 45 41 H 0.000000 42 H 6.046233 0.000000 43 H 10.462239 7.600880 0.000000 44 H 5.546834 4.165933 9.359576 0.000000 45 H 11.636235 9.358096 2.296354 10.332078 0.000000 46 H 8.423873 7.820441 4.765323 7.320202 4.294493 47 H 13.174215 11.229107 4.716385 11.492198 2.455402 48 H 10.457921 10.006243 6.316244 8.899018 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627590 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2704141316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282860310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3138 2858. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003142 -0.000002140 2 9 0.000000348 -0.000002119 -0.000000394 3 9 -0.000000338 0.000001768 0.000000281 4 8 -0.000000237 0.000001686 0.000000535 5 7 -0.000000351 -0.000000814 0.000002713 6 7 -0.000000063 -0.000000724 -0.000001434 7 7 0.000000232 0.000000572 0.000003545 8 7 0.000000318 -0.000000882 0.000005214 9 7 -0.000000488 0.000001710 -0.000000262 10 6 0.000000000 0.000000166 0.000000277 11 6 -0.000000010 -0.000000379 -0.000001757 12 6 0.000000383 -0.000001294 0.000001453 13 6 -0.000000035 0.000000608 0.000000211 14 6 -0.000000212 0.000001096 -0.000002797 15 6 0.000000331 -0.000001001 -0.000001631 16 6 0.000000110 -0.000000455 -0.000000004 17 6 -0.000000327 0.000002111 0.000000404 18 6 0.000000173 -0.000001430 -0.000001622 19 6 -0.000000133 -0.000000187 -0.000000213 20 6 -0.000000504 0.000002559 0.000000508 21 6 0.000000350 -0.000001478 0.000004029 22 6 0.000000380 -0.000002730 -0.000001771 23 6 -0.000000051 0.000001385 0.000000401 24 6 0.000000223 -0.000000692 -0.000001290 25 6 0.000000042 0.000000467 0.000004968 26 6 0.000000216 -0.000001726 -0.000001835 27 6 -0.000000238 0.000001037 -0.000000602 28 6 -0.000000028 -0.000000946 -0.000001342 29 6 -0.000000320 0.000001437 -0.000000505 30 6 -0.000000207 0.000000547 -0.000000776 31 6 0.000000297 0.000001464 -0.000000821 32 1 0.000000155 -0.000001298 -0.000001957 33 1 0.000000218 -0.000001318 0.000001487 34 1 0.000000316 -0.000002302 0.000000921 35 1 -0.000000417 0.000001985 -0.000002463 36 1 -0.000000323 0.000001522 -0.000002790 37 1 -0.000000114 0.000000646 -0.000004043 38 1 -0.000000188 0.000001646 0.000001673 39 1 -0.000000489 0.000003070 0.000000630 40 1 0.000000224 -0.000001108 -0.000000257 41 1 -0.000000581 0.000003819 0.000000777 42 1 0.000000413 -0.000002610 0.000003255 43 1 0.000000613 -0.000003903 -0.000002063 44 1 -0.000000157 0.000001462 0.000005889 45 1 0.000000393 -0.000002739 -0.000002289 46 1 -0.000000250 0.000001457 -0.000000391 47 1 0.000000273 -0.000001590 -0.000001780 48 1 -0.000000416 0.000002646 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000070 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 110 201 DE= 3.14D-11 DEPred=-3.39D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00300 0.00331 0.00421 0.00429 0.00499 Eigenvalues --- 0.00696 0.01104 0.01267 0.01509 0.01628 Eigenvalues --- 0.01858 0.01959 0.02020 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02197 0.02205 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02290 0.02320 0.02441 0.02507 Eigenvalues --- 0.02554 0.02777 0.03734 0.04154 0.04580 Eigenvalues --- 0.05002 0.05287 0.05498 0.05620 0.05664 Eigenvalues --- 0.05749 0.06000 0.06598 0.07005 0.07152 Eigenvalues --- 0.07900 0.08678 0.09078 0.09351 0.12667 Eigenvalues --- 0.14617 0.15363 0.15441 0.15906 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16040 0.16168 0.16179 0.16442 0.17236 Eigenvalues --- 0.18224 0.19911 0.22031 0.22131 0.22556 Eigenvalues --- 0.23001 0.23090 0.23288 0.24104 0.24264 Eigenvalues --- 0.24606 0.24887 0.24967 0.25219 0.25325 Eigenvalues --- 0.25942 0.25962 0.26772 0.27604 0.28408 Eigenvalues --- 0.29230 0.29721 0.30844 0.31397 0.32300 Eigenvalues --- 0.33082 0.33789 0.34287 0.34526 0.34540 Eigenvalues --- 0.34664 0.34758 0.34821 0.35309 0.35463 Eigenvalues --- 0.35500 0.35535 0.35610 0.35682 0.35731 Eigenvalues --- 0.35783 0.36053 0.36212 0.36370 0.36586 Eigenvalues --- 0.36726 0.40943 0.42179 0.42755 0.43165 Eigenvalues --- 0.43633 0.44347 0.45016 0.46094 0.46775 Eigenvalues --- 0.46961 0.47654 0.47693 0.47919 0.48546 Eigenvalues --- 0.48695 0.49443 0.49821 0.50922 0.52388 Eigenvalues --- 0.52664 0.53697 0.55292 0.56513 0.61375 Eigenvalues --- 0.65683 0.66009 1.29225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.39338811D-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: 0.73265 0.26735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 0.00000 2.49810 R13 2.50058 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0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 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0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 -0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D3 -0.00539 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 -0.00000 -0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 0.00000 -0.00000 0.00000 0.00000 -2.84102 D6 -0.75540 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -2.99693 D43 1.20217 0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 -0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 0.00000 -0.00000 0.00000 0.00000 -3.06856 D49 0.06725 0.00000 -0.00000 0.00000 0.00000 0.06725 D50 1.15202 -0.00000 -0.00000 0.00000 0.00000 1.15202 D51 -1.99536 -0.00000 -0.00000 0.00000 0.00000 -1.99535 D52 -0.96663 0.00000 -0.00000 0.00000 0.00000 -0.96662 D53 2.16918 0.00000 -0.00000 0.00000 0.00000 2.16918 D54 1.11851 -0.00000 -0.00000 -0.00001 -0.00002 1.11849 D55 -0.98367 -0.00000 -0.00000 -0.00001 -0.00002 -0.98368 D56 -3.07177 -0.00000 -0.00000 -0.00001 -0.00002 -3.07179 D57 -1.07164 0.00000 -0.00000 -0.00001 -0.00001 -1.07165 D58 3.10937 0.00000 -0.00000 -0.00001 -0.00001 3.10936 D59 1.02126 -0.00000 -0.00000 -0.00001 -0.00001 1.02125 D60 -3.12377 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00163 D79 0.00294 -0.00000 -0.00000 0.00000 0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 0.00000 0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92713 0.00000 0.00000 0.00004 0.00004 -2.92709 D90 0.21613 -0.00000 0.00000 0.00004 0.00004 0.21617 D91 0.22931 0.00000 0.00000 0.00004 0.00005 0.22936 D92 -2.91061 0.00000 0.00000 0.00005 0.00005 -2.91056 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00001 0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00001 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 -0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 -0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.640306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705540 2.595688 2 9 0 -3.549865 -0.990128 1.769170 3 9 0 -6.992507 -0.954770 -1.395893 4 8 0 -0.814894 0.233592 -1.268209 5 7 0 -2.115210 2.018405 0.699892 6 7 0 1.554678 -1.054370 0.250364 7 7 0 -1.846359 2.725112 -0.422557 8 7 0 -3.654792 3.571702 0.625244 9 7 0 8.629470 0.996636 -1.668677 10 6 0 -1.513364 -0.223584 -0.136422 11 6 0 -0.879283 -1.582882 0.286749 12 6 0 -1.363348 0.816521 1.001551 13 6 0 -2.998600 -0.432833 -0.467602 14 6 0 -0.818258 -2.562420 -0.889771 15 6 0 0.488377 -1.411245 0.896980 16 6 0 -3.943183 -0.800830 0.488947 17 6 0 -3.470802 -0.251724 -1.767521 18 6 0 2.657450 -0.985974 1.075779 19 6 0 -5.286571 -0.982315 0.210842 20 6 0 -4.810219 -0.423495 -2.099741 21 6 0 -3.199266 2.529236 1.301074 22 6 0 2.415493 -1.303194 2.383780 23 6 0 -5.696059 -0.785855 -1.098640 24 6 0 3.952189 -0.574306 0.499655 25 6 0 -2.796586 3.644123 -0.421177 26 6 0 5.150544 -0.725518 1.208335 27 6 0 3.987683 -0.017244 -0.784450 28 6 0 6.355410 -0.321158 0.656527 29 6 0 5.187284 0.388606 -1.347580 30 6 0 6.376822 0.239189 -0.626057 31 6 0 7.622627 0.657853 -1.202977 32 1 0 -1.531815 -1.999890 1.058746 33 1 0 -0.308644 1.079684 1.102035 34 1 0 -1.729314 0.428589 1.951053 35 1 0 -0.158123 -2.178147 -1.668073 36 1 0 -1.813820 -2.714006 -1.313561 37 1 0 -0.436533 -3.528290 -0.550777 38 1 0 -1.009711 1.181064 -1.368038 39 1 0 -2.757250 0.025033 -2.533757 40 1 0 -5.983816 -1.264670 0.989161 41 1 0 -5.164373 -0.280488 -3.113272 42 1 0 -3.607930 2.119689 2.213427 43 1 0 3.100205 -1.310088 3.218783 44 1 0 -2.865105 4.390457 -1.199317 45 1 0 5.151560 -1.173629 2.195728 46 1 0 3.060948 0.095235 -1.334427 47 1 0 7.278858 -0.442952 1.210984 48 1 0 5.206596 0.821637 -2.341222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601455 4.266525 6.292171 0.000000 5 N 5.072910 3.500408 6.084415 2.958007 0.000000 6 N 2.560173 5.326092 8.704852 3.095122 4.807505 7 N 5.961445 4.637737 6.400917 2.826078 1.353370 8 N 7.157597 4.704240 5.976143 4.774219 2.188291 9 N 9.348760 12.810239 15.745747 9.483597 11.049991 10 C 3.851412 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111420 6.371602 2.391991 3.829814 12 C 3.662641 2.938380 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921319 4.123560 6.400160 2.821508 5.019270 15 C 1.745436 4.152765 7.837682 3.015302 4.310453 16 C 5.233187 1.352592 3.588132 3.734143 3.366611 17 C 6.249749 3.613817 3.610372 2.745668 3.616523 18 C 2.534640 6.245924 9.961516 4.363346 5.652068 19 C 6.540927 2.333366 2.343623 4.864352 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589542 21 C 5.940799 3.567626 5.813828 4.190038 1.340725 22 C 1.715843 6.005103 10.144841 5.112155 5.864791 23 C 7.495836 3.587786 1.340772 4.989369 4.890917 24 C 3.982047 7.620065 11.114145 5.148118 6.601180 25 C 7.097663 5.180862 6.301241 4.034388 2.089026 26 C 4.706723 8.722481 12.421282 6.529901 7.783239 27 C 4.968614 8.017612 11.037091 4.833392 6.602457 28 C 6.080643 9.989993 13.519644 7.444837 8.787880 29 C 6.287030 9.378316 12.253746 6.004703 7.757242 30 C 6.760104 10.285303 13.444595 7.220330 8.777150 31 C 8.191296 11.677931 14.705098 8.448432 10.014864 32 H 2.775942 2.365766 6.077556 3.304109 4.076250 33 H 3.336559 3.903166 7.419748 2.567141 2.075234 34 H 3.342416 2.315221 6.388813 3.352288 2.059571 35 H 4.387234 4.972921 6.948348 2.531349 5.200817 36 H 4.788419 3.935586 5.469962 3.112594 5.151751 37 H 3.828416 4.638670 7.093520 3.848328 5.928572 38 H 5.213352 4.583507 6.352670 0.972432 2.489900 39 H 6.456331 4.491545 4.493568 2.327629 3.852563 40 H 6.947511 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597329 4.752526 5.396529 42 H 5.819458 3.141926 5.825363 4.845638 2.128205 43 H 2.452852 6.813749 11.103347 6.151751 6.680137 44 H 8.044372 6.183163 6.756148 4.635476 3.129851 45 H 4.440706 8.713806 12.665939 7.041143 8.076667 46 H 4.896768 7.383305 10.108326 3.878876 5.884697 47 H 6.781883 10.856897 14.516529 8.491933 9.724608 48 H 7.107952 9.841414 12.363955 6.144549 8.018072 6 7 8 9 10 6 N 0.000000 7 N 5.128777 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611966 10.690344 12.759159 0.000000 10 C 3.201982 2.981202 4.423804 10.330238 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546744 2.429836 3.603241 10.344998 1.548969 13 C 4.651250 3.361890 4.202523 11.777010 1.536031 14 C 3.033966 5.406780 6.925940 10.125865 2.553598 15 C 1.297101 4.929667 6.486097 8.868928 2.546650 16 C 5.508873 4.202353 4.384152 12.882462 2.574553 17 C 5.474628 3.648190 4.514173 12.164899 2.548105 18 C 1.379164 6.025070 7.798704 6.864970 4.409802 19 C 6.841743 5.097182 4.855256 14.181151 3.864371 20 C 6.814170 4.638009 4.972138 13.521384 3.842375 21 C 6.045345 2.199915 1.323248 12.291756 3.533649 22 C 2.313953 6.501243 7.981568 7.766925 4.790918 23 C 7.380047 5.253966 5.111443 14.447248 4.328620 24 C 2.457777 6.734968 8.664370 5.389479 5.513608 25 C 6.438967 1.321936 1.355270 11.794923 4.084960 26 C 3.735787 7.970151 9.815296 4.831764 6.816742 27 C 2.840067 6.456588 8.560093 4.832805 5.542926 28 C 4.873355 8.815509 10.740553 3.509203 7.909228 29 C 4.222727 7.469073 9.602418 3.510192 6.836692 30 C 5.068972 8.593133 10.644467 2.595228 7.918897 31 C 6.470233 9.723390 11.790381 1.159907 9.240173 32 H 3.327751 4.961737 5.978093 10.939365 2.141035 33 H 2.958293 2.719629 4.199308 9.358078 2.164170 34 H 3.984484 3.304806 3.917193 10.987699 2.197616 35 H 2.806593 5.333235 7.109625 9.343503 2.828949 36 H 4.067804 5.511710 6.830686 11.088610 2.770944 37 H 3.275215 6.411637 7.883534 10.193972 3.500334 38 H 3.767291 1.994491 4.084700 9.645632 1.934833 39 H 5.244918 3.546451 4.833605 11.460793 2.712246 40 H 7.577528 5.918602 5.380268 15.024171 4.726070 41 H 7.553713 5.223293 5.576262 13.927958 4.711129 42 H 6.370305 3.227705 2.152409 12.887433 3.924274 43 H 3.356420 7.349197 8.728591 7.731819 5.807143 44 H 7.161159 2.101088 2.150113 11.994314 4.924055 45 H 4.090993 8.427721 10.126027 5.633785 7.124796 46 H 2.470223 5.641758 7.811997 5.650901 4.739324 47 H 5.836339 9.796667 11.662128 3.491277 8.897572 48 H 4.855123 7.553057 9.740994 3.492708 7.149230 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168591 3.087739 1.393788 3.843074 4.491973 17 C 3.564825 3.640092 1.394835 3.625707 4.911125 18 C 3.672512 4.406962 5.888878 4.292914 2.217589 19 C 4.448666 4.387791 2.448884 4.865584 5.831363 20 C 4.742549 4.799643 2.438428 4.687726 6.166937 21 C 4.829150 2.528576 3.455768 6.032740 5.411967 22 C 3.915522 4.547900 6.180640 4.770633 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517358 7.019193 5.351661 3.585572 25 C 5.612379 3.474717 4.082222 6.531044 6.171326 26 C 6.159806 6.697121 8.324841 6.588085 4.722601 27 C 5.223605 5.702499 7.005801 5.439309 4.124995 28 C 7.353194 7.809775 9.421976 7.673057 5.972285 29 C 6.584910 6.972252 8.273924 6.707062 5.509740 30 C 7.536858 7.930489 9.400811 7.725784 6.302171 31 C 8.917548 9.253803 10.702375 9.039735 7.719359 32 H 1.093468 2.822024 2.633793 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182334 2.623360 34 H 2.745628 1.089025 2.864093 4.224504 3.068259 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245855 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224086 2.423407 2.714982 3.778765 3.754283 39 H 3.750654 3.881729 2.129997 3.627298 4.936289 40 H 5.162450 5.067566 3.424270 5.647789 6.474508 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986646 2.864444 3.751609 6.271703 5.565991 43 H 4.950511 5.418661 7.180141 5.814026 3.496090 44 H 6.467817 4.457815 4.880302 7.254508 7.021399 45 H 6.338987 6.915980 8.606231 6.862053 4.846492 46 H 4.579270 5.054844 6.143970 4.723250 3.723813 47 H 8.289084 8.736009 10.413640 8.629519 6.866354 48 H 7.051657 7.371453 8.509370 7.060978 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795509 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507464 4.150149 6.834367 4.228054 4.783234 22 C 6.653986 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634191 1.386008 1.384998 24 C 7.898628 7.768201 1.475717 9.252274 9.141083 25 C 4.679809 4.176701 7.309253 5.291824 4.839195 26 C 9.122448 9.132787 2.510165 10.487817 10.500066 27 C 8.070575 7.526646 2.483628 9.377300 8.904948 28 C 10.311119 10.121031 3.780564 11.669254 11.501250 29 C 9.388984 8.691882 3.763270 10.677535 10.058594 30 C 10.432036 9.925706 4.269777 11.757007 11.303131 31 C 11.779573 11.144964 5.705075 13.089555 12.511961 32 H 2.752656 3.847537 4.310249 3.981532 4.817572 33 H 4.137884 4.472834 3.614602 5.461303 5.724954 34 H 2.924114 4.162139 4.691565 4.203935 5.160132 35 H 4.569072 3.833385 4.108217 5.591182 4.990705 36 H 3.382819 3.002416 5.356052 4.169240 3.852652 37 H 4.562528 4.628514 4.322243 5.530364 5.582846 38 H 3.997694 2.875663 4.910841 5.046247 4.189733 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408176 4.635769 7.084798 4.055936 5.149438 43 H 7.571041 8.316339 2.212137 8.915893 9.573273 44 H 5.564346 4.715884 8.036211 6.059598 5.269569 45 H 9.261017 9.534274 2.740454 10.626898 10.874318 46 H 7.292838 6.555281 2.672249 8.557456 7.925280 47 H 11.250938 11.156310 4.655165 12.616704 12.534235 48 H 9.713944 8.762332 4.630496 10.948691 10.096794 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836935 2.538235 9.782024 0.000000 25 C 2.090758 7.714240 5.337659 8.011806 0.000000 26 C 8.962217 3.032471 11.089390 1.400410 9.214442 27 C 7.904821 3.763393 9.719276 1.400180 7.717764 28 C 9.991597 4.412566 12.187471 2.421603 10.032145 29 C 9.051622 4.946519 10.949359 2.421763 8.671724 30 C 10.032926 5.208664 12.125531 2.794252 9.787082 31 C 11.264356 6.620028 13.397111 4.229573 10.866878 32 H 4.832400 4.221651 4.844494 5.693783 5.970318 33 H 3.239832 3.839519 6.111255 4.610124 3.884118 34 H 2.644986 4.512843 5.148842 5.949103 4.135965 35 H 6.342226 4.879196 5.738594 4.915895 6.512685 36 H 6.020578 5.792047 4.340015 6.411936 6.495227 37 H 6.910547 4.657975 5.956821 5.393544 7.551832 38 H 3.706194 5.655059 5.089519 5.584805 3.186868 39 H 4.601341 7.259727 3.369525 7.387650 4.190747 40 H 4.716432 8.514390 2.161245 9.971981 6.020276 41 H 5.589511 9.419017 2.144021 9.810773 5.315671 42 H 1.080335 6.930135 4.875681 8.206706 3.150129 43 H 7.622424 1.079864 9.812706 2.942942 8.518548 44 H 3.134926 8.552249 5.900732 8.602957 1.080376 45 H 9.178666 2.745580 11.343459 2.162023 9.655669 46 H 7.215297 4.024584 8.804379 2.146265 6.909367 47 H 10.891882 5.076197 13.183338 3.404404 10.994667 48 H 9.318837 5.884794 11.090352 3.404816 8.700800 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804433 6.147610 8.073923 7.526061 8.390385 33 H 5.750894 4.818766 6.824255 6.056684 6.956162 34 H 7.015414 6.353408 8.221963 7.663021 8.508044 35 H 6.210137 4.757940 7.160886 5.938376 7.045198 36 H 7.669186 6.419495 8.737464 7.657859 8.733879 37 H 6.493492 5.652940 7.607481 6.899586 7.785973 38 H 6.944170 5.172085 7.784635 6.247491 7.483217 39 H 8.780648 6.968212 9.661176 8.040822 9.333619 40 H 11.149560 10.204535 12.379715 11.532005 12.556109 41 H 11.192491 9.447371 12.120991 10.522459 11.817592 42 H 9.263707 8.440799 10.375443 9.645372 10.549608 43 H 2.930446 4.299411 4.259049 5.300295 5.283869 44 H 9.809211 8.158471 10.519571 8.993206 10.147653 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270193 3.313879 0.000000 34 H 9.872146 2.594749 1.778499 0.000000 35 H 8.294533 3.058488 4.278974 4.728825 0.000000 36 H 10.021387 2.493458 4.742651 4.532190 1.775994 37 H 9.104901 2.475120 4.897099 4.856679 1.774472 38 H 8.649755 4.034890 2.569636 3.478565 3.478437 39 H 10.483954 4.302102 4.508541 4.618770 3.515518 40 H 13.915346 4.512838 6.141360 4.679011 6.467923 41 H 12.962912 5.792888 6.572441 6.160342 5.545471 42 H 11.829378 4.755468 3.633468 2.541232 6.740817 43 H 6.623976 5.157246 4.670320 5.287190 5.937305 44 H 11.132155 6.907463 4.774194 5.187606 7.119975 45 H 4.583851 6.829563 6.007280 7.069186 6.643098 46 H 4.598123 5.586618 4.273130 5.818257 3.954998 47 H 2.675286 8.948473 7.739540 9.080443 8.161407 48 H 2.675750 8.057727 6.506956 8.166085 6.183206 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143449 4.684447 2.397750 0.000000 40 H 4.979153 6.186092 6.023265 4.948233 0.000000 41 H 4.515216 6.282282 4.737425 2.494678 4.297680 42 H 6.246846 7.042603 4.523124 5.258042 4.312488 43 H 6.830868 5.624813 6.643506 8.317694 9.353753 44 H 7.182732 8.308136 3.710950 4.566102 6.818816 45 H 7.950119 6.656914 7.497084 9.292690 11.200923 46 H 5.626334 5.096707 4.213125 5.940939 9.436957 47 H 9.706070 8.494138 8.831147 10.722199 13.289956 48 H 7.927364 7.346596 6.302281 8.005903 11.860415 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462229 7.600867 0.000000 44 H 5.546853 4.165933 9.359527 0.000000 45 H 11.636221 9.358147 2.296371 10.332101 0.000000 46 H 8.423857 7.820462 4.765312 7.320198 4.294493 47 H 13.174201 11.229166 4.716389 11.492231 2.455403 48 H 10.457903 10.006279 6.316232 8.899032 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697295465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276014750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000519 -0.000003269 -0.000002017 2 9 0.000000309 -0.000002062 -0.000000522 3 9 -0.000000301 0.000001770 0.000000325 4 8 -0.000000220 0.000001487 0.000000540 5 7 0.000000542 -0.000000913 0.000002838 6 7 0.000000206 -0.000000002 -0.000001439 7 7 -0.000000270 0.000000441 0.000003897 8 7 0.000000123 -0.000000538 0.000004849 9 7 -0.000000288 0.000001791 -0.000000332 10 6 -0.000000071 0.000000180 -0.000000020 11 6 0.000000034 -0.000000401 -0.000001642 12 6 0.000000134 -0.000001020 0.000001392 13 6 -0.000000160 0.000000563 0.000000113 14 6 -0.000000201 0.000001008 -0.000002777 15 6 0.000000104 -0.000001238 -0.000001643 16 6 0.000000133 -0.000000584 0.000000036 17 6 -0.000000312 0.000002132 0.000000529 18 6 0.000000178 -0.000001417 -0.000001564 19 6 0.000000162 -0.000000182 0.000000088 20 6 -0.000000339 0.000002599 0.000000510 21 6 0.000000347 -0.000001474 0.000003664 22 6 0.000000482 -0.000002976 -0.000002051 23 6 -0.000000292 0.000001420 0.000000093 24 6 -0.000000031 -0.000000671 -0.000001364 25 6 -0.000000066 0.000000544 0.000005106 26 6 0.000000177 -0.000001537 -0.000001729 27 6 -0.000000146 0.000000736 -0.000000608 28 6 0.000000192 -0.000000943 -0.000001405 29 6 -0.000000338 0.000001488 -0.000000496 30 6 -0.000000231 0.000000547 -0.000000747 31 6 -0.000000067 0.000001337 -0.000000658 32 1 0.000000121 -0.000001235 -0.000001983 33 1 0.000000300 -0.000001378 0.000001467 34 1 0.000000390 -0.000002385 0.000001001 35 1 -0.000000337 0.000001990 -0.000002484 36 1 -0.000000302 0.000001587 -0.000002779 37 1 -0.000000169 0.000000653 -0.000004019 38 1 -0.000000296 0.000001582 0.000001753 39 1 -0.000000481 0.000003057 0.000000679 40 1 0.000000125 -0.000001101 -0.000000248 41 1 -0.000000595 0.000003789 0.000000773 42 1 0.000000478 -0.000002660 0.000003432 43 1 0.000000567 -0.000003991 -0.000002073 44 1 -0.000000141 0.000001433 0.000005930 45 1 0.000000413 -0.000002719 -0.000002278 46 1 -0.000000214 0.000001477 -0.000000378 47 1 0.000000233 -0.000001569 -0.000001811 48 1 -0.000000402 0.000002653 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000060 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 110 202 DE= -4.59D-11 DEPred=-2.64D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00281 0.00329 0.00427 0.00476 0.00510 Eigenvalues --- 0.00722 0.01104 0.01287 0.01509 0.01633 Eigenvalues --- 0.01859 0.01957 0.02016 0.02100 0.02127 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02290 0.02320 0.02433 0.02505 Eigenvalues --- 0.02554 0.02780 0.03747 0.04158 0.04594 Eigenvalues --- 0.05004 0.05288 0.05501 0.05620 0.05662 Eigenvalues --- 0.05744 0.06000 0.06606 0.07037 0.07197 Eigenvalues --- 0.07897 0.08650 0.09073 0.09353 0.12669 Eigenvalues --- 0.14622 0.15368 0.15427 0.15906 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16040 0.16165 0.16179 0.16458 0.17235 Eigenvalues --- 0.18228 0.19888 0.22029 0.22131 0.22558 Eigenvalues --- 0.23002 0.23091 0.23291 0.24098 0.24273 Eigenvalues --- 0.24606 0.24901 0.24967 0.25213 0.25321 Eigenvalues --- 0.25940 0.25961 0.26770 0.27601 0.28394 Eigenvalues --- 0.29232 0.29712 0.30805 0.31439 0.32303 Eigenvalues --- 0.33114 0.33776 0.34233 0.34527 0.34540 Eigenvalues --- 0.34665 0.34745 0.34823 0.35297 0.35470 Eigenvalues --- 0.35500 0.35529 0.35597 0.35676 0.35726 Eigenvalues --- 0.35808 0.36042 0.36096 0.36368 0.36545 Eigenvalues --- 0.36685 0.40943 0.42173 0.42756 0.43166 Eigenvalues --- 0.43667 0.44312 0.44904 0.46094 0.46763 Eigenvalues --- 0.47001 0.47641 0.47689 0.47922 0.48551 Eigenvalues --- 0.48675 0.49454 0.49805 0.50894 0.52425 Eigenvalues --- 0.52682 0.53674 0.55315 0.56541 0.61464 Eigenvalues --- 0.65795 0.66008 1.29227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.90053084D-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= 2.80703316D-03 Quartic linear search produced a step of -0.17742. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 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2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 -0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 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D118 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-2.333321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705540 2.595681 2 9 0 -3.549858 -0.990138 1.769167 3 9 0 -6.992508 -0.954773 -1.395886 4 8 0 -0.814898 0.233606 -1.268211 5 7 0 -2.115220 2.018407 0.699897 6 7 0 1.554682 -1.054360 0.250360 7 7 0 -1.846385 2.725111 -0.422557 8 7 0 -3.654811 3.571696 0.625260 9 7 0 8.629488 0.996605 -1.668673 10 6 0 -1.513365 -0.223576 -0.136425 11 6 0 -0.879280 -1.582875 0.286741 12 6 0 -1.363351 0.816526 1.001551 13 6 0 -2.998601 -0.432830 -0.467603 14 6 0 -0.818253 -2.562407 -0.889784 15 6 0 0.488380 -1.411238 0.896973 16 6 0 -3.943180 -0.800834 0.488946 17 6 0 -3.470807 -0.251715 -1.767520 18 6 0 2.657453 -0.985970 1.075776 19 6 0 -5.286569 -0.982322 0.210844 20 6 0 -4.810224 -0.423488 -2.099738 21 6 0 -3.199272 2.529234 1.301088 22 6 0 2.415494 -1.303195 2.383776 23 6 0 -5.696060 -0.785856 -1.098636 24 6 0 3.952194 -0.574305 0.499655 25 6 0 -2.796616 3.644118 -0.421169 26 6 0 5.150544 -0.725493 1.208350 27 6 0 3.987696 -0.017273 -0.784463 28 6 0 6.355413 -0.321140 0.656543 29 6 0 5.187300 0.388570 -1.347591 30 6 0 6.376833 0.239175 -0.626055 31 6 0 7.622642 0.657831 -1.202974 32 1 0 -1.531810 -1.999887 1.058735 33 1 0 -0.308647 1.079694 1.102032 34 1 0 -1.729312 0.428589 1.951053 35 1 0 -0.158124 -2.178125 -1.668088 36 1 0 -1.813815 -2.713999 -1.313570 37 1 0 -0.436518 -3.528276 -0.550796 38 1 0 -1.009723 1.181076 -1.368039 39 1 0 -2.757257 0.025048 -2.533757 40 1 0 -5.983810 -1.264683 0.989163 41 1 0 -5.164381 -0.280477 -3.113267 42 1 0 -3.607924 2.119688 2.213447 43 1 0 3.100204 -1.310097 3.218780 44 1 0 -2.865147 4.390449 -1.199312 45 1 0 5.151554 -1.173580 2.195754 46 1 0 3.060967 0.095187 -1.334451 47 1 0 7.278856 -0.442915 1.211012 48 1 0 5.206619 0.821576 -2.341244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752899 4.676608 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072913 3.500409 6.084410 2.958007 0.000000 6 N 2.560173 5.326089 8.704856 3.095129 4.807511 7 N 5.961453 4.637732 6.400899 2.826075 1.353369 8 N 7.157598 4.704240 5.976135 4.774221 2.188291 9 N 9.348761 12.810245 15.745764 9.483615 11.050021 10 C 3.851412 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371602 2.391991 3.829814 12 C 3.662643 2.938381 6.369664 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855167 14 C 3.921319 4.123557 6.400161 2.821507 5.019269 15 C 1.745436 4.152760 7.837682 3.015305 4.310457 16 C 5.233181 1.352592 3.588132 3.734143 3.366609 17 C 6.249749 3.613817 3.610372 2.745669 3.616519 18 C 2.534640 6.245920 9.961518 4.363354 5.652077 19 C 6.540921 2.333366 2.343623 4.864353 4.393290 20 C 7.397919 4.108289 2.353728 4.133502 4.589537 21 C 5.940798 3.567631 5.813830 4.190042 1.340725 22 C 1.715843 6.005096 10.144839 5.112162 5.864798 23 C 7.495831 3.587786 1.340772 4.989369 4.890913 24 C 3.982047 7.620063 11.114151 5.148130 6.601195 25 C 7.097669 5.180857 6.301221 4.034388 2.089026 26 C 4.706721 8.722473 12.421285 6.529909 7.783241 27 C 4.968616 8.017619 11.037103 4.833411 6.602493 28 C 6.080642 9.989989 13.519651 7.444849 8.787888 29 C 6.287032 9.378324 12.253760 6.004723 7.757280 30 C 6.760105 10.285305 13.444607 7.220346 8.777174 31 C 8.191297 11.677935 14.705112 8.448449 10.014891 32 H 2.775940 2.365760 6.077553 3.304109 4.076250 33 H 3.336566 3.903168 7.419747 2.567140 2.075235 34 H 3.342414 2.315223 6.388813 3.352288 2.059572 35 H 4.387238 4.972916 6.948344 2.531343 5.200814 36 H 4.788416 3.935583 5.469965 3.112598 5.151753 37 H 3.828413 4.638670 7.093525 3.848325 5.928571 38 H 5.213358 4.583505 6.352665 0.972432 2.489901 39 H 6.456333 4.491545 4.493568 2.327630 3.852559 40 H 6.947502 2.570585 2.608060 5.835946 5.082159 41 H 8.350634 5.191191 2.597330 4.752527 5.396523 42 H 5.819452 3.141938 5.825377 4.845643 2.128205 43 H 2.452851 6.813741 11.103344 6.151758 6.680146 44 H 8.044379 6.183156 6.756120 4.635474 3.129852 45 H 4.440703 8.713794 12.665939 7.041149 8.076656 46 H 4.896772 7.383318 10.108341 3.878901 5.884748 47 H 6.781881 10.856889 14.516534 8.491942 9.724609 48 H 7.107955 9.841427 12.363973 6.144573 8.018122 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690391 12.759201 0.000000 10 C 3.201986 2.981197 4.423805 10.330252 0.000000 11 C 2.490948 4.471816 5.864109 10.044602 1.558469 12 C 3.546748 2.429837 3.603241 10.345016 1.548969 13 C 4.651253 3.361878 4.202522 11.777024 1.536031 14 C 3.033966 5.406774 6.925940 10.125860 2.553597 15 C 1.297101 4.929673 6.486100 8.868929 2.546651 16 C 5.508874 4.202343 4.384149 12.882473 2.574552 17 C 5.474634 3.648173 4.514170 12.164917 2.548105 18 C 1.379164 6.025088 7.798715 6.864970 4.409807 19 C 6.841744 5.097168 4.855251 14.181163 3.864370 20 C 6.814176 4.637990 4.972132 13.521403 3.842375 21 C 6.045350 2.199915 1.323249 12.291786 3.533651 22 C 2.313953 6.501260 7.981576 7.766926 4.790921 23 C 7.380050 5.253948 5.111437 14.447264 4.328619 24 C 2.457777 6.734995 8.664389 5.389479 5.513615 25 C 6.438979 1.321936 1.355270 11.794976 4.084957 26 C 3.735789 7.970166 9.815299 4.831764 6.816745 27 C 2.840064 6.456637 8.560136 4.832806 5.542941 28 C 4.873357 8.815531 10.740564 3.509202 7.909234 29 C 4.222726 7.469126 9.602467 3.510193 6.836707 30 C 5.068972 8.593172 10.644499 2.595228 7.918908 31 C 6.470233 9.723434 11.790419 1.159907 9.240185 32 H 3.327751 4.961733 5.978091 10.939365 2.141034 33 H 2.958298 2.719634 4.199309 9.358097 2.164170 34 H 3.984484 3.304807 3.917192 10.987711 2.197616 35 H 2.806599 5.333226 7.109621 9.343503 2.828945 36 H 4.067807 5.511705 6.830688 11.088610 2.770947 37 H 3.275208 6.411632 7.883535 10.193952 3.500334 38 H 3.767302 1.994488 4.084702 9.645662 1.934833 39 H 5.244926 3.546434 4.833601 11.460815 2.712247 40 H 7.577528 5.918590 5.380263 15.024181 4.726069 41 H 7.553720 5.223272 5.576255 13.927979 4.711129 42 H 6.370306 3.227705 2.152409 12.887453 3.924279 43 H 3.356420 7.349217 8.728601 7.731821 5.807146 44 H 7.161172 2.101088 2.150113 11.994378 4.924051 45 H 4.090997 8.427722 10.126014 5.633784 7.124796 46 H 2.470219 5.641822 7.812058 5.650902 4.739345 47 H 5.836342 9.796681 11.662130 3.491277 8.897575 48 H 4.855120 7.553123 9.741060 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168589 3.087740 1.393788 3.843073 4.491971 17 C 3.564826 3.640091 1.394835 3.625708 4.911127 18 C 3.672513 4.406968 5.888882 4.292914 2.217589 19 C 4.448665 4.387791 2.448884 4.865583 5.831361 20 C 4.742550 4.799642 2.438428 4.687728 6.166938 21 C 4.829151 2.528576 3.455772 6.032743 5.411969 22 C 3.915522 4.547904 6.180641 4.770632 2.436396 23 C 5.075025 5.074523 2.792690 5.195455 6.528465 24 C 4.940211 5.517366 7.019199 5.351659 3.585573 25 C 5.612376 3.474717 4.082212 6.531039 6.171331 26 C 6.159808 6.697120 8.324844 6.588091 4.722603 27 C 5.223604 5.702523 7.005814 5.439296 4.124995 28 C 7.353197 7.809777 9.421982 7.673062 5.972286 29 C 6.584909 6.972277 8.273938 6.707050 5.509740 30 C 7.536859 7.930503 9.400822 7.725780 6.302171 31 C 8.917549 9.253820 10.702388 9.039730 7.719360 32 H 1.093468 2.822026 2.633790 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623365 34 H 2.745629 1.089025 2.864094 4.224505 3.068258 35 H 2.166967 4.188971 3.543378 1.090504 2.754201 36 H 2.171127 4.245858 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726411 38 H 3.224087 2.423408 2.714979 3.778763 3.754289 39 H 3.750656 3.881728 2.129997 3.627300 4.936293 40 H 5.162448 5.067566 3.424270 5.647788 6.474505 41 H 5.623022 5.708149 3.422477 5.388869 7.022417 42 H 4.986649 2.864443 3.751620 6.271709 5.565991 43 H 4.950510 5.418667 7.180142 5.814024 3.496090 44 H 6.467814 4.457815 4.880289 7.254501 7.021405 45 H 6.338992 6.915969 8.606231 6.862068 4.846495 46 H 4.579268 5.054881 6.143988 4.723228 3.723812 47 H 8.289087 8.736006 10.413643 8.629528 6.866355 48 H 7.051656 7.371486 8.509389 7.060960 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795515 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507468 4.150152 6.834373 4.228057 4.783237 22 C 6.653983 7.279245 1.367493 8.009143 8.549081 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898631 7.768210 1.475717 9.252277 9.141092 25 C 4.679799 4.176686 7.309271 5.291810 4.839177 26 C 9.122447 9.132795 2.510165 10.487817 10.500074 27 C 8.070585 7.526661 2.483629 9.377310 8.904963 28 C 10.311121 10.121042 3.780564 11.669256 11.501261 29 C 9.388995 8.691900 3.763270 10.677546 10.058611 30 C 10.432043 9.925720 4.269778 11.757015 11.303146 31 C 11.779582 11.144980 5.705076 13.089565 12.511978 32 H 2.752652 3.847536 4.310249 3.981528 4.817570 33 H 4.137885 4.472832 3.614610 5.461303 5.724952 34 H 2.924116 4.162139 4.691566 4.203936 5.160132 35 H 4.569067 3.833381 4.108224 5.591178 4.990702 36 H 3.382818 3.002421 5.356052 4.169240 3.852657 37 H 4.562530 4.628517 4.322234 5.530368 5.582851 38 H 3.997691 2.875658 4.910856 5.046243 4.189728 39 H 3.350407 1.082991 6.585589 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900948 3.399592 1.083106 42 H 3.408189 4.635780 7.084798 4.055951 5.149450 43 H 7.571037 8.316341 2.212137 8.915889 9.573274 44 H 5.564332 4.715863 8.036232 6.059579 5.269543 45 H 9.261011 9.534279 2.740454 10.626893 10.874323 46 H 7.292853 6.555300 2.672250 8.557471 7.925297 47 H 11.250937 11.156319 4.655165 12.616703 12.534245 48 H 9.713960 8.762353 4.630497 10.948707 10.096814 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794002 8.842632 0.000000 24 C 7.836946 2.538235 9.782029 0.000000 25 C 2.090758 7.714255 5.337641 8.011833 0.000000 26 C 8.962214 3.032468 11.089393 1.400410 9.214456 27 C 7.904855 3.763396 9.719288 1.400180 7.717815 28 C 9.991600 4.412564 12.187477 2.421604 10.032167 29 C 9.051660 4.946522 10.949374 2.421763 8.671781 30 C 10.032948 5.208665 12.125542 2.794253 9.787124 31 C 11.264382 6.620029 13.397124 4.229573 10.866926 32 H 4.832401 4.221649 4.844491 5.693783 5.970314 33 H 3.239830 3.839528 6.111254 4.610135 3.884122 34 H 2.644985 4.512842 5.148842 5.949106 4.135965 35 H 6.342225 4.879202 5.738590 4.915900 6.512677 36 H 6.020583 5.792045 4.340018 6.411937 6.495224 37 H 6.910551 4.657968 5.956826 5.393532 7.551827 38 H 3.706197 5.655071 5.089514 5.584825 3.186867 39 H 4.601343 7.259732 3.369525 7.387663 4.190733 40 H 4.716435 8.514384 2.161246 9.971982 6.020264 41 H 5.589513 9.419019 2.144021 9.810784 5.315650 42 H 1.080335 6.930131 4.875695 8.206709 3.150129 43 H 7.622427 1.079864 9.812704 2.942943 8.518566 44 H 3.134926 8.552267 5.900707 8.602989 1.080376 45 H 9.178647 2.745574 11.343459 2.162023 9.655667 46 H 7.215348 4.024589 8.804395 2.146265 6.909434 47 H 10.891876 5.076194 13.183343 3.404404 10.994681 48 H 9.318889 5.884798 11.090371 3.404816 8.700874 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750893 4.818793 6.824258 6.056711 6.956178 34 H 7.015406 6.353426 8.221960 7.663040 8.508052 35 H 6.210153 4.757931 7.160899 5.938367 7.045200 36 H 7.669193 6.419487 8.737471 7.657853 8.733879 37 H 6.493492 5.652911 7.607477 6.899557 7.785956 38 H 6.944183 5.172118 7.784652 6.247526 7.483243 39 H 8.780660 6.968230 9.661191 8.040842 9.333638 40 H 11.149556 10.204544 12.379714 11.532015 12.556115 41 H 11.192501 9.447387 12.121005 10.522478 11.817609 42 H 9.263695 8.440825 10.375436 9.645400 10.549620 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809230 8.158528 10.519600 8.993272 10.147704 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270210 3.313883 0.000000 34 H 9.872156 2.594752 1.778500 0.000000 35 H 8.294535 3.058488 4.278973 4.728824 0.000000 36 H 10.021387 2.493455 4.742654 4.532192 1.775994 37 H 9.104882 2.475122 4.897098 4.856681 1.774472 38 H 8.649784 4.034890 2.569637 3.478565 3.478432 39 H 10.483974 4.302102 4.508539 4.618770 3.515515 40 H 13.915353 4.512833 6.141361 4.679013 6.467919 41 H 12.962931 5.792887 6.572439 6.160342 5.545468 42 H 11.829395 4.755472 3.633464 2.541230 6.740819 43 H 6.623979 5.157243 4.670331 5.287190 5.937311 44 H 11.132213 6.907457 4.774199 5.187606 7.119964 45 H 4.583851 6.829565 6.007268 7.069168 6.643122 46 H 4.598123 5.586616 4.273172 5.818287 3.954973 47 H 2.675286 8.948474 7.739536 9.080433 8.161424 48 H 2.675750 8.057726 6.506992 8.166112 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813984 0.000000 39 H 3.143456 4.684450 2.397744 0.000000 40 H 4.979152 6.186095 6.023262 4.948233 0.000000 41 H 4.515222 6.282288 4.737419 2.494678 4.297680 42 H 6.246856 7.042610 4.523128 5.258051 4.312502 43 H 6.830865 5.624804 6.643519 8.317701 9.353746 44 H 7.182725 8.308129 3.710949 4.566082 6.818798 45 H 7.950133 6.656927 7.497090 9.292700 11.200915 46 H 5.626319 5.096665 4.213170 5.940959 9.436971 47 H 9.706081 8.494140 8.831160 10.722213 13.289952 48 H 7.927351 7.346558 6.302323 8.005926 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046258 0.000000 43 H 10.462231 7.600862 0.000000 44 H 5.546823 4.165933 9.359550 0.000000 45 H 11.636230 9.358119 2.296358 10.332105 0.000000 46 H 8.423874 7.820505 4.765320 7.320271 4.294493 47 H 13.174214 11.229150 4.716383 11.492253 2.455402 48 H 10.457924 10.006322 6.316239 8.899116 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691633546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270352938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3061 377. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000003129 -0.000002099 2 9 0.000000318 -0.000002080 -0.000000298 3 9 -0.000000171 0.000001780 0.000000325 4 8 -0.000000262 0.000001416 0.000000586 5 7 0.000000113 -0.000000771 0.000003085 6 7 -0.000000103 -0.000000420 -0.000001442 7 7 0.000000096 0.000000554 0.000003637 8 7 0.000000195 -0.000000851 0.000005238 9 7 -0.000000293 0.000001830 -0.000000379 10 6 0.000000098 0.000000131 0.000000115 11 6 0.000000056 -0.000000350 -0.000001514 12 6 0.000000268 -0.000001313 0.000001322 13 6 -0.000000044 0.000000620 0.000000167 14 6 -0.000000202 0.000001010 -0.000002822 15 6 0.000000153 -0.000001017 -0.000001761 16 6 -0.000000061 -0.000000556 -0.000000198 17 6 -0.000000346 0.000002174 0.000000474 18 6 0.000000127 -0.000001339 -0.000001663 19 6 0.000000060 -0.000000168 -0.000000083 20 6 -0.000000450 0.000002548 0.000000568 21 6 0.000000216 -0.000001548 0.000003730 22 6 0.000000440 -0.000002964 -0.000001786 23 6 -0.000000296 0.000001377 0.000000307 24 6 0.000000195 -0.000000697 -0.000001329 25 6 -0.000000027 0.000000594 0.000004970 26 6 0.000000257 -0.000001488 -0.000001708 27 6 -0.000000106 0.000000781 -0.000000789 28 6 0.000000114 -0.000001003 -0.000001475 29 6 -0.000000268 0.000001513 -0.000000384 30 6 -0.000000075 0.000000637 -0.000000889 31 6 -0.000000272 0.000001222 -0.000000509 32 1 0.000000202 -0.000001227 -0.000002031 33 1 0.000000183 -0.000001338 0.000001464 34 1 0.000000415 -0.000002317 0.000000897 35 1 -0.000000334 0.000001947 -0.000002446 36 1 -0.000000275 0.000001597 -0.000002796 37 1 -0.000000194 0.000000622 -0.000004039 38 1 -0.000000259 0.000001652 0.000001687 39 1 -0.000000440 0.000003053 0.000000669 40 1 0.000000183 -0.000001097 -0.000000283 41 1 -0.000000606 0.000003784 0.000000740 42 1 0.000000505 -0.000002563 0.000003245 43 1 0.000000627 -0.000003919 -0.000002033 44 1 -0.000000110 0.000001491 0.000005910 45 1 0.000000406 -0.000002785 -0.000002313 46 1 -0.000000274 0.000001549 -0.000000336 47 1 0.000000239 -0.000001638 -0.000001844 48 1 -0.000000427 0.000002695 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000052 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 110 203 DE= -5.46D-12 DEPred=-2.33D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00300 0.00351 0.00435 0.00474 0.00520 Eigenvalues --- 0.00708 0.01105 0.01275 0.01509 0.01633 Eigenvalues --- 0.01859 0.01959 0.02018 0.02100 0.02130 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02252 0.02257 0.02280 Eigenvalues --- 0.02286 0.02296 0.02320 0.02436 0.02507 Eigenvalues --- 0.02554 0.02781 0.03741 0.04173 0.04556 Eigenvalues --- 0.05002 0.05284 0.05501 0.05620 0.05662 Eigenvalues --- 0.05744 0.06001 0.06601 0.07004 0.07155 Eigenvalues --- 0.07895 0.08661 0.09075 0.09353 0.12664 Eigenvalues --- 0.14624 0.15364 0.15416 0.15906 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16040 0.16165 0.16178 0.16452 0.17238 Eigenvalues --- 0.18227 0.19906 0.22028 0.22131 0.22547 Eigenvalues --- 0.22995 0.23090 0.23289 0.24101 0.24264 Eigenvalues --- 0.24606 0.24893 0.24969 0.25223 0.25323 Eigenvalues --- 0.25938 0.25955 0.26777 0.27604 0.28407 Eigenvalues --- 0.29234 0.29711 0.30823 0.31410 0.32301 Eigenvalues --- 0.33098 0.33790 0.34278 0.34527 0.34541 Eigenvalues --- 0.34664 0.34761 0.34822 0.35310 0.35464 Eigenvalues --- 0.35500 0.35534 0.35606 0.35682 0.35728 Eigenvalues --- 0.35787 0.36046 0.36183 0.36370 0.36577 Eigenvalues --- 0.36727 0.40940 0.42184 0.42756 0.43166 Eigenvalues --- 0.43654 0.44324 0.44957 0.46095 0.46768 Eigenvalues --- 0.46983 0.47652 0.47682 0.47924 0.48554 Eigenvalues --- 0.48626 0.49448 0.49831 0.50933 0.52399 Eigenvalues --- 0.52685 0.53691 0.55298 0.56523 0.61415 Eigenvalues --- 0.65711 0.66012 1.29201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.40656189D-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= 3.00137475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -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=-7.908640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705543 2.595686 2 9 0 -3.549864 -0.990126 1.769170 3 9 0 -6.992507 -0.954769 -1.395892 4 8 0 -0.814895 0.233594 -1.268211 5 7 0 -2.115211 2.018405 0.699893 6 7 0 1.554678 -1.054367 0.250363 7 7 0 -1.846365 2.725113 -0.422557 8 7 0 -3.654795 3.571701 0.625249 9 7 0 8.629473 0.996632 -1.668676 10 6 0 -1.513364 -0.223583 -0.136423 11 6 0 -0.879283 -1.582881 0.286747 12 6 0 -1.363347 0.816522 1.001550 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818258 -2.562419 -0.889773 15 6 0 0.488377 -1.411244 0.896978 16 6 0 -3.943183 -0.800829 0.488947 17 6 0 -3.470802 -0.251724 -1.767521 18 6 0 2.657450 -0.985974 1.075778 19 6 0 -5.286571 -0.982314 0.210842 20 6 0 -4.810220 -0.423495 -2.099741 21 6 0 -3.199266 2.529234 1.301077 22 6 0 2.415494 -1.303197 2.383778 23 6 0 -5.696059 -0.785854 -1.098640 24 6 0 3.952190 -0.574305 0.499655 25 6 0 -2.796593 3.644123 -0.421173 26 6 0 5.150543 -0.725511 1.208339 27 6 0 3.987685 -0.017251 -0.784453 28 6 0 6.355410 -0.321152 0.656531 29 6 0 5.187287 0.388599 -1.347582 30 6 0 6.376824 0.239187 -0.626056 31 6 0 7.622630 0.657850 -1.202975 32 1 0 -1.531814 -1.999888 1.058744 33 1 0 -0.308643 1.079686 1.102032 34 1 0 -1.729311 0.428589 1.951052 35 1 0 -0.158125 -2.178144 -1.668077 36 1 0 -1.813820 -2.714007 -1.313562 37 1 0 -0.436530 -3.528288 -0.550780 38 1 0 -1.009715 1.181065 -1.368040 39 1 0 -2.757250 0.025032 -2.533758 40 1 0 -5.983815 -1.264668 0.989162 41 1 0 -5.164374 -0.280489 -3.113272 42 1 0 -3.607927 2.119687 2.213432 43 1 0 3.100205 -1.310095 3.218781 44 1 0 -2.865114 4.390457 -1.199314 45 1 0 5.151558 -1.173616 2.195734 46 1 0 3.060952 0.095223 -1.334433 47 1 0 7.278857 -0.442942 1.210991 48 1 0 5.206600 0.821624 -2.341227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601458 4.266525 6.292170 0.000000 5 N 5.072913 3.500406 6.084414 2.958008 0.000000 6 N 2.560173 5.326092 8.704852 3.095123 4.807504 7 N 5.961450 4.637734 6.400913 2.826080 1.353370 8 N 7.157599 4.704235 5.976141 4.774221 2.188291 9 N 9.348760 12.810240 15.745750 9.483601 11.049995 10 C 3.851413 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371602 2.391991 3.829814 12 C 3.662643 2.938379 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921318 4.123561 6.400160 2.821509 5.019270 15 C 1.745436 4.152765 7.837682 3.015303 4.310454 16 C 5.233187 1.352592 3.588132 3.734142 3.366609 17 C 6.249749 3.613817 3.610372 2.745667 3.616525 18 C 2.534640 6.245924 9.961516 4.363348 5.652069 19 C 6.540927 2.333366 2.343623 4.864352 4.393291 20 C 7.397921 4.108290 2.353728 4.133501 4.589543 21 C 5.940800 3.567622 5.813829 4.190040 1.340725 22 C 1.715843 6.005102 10.144840 5.112158 5.864793 23 C 7.495835 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620065 11.114146 5.148121 6.601182 25 C 7.097666 5.180857 6.301236 4.034390 2.089026 26 C 4.706722 8.722479 12.421282 6.529903 7.783237 27 C 4.968615 8.017614 11.037093 4.833396 6.602464 28 C 6.080643 9.989992 13.519645 7.444840 8.787880 29 C 6.287031 9.378317 12.253748 6.004707 7.757248 30 C 6.760105 10.285303 13.444597 7.220333 8.777153 31 C 8.191297 11.677932 14.705101 8.448436 10.014867 32 H 2.775942 2.365767 6.077555 3.304109 4.076249 33 H 3.336563 3.903167 7.419748 2.567141 2.075234 34 H 3.342416 2.315221 6.388814 3.352288 2.059571 35 H 4.387234 4.972922 6.948346 2.531348 5.200817 36 H 4.788417 3.935587 5.469963 3.112596 5.151753 37 H 3.828412 4.638673 7.093522 3.848327 5.928572 38 H 5.213357 4.583505 6.352666 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327628 3.852565 40 H 6.947510 2.570584 2.608060 5.835945 5.082159 41 H 8.350634 5.191191 2.597329 4.752525 5.396530 42 H 5.819456 3.141923 5.825366 4.845639 2.128205 43 H 2.452852 6.813749 11.103346 6.151754 6.680140 44 H 8.044376 6.183159 6.756142 4.635478 3.129852 45 H 4.440705 8.713804 12.665938 7.041145 8.076663 46 H 4.896769 7.383307 10.108328 3.878881 5.884707 47 H 6.781882 10.856895 14.516530 8.491935 9.724606 48 H 7.107953 9.841416 12.363958 6.144554 8.018081 6 7 8 9 10 6 N 0.000000 7 N 5.128780 0.000000 8 N 6.977081 2.255001 0.000000 9 N 7.611966 10.690353 12.759166 0.000000 10 C 3.201982 2.981202 4.423805 10.330240 0.000000 11 C 2.490947 4.471820 5.864108 10.044601 1.558469 12 C 3.546742 2.429837 3.603241 10.344999 1.548969 13 C 4.651250 3.361888 4.202523 11.777013 1.536031 14 C 3.033967 5.406781 6.925941 10.125865 2.553598 15 C 1.297101 4.929670 6.486097 8.868928 2.546650 16 C 5.508873 4.202350 4.384149 12.882464 2.574553 17 C 5.474628 3.648189 4.514175 12.164902 2.548105 18 C 1.379164 6.025074 7.798706 6.864970 4.409803 19 C 6.841743 5.097178 4.855252 14.181153 3.864371 20 C 6.814170 4.638007 4.972139 13.521388 3.842374 21 C 6.045344 2.199915 1.323248 12.291760 3.533649 22 C 2.313953 6.501249 7.981570 7.766926 4.790919 23 C 7.380047 5.253963 5.111441 14.447251 4.328620 24 C 2.457777 6.734974 8.664373 5.389479 5.513609 25 C 6.438969 1.321936 1.355270 11.794934 4.084961 26 C 3.735787 7.970153 9.815295 4.831764 6.816742 27 C 2.840066 6.456598 8.560102 4.832805 5.542928 28 C 4.873356 8.815513 10.740554 3.509203 7.909228 29 C 4.222727 7.469084 9.602427 3.510193 6.836694 30 C 5.068972 8.593141 10.644472 2.595228 7.918899 31 C 6.470233 9.723399 11.790388 1.159907 9.240175 32 H 3.327751 4.961737 5.978091 10.939365 2.141034 33 H 2.958292 2.719630 4.199308 9.358079 2.164170 34 H 3.984480 3.304806 3.917193 10.987698 2.197616 35 H 2.806596 5.333236 7.109625 9.343505 2.828948 36 H 4.067806 5.511712 6.830687 11.088612 2.770946 37 H 3.275215 6.411638 7.883535 10.193969 3.500335 38 H 3.767294 1.994493 4.084702 9.645639 1.934833 39 H 5.244918 3.546451 4.833608 11.460796 2.712246 40 H 7.577528 5.918597 5.380262 15.024173 4.726070 41 H 7.553714 5.223291 5.576265 13.927961 4.711129 42 H 6.370302 3.227705 2.152409 12.887435 3.924274 43 H 3.356420 7.349204 8.728595 7.731820 5.807144 44 H 7.161161 2.101088 2.150113 11.994328 4.924056 45 H 4.090994 8.427720 10.126022 5.633785 7.124795 46 H 2.470222 5.641772 7.812011 5.650901 4.739328 47 H 5.836340 9.796669 11.662127 3.491277 8.897572 48 H 4.855122 7.553071 9.741008 3.492708 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168592 3.087740 1.393788 3.843075 4.491973 17 C 3.564825 3.640092 1.394835 3.625706 4.911125 18 C 3.672512 4.406962 5.888878 4.292915 2.217589 19 C 4.448667 4.387791 2.448884 4.865584 5.831363 20 C 4.742549 4.799644 2.438428 4.687726 6.166936 21 C 4.829149 2.528576 3.455769 6.032740 5.411967 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075025 5.074524 2.792690 5.195455 6.528465 24 C 4.940211 5.517358 7.019194 5.351661 3.585572 25 C 5.612379 3.474717 4.082221 6.531045 6.171328 26 C 6.159807 6.697119 8.324841 6.588087 4.722602 27 C 5.223605 5.702502 7.005803 5.439307 4.124995 28 C 7.353195 7.809773 9.421977 7.673059 5.972285 29 C 6.584909 6.972255 8.273926 6.707060 5.509740 30 C 7.536858 7.930490 9.400813 7.725784 6.302171 31 C 8.917548 9.253804 10.702377 9.039735 7.719360 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623361 34 H 2.745627 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188973 3.543381 1.090504 2.754198 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754286 39 H 3.750653 3.881730 2.129997 3.627297 4.936288 40 H 5.162451 5.067566 3.424270 5.647791 6.474508 41 H 5.623021 5.708151 3.422477 5.388866 7.022415 42 H 4.986645 2.864443 3.751611 6.271703 5.565989 43 H 4.950511 5.418663 7.180142 5.814025 3.496090 44 H 6.467818 4.457815 4.880301 7.254510 7.021402 45 H 6.338988 6.915976 8.606230 6.862057 4.846493 46 H 4.579270 5.054850 6.143973 4.723246 3.723812 47 H 8.289085 8.736006 10.413640 8.629522 6.866355 48 H 7.051657 7.371458 8.509373 7.060975 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795510 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507462 4.150152 6.834367 4.228052 4.783237 22 C 6.653986 7.279242 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768202 1.475717 9.252275 9.141084 25 C 4.679806 4.176701 7.309257 5.291819 4.839194 26 C 9.122448 9.132788 2.510165 10.487817 10.500067 27 C 8.070577 7.526648 2.483628 9.377302 8.904950 28 C 10.311119 10.121033 3.780564 11.669254 11.501252 29 C 9.388985 8.691885 3.763270 10.677536 10.058597 30 C 10.432037 9.925708 4.269778 11.757008 11.303134 31 C 11.779574 11.144966 5.705075 13.089556 12.511964 32 H 2.752655 3.847536 4.310249 3.981532 4.817571 33 H 4.137884 4.472834 3.614602 5.461303 5.724954 34 H 2.924115 4.162140 4.691563 4.203936 5.160133 35 H 4.569071 3.833382 4.108220 5.591182 4.990703 36 H 3.382820 3.002417 5.356052 4.169241 3.852653 37 H 4.562530 4.628514 4.322241 5.530367 5.582847 38 H 3.997692 2.875660 4.910846 5.046244 4.189730 39 H 3.350407 1.082991 6.585580 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408176 4.635772 7.084796 4.055937 5.149442 43 H 7.571041 8.316339 2.212137 8.915893 9.573273 44 H 5.564342 4.715884 8.036216 6.059592 5.269567 45 H 9.261016 9.534274 2.740454 10.626897 10.874319 46 H 7.292841 6.555284 2.672249 8.557459 7.925283 47 H 11.250938 11.156311 4.655166 12.616703 12.534237 48 H 9.713947 8.762336 4.630497 10.948694 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836935 2.538235 9.782024 0.000000 25 C 2.090758 7.714245 5.337655 8.011812 0.000000 26 C 8.962214 3.032470 11.089390 1.400410 9.214444 27 C 7.904827 3.763394 9.719278 1.400180 7.717775 28 C 9.991595 4.412566 12.187472 2.421603 10.032149 29 C 9.051629 4.946520 10.949362 2.421763 8.671736 30 C 10.032928 5.208665 12.125533 2.794252 9.787090 31 C 11.264359 6.620028 13.397113 4.229573 10.866887 32 H 4.832398 4.221651 4.844493 5.693783 5.970317 33 H 3.239832 3.839522 6.111256 4.610124 3.884119 34 H 2.644986 4.512841 5.148843 5.949101 4.135965 35 H 6.342226 4.879198 5.738592 4.915897 6.512686 36 H 6.020579 5.792046 4.340016 6.411938 6.495230 37 H 6.910548 4.657972 5.956823 5.393542 7.551832 38 H 3.706195 5.655065 5.089515 5.584811 3.186870 39 H 4.601344 7.259727 3.369525 7.387651 4.190749 40 H 4.716429 8.514390 2.161245 9.971981 6.020270 41 H 5.589515 9.419017 2.144021 9.810775 5.315671 42 H 1.080335 6.930133 4.875684 8.206704 3.150129 43 H 7.622425 1.079864 9.812706 2.942943 8.518554 44 H 3.134926 8.552255 5.900727 8.602964 1.080376 45 H 9.178659 2.745579 11.343459 2.162023 9.655668 46 H 7.215307 4.024586 8.804382 2.146265 6.909382 47 H 10.891878 5.076196 13.183339 3.404404 10.994669 48 H 9.318846 5.884795 11.090355 3.404816 8.700816 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750892 4.818769 6.824253 6.056687 6.956163 34 H 7.015409 6.353409 8.221959 7.663022 8.508042 35 H 6.210142 4.757940 7.160891 5.938376 7.045201 36 H 7.669188 6.419494 8.737467 7.657859 8.733880 37 H 6.493493 5.652934 7.607481 6.899581 7.785970 38 H 6.944174 5.172093 7.784640 6.247500 7.483223 39 H 8.780650 6.968214 9.661178 8.040825 9.333622 40 H 11.149559 10.204537 12.379715 11.532007 12.556110 41 H 11.192492 9.447374 12.120993 10.522462 11.817595 42 H 9.263701 8.440802 10.375438 9.645375 10.549607 43 H 2.930444 4.299413 4.259049 5.300297 5.283870 44 H 9.809214 8.158484 10.519576 8.993220 10.147664 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270193 3.313880 0.000000 34 H 9.872145 2.594748 1.778499 0.000000 35 H 8.294536 3.058488 4.278974 4.728824 0.000000 36 H 10.021388 2.493457 4.742652 4.532190 1.775994 37 H 9.104898 2.475121 4.897098 4.856678 1.774472 38 H 8.649762 4.034890 2.569638 3.478565 3.478436 39 H 10.483957 4.302101 4.508541 4.618771 3.515515 40 H 13.915347 4.512838 6.141361 4.679012 6.467923 41 H 12.962915 5.792887 6.572441 6.160343 5.545468 42 H 11.829379 4.755465 3.633467 2.541231 6.740816 43 H 6.623977 5.157245 4.670324 5.287190 5.937306 44 H 11.132167 6.907462 4.774195 5.187606 7.119976 45 H 4.583851 6.829564 6.007275 7.069179 6.643105 46 H 4.598123 5.586617 4.273137 5.818261 3.954994 47 H 2.675286 8.948474 7.739537 9.080437 8.161413 48 H 2.675750 8.057727 6.506961 8.166088 6.183204 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143450 4.684446 2.397747 0.000000 40 H 4.979154 6.186095 6.023262 4.948233 0.000000 41 H 4.515216 6.282282 4.737421 2.494679 4.297680 42 H 6.246847 7.042603 4.523125 5.258046 4.312487 43 H 6.830867 5.624809 6.643512 8.317696 9.353753 44 H 7.182734 8.308137 3.710952 4.566104 6.818809 45 H 7.950123 6.656918 7.497087 9.292691 11.200922 46 H 5.626332 5.096698 4.213136 5.940942 9.436960 47 H 9.706074 8.494139 8.831151 10.722201 13.289955 48 H 7.927363 7.346588 6.302291 8.005907 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462229 7.600866 0.000000 44 H 5.546852 4.165933 9.359534 0.000000 45 H 11.636223 9.358138 2.296367 10.332100 0.000000 46 H 8.423860 7.820469 4.765314 7.320215 4.294493 47 H 13.174203 11.229159 4.716387 11.492235 2.455403 48 H 10.457906 10.006287 6.316235 8.899051 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695715746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274435042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1993 882. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000518 -0.000003156 -0.000002031 2 9 0.000000341 -0.000002098 -0.000000455 3 9 -0.000000300 0.000001759 0.000000306 4 8 -0.000000167 0.000001525 0.000000547 5 7 0.000000280 -0.000000838 0.000002871 6 7 0.000000209 -0.000000275 -0.000001524 7 7 -0.000000123 0.000000499 0.000003739 8 7 0.000000173 -0.000000656 0.000005069 9 7 -0.000000172 0.000001790 -0.000000393 10 6 -0.000000082 0.000000208 0.000000086 11 6 -0.000000010 -0.000000384 -0.000001708 12 6 0.000000178 -0.000001192 0.000001374 13 6 -0.000000103 0.000000586 0.000000188 14 6 -0.000000211 0.000001052 -0.000002784 15 6 0.000000103 -0.000001148 -0.000001578 16 6 0.000000108 -0.000000551 0.000000026 17 6 -0.000000383 0.000002162 0.000000414 18 6 0.000000206 -0.000001375 -0.000001503 19 6 0.000000044 -0.000000223 -0.000000024 20 6 -0.000000369 0.000002604 0.000000518 21 6 0.000000291 -0.000001484 0.000003750 22 6 0.000000421 -0.000002943 -0.000002013 23 6 -0.000000224 0.000001399 0.000000186 24 6 0.000000032 -0.000000696 -0.000001317 25 6 0.000000053 0.000000451 0.000004985 26 6 0.000000215 -0.000001562 -0.000001729 27 6 -0.000000115 0.000000823 -0.000000668 28 6 0.000000158 -0.000000801 -0.000001616 29 6 -0.000000075 0.000001410 -0.000000402 30 6 -0.000000029 0.000000623 -0.000000905 31 6 -0.000000580 0.000001188 -0.000000415 32 1 0.000000130 -0.000001261 -0.000001951 33 1 0.000000289 -0.000001348 0.000001446 34 1 0.000000385 -0.000002355 0.000001001 35 1 -0.000000339 0.000001980 -0.000002485 36 1 -0.000000293 0.000001587 -0.000002793 37 1 -0.000000168 0.000000649 -0.000004019 38 1 -0.000000236 0.000001614 0.000001743 39 1 -0.000000517 0.000003073 0.000000677 40 1 0.000000165 -0.000001125 -0.000000249 41 1 -0.000000587 0.000003808 0.000000784 42 1 0.000000484 -0.000002626 0.000003379 43 1 0.000000565 -0.000003941 -0.000002079 44 1 -0.000000174 0.000001445 0.000005899 45 1 0.000000401 -0.000002695 -0.000002255 46 1 -0.000000252 0.000001471 -0.000000395 47 1 0.000000203 -0.000001583 -0.000001793 48 1 -0.000000439 0.000002609 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000071 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 110 204 DE= 0.00D+00 DEPred=-7.91D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00278 0.00315 0.00351 0.00475 0.00507 Eigenvalues --- 0.00708 0.01103 0.01283 0.01511 0.01620 Eigenvalues --- 0.01860 0.01958 0.02019 0.02100 0.02128 Eigenvalues --- 0.02151 0.02177 0.02197 0.02206 0.02213 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02279 Eigenvalues --- 0.02286 0.02287 0.02321 0.02444 0.02508 Eigenvalues --- 0.02554 0.02777 0.03742 0.04128 0.04644 Eigenvalues --- 0.05004 0.05304 0.05504 0.05619 0.05669 Eigenvalues --- 0.05769 0.06003 0.06614 0.07032 0.07188 Eigenvalues --- 0.07929 0.08684 0.09082 0.09355 0.12685 Eigenvalues --- 0.14624 0.15368 0.15489 0.15908 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16173 0.16179 0.16455 0.17237 Eigenvalues --- 0.18226 0.19968 0.22033 0.22131 0.22636 Eigenvalues --- 0.23024 0.23100 0.23286 0.24100 0.24282 Eigenvalues --- 0.24610 0.24894 0.24972 0.25234 0.25355 Eigenvalues --- 0.25948 0.25990 0.26779 0.27604 0.28405 Eigenvalues --- 0.29234 0.29715 0.30847 0.31468 0.32300 Eigenvalues --- 0.33186 0.33793 0.34313 0.34528 0.34540 Eigenvalues --- 0.34666 0.34764 0.34822 0.35310 0.35478 Eigenvalues --- 0.35500 0.35539 0.35625 0.35684 0.35735 Eigenvalues --- 0.35815 0.36077 0.36349 0.36376 0.36643 Eigenvalues --- 0.36830 0.40959 0.42188 0.42752 0.43168 Eigenvalues --- 0.43655 0.44392 0.45449 0.46100 0.46783 Eigenvalues --- 0.47031 0.47674 0.47736 0.47965 0.48556 Eigenvalues --- 0.49325 0.49483 0.49835 0.51131 0.52444 Eigenvalues --- 0.52689 0.53725 0.55328 0.56631 0.61524 Eigenvalues --- 0.65900 0.66032 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.56181125D-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: 0.23078 0.76922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.75541 D7 1.35833 0.00000 -0.00000 0.00000 -0.00000 1.35833 D8 3.03714 -0.00000 -0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 -0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 0.00001 -0.00000 0.00000 -1.02875 D11 1.05701 0.00000 0.00001 -0.00000 0.00000 1.05701 D12 3.12069 0.00000 0.00001 -0.00000 0.00000 3.12070 D13 1.97175 0.00000 0.00001 -0.00000 0.00000 1.97175 D14 -2.22567 0.00000 0.00001 -0.00000 0.00000 -2.22567 D15 -0.16198 0.00000 0.00001 -0.00000 0.00000 -0.16198 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00000 0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00000 0.00000 -3.13878 D22 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 -0.00000 -0.00000 -0.00000 -3.12646 D24 -0.00097 0.00000 0.00000 -0.00000 0.00000 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0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 -0.00000 -0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92710 -0.00000 -0.00001 0.00000 -0.00001 -2.92711 D90 0.21616 -0.00000 -0.00002 0.00000 -0.00001 0.21615 D91 0.22935 -0.00000 -0.00002 0.00000 -0.00001 0.22934 D92 -2.91057 -0.00000 -0.00002 0.00000 -0.00002 -2.91059 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 -0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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=-2.474762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705531 2.595684 2 9 0 -3.549861 -0.990137 1.769166 3 9 0 -6.992506 -0.954777 -1.395893 4 8 0 -0.814897 0.233605 -1.268210 5 7 0 -2.115221 2.018407 0.699900 6 7 0 1.554682 -1.054361 0.250361 7 7 0 -1.846381 2.725116 -0.422551 8 7 0 -3.654812 3.571695 0.625261 9 7 0 8.629487 0.996601 -1.668679 10 6 0 -1.513365 -0.223577 -0.136424 11 6 0 -0.879280 -1.582874 0.286743 12 6 0 -1.363352 0.816525 1.001552 13 6 0 -2.998600 -0.432830 -0.467604 14 6 0 -0.818252 -2.562408 -0.889781 15 6 0 0.488379 -1.411236 0.896975 16 6 0 -3.943181 -0.800835 0.488945 17 6 0 -3.470805 -0.251716 -1.767521 18 6 0 2.657452 -0.985967 1.075778 19 6 0 -5.286569 -0.982324 0.210840 20 6 0 -4.810221 -0.423490 -2.099741 21 6 0 -3.199276 2.529231 1.301087 22 6 0 2.415493 -1.303187 2.383778 23 6 0 -5.696058 -0.785859 -1.098641 24 6 0 3.952194 -0.574304 0.499655 25 6 0 -2.796613 3.644121 -0.421164 26 6 0 5.150544 -0.725497 1.208347 27 6 0 3.987695 -0.017270 -0.784462 28 6 0 6.355413 -0.321146 0.656538 29 6 0 5.187299 0.388573 -1.347592 30 6 0 6.376833 0.239173 -0.626058 31 6 0 7.622641 0.657827 -1.202978 32 1 0 -1.531811 -1.999886 1.058738 33 1 0 -0.308649 1.079693 1.102034 34 1 0 -1.729313 0.428588 1.951054 35 1 0 -0.158119 -2.178130 -1.668082 36 1 0 -1.813813 -2.713997 -1.313570 37 1 0 -0.436522 -3.528278 -0.550790 38 1 0 -1.009721 1.181076 -1.368037 39 1 0 -2.757254 0.025047 -2.533757 40 1 0 -5.983812 -1.264685 0.989158 41 1 0 -5.164377 -0.280480 -3.113270 42 1 0 -3.607932 2.119681 2.213443 43 1 0 3.100203 -1.310085 3.218782 44 1 0 -2.865141 4.390455 -1.199304 45 1 0 5.151555 -1.173586 2.195749 46 1 0 3.060964 0.095195 -1.334448 47 1 0 7.278858 -0.442926 1.211005 48 1 0 5.206617 0.821582 -2.341243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072907 3.500409 6.084413 2.958008 0.000000 6 N 2.560173 5.326092 8.704854 3.095128 4.807512 7 N 5.961446 4.637734 6.400907 2.826079 1.353370 8 N 7.157592 4.704237 5.976137 4.774221 2.188291 9 N 9.348760 12.810247 15.745760 9.483614 11.050023 10 C 3.851410 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829814 12 C 3.662638 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921321 4.123557 6.400160 2.821508 5.019270 15 C 1.745436 4.152762 7.837681 3.015304 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245922 9.961517 4.363352 5.652075 19 C 6.540922 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108290 2.353728 4.133501 4.589540 21 C 5.940792 3.567626 5.813829 4.190041 1.340725 22 C 1.715843 6.005098 10.144839 5.112159 5.864794 23 C 7.495832 3.587786 1.340772 4.989368 4.890915 24 C 3.982048 7.620066 11.114150 5.148128 6.601195 25 C 7.097662 5.180858 6.301228 4.034390 2.089026 26 C 4.706722 8.722477 12.421285 6.529908 7.783243 27 C 4.968616 8.017621 11.037100 4.833409 6.602491 28 C 6.080643 9.989993 13.519649 7.444847 8.787891 29 C 6.287032 9.378325 12.253757 6.004721 7.757279 30 C 6.760105 10.285308 13.444604 7.220344 8.777175 31 C 8.191297 11.677938 14.705109 8.448448 10.014893 32 H 2.775941 2.365762 6.077554 3.304109 4.076249 33 H 3.336559 3.903168 7.419748 2.567140 2.075234 34 H 3.342409 2.315224 6.388815 3.352288 2.059571 35 H 4.387236 4.972919 6.948347 2.531348 5.200818 36 H 4.788419 3.935584 5.469963 3.112595 5.151752 37 H 3.828417 4.638667 7.093520 3.848328 5.928572 38 H 5.213354 4.583506 6.352666 0.972432 2.489902 39 H 6.456331 4.491545 4.493568 2.327629 3.852561 40 H 6.947505 2.570584 2.608060 5.835946 5.082160 41 H 8.350633 5.191191 2.597330 4.752526 5.396526 42 H 5.819447 3.141930 5.825371 4.845641 2.128205 43 H 2.452851 6.813744 11.103344 6.151755 6.680140 44 H 8.044372 6.183158 6.756131 4.635477 3.129852 45 H 4.440704 8.713798 12.665939 7.041147 8.076659 46 H 4.896771 7.383318 10.108338 3.878898 5.884743 47 H 6.781881 10.856893 14.516533 8.491941 9.724613 48 H 7.107954 9.841427 12.363969 6.144570 8.018120 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690389 12.759204 0.000000 10 C 3.201986 2.981200 4.423804 10.330251 0.000000 11 C 2.490948 4.471819 5.864108 10.044601 1.558469 12 C 3.546748 2.429837 3.603241 10.345018 1.548969 13 C 4.651253 3.361883 4.202521 11.777023 1.536031 14 C 3.033965 5.406779 6.925940 10.125858 2.553598 15 C 1.297101 4.929672 6.486098 8.868928 2.546651 16 C 5.508874 4.202347 4.384148 12.882473 2.574553 17 C 5.474632 3.648180 4.514170 12.164913 2.548105 18 C 1.379164 6.025084 7.798713 6.864970 4.409806 19 C 6.841744 5.097174 4.855251 14.181162 3.864371 20 C 6.814174 4.637999 4.972133 13.521399 3.842375 21 C 6.045351 2.199915 1.323248 12.291790 3.533650 22 C 2.313953 6.501252 7.981570 7.766926 4.790919 23 C 7.380050 5.253956 5.111438 14.447261 4.328620 24 C 2.457777 6.734991 8.664389 5.389479 5.513614 25 C 6.438979 1.321936 1.355270 11.794974 4.084959 26 C 3.735789 7.970164 9.815302 4.831764 6.816745 27 C 2.840065 6.456632 8.560134 4.832805 5.542939 28 C 4.873357 8.815530 10.740568 3.509202 7.909234 29 C 4.222726 7.469122 9.602465 3.510193 6.836706 30 C 5.068972 8.593170 10.644501 2.595228 7.918907 31 C 6.470233 9.723432 11.790421 1.159907 9.240185 32 H 3.327751 4.961735 5.978089 10.939365 2.141034 33 H 2.958299 2.719632 4.199309 9.358099 2.164170 34 H 3.984484 3.304807 3.917192 10.987713 2.197616 35 H 2.806594 5.333235 7.109625 9.343497 2.828948 36 H 4.067804 5.511707 6.830685 11.088605 2.770945 37 H 3.275211 6.411636 7.883534 10.193955 3.500334 38 H 3.767301 1.994492 4.084703 9.645660 1.934833 39 H 5.244924 3.546441 4.833603 11.460809 2.712246 40 H 7.577529 5.918595 5.380263 15.024181 4.726070 41 H 7.553718 5.223281 5.576258 13.927974 4.711129 42 H 6.370307 3.227705 2.152409 12.887459 3.924276 43 H 3.356420 7.349207 8.728594 7.731821 5.807144 44 H 7.161172 2.101088 2.150113 11.994375 4.924054 45 H 4.090996 8.427722 10.126018 5.633784 7.124796 46 H 2.470220 5.641815 7.812052 5.650901 4.739342 47 H 5.836341 9.796682 11.662136 3.491277 8.897576 48 H 4.855121 7.553118 9.741057 3.492709 7.149247 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843073 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911127 18 C 3.672513 4.406967 5.888881 4.292913 2.217589 19 C 4.448665 4.387792 2.448884 4.865582 5.831362 20 C 4.742550 4.799642 2.438428 4.687728 6.166938 21 C 4.829149 2.528576 3.455769 6.032741 5.411967 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517367 7.019198 5.351658 3.585573 25 C 5.612378 3.474717 4.082216 6.531043 6.171329 26 C 6.159808 6.697122 8.324844 6.588088 4.722602 27 C 5.223604 5.702522 7.005813 5.439296 4.124995 28 C 7.353196 7.809780 9.421981 7.673058 5.972285 29 C 6.584909 6.972277 8.273936 6.707049 5.509740 30 C 7.536858 7.930505 9.400821 7.725778 6.302171 31 C 8.917549 9.253821 10.702386 9.039728 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745627 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543382 1.090504 2.754198 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778765 3.754287 39 H 3.750656 3.881728 2.129997 3.627301 4.936291 40 H 5.162449 5.067567 3.424270 5.647788 6.474506 41 H 5.623022 5.708150 3.422477 5.388868 7.022416 42 H 4.986645 2.864443 3.751614 6.271704 5.565989 43 H 4.950510 5.418662 7.180141 5.814026 3.496090 44 H 6.467816 4.457815 4.880295 7.254507 7.021404 45 H 6.338990 6.915972 8.606231 6.862064 4.846494 46 H 4.579269 5.054877 6.143985 4.723230 3.723812 47 H 8.289086 8.736010 10.413643 8.629524 6.866355 48 H 7.051656 7.371485 8.509386 7.060961 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507465 4.150150 6.834372 4.228055 4.783235 22 C 6.653983 7.279243 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898632 7.768208 1.475717 9.252278 9.141090 25 C 4.679803 4.176692 7.309267 5.291815 4.839184 26 C 9.122448 9.132793 2.510165 10.487818 10.500072 27 C 8.070585 7.526658 2.483628 9.377309 8.904959 28 C 10.311122 10.121039 3.780564 11.669257 11.501258 29 C 9.388995 8.691896 3.763270 10.677545 10.058607 30 C 10.432044 9.925717 4.269778 11.757015 11.303143 31 C 11.779582 11.144977 5.705075 13.089564 12.511974 32 H 2.752653 3.847536 4.310249 3.981529 4.817571 33 H 4.137885 4.472832 3.614609 5.461303 5.724953 34 H 2.924117 4.162140 4.691565 4.203937 5.160133 35 H 4.569070 3.833386 4.108219 5.591181 4.990706 36 H 3.382818 3.002419 5.356051 4.169239 3.852654 37 H 4.562527 4.628516 4.322239 5.530363 5.582848 38 H 3.997692 2.875658 4.910852 5.046244 4.189728 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408182 4.635774 7.084799 4.055944 5.149445 43 H 7.571038 8.316340 2.212137 8.915890 9.573273 44 H 5.564338 4.715872 8.036227 6.059586 5.269554 45 H 9.261013 9.534278 2.740454 10.626895 10.874322 46 H 7.292852 6.555296 2.672250 8.557469 7.925293 47 H 11.250939 11.156317 4.655166 12.616704 12.534243 48 H 9.713959 8.762349 4.630497 10.948705 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794000 8.842632 0.000000 24 C 7.836947 2.538235 9.782028 0.000000 25 C 2.090758 7.714248 5.337648 8.011830 0.000000 26 C 8.962218 3.032469 11.089392 1.400410 9.214455 27 C 7.904855 3.763395 9.719286 1.400180 7.717811 28 C 9.991605 4.412565 12.187476 2.421603 10.032167 29 C 9.051660 4.946521 10.949371 2.421763 8.671777 30 C 10.032951 5.208665 12.125540 2.794252 9.787122 31 C 11.264386 6.620029 13.397122 4.229573 10.866924 32 H 4.832398 4.221650 4.844492 5.693783 5.970314 33 H 3.239831 3.839523 6.111255 4.610136 3.884120 34 H 2.644985 4.512839 5.148843 5.949107 4.135965 35 H 6.342227 4.879199 5.738594 4.915894 6.512685 36 H 6.020579 5.792047 4.340016 6.411935 6.495225 37 H 6.910548 4.657973 5.956821 5.393536 7.551830 38 H 3.706197 5.655067 5.089515 5.584822 3.186870 39 H 4.601342 7.259730 3.369525 7.387659 4.190739 40 H 4.716432 8.514386 2.161245 9.971983 6.020268 41 H 5.589512 9.419018 2.144021 9.810781 5.315659 42 H 1.080335 6.930129 4.875688 8.206713 3.150129 43 H 7.622423 1.079864 9.812705 2.942943 8.518557 44 H 3.134926 8.552259 5.900717 8.602985 1.080376 45 H 9.178652 2.745576 11.343459 2.162023 9.655668 46 H 7.215343 4.024588 8.804391 2.146265 6.909427 47 H 10.891883 5.076195 13.183342 3.404404 10.994682 48 H 9.318887 5.884797 11.090367 3.404816 8.700869 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750896 4.818793 6.824261 6.056711 6.956180 34 H 7.015409 6.353425 8.221963 7.663040 8.508054 35 H 6.210144 4.757928 7.160890 5.938364 7.045194 36 H 7.669190 6.419485 8.737466 7.657850 8.733874 37 H 6.493494 5.652918 7.607478 6.899563 7.785959 38 H 6.944181 5.172114 7.784650 6.247522 7.483241 39 H 8.780657 6.968225 9.661187 8.040837 9.333633 40 H 11.149558 10.204544 12.379716 11.532015 12.556116 41 H 11.192498 9.447383 12.121001 10.522473 11.817604 42 H 9.263701 8.440826 10.375444 9.645402 10.549625 43 H 2.930442 4.299416 4.259048 5.300300 5.283871 44 H 9.809228 8.158522 10.519598 8.993266 10.147700 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270212 3.313881 0.000000 34 H 9.872159 2.594749 1.778499 0.000000 35 H 8.294528 3.058488 4.278974 4.728824 0.000000 36 H 10.021382 2.493457 4.742652 4.532190 1.775994 37 H 9.104886 2.475120 4.897099 4.856678 1.774472 38 H 8.649781 4.034890 2.569637 3.478565 3.478437 39 H 10.483969 4.302102 4.508539 4.618770 3.515521 40 H 13.915354 4.512834 6.141362 4.679014 6.467921 41 H 12.962926 5.792888 6.572439 6.160342 5.545472 42 H 11.829401 4.755466 3.633466 2.541231 6.740818 43 H 6.623978 5.157244 4.670325 5.287187 5.937307 44 H 11.132210 6.907459 4.774197 5.187606 7.119974 45 H 4.583851 6.829564 6.007272 7.069172 6.643113 46 H 4.598123 5.586617 4.273169 5.818284 3.954974 47 H 2.675286 8.948474 7.739541 9.080438 8.161415 48 H 2.675750 8.057726 6.506991 8.166111 6.183187 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813987 0.000000 39 H 3.143453 4.684450 2.397744 0.000000 40 H 4.979151 6.186090 6.023263 4.948233 0.000000 41 H 4.515219 6.282285 4.737420 2.494679 4.297680 42 H 6.246849 7.042604 4.523127 5.258046 4.312495 43 H 6.830867 5.624810 6.643514 8.317697 9.353748 44 H 7.182728 8.308134 3.710952 4.566092 6.818804 45 H 7.950129 6.656926 7.497089 9.292697 11.200918 46 H 5.626318 5.096675 4.213164 5.940954 9.436969 47 H 9.706076 8.494140 8.831160 10.722209 13.289955 48 H 7.927349 7.346565 6.302319 8.005921 11.860428 41 42 43 44 45 41 H 0.000000 42 H 6.046252 0.000000 43 H 10.462230 7.600860 0.000000 44 H 5.546836 4.165933 9.359539 0.000000 45 H 11.636227 9.358127 2.296361 10.332104 0.000000 46 H 8.423869 7.820502 4.765318 7.320262 4.294493 47 H 13.174210 11.229159 4.716385 11.492252 2.455402 48 H 10.457919 10.006323 6.316238 8.899109 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691975639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270694979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003164 -0.000002084 2 9 0.000000320 -0.000002058 -0.000000401 3 9 -0.000000300 0.000001780 0.000000300 4 8 -0.000000185 0.000001485 0.000000559 5 7 0.000000169 -0.000000900 0.000002909 6 7 0.000000067 -0.000000325 -0.000001474 7 7 -0.000000044 0.000000489 0.000003782 8 7 0.000000170 -0.000000678 0.000005085 9 7 -0.000000321 0.000001857 -0.000000358 10 6 -0.000000072 0.000000179 0.000000115 11 6 0.000000025 -0.000000358 -0.000001639 12 6 0.000000202 -0.000001197 0.000001353 13 6 -0.000000128 0.000000578 0.000000193 14 6 -0.000000210 0.000001061 -0.000002784 15 6 0.000000131 -0.000001139 -0.000001646 16 6 0.000000105 -0.000000513 -0.000000113 17 6 -0.000000327 0.000002111 0.000000477 18 6 0.000000226 -0.000001385 -0.000001570 19 6 0.000000060 -0.000000158 -0.000000003 20 6 -0.000000383 0.000002566 0.000000500 21 6 0.000000349 -0.000001527 0.000003694 22 6 0.000000432 -0.000002943 -0.000001944 23 6 -0.000000232 0.000001400 0.000000248 24 6 0.000000079 -0.000000703 -0.000001343 25 6 0.000000026 0.000000573 0.000005004 26 6 0.000000211 -0.000001666 -0.000001768 27 6 -0.000000145 0.000000888 -0.000000645 28 6 0.000000146 -0.000000960 -0.000001487 29 6 -0.000000289 0.000001537 -0.000000426 30 6 -0.000000149 0.000000605 -0.000000810 31 6 -0.000000148 0.000001239 -0.000000576 32 1 0.000000164 -0.000001255 -0.000001980 33 1 0.000000257 -0.000001351 0.000001463 34 1 0.000000383 -0.000002333 0.000000965 35 1 -0.000000346 0.000001965 -0.000002481 36 1 -0.000000285 0.000001583 -0.000002793 37 1 -0.000000170 0.000000640 -0.000004025 38 1 -0.000000238 0.000001623 0.000001722 39 1 -0.000000497 0.000003020 0.000000658 40 1 0.000000159 -0.000001081 -0.000000244 41 1 -0.000000592 0.000003778 0.000000759 42 1 0.000000466 -0.000002618 0.000003334 43 1 0.000000595 -0.000003929 -0.000002059 44 1 -0.000000146 0.000001463 0.000005919 45 1 0.000000418 -0.000002803 -0.000002314 46 1 -0.000000247 0.000001548 -0.000000354 47 1 0.000000245 -0.000001661 -0.000001835 48 1 -0.000000436 0.000002737 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000078 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 110 205 DE= 1.32D-11 DEPred=-2.47D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00300 0.00351 0.00430 0.00487 0.00652 Eigenvalues --- 0.00769 0.01106 0.01279 0.01515 0.01655 Eigenvalues --- 0.01859 0.01958 0.02016 0.02100 0.02129 Eigenvalues --- 0.02151 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02252 0.02257 0.02280 Eigenvalues --- 0.02286 0.02309 0.02325 0.02433 0.02506 Eigenvalues --- 0.02555 0.02784 0.03747 0.04217 0.04543 Eigenvalues --- 0.05002 0.05282 0.05494 0.05620 0.05662 Eigenvalues --- 0.05740 0.06006 0.06600 0.07026 0.07164 Eigenvalues --- 0.07898 0.08655 0.09072 0.09353 0.12665 Eigenvalues --- 0.14621 0.15362 0.15397 0.15905 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16040 0.16163 0.16179 0.16454 0.17237 Eigenvalues --- 0.18229 0.19893 0.22028 0.22131 0.22525 Eigenvalues --- 0.22991 0.23089 0.23295 0.24101 0.24258 Eigenvalues --- 0.24609 0.24898 0.24967 0.25211 0.25315 Eigenvalues --- 0.25930 0.25957 0.26777 0.27604 0.28393 Eigenvalues --- 0.29234 0.29723 0.30814 0.31381 0.32301 Eigenvalues --- 0.33049 0.33784 0.34232 0.34527 0.34540 Eigenvalues --- 0.34664 0.34741 0.34822 0.35307 0.35440 Eigenvalues --- 0.35500 0.35526 0.35579 0.35673 0.35719 Eigenvalues --- 0.35774 0.35987 0.36101 0.36369 0.36526 Eigenvalues --- 0.36692 0.40947 0.42162 0.42757 0.43168 Eigenvalues --- 0.43654 0.44289 0.44759 0.46096 0.46759 Eigenvalues --- 0.46963 0.47634 0.47685 0.47901 0.48556 Eigenvalues --- 0.48559 0.49448 0.49819 0.50867 0.52393 Eigenvalues --- 0.52686 0.53680 0.55292 0.56488 0.61380 Eigenvalues --- 0.65687 0.66012 1.29177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.94195349D-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= 3.00465852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.402635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705591 2.595686 2 9 0 -3.549867 -0.990096 1.769181 3 9 0 -6.992514 -0.954742 -1.395876 4 8 0 -0.814889 0.233559 -1.268219 5 7 0 -2.115179 2.018401 0.699872 6 7 0 1.554669 -1.054383 0.250368 7 7 0 -1.846319 2.725100 -0.422581 8 7 0 -3.654742 3.571717 0.625215 9 7 0 8.629433 0.996726 -1.668659 10 6 0 -1.513360 -0.223601 -0.136426 11 6 0 -0.879291 -1.582902 0.286755 12 6 0 -1.363330 0.816511 1.001539 13 6 0 -2.998599 -0.432838 -0.467600 14 6 0 -0.818275 -2.562449 -0.889758 15 6 0 0.488371 -1.411271 0.896983 16 6 0 -3.943185 -0.800811 0.488956 17 6 0 -3.470801 -0.251743 -1.767521 18 6 0 2.657443 -0.985997 1.075779 19 6 0 -5.286576 -0.982284 0.210856 20 6 0 -4.810220 -0.423504 -2.099737 21 6 0 -3.199228 2.529249 1.301050 22 6 0 2.415493 -1.303238 2.383776 23 6 0 -5.696063 -0.785838 -1.098629 24 6 0 3.952177 -0.574309 0.499658 25 6 0 -2.796534 3.644123 -0.421205 26 6 0 5.150538 -0.725542 1.208323 27 6 0 3.987658 -0.017205 -0.784430 28 6 0 6.355398 -0.321159 0.656518 29 6 0 5.187253 0.388669 -1.347555 30 6 0 6.376798 0.239232 -0.626047 31 6 0 7.622596 0.657921 -1.202962 32 1 0 -1.531826 -1.999897 1.058756 33 1 0 -0.308622 1.079663 1.102018 34 1 0 -1.729298 0.428590 1.951044 35 1 0 -0.158139 -2.178187 -1.668065 36 1 0 -1.813839 -2.714032 -1.313545 37 1 0 -0.436556 -3.528320 -0.550757 38 1 0 -1.009698 1.181032 -1.368055 39 1 0 -2.757247 0.024994 -2.533762 40 1 0 -5.983822 -1.264618 0.989180 41 1 0 -5.164374 -0.280509 -3.113269 42 1 0 -3.607897 2.119712 2.213406 43 1 0 3.100208 -1.310141 3.218776 44 1 0 -2.865043 4.390453 -1.199350 45 1 0 5.151563 -1.173687 2.195700 46 1 0 3.060919 0.095290 -1.334395 47 1 0 7.278851 -0.442969 1.210964 48 1 0 5.206555 0.821734 -2.341183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447322 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601468 4.266525 6.292170 0.000000 5 N 5.072935 3.500401 6.084418 2.958006 0.000000 6 N 2.560173 5.326087 8.704847 3.095110 4.807477 7 N 5.961468 4.637734 6.400926 2.826079 1.353370 8 N 7.157623 4.704232 5.976150 4.774218 2.188291 9 N 9.348759 12.810213 15.745725 9.483565 11.049907 10 C 3.851425 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111427 6.371603 2.391991 3.829813 12 C 3.662664 2.938375 6.369666 2.406745 1.449421 13 C 5.013806 2.370152 4.133453 2.419435 2.855171 14 C 3.921308 4.123572 6.400164 2.821508 5.019270 15 C 1.745436 4.152768 7.837682 3.015303 4.310450 16 C 5.233197 1.352592 3.588132 3.734142 3.366608 17 C 6.249755 3.613817 3.610372 2.745667 3.616531 18 C 2.534640 6.245920 9.961512 4.363340 5.652047 19 C 6.540936 2.333366 2.343623 4.864352 4.393291 20 C 7.397926 4.108290 2.353728 4.133501 4.589549 21 C 5.940826 3.567615 5.813830 4.190037 1.340725 22 C 1.715844 6.005107 10.144842 5.112161 5.864794 23 C 7.495842 3.587786 1.340772 4.989368 4.890920 24 C 3.982047 7.620054 11.114136 5.148102 6.601139 25 C 7.097687 5.180857 6.301252 4.034389 2.089026 26 C 4.706724 8.722476 12.421275 6.529889 7.783212 27 C 4.968612 8.017588 11.037074 4.833362 6.602383 28 C 6.080644 9.989983 13.519634 7.444820 8.787838 29 C 6.287028 9.378289 12.253726 6.004670 7.757158 30 C 6.760104 10.285282 13.444578 7.220303 8.777082 31 C 8.191296 11.677908 14.705079 8.448402 10.014786 32 H 2.775942 2.365775 6.077555 3.304109 4.076251 33 H 3.336584 3.903162 7.419749 2.567143 2.075234 34 H 3.342441 2.315213 6.388812 3.352288 2.059572 35 H 4.387225 4.972930 6.948350 2.531346 5.200815 36 H 4.788409 3.935600 5.469968 3.112595 5.151755 37 H 3.828394 4.638685 7.093526 3.848327 5.928572 38 H 5.213370 4.583504 6.352668 0.972432 2.489899 39 H 6.456335 4.491545 4.493568 2.327628 3.852573 40 H 6.947520 2.570584 2.608060 5.835945 5.082157 41 H 8.350638 5.191191 2.597329 4.752525 5.396538 42 H 5.819485 3.141911 5.825359 4.845635 2.128205 43 H 2.452852 6.813755 11.103349 6.151758 6.680145 44 H 8.044395 6.183160 6.756164 4.635477 3.129852 45 H 4.440709 8.713811 12.665937 7.041138 8.076662 46 H 4.896764 7.383274 10.108306 3.878838 5.884606 47 H 6.781885 10.856891 14.516521 8.491918 9.724575 48 H 7.107949 9.841379 12.363930 6.144509 8.017969 6 7 8 9 10 6 N 0.000000 7 N 5.128749 0.000000 8 N 6.977053 2.255001 0.000000 9 N 7.611965 10.690246 12.759051 0.000000 10 C 3.201969 2.981204 4.423805 10.330208 0.000000 11 C 2.490947 4.471820 5.864109 10.044599 1.558469 12 C 3.546719 2.429836 3.603241 10.344938 1.548969 13 C 4.651241 3.361896 4.202527 11.776983 1.536031 14 C 3.033977 5.406783 6.925943 10.125889 2.553598 15 C 1.297101 4.929664 6.486094 8.868927 2.546649 16 C 5.508867 4.202355 4.384150 12.882436 2.574553 17 C 5.474619 3.648205 4.514185 12.164873 2.548105 18 C 1.379164 6.025047 7.798682 6.864969 4.409794 19 C 6.841738 5.097185 4.855255 14.181127 3.864371 20 C 6.814163 4.638024 4.972151 13.521360 3.842374 21 C 6.045319 2.199915 1.323249 12.291665 3.533648 22 C 2.313953 6.501245 7.981571 7.766924 4.790921 23 C 7.380041 5.253975 5.111450 14.447225 4.328620 24 C 2.457776 6.734922 8.664324 5.389478 5.513592 25 C 6.438939 1.321936 1.355270 11.794812 4.084963 26 C 3.735785 7.970118 9.815263 4.831764 6.816731 27 C 2.840067 6.456505 8.560007 4.832804 5.542897 28 C 4.873354 8.815458 10.740501 3.509203 7.909212 29 C 4.222727 7.468977 9.602316 3.510192 6.836660 30 C 5.068971 8.593054 10.644383 2.595228 7.918871 31 C 6.470232 9.723301 11.790284 1.159907 9.240145 32 H 3.327752 4.961739 5.978094 10.939366 2.141034 33 H 2.958262 2.719628 4.199308 9.358011 2.164170 34 H 3.984463 3.304806 3.917193 10.987645 2.197615 35 H 2.806604 5.333235 7.109624 9.343528 2.828948 36 H 4.067813 5.511717 6.830692 11.088633 2.770946 37 H 3.275231 6.411639 7.883537 10.194014 3.500335 38 H 3.767273 1.994492 4.084698 9.645578 1.934833 39 H 5.244907 3.546470 4.833620 11.460766 2.712245 40 H 7.577525 5.918602 5.380263 15.024148 4.726070 41 H 7.553706 5.223310 5.576280 13.927935 4.711129 42 H 6.370281 3.227705 2.152409 12.887350 3.924272 43 H 3.356420 7.349203 8.728600 7.731817 5.807148 44 H 7.161130 2.101089 2.150113 11.994192 4.924058 45 H 4.090990 8.427710 10.126021 5.633786 7.124793 46 H 2.470225 5.641656 7.811895 5.650900 4.739287 47 H 5.836338 9.796625 11.662086 3.491278 8.897559 48 H 4.855124 7.552938 9.740868 3.492707 7.149191 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168595 3.087737 1.393788 3.843082 4.491974 17 C 3.564822 3.640095 1.394835 3.625703 4.911123 18 C 3.672512 4.406945 5.888872 4.292919 2.217589 19 C 4.448669 4.387790 2.448884 4.865591 5.831364 20 C 4.742547 4.799646 2.438428 4.687724 6.166935 21 C 4.829149 2.528577 3.455768 6.032741 5.411964 22 C 3.915522 4.547903 6.180642 4.770629 2.436396 23 C 5.075026 5.074525 2.792690 5.195458 6.528465 24 C 4.940210 5.517325 7.019180 5.351672 3.585572 25 C 5.612380 3.474717 4.082229 6.531048 6.171323 26 C 6.159805 6.697101 8.324832 6.588088 4.722601 27 C 5.223604 5.702441 7.005777 5.439334 4.124994 28 C 7.353193 7.809743 9.421962 7.673066 5.972284 29 C 6.584908 6.972189 8.273896 6.707089 5.509739 30 C 7.536856 7.930439 9.400789 7.725803 6.302170 31 C 8.917547 9.253747 10.702350 9.039757 7.719358 32 H 1.093468 2.822024 2.633791 2.149959 2.110414 33 H 2.842458 1.091674 3.462273 4.182332 2.623355 34 H 2.745627 1.089025 2.864092 4.224504 3.068256 35 H 2.166967 4.188971 3.543383 1.090504 2.754197 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726414 38 H 3.224087 2.423407 2.714982 3.778765 3.754283 39 H 3.750648 3.881734 2.129997 3.627288 4.936284 40 H 5.162455 5.067564 3.424270 5.647800 6.474511 41 H 5.623018 5.708155 3.422477 5.388861 7.022412 42 H 4.986644 2.864444 3.751606 6.271702 5.565989 43 H 4.950511 5.418668 7.180145 5.814021 3.496090 44 H 6.467820 4.457815 4.880311 7.254513 7.021397 45 H 6.338985 6.915977 8.606228 6.862047 4.846491 46 H 4.579270 5.054772 6.143941 4.723286 3.723812 47 H 8.289083 8.735985 10.413628 8.629524 6.866354 48 H 7.051657 7.371378 8.509337 7.061014 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795503 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134267 2.424456 0.000000 21 C 3.507459 4.150156 6.834347 4.228050 4.783241 22 C 6.653989 7.279242 1.367493 8.009149 8.549079 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898617 7.768188 1.475717 9.252265 9.141072 25 C 4.679811 4.176718 7.309229 5.291828 4.839213 26 C 9.122442 9.132777 2.510165 10.487812 10.500057 27 C 8.070552 7.526625 2.483628 9.377280 8.904930 28 C 10.311108 10.121016 3.780564 11.669244 11.501237 29 C 9.388958 8.691858 3.763269 10.677511 10.058572 30 C 10.432016 9.925685 4.269777 11.756989 11.303113 31 C 11.779549 11.144940 5.705074 13.089533 12.511939 32 H 2.752659 3.847532 4.310250 3.981534 4.817568 33 H 4.137882 4.472837 3.614579 5.461301 5.724957 34 H 2.924110 4.162140 4.691550 4.203932 5.160133 35 H 4.569078 3.833380 4.108223 5.591188 4.990702 36 H 3.382830 3.002413 5.356056 4.169250 3.852651 37 H 4.562538 4.628510 4.322251 5.530375 5.582845 38 H 3.997691 2.875665 4.910831 5.046244 4.189734 39 H 3.350407 1.082991 6.585572 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163344 8.900936 3.399592 1.083106 42 H 3.408166 4.635771 7.084780 4.055927 5.149439 43 H 7.571045 8.316341 2.212136 8.915897 9.573275 44 H 5.564350 4.715904 8.036186 6.059604 5.269592 45 H 9.261018 9.534268 2.740454 10.626899 10.874313 46 H 7.292809 6.555257 2.672249 8.557431 7.925259 47 H 11.250930 11.156297 4.655166 12.616696 12.534224 48 H 9.713912 8.762303 4.630496 10.948661 10.096767 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.794001 8.842635 0.000000 24 C 7.836893 2.538235 9.782014 0.000000 25 C 2.090758 7.714242 5.337670 8.011757 0.000000 26 C 8.962190 3.032473 11.089383 1.400410 9.214406 27 C 7.904744 3.763391 9.719257 1.400180 7.717675 28 C 9.991553 4.412567 12.187460 2.421603 10.032089 29 C 9.051533 4.946517 10.949337 2.421763 8.671618 30 C 10.032853 5.208664 12.125513 2.794252 9.786994 31 C 11.264272 6.620027 13.397090 4.229572 10.866776 32 H 4.832401 4.221652 4.844493 5.693784 5.970321 33 H 3.239832 3.839522 6.111256 4.610084 3.884117 34 H 2.644986 4.512846 5.148841 5.949075 4.135965 35 H 6.342224 4.879194 5.738596 4.915907 6.512686 36 H 6.020581 5.792044 4.340021 6.411947 6.495236 37 H 6.910549 4.657967 5.956826 5.393564 7.551835 38 H 3.706191 5.655066 5.089518 5.584780 3.186867 39 H 4.601351 7.259726 3.369525 7.387636 4.190768 40 H 4.716424 8.514393 2.161245 9.971972 6.020276 41 H 5.589521 9.419016 2.144021 9.810763 5.315694 42 H 1.080335 6.930141 4.875677 8.206668 3.150129 43 H 7.622433 1.079864 9.812709 2.942942 8.518554 44 H 3.134926 8.552250 5.900747 8.602906 1.080376 45 H 9.178663 2.745585 11.343457 2.162023 9.655659 46 H 7.215204 4.024581 8.804357 2.146265 6.909261 47 H 10.891847 5.076199 13.183329 3.404404 10.994621 48 H 9.318727 5.884791 11.090325 3.404816 8.700669 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147610 8.073925 7.526061 8.390386 33 H 5.750869 4.818696 6.824217 6.056610 6.956103 34 H 7.015397 6.353356 8.221936 7.662965 8.507999 35 H 6.210140 4.757971 7.160894 5.938408 7.045219 36 H 7.669189 6.419518 8.737472 7.657885 8.733896 37 H 6.493500 5.652982 7.607499 6.899632 7.786007 38 H 6.944152 5.172036 7.784607 6.247436 7.483173 39 H 8.780636 6.968191 9.661160 8.040797 9.333597 40 H 11.149556 10.204516 12.379706 11.531982 12.556092 41 H 11.192481 9.447355 12.120978 10.522439 11.817574 42 H 9.263684 8.440728 10.375404 9.645290 10.549542 43 H 2.930449 4.299408 4.259051 5.300292 5.283868 44 H 9.809171 8.158378 10.519509 8.993093 10.147558 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270129 3.313878 0.000000 34 H 9.872096 2.594749 1.778499 0.000000 35 H 8.294557 3.058488 4.278971 4.728823 0.000000 36 H 10.021408 2.493457 4.742651 4.532191 1.775994 37 H 9.104940 2.475121 4.897095 4.856678 1.774472 38 H 8.649705 4.034890 2.569639 3.478564 3.478435 39 H 10.483929 4.302095 4.508546 4.618772 3.515508 40 H 13.915325 4.512842 6.141358 4.679007 6.467931 41 H 12.962891 5.792883 6.572445 6.160343 5.545465 42 H 11.829302 4.755467 3.633469 2.541232 6.740814 43 H 6.623974 5.157246 4.670327 5.287198 5.937301 44 H 11.132044 6.907466 4.774193 5.187606 7.119976 45 H 4.583852 6.829565 6.007275 7.069187 6.643089 46 H 4.598123 5.586616 4.273044 5.818193 3.955043 47 H 2.675286 8.948476 7.739511 9.080423 8.161410 48 H 2.675750 8.057727 6.506869 8.166017 6.183248 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813986 0.000000 39 H 3.143439 4.684437 2.397755 0.000000 40 H 4.979167 6.186106 6.023261 4.948233 0.000000 41 H 4.515211 6.282277 4.737427 2.494679 4.297680 42 H 6.246847 7.042603 4.523120 5.258047 4.312475 43 H 6.830864 5.624802 6.643515 8.317696 9.353757 44 H 7.182742 8.308140 3.710950 4.566127 6.818818 45 H 7.950112 6.656906 7.497079 9.292681 11.200927 46 H 5.626365 5.096760 4.213061 5.940915 9.436932 47 H 9.706075 8.494149 8.831124 10.722184 13.289951 48 H 7.927397 7.346652 6.302212 8.005874 11.860385 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462230 7.600878 0.000000 44 H 5.546882 4.165933 9.359532 0.000000 45 H 11.636214 9.358148 2.296380 10.332086 0.000000 46 H 8.423839 7.820376 4.765307 7.320088 4.294493 47 H 13.174188 11.229137 4.716392 11.492179 2.455404 48 H 10.457879 10.006178 6.316228 8.898891 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833512 0.0627593 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2708477339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2287196509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000004 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000489 -0.000003147 -0.000002108 2 9 0.000000371 -0.000002098 -0.000000414 3 9 -0.000000266 0.000001764 0.000000323 4 8 -0.000000311 0.000001519 0.000000528 5 7 0.000000183 -0.000000663 0.000003120 6 7 0.000000004 -0.000000381 -0.000001451 7 7 -0.000000019 0.000000539 0.000003651 8 7 0.000000226 -0.000000720 0.000005193 9 7 -0.000000278 0.000001719 -0.000000319 10 6 0.000000027 0.000000134 0.000000146 11 6 0.000000047 -0.000000354 -0.000001671 12 6 0.000000189 -0.000001245 0.000001363 13 6 0.000000007 0.000000582 0.000000195 14 6 -0.000000204 0.000001087 -0.000002768 15 6 0.000000126 -0.000001101 -0.000001633 16 6 0.000000009 -0.000000603 -0.000000075 17 6 -0.000000341 0.000002176 0.000000444 18 6 0.000000237 -0.000001316 -0.000001614 19 6 0.000000013 -0.000000205 -0.000000104 20 6 -0.000000470 0.000002580 0.000000540 21 6 0.000000208 -0.000001597 0.000003740 22 6 0.000000434 -0.000002921 -0.000001914 23 6 -0.000000193 0.000001387 0.000000262 24 6 0.000000139 -0.000000714 -0.000001316 25 6 -0.000000001 0.000000472 0.000004865 26 6 0.000000142 -0.000001527 -0.000001763 27 6 -0.000000148 0.000000765 -0.000000591 28 6 0.000000119 -0.000000981 -0.000001447 29 6 -0.000000237 0.000001509 -0.000000483 30 6 -0.000000178 0.000000556 -0.000000808 31 6 -0.000000134 0.000001378 -0.000000650 32 1 0.000000139 -0.000001285 -0.000001980 33 1 0.000000221 -0.000001334 0.000001415 34 1 0.000000429 -0.000002299 0.000000959 35 1 -0.000000362 0.000001964 -0.000002455 36 1 -0.000000317 0.000001576 -0.000002813 37 1 -0.000000170 0.000000634 -0.000004026 38 1 -0.000000210 0.000001619 0.000001702 39 1 -0.000000474 0.000003102 0.000000660 40 1 0.000000187 -0.000001119 -0.000000278 41 1 -0.000000580 0.000003811 0.000000774 42 1 0.000000521 -0.000002611 0.000003322 43 1 0.000000589 -0.000003959 -0.000002039 44 1 -0.000000145 0.000001468 0.000005887 45 1 0.000000404 -0.000002702 -0.000002275 46 1 -0.000000253 0.000001503 -0.000000375 47 1 0.000000241 -0.000001592 -0.000001814 48 1 -0.000000405 0.000002628 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000062 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 110 206 DE= 8.05D-11 DEPred=-5.40D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00300 0.00352 0.00435 0.00496 0.00543 Eigenvalues --- 0.00703 0.01104 0.01278 0.01516 0.01636 Eigenvalues --- 0.01860 0.01958 0.02016 0.02100 0.02127 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02299 0.02322 0.02444 0.02508 Eigenvalues --- 0.02554 0.02780 0.03737 0.04168 0.04553 Eigenvalues --- 0.05003 0.05297 0.05496 0.05620 0.05668 Eigenvalues --- 0.05760 0.06007 0.06602 0.07010 0.07142 Eigenvalues --- 0.07905 0.08664 0.09094 0.09353 0.12686 Eigenvalues --- 0.14623 0.15365 0.15465 0.15909 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16040 0.16168 0.16179 0.16450 0.17240 Eigenvalues --- 0.18228 0.19985 0.22032 0.22131 0.22578 Eigenvalues --- 0.22993 0.23091 0.23292 0.24101 0.24268 Eigenvalues --- 0.24611 0.24896 0.24972 0.25235 0.25332 Eigenvalues --- 0.25942 0.25954 0.26785 0.27604 0.28378 Eigenvalues --- 0.29234 0.29708 0.30772 0.31426 0.32298 Eigenvalues --- 0.33164 0.33785 0.34228 0.34527 0.34540 Eigenvalues --- 0.34666 0.34759 0.34829 0.35296 0.35458 Eigenvalues --- 0.35500 0.35537 0.35606 0.35682 0.35722 Eigenvalues --- 0.35787 0.36003 0.36126 0.36374 0.36595 Eigenvalues --- 0.36684 0.40945 0.42210 0.42759 0.43166 Eigenvalues --- 0.43653 0.44312 0.44977 0.46096 0.46759 Eigenvalues --- 0.47012 0.47668 0.47706 0.47945 0.48547 Eigenvalues --- 0.48740 0.49452 0.49826 0.50892 0.52393 Eigenvalues --- 0.52686 0.53686 0.55280 0.56520 0.61389 Eigenvalues --- 0.65841 0.66017 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.02681574D-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= 2.99539369D-03 Quartic linear search produced a step of -0.84078. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 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D118 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.501879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705536 2.595684 2 9 0 -3.549863 -0.990123 1.769171 3 9 0 -6.992507 -0.954777 -1.395890 4 8 0 -0.814897 0.233602 -1.268210 5 7 0 -2.115219 2.018408 0.699896 6 7 0 1.554681 -1.054363 0.250362 7 7 0 -1.846382 2.725113 -0.422558 8 7 0 -3.654808 3.571699 0.625257 9 7 0 8.629482 0.996618 -1.668674 10 6 0 -1.513365 -0.223577 -0.136423 11 6 0 -0.879280 -1.582875 0.286744 12 6 0 -1.363351 0.816527 1.001551 13 6 0 -2.998601 -0.432830 -0.467603 14 6 0 -0.818251 -2.562407 -0.889781 15 6 0 0.488379 -1.411237 0.896976 16 6 0 -3.943183 -0.800828 0.488948 17 6 0 -3.470804 -0.251724 -1.767521 18 6 0 2.657453 -0.985973 1.075777 19 6 0 -5.286571 -0.982316 0.210844 20 6 0 -4.810221 -0.423499 -2.099741 21 6 0 -3.199272 2.529236 1.301085 22 6 0 2.415495 -1.303197 2.383777 23 6 0 -5.696059 -0.785859 -1.098639 24 6 0 3.952194 -0.574309 0.499655 25 6 0 -2.796612 3.644121 -0.421171 26 6 0 5.150546 -0.725509 1.208343 27 6 0 3.987693 -0.017263 -0.784457 28 6 0 6.355414 -0.321154 0.656535 29 6 0 5.187295 0.388584 -1.347585 30 6 0 6.376831 0.239178 -0.626056 31 6 0 7.622638 0.657838 -1.202974 32 1 0 -1.531811 -1.999888 1.058738 33 1 0 -0.308647 1.079695 1.102031 34 1 0 -1.729311 0.428592 1.951053 35 1 0 -0.158115 -2.178129 -1.668081 36 1 0 -1.813811 -2.713994 -1.313573 37 1 0 -0.436523 -3.528278 -0.550791 38 1 0 -1.009725 1.181072 -1.368042 39 1 0 -2.757253 0.025032 -2.533759 40 1 0 -5.983814 -1.264670 0.989164 41 1 0 -5.164376 -0.280495 -3.113271 42 1 0 -3.607926 2.119690 2.213444 43 1 0 3.100206 -1.310098 3.218781 44 1 0 -2.865141 4.390452 -1.199313 45 1 0 5.151558 -1.173607 2.195742 46 1 0 3.060961 0.095208 -1.334440 47 1 0 7.278859 -0.442939 1.210998 48 1 0 5.206611 0.821604 -2.341232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072912 3.500401 6.084413 2.958008 0.000000 6 N 2.560173 5.326095 8.704855 3.095128 4.807512 7 N 5.961451 4.637726 6.400904 2.826078 1.353370 8 N 7.157597 4.704228 5.976140 4.774223 2.188291 9 N 9.348760 12.810245 15.745758 9.483610 11.050013 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371602 2.391990 3.829814 12 C 3.662642 2.938377 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123568 6.400161 2.821504 5.019269 15 C 1.745436 4.152765 7.837681 3.015304 4.310455 16 C 5.233184 1.352592 3.588132 3.734143 3.366607 17 C 6.249747 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245926 9.961518 4.363354 5.652079 19 C 6.540924 2.333366 2.343623 4.864352 4.393289 20 C 7.397918 4.108290 2.353728 4.133502 4.589544 21 C 5.940797 3.567618 5.813833 4.190042 1.340725 22 C 1.715843 6.005103 10.144840 5.112162 5.864801 23 C 7.495833 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620068 11.114150 5.148129 6.601196 25 C 7.097667 5.180849 6.301228 4.034391 2.089026 26 C 4.706722 8.722480 12.421285 6.529910 7.783247 27 C 4.968615 8.017619 11.037100 4.833407 6.602484 28 C 6.080643 9.989995 13.519649 7.444848 8.787893 29 C 6.287031 9.378323 12.253756 6.004718 7.757269 30 C 6.760105 10.285307 13.444604 7.220342 8.777170 31 C 8.191297 11.677937 14.705108 8.448445 10.014885 32 H 2.775942 2.365772 6.077553 3.304108 4.076253 33 H 3.336565 3.903166 7.419749 2.567140 2.075234 34 H 3.342413 2.315220 6.388816 3.352288 2.059572 35 H 4.387234 4.972928 6.948352 2.531344 5.200816 36 H 4.788420 3.935597 5.469965 3.112589 5.151750 37 H 3.828416 4.638679 7.093520 3.848324 5.928571 38 H 5.213359 4.583503 6.352662 0.972432 2.489903 39 H 6.456330 4.491545 4.493568 2.327630 3.852568 40 H 6.947507 2.570584 2.608060 5.835946 5.082155 41 H 8.350632 5.191191 2.597330 4.752527 5.396532 42 H 5.819451 3.141923 5.825378 4.845642 2.128205 43 H 2.452851 6.813749 11.103346 6.151758 6.680149 44 H 8.044377 6.183149 6.756129 4.635477 3.129852 45 H 4.440705 8.713804 12.665940 7.041150 8.076668 46 H 4.896769 7.383315 10.108337 3.878894 5.884731 47 H 6.781882 10.856896 14.516534 8.491942 9.724617 48 H 7.107953 9.841423 12.363967 6.144565 8.018105 6 7 8 9 10 6 N 0.000000 7 N 5.128790 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690380 12.759191 0.000000 10 C 3.201987 2.981199 4.423805 10.330248 0.000000 11 C 2.490947 4.471818 5.864109 10.044601 1.558469 12 C 3.546748 2.429837 3.603241 10.345010 1.548969 13 C 4.651253 3.361881 4.202523 11.777020 1.536031 14 C 3.033963 5.406775 6.925940 10.125857 2.553597 15 C 1.297101 4.929672 6.486099 8.868928 2.546651 16 C 5.508876 4.202342 4.384145 12.882470 2.574553 17 C 5.474631 3.648182 4.514179 12.164911 2.548105 18 C 1.379164 6.025089 7.798717 6.864970 4.409807 19 C 6.841746 5.097168 4.855248 14.181160 3.864371 20 C 6.814173 4.638000 4.972142 13.521397 3.842375 21 C 6.045351 2.199915 1.323249 12.291778 3.533651 22 C 2.313953 6.501261 7.981578 7.766926 4.790922 23 C 7.380050 5.253953 5.111441 14.447259 4.328620 24 C 2.457777 6.734994 8.664389 5.389479 5.513615 25 C 6.438980 1.321936 1.355270 11.794964 4.084959 26 C 3.735788 7.970171 9.815306 4.831764 6.816747 27 C 2.840065 6.456626 8.560126 4.832805 5.542937 28 C 4.873356 8.815534 10.740569 3.509203 7.909234 29 C 4.222726 7.469114 9.602454 3.510193 6.836703 30 C 5.068972 8.593167 10.644494 2.595228 7.918906 31 C 6.470233 9.723426 11.790412 1.159907 9.240183 32 H 3.327751 4.961736 5.978094 10.939365 2.141035 33 H 2.958299 2.719633 4.199308 9.358091 2.164170 34 H 3.984484 3.304807 3.917193 10.987706 2.197616 35 H 2.806589 5.333231 7.109626 9.343494 2.828948 36 H 4.067802 5.511701 6.830685 11.088602 2.770943 37 H 3.275209 6.411633 7.883534 10.193958 3.500334 38 H 3.767304 1.994492 4.084704 9.645657 1.934833 39 H 5.244921 3.546448 4.833615 11.460806 2.712246 40 H 7.577531 5.918587 5.380257 15.024179 4.726070 41 H 7.553716 5.223285 5.576270 13.927971 4.711129 42 H 6.370307 3.227705 2.152409 12.887446 3.924278 43 H 3.356420 7.349218 8.728603 7.731820 5.807147 44 H 7.161173 2.101088 2.150113 11.994364 4.924053 45 H 4.090996 8.427733 10.126028 5.633785 7.124799 46 H 2.470220 5.641803 7.812039 5.650901 4.739338 47 H 5.836341 9.796688 11.662140 3.491278 8.897577 48 H 4.855121 7.553103 9.741039 3.492708 7.149242 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843079 4.491973 17 C 3.564823 3.640094 1.394835 3.625703 4.911125 18 C 3.672512 4.406969 5.888882 4.292910 2.217589 19 C 4.448667 4.387791 2.448884 4.865588 5.831363 20 C 4.742547 4.799645 2.438428 4.687724 6.166936 21 C 4.829151 2.528576 3.455772 6.032742 5.411968 22 C 3.915522 4.547907 6.180642 4.770629 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528465 24 C 4.940211 5.517367 7.019199 5.351655 3.585572 25 C 5.612378 3.474718 4.082216 6.531041 6.171330 26 C 6.159807 6.697125 8.324845 6.588084 4.722602 27 C 5.223604 5.702516 7.005811 5.439296 4.124994 28 C 7.353195 7.809781 9.421982 7.673055 5.972285 29 C 6.584909 6.972269 8.273934 6.707050 5.509740 30 C 7.536858 7.930501 9.400820 7.725776 6.302171 31 C 8.917548 9.253815 10.702385 9.039727 7.719360 32 H 1.093468 2.822028 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462273 4.182334 2.623364 34 H 2.745628 1.089025 2.864095 4.224505 3.068256 35 H 2.166967 4.188972 3.543384 1.090504 2.754196 36 H 2.171127 4.245855 2.706123 1.092575 3.447286 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423409 2.714977 3.778760 3.754289 39 H 3.750651 3.881732 2.129997 3.627290 4.936288 40 H 5.162452 5.067565 3.424270 5.647796 6.474509 41 H 5.623018 5.708153 3.422477 5.388862 7.022414 42 H 4.986648 2.864443 3.751619 6.271708 5.565989 43 H 4.950511 5.418669 7.180143 5.814023 3.496090 44 H 6.467816 4.457815 4.880294 7.254503 7.021404 45 H 6.338990 6.915979 8.606233 6.862058 4.846494 46 H 4.579268 5.054867 6.143982 4.723232 3.723811 47 H 8.289086 8.736013 10.413644 8.629519 6.866355 48 H 7.051656 7.371473 8.509383 7.060963 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795513 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507463 4.150158 6.834375 4.228054 4.783244 22 C 6.653987 7.279244 1.367493 8.009146 8.549080 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898633 7.768208 1.475717 9.252279 9.141090 25 C 4.679798 4.176698 7.309272 5.291810 4.839189 26 C 9.122450 9.132793 2.510165 10.487819 10.500072 27 C 8.070583 7.526657 2.483628 9.377308 8.904958 28 C 10.311123 10.121039 3.780564 11.669258 11.501258 29 C 9.388993 8.691894 3.763270 10.677544 10.058606 30 C 10.432043 9.925716 4.269778 11.757014 11.303142 31 C 11.779580 11.144975 5.705075 13.089563 12.511973 32 H 2.752657 3.847533 4.310249 3.981532 4.817568 33 H 4.137884 4.472834 3.614612 5.461302 5.724954 34 H 2.924116 4.162142 4.691567 4.203937 5.160136 35 H 4.569077 3.833384 4.108213 5.591188 4.990706 36 H 3.382826 3.002410 5.356048 4.169246 3.852648 37 H 4.562532 4.628509 4.322236 5.530368 5.582842 38 H 3.997689 2.875657 4.910858 5.046240 4.189726 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408182 4.635784 7.084800 4.055946 5.149455 43 H 7.571041 8.316341 2.212137 8.915893 9.573274 44 H 5.564332 4.715877 8.036232 6.059579 5.269558 45 H 9.261017 9.534278 2.740454 10.626898 10.874322 46 H 7.292849 6.555294 2.672249 8.557467 7.925292 47 H 11.250941 11.156317 4.655166 12.616706 12.534242 48 H 9.713955 8.762346 4.630497 10.948702 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.794004 8.842634 0.000000 24 C 7.836947 2.538235 9.782029 0.000000 25 C 2.090758 7.714256 5.337647 8.011832 0.000000 26 C 8.962221 3.032469 11.089393 1.400410 9.214461 27 C 7.904847 3.763395 9.719285 1.400180 7.717804 28 C 9.991605 4.412565 12.187477 2.421603 10.032170 29 C 9.051649 4.946521 10.949370 2.421763 8.671767 30 C 10.032944 5.208665 12.125539 2.794252 9.787118 31 C 11.264376 6.620028 13.397120 4.229573 10.866917 32 H 4.832403 4.221651 4.844492 5.693783 5.970317 33 H 3.239830 3.839531 6.111256 4.610136 3.884121 34 H 2.644985 4.512844 5.148845 5.949107 4.135965 35 H 6.342228 4.879193 5.738598 4.915888 6.512683 36 H 6.020581 5.792044 4.340017 6.411931 6.495221 37 H 6.910549 4.657970 5.956821 5.393534 7.551829 38 H 3.706198 5.655075 5.089512 5.584827 3.186870 39 H 4.601353 7.259730 3.369525 7.387658 4.190750 40 H 4.716428 8.514390 2.161245 9.971985 6.020260 41 H 5.589523 9.419018 2.144021 9.810780 5.315667 42 H 1.080335 6.930135 4.875695 8.206711 3.150129 43 H 7.622431 1.079864 9.812707 2.942943 8.518567 44 H 3.134926 8.552268 5.900715 8.602988 1.080376 45 H 9.178661 2.745577 11.343461 2.162023 9.655680 46 H 7.215330 4.024587 8.804390 2.146265 6.909414 47 H 10.891885 5.076196 13.183343 3.404404 10.994688 48 H 9.318871 5.884796 11.090365 3.404816 8.700852 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750900 4.818785 6.824262 6.056702 6.956175 34 H 7.015411 6.353419 8.221963 7.663032 8.508049 35 H 6.210137 4.757925 7.160884 5.938362 7.045190 36 H 7.669185 6.419483 8.737462 7.657848 8.733872 37 H 6.493490 5.652920 7.607476 6.899567 7.785960 38 H 6.944187 5.172113 7.784655 6.247520 7.483242 39 H 8.780656 6.968223 9.661186 8.040835 9.333631 40 H 11.149561 10.204543 12.379718 11.532013 12.556115 41 H 11.192497 9.447382 12.121000 10.522471 11.817603 42 H 9.263703 8.440817 10.375443 9.645391 10.549618 43 H 2.930443 4.299415 4.259048 5.300298 5.283871 44 H 9.809235 8.158516 10.519602 8.993256 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270205 3.313885 0.000000 34 H 9.872152 2.594754 1.778499 0.000000 35 H 8.294525 3.058488 4.278971 4.728824 0.000000 36 H 10.021379 2.493458 4.742650 4.532193 1.775994 37 H 9.104888 2.475119 4.897099 4.856680 1.774472 38 H 8.649780 4.034891 2.569639 3.478566 3.478432 39 H 10.483967 4.302097 4.508542 4.618773 3.515513 40 H 13.915353 4.512839 6.141360 4.679013 6.467930 41 H 12.962925 5.792883 6.572442 6.160346 5.545469 42 H 11.829390 4.755472 3.633465 2.541231 6.740821 43 H 6.623977 5.157245 4.670333 5.287193 5.937301 44 H 11.132202 6.907461 4.774197 5.187606 7.119971 45 H 4.583851 6.829564 6.007280 7.069178 6.643104 46 H 4.598123 5.586616 4.273156 5.818274 3.954975 47 H 2.675286 8.948474 7.739544 9.080439 8.161407 48 H 2.675750 8.057726 6.506977 8.166100 6.183188 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813983 0.000000 39 H 3.143437 4.684438 2.397745 0.000000 40 H 4.979163 6.186099 6.023258 4.948233 0.000000 41 H 4.515209 6.282275 4.737418 2.494678 4.297680 42 H 6.246854 7.042608 4.523128 5.258057 4.312494 43 H 6.830865 5.624806 6.643523 8.317698 9.353752 44 H 7.182723 8.308132 3.710951 4.566101 6.818795 45 H 7.950123 6.656919 7.497098 9.292697 11.200922 46 H 5.626318 5.096680 4.213159 5.940951 9.436968 47 H 9.706070 8.494136 8.831165 10.722208 13.289957 48 H 7.927349 7.346572 6.302313 8.005918 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046265 0.000000 43 H 10.462230 7.600866 0.000000 44 H 5.546843 4.165933 9.359550 0.000000 45 H 11.636226 9.358134 2.296364 10.332116 0.000000 46 H 8.423868 7.820489 4.765316 7.320250 4.294493 47 H 13.174209 11.229161 4.716386 11.492259 2.455403 48 H 10.457917 10.006306 6.316236 8.899092 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691374715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270094104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000531 -0.000003282 -0.000002073 2 9 0.000000342 -0.000002122 -0.000000420 3 9 -0.000000269 0.000001778 0.000000302 4 8 -0.000000279 0.000001587 0.000000487 5 7 0.000000045 -0.000000814 0.000002909 6 7 -0.000000021 -0.000000297 -0.000001448 7 7 0.000000077 0.000000608 0.000003702 8 7 0.000000175 -0.000000781 0.000005153 9 7 -0.000000262 0.000001753 -0.000000359 10 6 -0.000000023 0.000000170 0.000000059 11 6 0.000000018 -0.000000319 -0.000001648 12 6 0.000000265 -0.000001248 0.000001356 13 6 -0.000000100 0.000000591 0.000000298 14 6 -0.000000197 0.000000940 -0.000002779 15 6 0.000000226 -0.000001272 -0.000001726 16 6 0.000000087 -0.000000456 -0.000000067 17 6 -0.000000382 0.000002101 0.000000386 18 6 0.000000257 -0.000001500 -0.000001556 19 6 -0.000000000 -0.000000215 -0.000000111 20 6 -0.000000393 0.000002602 0.000000530 21 6 0.000000264 -0.000001502 0.000003790 22 6 0.000000351 -0.000002692 -0.000001875 23 6 -0.000000216 0.000001352 0.000000314 24 6 0.000000086 -0.000000641 -0.000001307 25 6 0.000000052 0.000000460 0.000004961 26 6 0.000000217 -0.000001690 -0.000001808 27 6 -0.000000178 0.000000991 -0.000000605 28 6 0.000000112 -0.000000841 -0.000001491 29 6 -0.000000194 0.000001428 -0.000000444 30 6 -0.000000081 0.000000561 -0.000000838 31 6 -0.000000268 0.000001326 -0.000000554 32 1 0.000000138 -0.000001140 -0.000001954 33 1 0.000000264 -0.000001382 0.000001440 34 1 0.000000383 -0.000002308 0.000000962 35 1 -0.000000368 0.000001965 -0.000002448 36 1 -0.000000299 0.000001571 -0.000002789 37 1 -0.000000164 0.000000633 -0.000004030 38 1 -0.000000199 0.000001647 0.000001740 39 1 -0.000000465 0.000003101 0.000000673 40 1 0.000000191 -0.000001115 -0.000000263 41 1 -0.000000598 0.000003809 0.000000771 42 1 0.000000467 -0.000002623 0.000003316 43 1 0.000000583 -0.000003927 -0.000002061 44 1 -0.000000148 0.000001461 0.000005916 45 1 0.000000408 -0.000002733 -0.000002293 46 1 -0.000000246 0.000001449 -0.000000387 47 1 0.000000231 -0.000001601 -0.000001814 48 1 -0.000000419 0.000002618 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001625 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 0.000000055 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 110 207 DE= -7.59D-11 DEPred=-2.50D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00300 0.00350 0.00428 0.00495 0.00504 Eigenvalues --- 0.00703 0.01104 0.01279 0.01517 0.01627 Eigenvalues --- 0.01860 0.01960 0.02021 0.02100 0.02130 Eigenvalues --- 0.02151 0.02178 0.02197 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02295 0.02322 0.02446 0.02509 Eigenvalues --- 0.02554 0.02779 0.03737 0.04159 0.04610 Eigenvalues --- 0.05004 0.05298 0.05506 0.05620 0.05670 Eigenvalues --- 0.05771 0.06008 0.06612 0.07012 0.07155 Eigenvalues --- 0.07924 0.08687 0.09091 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15493 0.15911 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16040 0.16173 0.16179 0.16454 0.17240 Eigenvalues --- 0.18229 0.20002 0.22033 0.22131 0.22643 Eigenvalues --- 0.23018 0.23098 0.23294 0.24102 0.24281 Eigenvalues --- 0.24613 0.24895 0.24973 0.25239 0.25351 Eigenvalues --- 0.25949 0.25976 0.26784 0.27605 0.28410 Eigenvalues --- 0.29235 0.29719 0.30855 0.31457 0.32306 Eigenvalues --- 0.33176 0.33793 0.34308 0.34527 0.34540 Eigenvalues --- 0.34666 0.34773 0.34824 0.35311 0.35475 Eigenvalues --- 0.35500 0.35539 0.35625 0.35687 0.35735 Eigenvalues --- 0.35811 0.36071 0.36317 0.36379 0.36661 Eigenvalues --- 0.36875 0.40947 0.42206 0.42758 0.43168 Eigenvalues --- 0.43655 0.44372 0.45364 0.46097 0.46780 Eigenvalues --- 0.47027 0.47671 0.47720 0.47975 0.48555 Eigenvalues --- 0.49112 0.49450 0.49835 0.51070 0.52413 Eigenvalues --- 0.52686 0.53722 0.55301 0.56602 0.61463 Eigenvalues --- 0.65869 0.66013 1.29351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.62080986D-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= 3.00375552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00001 0.00001 3.13981 D3 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 -0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35832 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 -0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00000 -0.00000 -1.02875 D11 1.05701 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0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00000 -0.00000 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98849 D34 -0.81769 0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22810 -0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17815 -0.00000 0.00000 -0.00000 -0.00000 1.17814 D37 -2.93424 0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 -0.00000 0.00000 -0.00000 -0.00000 -2.95948 D42 -2.99692 0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06724 D50 1.15203 -0.00000 0.00000 -0.00001 -0.00001 1.15202 D51 -1.99535 -0.00000 0.00000 -0.00001 -0.00001 -1.99536 D52 -0.96662 0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16919 0.00000 0.00000 -0.00001 -0.00001 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07165 0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 D64 -1.22092 -0.00000 0.00000 -0.00001 -0.00001 -1.22093 D65 -2.17151 -0.00000 0.00000 -0.00001 -0.00001 -2.17152 D66 0.96039 0.00000 0.00000 -0.00001 -0.00001 0.96038 D67 -0.10447 -0.00000 0.00000 -0.00001 -0.00001 -0.10449 D68 3.02742 0.00000 0.00000 -0.00001 -0.00001 3.02742 D69 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 -0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D77 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13047 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 -0.00001 -0.00001 -2.92712 D90 0.21615 -0.00000 0.00000 -0.00001 -0.00001 0.21614 D91 0.22934 -0.00000 0.00000 -0.00001 -0.00001 0.22933 D92 -2.91058 -0.00000 0.00000 -0.00001 -0.00001 -2.91060 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.155891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705509 2.595686 2 9 0 -3.549858 -0.990154 1.769162 3 9 0 -6.992504 -0.954786 -1.395896 4 8 0 -0.814899 0.233620 -1.268205 5 7 0 -2.115235 2.018408 0.699907 6 7 0 1.554686 -1.054354 0.250360 7 7 0 -1.846394 2.725122 -0.422541 8 7 0 -3.654838 3.571683 0.625264 9 7 0 8.629504 0.996561 -1.668687 10 6 0 -1.513366 -0.223569 -0.136422 11 6 0 -0.879276 -1.582866 0.286741 12 6 0 -1.363360 0.816530 1.001558 13 6 0 -2.998601 -0.432827 -0.467604 14 6 0 -0.818244 -2.562396 -0.889786 15 6 0 0.488383 -1.411225 0.896974 16 6 0 -3.943180 -0.800844 0.488942 17 6 0 -3.470806 -0.251705 -1.767520 18 6 0 2.657456 -0.985957 1.075778 19 6 0 -5.286567 -0.982338 0.210836 20 6 0 -4.810222 -0.423483 -2.099741 21 6 0 -3.199297 2.529221 1.301090 22 6 0 2.415494 -1.303168 2.383780 23 6 0 -5.696057 -0.785864 -1.098643 24 6 0 3.952200 -0.574302 0.499654 25 6 0 -2.796634 3.644120 -0.421156 26 6 0 5.150548 -0.725490 1.208351 27 6 0 3.987705 -0.017282 -0.784469 28 6 0 6.355419 -0.321149 0.656540 29 6 0 5.187312 0.388550 -1.347600 30 6 0 6.376844 0.239155 -0.626062 31 6 0 7.622655 0.657798 -1.202985 32 1 0 -1.531805 -1.999883 1.058734 33 1 0 -0.308658 1.079703 1.102042 34 1 0 -1.729320 0.428588 1.951058 35 1 0 -0.158111 -2.178114 -1.668086 36 1 0 -1.813805 -2.713985 -1.313577 37 1 0 -0.436513 -3.528266 -0.550798 38 1 0 -1.009725 1.181091 -1.368028 39 1 0 -2.757257 0.025067 -2.533753 40 1 0 -5.983807 -1.264708 0.989152 41 1 0 -5.164378 -0.280466 -3.113269 42 1 0 -3.607955 2.119666 2.213443 43 1 0 3.100202 -1.310061 3.218786 44 1 0 -2.865164 4.390456 -1.199294 45 1 0 5.151555 -1.173567 2.195759 46 1 0 3.060977 0.095178 -1.334458 47 1 0 7.278862 -0.442925 1.211011 48 1 0 5.206634 0.821547 -2.341257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447293 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601450 4.266524 6.292172 0.000000 5 N 5.072897 3.500414 6.084409 2.958007 0.000000 6 N 2.560173 5.326092 8.704857 3.095133 4.807523 7 N 5.961436 4.637740 6.400906 2.826077 1.353370 8 N 7.157583 4.704241 5.976122 4.774217 2.188291 9 N 9.348761 12.810258 15.745771 9.483628 11.050059 10 C 3.851405 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111413 6.371602 2.391991 3.829814 12 C 3.662629 2.938384 6.369663 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419436 2.855166 14 C 3.921325 4.123550 6.400160 2.821510 5.019270 15 C 1.745436 4.152758 7.837682 3.015304 4.310457 16 C 5.233177 1.352592 3.588132 3.734143 3.366611 17 C 6.249746 3.613817 3.610372 2.745669 3.616515 18 C 2.534640 6.245922 9.961519 4.363355 5.652084 19 C 6.540918 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108289 2.353728 4.133503 4.589533 21 C 5.940784 3.567630 5.813816 4.190038 1.340725 22 C 1.715843 6.005095 10.144839 5.112157 5.864793 23 C 7.495829 3.587786 1.340772 4.989369 4.890911 24 C 3.982048 7.620069 11.114154 5.148135 6.601213 25 C 7.097652 5.180862 6.301221 4.034387 2.089026 26 C 4.706721 8.722478 12.421288 6.529914 7.783257 27 C 4.968617 8.017629 11.037108 4.833421 6.602521 28 C 6.080642 9.989996 13.519654 7.444855 8.787911 29 C 6.287033 9.378335 12.253767 6.004735 7.757313 30 C 6.760105 10.285315 13.444612 7.220356 8.777205 31 C 8.191298 11.677948 14.705119 8.448461 10.014927 32 H 2.775941 2.365755 6.077555 3.304109 4.076249 33 H 3.336549 3.903170 7.419747 2.567140 2.075234 34 H 3.342399 2.315226 6.388813 3.352288 2.059572 35 H 4.387240 4.972914 6.948348 2.531351 5.200819 36 H 4.788424 3.935576 5.469962 3.112595 5.151749 37 H 3.828426 4.638658 7.093519 3.848329 5.928571 38 H 5.213345 4.583508 6.352669 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327631 3.852552 40 H 6.947499 2.570584 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597329 4.752528 5.396518 42 H 5.819440 3.141932 5.825355 4.845638 2.128205 43 H 2.452851 6.813740 11.103343 6.151752 6.680137 44 H 8.044362 6.183163 6.756123 4.635474 3.129851 45 H 4.440703 8.713795 12.665940 7.041150 8.076665 46 H 4.896772 7.383329 10.108347 3.878913 5.884779 47 H 6.781881 10.856895 14.516537 8.491948 9.724630 48 H 7.107956 9.841441 12.363981 6.144587 8.018161 6 7 8 9 10 6 N 0.000000 7 N 5.128799 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611967 10.690427 12.759252 0.000000 10 C 3.201992 2.981200 4.423800 10.330265 0.000000 11 C 2.490948 4.471818 5.864105 10.044602 1.558469 12 C 3.546759 2.429836 3.603241 10.345044 1.548969 13 C 4.651257 3.361883 4.202513 11.777035 1.536031 14 C 3.033961 5.406779 6.925935 10.125848 2.553598 15 C 1.297101 4.929672 6.486099 8.868929 2.546651 16 C 5.508876 4.202350 4.384144 12.882484 2.574552 17 C 5.474637 3.648175 4.514154 12.164926 2.548106 18 C 1.379164 6.025092 7.798724 6.864971 4.409809 19 C 6.841746 5.097177 4.855244 14.181173 3.864370 20 C 6.814178 4.637994 4.972114 13.521411 3.842375 21 C 6.045362 2.199915 1.323248 12.291833 3.533647 22 C 2.313953 6.501250 7.981572 7.766927 4.790918 23 C 7.380052 5.253955 5.111424 14.447272 4.328620 24 C 2.457777 6.735008 8.664410 5.389479 5.513621 25 C 6.438989 1.321936 1.355270 11.795021 4.084956 26 C 3.735789 7.970177 9.815320 4.831764 6.816751 27 C 2.840065 6.456663 8.560169 4.832806 5.542951 28 C 4.873357 8.815550 10.740595 3.509202 7.909241 29 C 4.222726 7.469159 9.602508 3.510193 6.836719 30 C 5.068973 8.593201 10.644539 2.595228 7.918919 31 C 6.470233 9.723468 11.790466 1.159907 9.240198 32 H 3.327750 4.961735 5.978086 10.939365 2.141034 33 H 2.958313 2.719630 4.199310 9.358129 2.164170 34 H 3.984493 3.304807 3.917193 10.987738 2.197616 35 H 2.806590 5.333236 7.109622 9.343487 2.828950 36 H 4.067801 5.511705 6.830676 11.088596 2.770944 37 H 3.275205 6.411636 7.883528 10.193939 3.500334 38 H 3.767306 1.994491 4.084700 9.645681 1.934833 39 H 5.244930 3.546433 4.833584 11.460823 2.712247 40 H 7.577529 5.918599 5.380260 15.024191 4.726069 41 H 7.553723 5.223274 5.576235 13.927986 4.711130 42 H 6.370319 3.227705 2.152409 12.887501 3.924273 43 H 3.356420 7.349202 8.728594 7.731822 5.807142 44 H 7.161182 2.101088 2.150113 11.994425 4.924051 45 H 4.090997 8.427726 10.126027 5.633784 7.124798 46 H 2.470220 5.641852 7.812091 5.650902 4.739357 47 H 5.836342 9.796699 11.662160 3.491277 8.897582 48 H 4.855121 7.553163 9.741108 3.492709 7.149263 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843068 4.491971 17 C 3.564829 3.640089 1.394835 3.625712 4.911129 18 C 3.672513 4.406974 5.888884 4.292912 2.217589 19 C 4.448664 4.387792 2.448884 4.865579 5.831361 20 C 4.742552 4.799640 2.438428 4.687731 6.166940 21 C 4.829147 2.528576 3.455761 6.032737 5.411969 22 C 3.915522 4.547900 6.180639 4.770634 2.436396 23 C 5.075025 5.074522 2.792690 5.195454 6.528465 24 C 4.940212 5.517381 7.019204 5.351654 3.585573 25 C 5.612376 3.474717 4.082211 6.531039 6.171330 26 C 6.159808 6.697132 8.324848 6.588086 4.722602 27 C 5.223605 5.702546 7.005823 5.439287 4.124995 28 C 7.353196 7.809795 9.421988 7.673054 5.972285 29 C 6.584910 6.972303 8.273948 6.707039 5.509741 30 C 7.536859 7.930527 9.400831 7.725770 6.302172 31 C 8.917549 9.253846 10.702398 9.039719 7.719361 32 H 1.093467 2.822024 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182336 2.623366 34 H 2.745628 1.089025 2.864094 4.224504 3.068258 35 H 2.166967 4.188975 3.543383 1.090504 2.754198 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778766 3.754286 39 H 3.750660 3.881725 2.129997 3.627308 4.936295 40 H 5.162446 5.067568 3.424270 5.647782 6.474504 41 H 5.623025 5.708147 3.422477 5.388874 7.022419 42 H 4.986643 2.864444 3.751605 6.271699 5.565991 43 H 4.950510 5.418660 7.180139 5.814028 3.496090 44 H 6.467814 4.457815 4.880290 7.254503 7.021404 45 H 6.338991 6.915976 8.606233 6.862065 4.846494 46 H 4.579270 5.054906 6.143998 4.723218 3.723813 47 H 8.289086 8.736023 10.413649 8.629521 6.866355 48 H 7.051657 7.371516 8.509401 7.060948 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795517 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507460 4.150137 6.834383 4.228048 4.783220 22 C 6.653982 7.279244 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634195 1.386008 1.384998 24 C 7.898636 7.768215 1.475717 9.252282 9.141096 25 C 4.679802 4.176680 7.309276 5.291813 4.839171 26 C 9.122451 9.132799 2.510165 10.487820 10.500077 27 C 8.070594 7.526668 2.483629 9.377318 8.904969 28 C 10.311127 10.121047 3.780564 11.669261 11.501265 29 C 9.389005 8.691908 3.763270 10.677555 10.058618 30 C 10.432052 9.925728 4.269778 11.757023 11.303152 31 C 11.779592 11.144989 5.705076 13.089574 12.511985 32 H 2.752650 3.847540 4.310248 3.981528 4.817574 33 H 4.137885 4.472830 3.614619 5.461303 5.724950 34 H 2.924117 4.162138 4.691573 4.203937 5.160131 35 H 4.569068 3.833391 4.108217 5.591179 4.990710 36 H 3.382812 3.002422 5.356050 4.169234 3.852657 37 H 4.562521 4.628520 4.322236 5.530358 5.582851 38 H 3.997695 2.875660 4.910855 5.046247 4.189731 39 H 3.350407 1.082991 6.585590 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408175 4.635760 7.084811 4.055934 5.149428 43 H 7.571035 8.316340 2.212137 8.915888 9.573273 44 H 5.564338 4.715860 8.036236 6.059585 5.269541 45 H 9.261012 9.534281 2.740454 10.626894 10.874325 46 H 7.292863 6.555308 2.672250 8.557480 7.925304 47 H 11.250942 11.156324 4.655166 12.616708 12.534249 48 H 9.713972 8.762363 4.630497 10.948718 10.096823 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793988 8.842632 0.000000 24 C 7.836968 2.538235 9.782033 0.000000 25 C 2.090758 7.714246 5.337640 8.011850 0.000000 26 C 8.962235 3.032468 11.089396 1.400410 9.214471 27 C 7.904887 3.763396 9.719294 1.400180 7.717845 28 C 9.991630 4.412565 12.187482 2.421604 10.032191 29 C 9.051699 4.946522 10.949381 2.421763 8.671818 30 C 10.032985 5.208666 12.125549 2.794253 9.787158 31 C 11.264425 6.620030 13.397132 4.229573 10.866967 32 H 4.832396 4.221650 4.844493 5.693783 5.970313 33 H 3.239833 3.839522 6.111254 4.610153 3.884120 34 H 2.644986 4.512838 5.148842 5.949120 4.135965 35 H 6.342225 4.879200 5.738594 4.915889 6.512683 36 H 6.020572 5.792048 4.340015 6.411931 6.495219 37 H 6.910544 4.657978 5.956820 5.393529 7.551827 38 H 3.706194 5.655062 5.089518 5.584831 3.186867 39 H 4.601327 7.259731 3.369525 7.387667 4.190723 40 H 4.716429 8.514384 2.161245 9.971986 6.020269 41 H 5.589494 9.419019 2.144021 9.810787 5.315643 42 H 1.080335 6.930133 4.875673 8.206733 3.150129 43 H 7.622423 1.079864 9.812703 2.942944 8.518554 44 H 3.134926 8.552258 5.900710 8.603005 1.080376 45 H 9.178661 2.745575 11.343460 2.162023 9.655676 46 H 7.215380 4.024589 8.804402 2.146265 6.909466 47 H 10.891905 5.076195 13.183347 3.404404 10.994704 48 H 9.318933 5.884798 11.090380 3.404817 8.700919 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750909 4.818821 6.824279 6.056742 6.956206 34 H 7.015418 6.353447 8.221976 7.663064 8.508074 35 H 6.210142 4.757917 7.160886 5.938352 7.045186 36 H 7.669188 6.419477 8.737463 7.657840 8.733867 37 H 6.493490 5.652903 7.607471 6.899547 7.785946 38 H 6.944187 5.172132 7.784661 6.247544 7.483258 39 H 8.780664 6.968236 9.661196 8.040849 9.333644 40 H 11.149559 10.204551 12.379719 11.532024 12.556123 41 H 11.192504 9.447392 12.121009 10.522483 11.817614 42 H 9.263719 8.440858 10.375468 9.645440 10.549659 43 H 2.930442 4.299417 4.259048 5.300301 5.283872 44 H 9.809245 8.158557 10.519624 8.993309 10.147738 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270241 3.313882 0.000000 34 H 9.872181 2.594749 1.778499 0.000000 35 H 8.294519 3.058488 4.278977 4.728826 0.000000 36 H 10.021374 2.493457 4.742652 4.532190 1.775994 37 H 9.104871 2.475119 4.897102 4.856678 1.774472 38 H 8.649801 4.034890 2.569634 3.478564 3.478439 39 H 10.483982 4.302107 4.508536 4.618768 3.515530 40 H 13.915363 4.512831 6.141362 4.679014 6.467918 41 H 12.962938 5.792891 6.572436 6.160340 5.545478 42 H 11.829439 4.755463 3.633469 2.541232 6.740816 43 H 6.623979 5.157244 4.670322 5.287184 5.937309 44 H 11.132255 6.907457 4.774196 5.187606 7.119972 45 H 4.583851 6.829563 6.007277 7.069175 6.643114 46 H 4.598123 5.586618 4.273203 5.818309 3.954958 47 H 2.675286 8.948472 7.739556 9.080449 8.161412 48 H 2.675750 8.057727 6.507026 8.166140 6.183172 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813988 0.000000 39 H 3.143460 4.684458 2.397744 0.000000 40 H 4.979145 6.186082 6.023266 4.948233 0.000000 41 H 4.515224 6.282290 4.737421 2.494678 4.297680 42 H 6.246841 7.042599 4.523124 5.258032 4.312488 43 H 6.830869 5.624815 6.643508 8.317698 9.353745 44 H 7.182722 8.308131 3.710949 4.566075 6.818806 45 H 7.950130 6.656928 7.497090 9.292703 11.200916 46 H 5.626307 5.096657 4.213187 5.940965 9.436979 47 H 9.706073 8.494134 8.831168 10.722218 13.289957 48 H 7.927337 7.346545 6.302345 8.005935 11.860441 41 42 43 44 45 41 H 0.000000 42 H 6.046234 0.000000 43 H 10.462230 7.600863 0.000000 44 H 5.546819 4.165933 9.359536 0.000000 45 H 11.636232 9.358136 2.296359 10.332111 0.000000 46 H 8.423879 7.820537 4.765319 7.320302 4.294493 47 H 13.174218 11.229182 4.716385 11.492275 2.455402 48 H 10.457931 10.006367 6.316239 8.899163 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833543 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2688897963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2267617185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3698 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2383 721. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003193 -0.000002087 2 9 0.000000302 -0.000002047 -0.000000281 3 9 -0.000000250 0.000001757 0.000000318 4 8 -0.000000223 0.000001379 0.000000604 5 7 0.000000464 -0.000001031 0.000002792 6 7 0.000000154 -0.000000372 -0.000001512 7 7 -0.000000285 0.000000359 0.000003958 8 7 0.000000207 -0.000000452 0.000004934 9 7 -0.000000123 0.000001962 -0.000000452 10 6 -0.000000016 0.000000158 0.000000042 11 6 0.000000015 -0.000000410 -0.000001579 12 6 0.000000210 -0.000001106 0.000001458 13 6 -0.000000113 0.000000553 0.000000020 14 6 -0.000000233 0.000001081 -0.000002747 15 6 -0.000000019 -0.000000991 -0.000001657 16 6 0.000000105 -0.000000527 -0.000000302 17 6 -0.000000244 0.000002095 0.000000643 18 6 0.000000229 -0.000001356 -0.000001558 19 6 0.000000105 -0.000000154 0.000000118 20 6 -0.000000312 0.000002555 0.000000509 21 6 0.000000439 -0.000001492 0.000003641 22 6 0.000000460 -0.000002989 -0.000001988 23 6 -0.000000351 0.000001455 0.000000146 24 6 -0.000000059 -0.000000665 -0.000001416 25 6 -0.000000119 0.000000647 0.000005070 26 6 0.000000345 -0.000001621 -0.000001714 27 6 -0.000000084 0.000000861 -0.000000725 28 6 0.000000259 -0.000000830 -0.000001750 29 6 -0.000000134 0.000001492 -0.000000306 30 6 0.000000088 0.000000673 -0.000000871 31 6 -0.000000821 0.000000965 -0.000000257 32 1 0.000000176 -0.000001204 -0.000002016 33 1 0.000000222 -0.000001365 0.000001496 34 1 0.000000385 -0.000002323 0.000000958 35 1 -0.000000325 0.000001986 -0.000002529 36 1 -0.000000266 0.000001584 -0.000002791 37 1 -0.000000162 0.000000640 -0.000004032 38 1 -0.000000284 0.000001582 0.000001700 39 1 -0.000000507 0.000002992 0.000000677 40 1 0.000000122 -0.000001076 -0.000000240 41 1 -0.000000604 0.000003760 0.000000742 42 1 0.000000474 -0.000002635 0.000003409 43 1 0.000000628 -0.000003944 -0.000002040 44 1 -0.000000142 0.000001444 0.000005936 45 1 0.000000396 -0.000002829 -0.000002263 46 1 -0.000000246 0.000001546 -0.000000349 47 1 0.000000154 -0.000001637 -0.000001830 48 1 -0.000000468 0.000002721 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005936 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000105 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 110 208 DE= 3.96D-11 DEPred=-1.16D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00300 0.00352 0.00466 0.00498 0.00627 Eigenvalues --- 0.00758 0.01106 0.01281 0.01522 0.01657 Eigenvalues --- 0.01860 0.01961 0.02017 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02197 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02252 0.02257 0.02280 Eigenvalues --- 0.02286 0.02311 0.02328 0.02442 0.02508 Eigenvalues --- 0.02557 0.02788 0.03756 0.04207 0.04591 Eigenvalues --- 0.05005 0.05298 0.05502 0.05620 0.05669 Eigenvalues --- 0.05764 0.06013 0.06608 0.07046 0.07194 Eigenvalues --- 0.07918 0.08673 0.09084 0.09354 0.12683 Eigenvalues --- 0.14622 0.15364 0.15451 0.15909 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16169 0.16179 0.16451 0.17239 Eigenvalues --- 0.18242 0.19985 0.22030 0.22132 0.22611 Eigenvalues --- 0.23007 0.23093 0.23293 0.24098 0.24273 Eigenvalues --- 0.24614 0.24902 0.24972 0.25234 0.25340 Eigenvalues --- 0.25946 0.25962 0.26785 0.27604 0.28399 Eigenvalues --- 0.29235 0.29709 0.30828 0.31442 0.32300 Eigenvalues --- 0.33166 0.33789 0.34278 0.34527 0.34541 Eigenvalues --- 0.34665 0.34764 0.34826 0.35306 0.35473 Eigenvalues --- 0.35500 0.35538 0.35615 0.35683 0.35731 Eigenvalues --- 0.35803 0.36063 0.36204 0.36371 0.36603 Eigenvalues --- 0.36730 0.40956 0.42189 0.42753 0.43170 Eigenvalues --- 0.43656 0.44383 0.45210 0.46096 0.46776 Eigenvalues --- 0.46982 0.47680 0.47718 0.47944 0.48556 Eigenvalues --- 0.48961 0.49457 0.49817 0.50953 0.52414 Eigenvalues --- 0.52686 0.53702 0.55316 0.56560 0.61448 Eigenvalues --- 0.65829 0.66013 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.66830100D-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= 2.99660414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 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0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.670736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705590 2.595681 2 9 0 -3.549866 -0.990088 1.769180 3 9 0 -6.992513 -0.954751 -1.395878 4 8 0 -0.814891 0.233565 -1.268223 5 7 0 -2.115182 2.018403 0.699877 6 7 0 1.554669 -1.054380 0.250365 7 7 0 -1.846338 2.725098 -0.422582 8 7 0 -3.654744 3.571721 0.625239 9 7 0 8.629440 0.996711 -1.668656 10 6 0 -1.513360 -0.223597 -0.136430 11 6 0 -0.879291 -1.582898 0.286748 12 6 0 -1.363328 0.816513 1.001537 13 6 0 -2.998599 -0.432836 -0.467602 14 6 0 -0.818272 -2.562442 -0.889767 15 6 0 0.488371 -1.411268 0.896978 16 6 0 -3.943185 -0.800807 0.488955 17 6 0 -3.470802 -0.251745 -1.767524 18 6 0 2.657443 -0.985995 1.075778 19 6 0 -5.286575 -0.982284 0.210855 20 6 0 -4.810221 -0.423510 -2.099739 21 6 0 -3.199221 2.529253 1.301070 22 6 0 2.415491 -1.303237 2.383774 23 6 0 -5.696063 -0.785843 -1.098630 24 6 0 3.952178 -0.574309 0.499658 25 6 0 -2.796552 3.644123 -0.421193 26 6 0 5.150536 -0.725527 1.208332 27 6 0 3.987664 -0.017222 -0.784437 28 6 0 6.355398 -0.321147 0.656527 29 6 0 5.187260 0.388648 -1.347562 30 6 0 6.376802 0.239225 -0.626045 31 6 0 7.622602 0.657910 -1.202959 32 1 0 -1.531826 -1.999896 1.058747 33 1 0 -0.308621 1.079667 1.102011 34 1 0 -1.729291 0.428590 1.951043 35 1 0 -0.158134 -2.178178 -1.668071 36 1 0 -1.813834 -2.714023 -1.313557 37 1 0 -0.436554 -3.528313 -0.550768 38 1 0 -1.009708 1.181037 -1.368061 39 1 0 -2.757248 0.024990 -2.533766 40 1 0 -5.983821 -1.264618 0.989180 41 1 0 -5.164375 -0.280519 -3.113272 42 1 0 -3.607877 2.119717 2.213432 43 1 0 3.100204 -1.310143 3.218775 44 1 0 -2.865072 4.390452 -1.199338 45 1 0 5.151558 -1.173657 2.195715 46 1 0 3.060927 0.095261 -1.334409 47 1 0 7.278848 -0.442946 1.210980 48 1 0 5.206566 0.821698 -2.341196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447319 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601470 4.266525 6.292170 0.000000 5 N 5.072932 3.500392 6.084422 2.958009 0.000000 6 N 2.560173 5.326088 8.704847 3.095114 4.807480 7 N 5.961471 4.637719 6.400915 2.826080 1.353369 8 N 7.157616 4.704221 5.976166 4.774227 2.188291 9 N 9.348759 12.810215 15.745731 9.483572 11.049919 10 C 3.851424 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111431 6.371600 2.391991 3.829813 12 C 3.662661 2.938373 6.369670 2.406745 1.449421 13 C 5.013804 2.370152 4.133453 2.419435 2.855171 14 C 3.921308 4.123579 6.400161 2.821506 5.019271 15 C 1.745436 4.152769 7.837679 3.015305 4.310450 16 C 5.233194 1.352592 3.588132 3.734142 3.366605 17 C 6.249752 3.613817 3.610372 2.745667 3.616537 18 C 2.534640 6.245919 9.961511 4.363344 5.652048 19 C 6.540931 2.333366 2.343623 4.864351 4.393290 20 C 7.397922 4.108290 2.353728 4.133500 4.589556 21 C 5.940816 3.567609 5.813851 4.190045 1.340725 22 C 1.715843 6.005104 10.144838 5.112163 5.864793 23 C 7.495837 3.587787 1.340772 4.989367 4.890923 24 C 3.982047 7.620054 11.114137 5.148108 6.601143 25 C 7.097687 5.180842 6.301249 4.034394 2.089026 26 C 4.706724 8.722473 12.421275 6.529893 7.783208 27 C 4.968613 8.017592 11.037078 4.833372 6.602399 28 C 6.080644 9.989981 13.519635 7.444825 8.787837 29 C 6.287029 9.378293 12.253731 6.004679 7.757175 30 C 6.760104 10.285283 13.444582 7.220310 8.777091 31 C 8.191295 11.677909 14.705083 8.448409 10.014796 32 H 2.775942 2.365780 6.077550 3.304108 4.076250 33 H 3.336585 3.903162 7.419752 2.567140 2.075235 34 H 3.342431 2.315214 6.388820 3.352288 2.059571 35 H 4.387224 4.972937 6.948352 2.531346 5.200817 36 H 4.788410 3.935610 5.469966 3.112591 5.151755 37 H 3.828395 4.638692 7.093520 3.848326 5.928572 38 H 5.213375 4.583499 6.352662 0.972432 2.489904 39 H 6.456333 4.491545 4.493568 2.327628 3.852582 40 H 6.947515 2.570584 2.608060 5.835945 5.082154 41 H 8.350634 5.191191 2.597330 4.752525 5.396547 42 H 5.819468 3.141912 5.825395 4.845644 2.128205 43 H 2.452852 6.813751 11.103345 6.151761 6.680143 44 H 8.044397 6.183143 6.756152 4.635482 3.129852 45 H 4.440708 8.713806 12.665936 7.041141 8.076651 46 H 4.896766 7.383281 10.108311 3.878850 5.884632 47 H 6.781884 10.856887 14.516521 8.491921 9.724570 48 H 7.107950 9.841386 12.363937 6.144520 8.017993 6 7 8 9 10 6 N 0.000000 7 N 5.128758 0.000000 8 N 6.977057 2.255001 0.000000 9 N 7.611964 10.690274 12.759067 0.000000 10 C 3.201971 2.981201 4.423810 10.330212 0.000000 11 C 2.490947 4.471819 5.864112 10.044598 1.558469 12 C 3.546718 2.429837 3.603242 10.344942 1.548969 13 C 4.651242 3.361886 4.202535 11.776988 1.536031 14 C 3.033975 5.406780 6.925949 10.125883 2.553598 15 C 1.297101 4.929668 6.486094 8.868926 2.546649 16 C 5.508868 4.202341 4.384150 12.882440 2.574553 17 C 5.474619 3.648198 4.514204 12.164879 2.548105 18 C 1.379164 6.025059 7.798683 6.864969 4.409796 19 C 6.841739 5.097171 4.855259 14.181131 3.864371 20 C 6.814163 4.638016 4.972173 13.521367 3.842374 21 C 6.045319 2.199914 1.323249 12.291672 3.533654 22 C 2.313953 6.501254 7.981567 7.766925 4.790921 23 C 7.380042 5.253964 5.111465 14.447230 4.328620 24 C 2.457776 6.734939 8.664328 5.389478 5.513594 25 C 6.438947 1.321936 1.355270 11.794840 4.084963 26 C 3.735787 7.970127 9.815257 4.831763 6.816732 27 C 2.840065 6.456534 8.560029 4.832804 5.542903 28 C 4.873355 8.815472 10.740499 3.509202 7.909213 29 C 4.222726 7.469009 9.602340 3.510192 6.836666 30 C 5.068971 8.593078 10.644395 2.595227 7.918875 31 C 6.470231 9.723326 11.790298 1.159907 9.240148 32 H 3.327752 4.961736 5.978095 10.939365 2.141034 33 H 2.958261 2.719633 4.199307 9.358013 2.164170 34 H 3.984457 3.304806 3.917192 10.987643 2.197616 35 H 2.806602 5.333235 7.109633 9.343521 2.828949 36 H 4.067811 5.511709 6.830700 11.088626 2.770946 37 H 3.275230 6.411636 7.883541 10.194007 3.500335 38 H 3.767283 1.994494 4.084707 9.645596 1.934832 39 H 5.244908 3.546469 4.833643 11.460773 2.712245 40 H 7.577525 5.918587 5.380262 15.024151 4.726070 41 H 7.553705 5.223305 5.576307 13.927942 4.711129 42 H 6.370276 3.227704 2.152409 12.887346 3.924280 43 H 3.356420 7.349213 8.728593 7.731818 5.807148 44 H 7.161141 2.101089 2.150113 11.994229 4.924058 45 H 4.090993 8.427712 10.126004 5.633785 7.124792 46 H 2.470221 5.641695 7.811928 5.650900 4.739297 47 H 5.836339 9.796634 11.662078 3.491277 8.897559 48 H 4.855121 7.552977 9.740902 3.492707 7.149199 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507427 2.898747 3.870190 2.494990 0.000000 16 C 3.168596 3.087738 1.393788 3.843086 4.491974 17 C 3.564818 3.640098 1.394835 3.625698 4.911121 18 C 3.672512 4.406943 5.888873 4.292918 2.217589 19 C 4.448669 4.387792 2.448884 4.865594 5.831363 20 C 4.742543 4.799650 2.438428 4.687720 6.166932 21 C 4.829152 2.528576 3.455780 6.032747 5.411962 22 C 3.915522 4.547900 6.180641 4.770628 2.436396 23 C 5.075023 5.074528 2.792690 5.195456 6.528463 24 C 4.940210 5.517325 7.019182 5.351670 3.585572 25 C 5.612381 3.474718 4.082225 6.531049 6.171326 26 C 6.159806 6.697095 8.324832 6.588091 4.722602 27 C 5.223603 5.702450 7.005783 5.439325 4.124993 28 C 7.353194 7.809739 9.421964 7.673068 5.972285 29 C 6.584907 6.972198 8.273902 6.707080 5.509738 30 C 7.536856 7.930441 9.400793 7.725799 6.302170 31 C 8.917546 9.253750 10.702354 9.039751 7.719358 32 H 1.093468 2.822025 2.633789 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182330 2.623355 34 H 2.745626 1.089025 2.864096 4.224504 3.068249 35 H 2.166967 4.188971 3.543387 1.090504 2.754196 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705962 4.019077 1.092491 2.726414 38 H 3.224087 2.423410 2.714977 3.778762 3.754289 39 H 3.750644 3.881737 2.129997 3.627281 4.936282 40 H 5.162455 5.067565 3.424270 5.647804 6.474510 41 H 5.623013 5.708159 3.422477 5.388855 7.022409 42 H 4.986648 2.864443 3.751625 6.271711 5.565982 43 H 4.950511 5.418666 7.180143 5.814021 3.496090 44 H 6.467820 4.457816 4.880304 7.254513 7.021401 45 H 6.338988 6.915966 8.606227 6.862055 4.846493 46 H 4.579267 5.054788 6.143948 4.723270 3.723810 47 H 8.289084 8.735978 10.413629 8.629528 6.866355 48 H 7.051654 7.371391 8.509345 7.061000 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795504 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134267 2.424456 0.000000 21 C 3.507465 4.150177 6.834342 4.228061 4.783266 22 C 6.653986 7.279241 1.367493 8.009146 8.549077 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898618 7.768191 1.475717 9.252265 9.141074 25 C 4.679801 4.176722 7.309239 5.291818 4.839216 26 C 9.122441 9.132779 2.510165 10.487811 10.500058 27 C 8.070557 7.526631 2.483628 9.377284 8.904935 28 C 10.311108 10.121019 3.780564 11.669244 11.501240 29 C 9.388963 8.691865 3.763269 10.677516 10.058578 30 C 10.432018 9.925690 4.269777 11.756991 11.303117 31 C 11.779552 11.144945 5.705074 13.089536 12.511945 32 H 2.752658 3.847527 4.310250 3.981532 4.817562 33 H 4.137883 4.472838 3.614579 5.461303 5.724959 34 H 2.924115 4.162146 4.691542 4.203938 5.160140 35 H 4.569083 3.833380 4.108221 5.591193 4.990702 36 H 3.382836 3.002406 5.356055 4.169254 3.852644 37 H 4.562540 4.628504 4.322251 5.530375 5.582838 38 H 3.997686 2.875659 4.910842 5.046238 4.189728 39 H 3.350407 1.082991 6.585573 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900936 3.399592 1.083106 42 H 3.408184 4.635799 7.084768 4.055953 5.149474 43 H 7.571042 8.316340 2.212137 8.915893 9.573272 44 H 5.564336 4.715903 8.036199 6.059588 5.269588 45 H 9.261015 9.534269 2.740454 10.626896 10.874314 46 H 7.292817 6.555264 2.672249 8.557438 7.925265 47 H 11.250929 11.156299 4.655166 12.616695 12.534226 48 H 9.713919 8.762311 4.630496 10.948668 10.096775 21 22 23 24 25 21 C 0.000000 22 C 6.883692 0.000000 23 C 4.794021 8.842632 0.000000 24 C 7.836891 2.538235 9.782015 0.000000 25 C 2.090758 7.714247 5.337666 8.011772 0.000000 26 C 8.962178 3.032472 11.089383 1.400410 9.214412 27 C 7.904757 3.763392 9.719262 1.400180 7.717705 28 C 9.991544 4.412567 12.187461 2.421603 10.032100 29 C 9.051547 4.946519 10.949343 2.421763 8.671651 30 C 10.032857 5.208664 12.125517 2.794252 9.787017 31 C 11.264277 6.620027 13.397094 4.229572 10.866802 32 H 4.832402 4.221651 4.844488 5.693784 5.970318 33 H 3.239829 3.839523 6.111259 4.610084 3.884120 34 H 2.644985 4.512837 5.148848 5.949068 4.135965 35 H 6.342232 4.879192 5.738599 4.915904 6.512690 36 H 6.020591 5.792044 4.340019 6.411944 6.495234 37 H 6.910553 4.657968 5.956822 5.393562 7.551836 38 H 3.706199 5.655075 5.089512 5.584794 3.186873 39 H 4.601373 7.259726 3.369525 7.387640 4.190779 40 H 4.716431 8.514390 2.161245 9.971973 6.020263 41 H 5.589549 9.419014 2.144021 9.810765 5.315701 42 H 1.080335 6.930123 4.875711 8.206658 3.150129 43 H 7.622422 1.079864 9.812706 2.942943 8.518559 44 H 3.134926 8.552259 5.900736 8.602926 1.080376 45 H 9.178641 2.745582 11.343456 2.162023 9.655655 46 H 7.215228 4.024583 8.804363 2.146265 6.909301 47 H 10.891832 5.076198 13.183330 3.404404 10.994626 48 H 9.318750 5.884793 11.090333 3.404816 8.700712 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453987 2.454445 1.435321 32 H 6.804436 6.147608 8.073925 7.526060 8.390386 33 H 5.750863 4.818705 6.824213 6.056618 6.956105 34 H 7.015384 6.353359 8.221926 7.662967 8.507995 35 H 6.210142 4.757959 7.160895 5.938397 7.045214 36 H 7.669192 6.419508 8.737473 7.657875 8.733892 37 H 6.493506 5.652970 7.607502 6.899620 7.786002 38 H 6.944162 5.172057 7.784619 6.247457 7.483189 39 H 8.780639 6.968197 9.661164 8.040805 9.333604 40 H 11.149554 10.204520 12.379706 11.531986 12.556094 41 H 11.192483 9.447360 12.120981 10.522445 11.817579 42 H 9.263662 8.440733 10.375385 9.645295 10.549535 43 H 2.930447 4.299411 4.259051 5.300295 5.283870 44 H 9.809183 8.158414 10.519527 8.993134 10.147590 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270130 3.313881 0.000000 34 H 9.872092 2.594750 1.778499 0.000000 35 H 8.294550 3.058489 4.278967 4.728822 0.000000 36 H 10.021402 2.493458 4.742650 4.532194 1.775994 37 H 9.104933 2.475120 4.897094 4.856677 1.774472 38 H 8.649722 4.034890 2.569641 3.478567 3.478434 39 H 10.483936 4.302089 4.508547 4.618777 3.515504 40 H 13.915327 4.512841 6.141360 4.679013 6.467937 41 H 12.962897 5.792876 6.572447 6.160351 5.545463 42 H 11.829297 4.755471 3.633463 2.541230 6.740823 43 H 6.623975 5.157246 4.670329 5.287188 5.937299 44 H 11.132079 6.907462 4.774196 5.187606 7.119980 45 H 4.583851 6.829567 6.007263 7.069168 6.643097 46 H 4.598122 5.586614 4.273061 5.818203 3.955023 47 H 2.675286 8.948477 7.739503 9.080409 8.161413 48 H 2.675749 8.057725 6.506882 8.166025 6.183232 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813985 0.000000 39 H 3.143427 4.684428 2.397750 0.000000 40 H 4.979173 6.186108 6.023256 4.948233 0.000000 41 H 4.515201 6.282268 4.737421 2.494679 4.297680 42 H 6.246863 7.042610 4.523129 5.258074 4.312497 43 H 6.830863 5.624802 6.643525 8.317696 9.353753 44 H 7.182737 8.308140 3.710955 4.566134 6.818799 45 H 7.950121 6.656919 7.497086 9.292684 11.200923 46 H 5.626350 5.096740 4.213088 5.940922 9.436939 47 H 9.706078 8.494155 8.831134 10.722188 13.289949 48 H 7.927383 7.346634 6.302237 8.005883 11.860392 41 42 43 44 45 41 H 0.000000 42 H 6.046288 0.000000 43 H 10.462228 7.600856 0.000000 44 H 5.546882 4.165933 9.359542 0.000000 45 H 11.636216 9.358116 2.296374 10.332089 0.000000 46 H 8.423844 7.820393 4.765311 7.320135 4.294493 47 H 13.174192 11.229111 4.716390 11.492192 2.455403 48 H 10.457887 10.006193 6.316232 8.898943 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833512 0.0627592 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2705266487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2283985859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000005 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000457 -0.000003122 -0.000002155 2 9 0.000000355 -0.000002094 -0.000000449 3 9 -0.000000367 0.000001779 0.000000298 4 8 -0.000000324 0.000001632 0.000000470 5 7 0.000000071 -0.000000640 0.000003031 6 7 -0.000000072 -0.000000363 -0.000001371 7 7 0.000000129 0.000000562 0.000003528 8 7 0.000000245 -0.000000803 0.000005062 9 7 -0.000000456 0.000001689 -0.000000253 10 6 -0.000000008 0.000000133 0.000000239 11 6 0.000000114 -0.000000344 -0.000001660 12 6 0.000000184 -0.000001237 0.000001238 13 6 -0.000000049 0.000000599 0.000000187 14 6 -0.000000219 0.000001059 -0.000002778 15 6 0.000000262 -0.000001186 -0.000001631 16 6 0.000000122 -0.000000582 0.000000025 17 6 -0.000000366 0.000002192 0.000000401 18 6 0.000000165 -0.000001332 -0.000001619 19 6 -0.000000113 -0.000000189 -0.000000196 20 6 -0.000000497 0.000002567 0.000000534 21 6 0.000000217 -0.000001626 0.000003842 22 6 0.000000479 -0.000002905 -0.000001856 23 6 -0.000000019 0.000001368 0.000000339 24 6 0.000000178 -0.000000756 -0.000001315 25 6 0.000000001 0.000000443 0.000005050 26 6 0.000000169 -0.000001523 -0.000001786 27 6 -0.000000219 0.000000795 -0.000000618 28 6 0.000000006 -0.000001075 -0.000001333 29 6 -0.000000334 0.000001528 -0.000000482 30 6 -0.000000225 0.000000549 -0.000000766 31 6 0.000000308 0.000001504 -0.000000850 32 1 0.000000147 -0.000001327 -0.000001962 33 1 0.000000218 -0.000001311 0.000001414 34 1 0.000000401 -0.000002316 0.000000958 35 1 -0.000000377 0.000001964 -0.000002424 36 1 -0.000000338 0.000001570 -0.000002809 37 1 -0.000000166 0.000000636 -0.000004030 38 1 -0.000000160 0.000001636 0.000001734 39 1 -0.000000474 0.000003092 0.000000670 40 1 0.000000214 -0.000001113 -0.000000261 41 1 -0.000000589 0.000003810 0.000000787 42 1 0.000000446 -0.000002598 0.000003350 43 1 0.000000596 -0.000003956 -0.000002054 44 1 -0.000000135 0.000001458 0.000005889 45 1 0.000000398 -0.000002726 -0.000002277 46 1 -0.000000247 0.000001507 -0.000000369 47 1 0.000000273 -0.000001602 -0.000001803 48 1 -0.000000401 0.000002656 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000001627 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 0.000000069 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 110 209 DE= -5.46D-12 DEPred=-6.67D-11 R= 8.18D-02 Trust test= 8.18D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00300 0.00355 0.00448 0.00499 0.00555 Eigenvalues --- 0.00709 0.01104 0.01281 0.01521 0.01641 Eigenvalues --- 0.01860 0.01963 0.02021 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02304 0.02325 0.02446 0.02509 Eigenvalues --- 0.02556 0.02783 0.03746 0.04177 0.04584 Eigenvalues --- 0.05004 0.05298 0.05501 0.05620 0.05670 Eigenvalues --- 0.05767 0.06012 0.06610 0.07025 0.07158 Eigenvalues --- 0.07923 0.08669 0.09093 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15482 0.15910 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16170 0.16179 0.16453 0.17240 Eigenvalues --- 0.18241 0.20009 0.22033 0.22131 0.22629 Eigenvalues --- 0.23008 0.23097 0.23290 0.24103 0.24274 Eigenvalues --- 0.24614 0.24895 0.24972 0.25236 0.25346 Eigenvalues --- 0.25948 0.25961 0.26784 0.27603 0.28395 Eigenvalues --- 0.29235 0.29717 0.30823 0.31435 0.32302 Eigenvalues --- 0.33168 0.33788 0.34271 0.34527 0.34540 Eigenvalues --- 0.34666 0.34764 0.34827 0.35305 0.35468 Eigenvalues --- 0.35500 0.35538 0.35619 0.35686 0.35731 Eigenvalues --- 0.35805 0.36059 0.36197 0.36374 0.36641 Eigenvalues --- 0.36708 0.40953 0.42206 0.42764 0.43170 Eigenvalues --- 0.43657 0.44349 0.45098 0.46096 0.46765 Eigenvalues --- 0.47027 0.47671 0.47707 0.47962 0.48557 Eigenvalues --- 0.48800 0.49453 0.49824 0.50952 0.52419 Eigenvalues --- 0.52686 0.53690 0.55299 0.56549 0.61445 Eigenvalues --- 0.65855 0.66013 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.12629644D-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= 3.00079538D-03 Quartic linear search produced a step of -0.55048. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.633812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705540 2.595684 2 9 0 -3.549862 -0.990127 1.769171 3 9 0 -6.992509 -0.954771 -1.395885 4 8 0 -0.814897 0.233596 -1.268212 5 7 0 -2.115213 2.018407 0.699893 6 7 0 1.554680 -1.054367 0.250361 7 7 0 -1.846370 2.725112 -0.422559 8 7 0 -3.654800 3.571699 0.625249 9 7 0 8.629477 0.996629 -1.668671 10 6 0 -1.513365 -0.223581 -0.136424 11 6 0 -0.879282 -1.582879 0.286744 12 6 0 -1.363347 0.816524 1.001549 13 6 0 -2.998601 -0.432832 -0.467602 14 6 0 -0.818254 -2.562413 -0.889779 15 6 0 0.488378 -1.411242 0.896976 16 6 0 -3.943182 -0.800830 0.488949 17 6 0 -3.470806 -0.251722 -1.767520 18 6 0 2.657451 -0.985975 1.075777 19 6 0 -5.286571 -0.982316 0.210846 20 6 0 -4.810223 -0.423495 -2.099738 21 6 0 -3.199267 2.529235 1.301078 22 6 0 2.415494 -1.303198 2.383777 23 6 0 -5.696061 -0.785856 -1.098635 24 6 0 3.952192 -0.574308 0.499655 25 6 0 -2.796600 3.644121 -0.421175 26 6 0 5.150544 -0.725510 1.208342 27 6 0 3.987689 -0.017257 -0.784455 28 6 0 6.355411 -0.321152 0.656534 29 6 0 5.187291 0.388593 -1.347583 30 6 0 6.376827 0.239184 -0.626054 31 6 0 7.622633 0.657847 -1.202972 32 1 0 -1.531813 -1.999890 1.058739 33 1 0 -0.308643 1.079689 1.102028 34 1 0 -1.729309 0.428591 1.951052 35 1 0 -0.158119 -2.178137 -1.668080 36 1 0 -1.813816 -2.713999 -1.313570 37 1 0 -0.436528 -3.528284 -0.550788 38 1 0 -1.009718 1.181068 -1.368041 39 1 0 -2.757255 0.025035 -2.533757 40 1 0 -5.983814 -1.264671 0.989167 41 1 0 -5.164379 -0.280488 -3.113268 42 1 0 -3.607925 2.119689 2.213435 43 1 0 3.100204 -1.310096 3.218781 44 1 0 -2.865125 4.390453 -1.199317 45 1 0 5.151558 -1.173612 2.195738 46 1 0 3.060957 0.095215 -1.334436 47 1 0 7.278857 -0.442939 1.210997 48 1 0 5.206606 0.821616 -2.341228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601458 4.266524 6.292170 0.000000 5 N 5.072911 3.500407 6.084415 2.958008 0.000000 6 N 2.560173 5.326092 8.704855 3.095127 4.807507 7 N 5.961449 4.637733 6.400911 2.826078 1.353370 8 N 7.157597 4.704235 5.976138 4.774220 2.188291 9 N 9.348759 12.810240 15.745756 9.483607 11.049999 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371602 2.391990 3.829814 12 C 3.662641 2.938380 6.369666 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855169 14 C 3.921319 4.123564 6.400162 2.821505 5.019270 15 C 1.745436 4.152763 7.837681 3.015304 4.310454 16 C 5.233183 1.352592 3.588132 3.734142 3.366610 17 C 6.249748 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245922 9.961517 4.363352 5.652072 19 C 6.540923 2.333366 2.343623 4.864352 4.393292 20 C 7.397919 4.108290 2.353728 4.133501 4.589543 21 C 5.940797 3.567623 5.813828 4.190039 1.340725 22 C 1.715843 6.005099 10.144839 5.112161 5.864795 23 C 7.495832 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620065 11.114149 5.148126 6.601186 25 C 7.097665 5.180856 6.301232 4.034389 2.089026 26 C 4.706722 8.722477 12.421284 6.529908 7.783240 27 C 4.968615 8.017615 11.037098 4.833403 6.602471 28 C 6.080643 9.989991 13.519648 7.444845 8.787883 29 C 6.287031 9.378319 12.253754 6.004714 7.757255 30 C 6.760104 10.285303 13.444602 7.220339 8.777158 31 C 8.191296 11.677932 14.705106 8.448442 10.014872 32 H 2.775942 2.365768 6.077554 3.304109 4.076253 33 H 3.336563 3.903167 7.419748 2.567140 2.075234 34 H 3.342412 2.315222 6.388816 3.352288 2.059572 35 H 4.387234 4.972925 6.948352 2.531345 5.200816 36 H 4.788419 3.935593 5.469966 3.112590 5.151751 37 H 3.828416 4.638675 7.093521 3.848325 5.928572 38 H 5.213356 4.583505 6.352667 0.972432 2.489901 39 H 6.456331 4.491545 4.493568 2.327629 3.852564 40 H 6.947506 2.570584 2.608060 5.835945 5.082160 41 H 8.350633 5.191191 2.597330 4.752526 5.396530 42 H 5.819453 3.141926 5.825368 4.845639 2.128205 43 H 2.452851 6.813745 11.103345 6.151757 6.680142 44 H 8.044375 6.183157 6.756135 4.635476 3.129852 45 H 4.440705 8.713801 12.665939 7.041149 8.076663 46 H 4.896769 7.383310 10.108335 3.878889 5.884717 47 H 6.781882 10.856893 14.516532 8.491940 9.724608 48 H 7.107953 9.841419 12.363965 6.144561 8.018089 6 7 8 9 10 6 N 0.000000 7 N 5.128784 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690361 12.759174 0.000000 10 C 3.201985 2.981201 4.423804 10.330244 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546745 2.429836 3.603241 10.345001 1.548969 13 C 4.651252 3.361886 4.202522 11.777017 1.536031 14 C 3.033965 5.406777 6.925939 10.125862 2.553597 15 C 1.297101 4.929670 6.486097 8.868928 2.546650 16 C 5.508874 4.202349 4.384148 12.882467 2.574552 17 C 5.474631 3.648185 4.514172 12.164909 2.548105 18 C 1.379164 6.025080 7.798710 6.864970 4.409805 19 C 6.841744 5.097176 4.855250 14.181157 3.864371 20 C 6.814173 4.638004 4.972136 13.521395 3.842374 21 C 6.045347 2.199915 1.323249 12.291765 3.533649 22 C 2.313953 6.501253 7.981573 7.766925 4.790920 23 C 7.380049 5.253960 5.111439 14.447257 4.328620 24 C 2.457777 6.734981 8.664379 5.389478 5.513612 25 C 6.438974 1.321936 1.355270 11.794944 4.084959 26 C 3.735788 7.970159 9.815299 4.831764 6.816745 27 C 2.840066 6.456609 8.560112 4.832805 5.542933 28 C 4.873356 8.815520 10.740559 3.509202 7.909231 29 C 4.222727 7.469095 9.602437 3.510192 6.836699 30 C 5.068972 8.593150 10.644480 2.595227 7.918902 31 C 6.470233 9.723408 11.790396 1.159907 9.240179 32 H 3.327751 4.961737 5.978093 10.939365 2.141035 33 H 2.958294 2.719631 4.199309 9.358080 2.164170 34 H 3.984481 3.304806 3.917193 10.987698 2.197616 35 H 2.806592 5.333232 7.109623 9.343500 2.828948 36 H 4.067803 5.511705 6.830684 11.088608 2.770943 37 H 3.275212 6.411635 7.883533 10.193966 3.500334 38 H 3.767298 1.994491 4.084701 9.645646 1.934833 39 H 5.244922 3.546447 4.833605 11.460805 2.712246 40 H 7.577529 5.918596 5.380261 15.024175 4.726070 41 H 7.553717 5.223287 5.576261 13.927970 4.711129 42 H 6.370304 3.227705 2.152409 12.887436 3.924275 43 H 3.356420 7.349208 8.728597 7.731819 5.807145 44 H 7.161166 2.101088 2.150113 11.994341 4.924053 45 H 4.090995 8.427724 10.126023 5.633785 7.124797 46 H 2.470221 5.641785 7.812022 5.650901 4.739334 47 H 5.836340 9.796674 11.662130 3.491277 8.897574 48 H 4.855122 7.553083 9.741020 3.492708 7.149238 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168592 3.087740 1.393788 3.843077 4.491972 17 C 3.564825 3.640092 1.394835 3.625706 4.911126 18 C 3.672512 4.406964 5.888880 4.292913 2.217589 19 C 4.448667 4.387792 2.448884 4.865587 5.831362 20 C 4.742549 4.799644 2.438428 4.687727 6.166937 21 C 4.829150 2.528576 3.455769 6.032740 5.411967 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195457 6.528465 24 C 4.940211 5.517360 7.019197 5.351658 3.585572 25 C 5.612378 3.474717 4.082218 6.531041 6.171328 26 C 6.159807 6.697120 8.324843 6.588086 4.722602 27 C 5.223605 5.702507 7.005808 5.439302 4.124995 28 C 7.353195 7.809774 9.421980 7.673058 5.972285 29 C 6.584909 6.972260 8.273931 6.707056 5.509740 30 C 7.536858 7.930492 9.400817 7.725781 6.302171 31 C 8.917548 9.253807 10.702381 9.039732 7.719359 32 H 1.093467 2.822027 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182333 2.623361 34 H 2.745629 1.089025 2.864095 4.224505 3.068256 35 H 2.166967 4.188972 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224086 2.423407 2.714980 3.778762 3.754286 39 H 3.750653 3.881729 2.129997 3.627295 4.936290 40 H 5.162451 5.067567 3.424270 5.647794 6.474507 41 H 5.623020 5.708151 3.422477 5.388866 7.022415 42 H 4.986646 2.864443 3.751613 6.271705 5.565989 43 H 4.950511 5.418664 7.180142 5.814024 3.496090 44 H 6.467816 4.457815 4.880297 7.254504 7.021402 45 H 6.338989 6.915976 8.606232 6.862058 4.846493 46 H 4.579269 5.054857 6.143979 4.723239 3.723812 47 H 8.289085 8.736007 10.413642 8.629522 6.866355 48 H 7.051657 7.371463 8.509379 7.060970 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507463 4.150151 6.834370 4.228053 4.783236 22 C 6.653984 7.279243 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898630 7.768207 1.475717 9.252276 9.141089 25 C 4.679804 4.176696 7.309263 5.291816 4.839189 26 C 9.122448 9.132792 2.510165 10.487817 10.500071 27 C 8.070580 7.526655 2.483628 9.377306 8.904957 28 C 10.311120 10.121037 3.780564 11.669256 11.501256 29 C 9.388989 8.691892 3.763270 10.677541 10.058604 30 C 10.432040 9.925714 4.269777 11.757011 11.303140 31 C 11.779576 11.144973 5.705075 13.089560 12.511971 32 H 2.752655 3.847535 4.310249 3.981531 4.817569 33 H 4.137885 4.472833 3.614605 5.461303 5.724953 34 H 2.924117 4.162141 4.691563 4.203937 5.160134 35 H 4.569075 3.833386 4.108216 5.591187 4.990708 36 H 3.382824 3.002415 5.356050 4.169245 3.852652 37 H 4.562530 4.628513 4.322240 5.530367 5.582846 38 H 3.997692 2.875660 4.910850 5.046244 4.189730 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408179 4.635773 7.084797 4.055940 5.149444 43 H 7.571039 8.316340 2.212137 8.915891 9.573273 44 H 5.564339 4.715877 8.036223 6.059588 5.269560 45 H 9.261015 9.534277 2.740454 10.626896 10.874321 46 H 7.292845 6.555292 2.672250 8.557464 7.925290 47 H 11.250938 11.156316 4.655165 12.616704 12.534241 48 H 9.713952 8.762344 4.630496 10.948699 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793999 8.842633 0.000000 24 C 7.836940 2.538235 9.782027 0.000000 25 C 2.090758 7.714249 5.337651 8.011820 0.000000 26 C 8.962216 3.032469 11.089392 1.400410 9.214450 27 C 7.904834 3.763394 9.719283 1.400180 7.717787 28 C 9.991598 4.412565 12.187475 2.421603 10.032156 29 C 9.051636 4.946520 10.949367 2.421763 8.671748 30 C 10.032933 5.208665 12.125537 2.794252 9.787100 31 C 11.264364 6.620028 13.397118 4.229573 10.866897 32 H 4.832402 4.221651 4.844492 5.693783 5.970317 33 H 3.239832 3.839525 6.111255 4.610127 3.884120 34 H 2.644986 4.512840 5.148844 5.949101 4.135965 35 H 6.342226 4.879195 5.738598 4.915893 6.512682 36 H 6.020579 5.792046 4.340018 6.411935 6.495223 37 H 6.910548 4.657973 5.956822 5.393539 7.551829 38 H 3.706195 5.655068 5.089516 5.584817 3.186869 39 H 4.601343 7.259730 3.369525 7.387657 4.190744 40 H 4.716430 8.514387 2.161245 9.971982 6.020268 41 H 5.589514 9.419018 2.144021 9.810780 5.315665 42 H 1.080335 6.930133 4.875686 8.206706 3.150129 43 H 7.622426 1.079864 9.812705 2.942943 8.518559 44 H 3.134926 8.552260 5.900721 8.602974 1.080376 45 H 9.178658 2.745578 11.343460 2.162023 9.655672 46 H 7.215317 4.024586 8.804388 2.146265 6.909395 47 H 10.891879 5.076196 13.183341 3.404404 10.994675 48 H 9.318855 5.884795 11.090363 3.404816 8.700830 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750893 4.818774 6.824254 6.056691 6.956165 34 H 7.015407 6.353412 8.221957 7.663024 8.508042 35 H 6.210139 4.757932 7.160887 5.938369 7.045196 36 H 7.669187 6.419489 8.737465 7.657854 8.733876 37 H 6.493493 5.652929 7.607481 6.899576 7.785967 38 H 6.944179 5.172101 7.784645 6.247508 7.483230 39 H 8.780655 6.968222 9.661185 8.040833 9.333630 40 H 11.149558 10.204540 12.379715 11.532010 12.556112 41 H 11.192497 9.447381 12.120999 10.522470 11.817602 42 H 9.263700 8.440808 10.375438 9.645380 10.549610 43 H 2.930444 4.299414 4.259048 5.300297 5.283870 44 H 9.809222 8.158497 10.519586 8.993235 10.147676 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270195 3.313883 0.000000 34 H 9.872145 2.594754 1.778499 0.000000 35 H 8.294531 3.058488 4.278970 4.728825 0.000000 36 H 10.021384 2.493458 4.742650 4.532193 1.775994 37 H 9.104895 2.475119 4.897098 4.856680 1.774472 38 H 8.649769 4.034890 2.569636 3.478565 3.478433 39 H 10.483965 4.302100 4.508540 4.618771 3.515518 40 H 13.915349 4.512837 6.141361 4.679014 6.467928 41 H 12.962923 5.792885 6.572440 6.160344 5.545473 42 H 11.829381 4.755470 3.633467 2.541232 6.740818 43 H 6.623976 5.157245 4.670327 5.287188 5.937304 44 H 11.132180 6.907461 4.774196 5.187606 7.119971 45 H 4.583851 6.829564 6.007276 7.069176 6.643104 46 H 4.598122 5.586617 4.273143 5.818266 3.954984 47 H 2.675286 8.948474 7.739537 9.080435 8.161410 48 H 2.675749 8.057727 6.506965 8.166091 6.183197 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813984 0.000000 39 H 3.143444 4.684444 2.397747 0.000000 40 H 4.979160 6.186096 6.023263 4.948233 0.000000 41 H 4.515214 6.282281 4.737422 2.494679 4.297680 42 H 6.246850 7.042605 4.523125 5.258047 4.312490 43 H 6.830867 5.624809 6.643515 8.317698 9.353749 44 H 7.182725 8.308132 3.710951 4.566097 6.818805 45 H 7.950123 6.656920 7.497090 9.292696 11.200920 46 H 5.626324 5.096690 4.213146 5.940950 9.436964 47 H 9.706073 8.494140 8.831156 10.722207 13.289954 48 H 7.927356 7.346582 6.302300 8.005916 11.860422 41 42 43 44 45 41 H 0.000000 42 H 6.046252 0.000000 43 H 10.462230 7.600864 0.000000 44 H 5.546843 4.165933 9.359540 0.000000 45 H 11.636226 9.358134 2.296366 10.332106 0.000000 46 H 8.423867 7.820477 4.765315 7.320230 4.294493 47 H 13.174209 11.229157 4.716386 11.492243 2.455403 48 H 10.457916 10.006293 6.316235 8.899067 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627587 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694856561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273575862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000568 -0.000003269 -0.000002058 2 9 0.000000345 -0.000002112 -0.000000459 3 9 -0.000000237 0.000001774 0.000000315 4 8 -0.000000190 0.000001615 0.000000539 5 7 0.000000073 -0.000000899 0.000002796 6 7 0.000000090 -0.000000171 -0.000001487 7 7 -0.000000015 0.000000569 0.000003609 8 7 0.000000258 -0.000000719 0.000005096 9 7 -0.000000263 0.000001818 -0.000000372 10 6 0.000000005 0.000000178 0.000000006 11 6 -0.000000012 -0.000000375 -0.000001612 12 6 0.000000255 -0.000001225 0.000001380 13 6 -0.000000069 0.000000657 0.000000267 14 6 -0.000000203 0.000000968 -0.000002778 15 6 0.000000145 -0.000001246 -0.000001655 16 6 0.000000022 -0.000000474 0.000000063 17 6 -0.000000366 0.000002074 0.000000351 18 6 0.000000184 -0.000001506 -0.000001478 19 6 0.000000039 -0.000000188 -0.000000084 20 6 -0.000000428 0.000002584 0.000000537 21 6 0.000000238 -0.000001469 0.000003914 22 6 0.000000392 -0.000002809 -0.000001941 23 6 -0.000000251 0.000001386 0.000000264 24 6 0.000000047 -0.000000660 -0.000001341 25 6 0.000000029 0.000000483 0.000005010 26 6 0.000000273 -0.000001627 -0.000001751 27 6 -0.000000143 0.000000905 -0.000000676 28 6 0.000000144 -0.000000880 -0.000001553 29 6 -0.000000213 0.000001481 -0.000000410 30 6 -0.000000067 0.000000585 -0.000000809 31 6 -0.000000308 0.000001239 -0.000000523 32 1 0.000000135 -0.000001185 -0.000001972 33 1 0.000000271 -0.000001343 0.000001481 34 1 0.000000358 -0.000002364 0.000000963 35 1 -0.000000349 0.000001976 -0.000002473 36 1 -0.000000305 0.000001577 -0.000002790 37 1 -0.000000166 0.000000639 -0.000004026 38 1 -0.000000261 0.000001609 0.000001707 39 1 -0.000000463 0.000003056 0.000000660 40 1 0.000000176 -0.000001084 -0.000000259 41 1 -0.000000587 0.000003786 0.000000766 42 1 0.000000480 -0.000002623 0.000003331 43 1 0.000000562 -0.000003937 -0.000002084 44 1 -0.000000131 0.000001439 0.000005934 45 1 0.000000407 -0.000002785 -0.000002303 46 1 -0.000000248 0.000001507 -0.000000366 47 1 0.000000212 -0.000001637 -0.000001825 48 1 -0.000000435 0.000002682 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.46D-11 DEPred=-1.63D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00300 0.00355 0.00448 0.00499 0.00555 Eigenvalues --- 0.00709 0.01104 0.01281 0.01521 0.01641 Eigenvalues --- 0.01860 0.01963 0.02021 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02304 0.02325 0.02446 0.02509 Eigenvalues --- 0.02556 0.02783 0.03746 0.04177 0.04584 Eigenvalues --- 0.05004 0.05298 0.05501 0.05620 0.05670 Eigenvalues --- 0.05767 0.06012 0.06610 0.07025 0.07158 Eigenvalues --- 0.07923 0.08669 0.09093 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15482 0.15910 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16170 0.16179 0.16453 0.17240 Eigenvalues --- 0.18241 0.20009 0.22033 0.22131 0.22629 Eigenvalues --- 0.23008 0.23097 0.23290 0.24103 0.24274 Eigenvalues --- 0.24614 0.24895 0.24972 0.25236 0.25346 Eigenvalues --- 0.25948 0.25961 0.26784 0.27603 0.28395 Eigenvalues --- 0.29235 0.29717 0.30823 0.31435 0.32302 Eigenvalues --- 0.33168 0.33788 0.34271 0.34527 0.34540 Eigenvalues --- 0.34666 0.34764 0.34827 0.35305 0.35468 Eigenvalues --- 0.35500 0.35538 0.35619 0.35686 0.35731 Eigenvalues --- 0.35805 0.36059 0.36197 0.36374 0.36641 Eigenvalues --- 0.36708 0.40953 0.42206 0.42764 0.43170 Eigenvalues --- 0.43657 0.44349 0.45098 0.46096 0.46765 Eigenvalues --- 0.47027 0.47671 0.47707 0.47962 0.48557 Eigenvalues --- 0.48800 0.49453 0.49824 0.50952 0.52419 Eigenvalues --- 0.52686 0.53690 0.55299 0.56549 0.61445 Eigenvalues --- 0.65855 0.66013 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.88853219D-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= 3.00079519D-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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 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1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25093 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 -0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 0.00000 0.00000 0.00000 0.00000 1.05701 D12 3.12070 0.00000 0.00000 0.00000 0.00000 3.12070 D13 1.97175 0.00000 0.00000 0.00001 0.00001 1.97176 D14 -2.22567 0.00000 0.00000 0.00001 0.00001 -2.22566 D15 -0.16198 0.00000 0.00000 0.00001 0.00001 -0.16197 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00001 -0.00001 -3.02864 D19 0.11914 -0.00000 0.00000 -0.00001 -0.00001 0.11913 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 0.00000 0.00000 0.00000 0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98440 0.00000 0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 0.00000 0.00000 0.00000 -0.81768 D35 1.22810 0.00000 0.00000 0.00000 0.00000 1.22810 D36 1.17815 0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93424 0.00000 0.00000 0.00000 0.00000 -2.93423 D38 -0.88846 0.00000 0.00000 0.00000 0.00000 -0.88845 D39 1.23164 -0.00000 0.00000 0.00000 0.00000 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95949 -0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 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D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92710 0.00000 0.00000 0.00001 0.00001 -2.92709 D90 0.21616 0.00000 0.00000 0.00001 0.00001 0.21617 D91 0.22935 0.00000 0.00000 0.00002 0.00002 0.22936 D92 -2.91058 0.00000 0.00000 0.00002 0.00002 -2.91056 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.725238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705590 2.595680 2 9 0 -3.549863 -0.990092 1.769180 3 9 0 -6.992514 -0.954751 -1.395873 4 8 0 -0.814892 0.233566 -1.268225 5 7 0 -2.115181 2.018402 0.699876 6 7 0 1.554670 -1.054378 0.250364 7 7 0 -1.846338 2.725098 -0.422583 8 7 0 -3.654744 3.571720 0.625239 9 7 0 8.629443 0.996707 -1.668655 10 6 0 -1.513361 -0.223597 -0.136431 11 6 0 -0.879290 -1.582898 0.286746 12 6 0 -1.363328 0.816513 1.001535 13 6 0 -2.998600 -0.432836 -0.467602 14 6 0 -0.818271 -2.562442 -0.889770 15 6 0 0.488371 -1.411268 0.896976 16 6 0 -3.943184 -0.800808 0.488955 17 6 0 -3.470804 -0.251744 -1.767523 18 6 0 2.657442 -0.985993 1.075778 19 6 0 -5.286575 -0.982285 0.210857 20 6 0 -4.810224 -0.423508 -2.099737 21 6 0 -3.199221 2.529252 1.301069 22 6 0 2.415490 -1.303235 2.383774 23 6 0 -5.696064 -0.785843 -1.098627 24 6 0 3.952178 -0.574307 0.499659 25 6 0 -2.796552 3.644122 -0.421194 26 6 0 5.150536 -0.725525 1.208334 27 6 0 3.987665 -0.017222 -0.784436 28 6 0 6.355398 -0.321146 0.656529 29 6 0 5.187262 0.388647 -1.347561 30 6 0 6.376803 0.239224 -0.626044 31 6 0 7.622603 0.657907 -1.202958 32 1 0 -1.531825 -1.999897 1.058745 33 1 0 -0.308620 1.079667 1.102009 34 1 0 -1.729290 0.428589 1.951042 35 1 0 -0.158132 -2.178177 -1.668073 36 1 0 -1.813833 -2.714023 -1.313560 37 1 0 -0.436553 -3.528314 -0.550771 38 1 0 -1.009709 1.181037 -1.368062 39 1 0 -2.757251 0.024993 -2.533766 40 1 0 -5.983819 -1.264620 0.989183 41 1 0 -5.164379 -0.280515 -3.113269 42 1 0 -3.607877 2.119716 2.213431 43 1 0 3.100202 -1.310140 3.218776 44 1 0 -2.865072 4.390452 -1.199339 45 1 0 5.151557 -1.173655 2.195717 46 1 0 3.060929 0.095262 -1.334409 47 1 0 7.278848 -0.442945 1.210982 48 1 0 5.206569 0.821696 -2.341195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447315 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601470 4.266525 6.292170 0.000000 5 N 5.072931 3.500394 6.084421 2.958008 0.000000 6 N 2.560173 5.326086 8.704848 3.095115 4.807478 7 N 5.961470 4.637721 6.400915 2.826079 1.353369 8 N 7.157615 4.704224 5.976164 4.774226 2.188291 9 N 9.348759 12.810213 15.745734 9.483575 11.049921 10 C 3.851424 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111429 6.371600 2.391992 3.829813 12 C 3.662660 2.938373 6.369669 2.406744 1.449421 13 C 5.013803 2.370152 4.133453 2.419435 2.855171 14 C 3.921309 4.123578 6.400163 2.821507 5.019271 15 C 1.745436 4.152766 7.837679 3.015306 4.310449 16 C 5.233191 1.352592 3.588132 3.734142 3.366605 17 C 6.249752 3.613817 3.610372 2.745668 3.616536 18 C 2.534640 6.245916 9.961511 4.363345 5.652047 19 C 6.540929 2.333366 2.343623 4.864352 4.393290 20 C 7.397921 4.108290 2.353728 4.133501 4.589554 21 C 5.940814 3.567612 5.813849 4.190044 1.340725 22 C 1.715843 6.005100 10.144837 5.112164 5.864791 23 C 7.495836 3.587787 1.340772 4.989368 4.890922 24 C 3.982047 7.620052 11.114138 5.148110 6.601142 25 C 7.097686 5.180845 6.301248 4.034393 2.089026 26 C 4.706724 8.722470 12.421276 6.529895 7.783207 27 C 4.968613 8.017591 11.037081 4.833374 6.602400 28 C 6.080644 9.989979 13.519636 7.444827 8.787837 29 C 6.287030 9.378291 12.253734 6.004681 7.757176 30 C 6.760104 10.285281 13.444584 7.220312 8.777091 31 C 8.191296 11.677907 14.705086 8.448412 10.014798 32 H 2.775941 2.365777 6.077549 3.304109 4.076250 33 H 3.336585 3.903162 7.419751 2.567140 2.075235 34 H 3.342430 2.315214 6.388818 3.352288 2.059571 35 H 4.387225 4.972936 6.948355 2.531347 5.200817 36 H 4.788411 3.935610 5.469968 3.112590 5.151755 37 H 3.828396 4.638690 7.093522 3.848327 5.928572 38 H 5.213376 4.583500 6.352663 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327629 3.852580 40 H 6.947512 2.570584 2.608060 5.835945 5.082155 41 H 8.350634 5.191191 2.597330 4.752525 5.396545 42 H 5.819467 3.141915 5.825392 4.845643 2.128205 43 H 2.452852 6.813746 11.103343 6.151762 6.680141 44 H 8.044396 6.183146 6.756152 4.635481 3.129851 45 H 4.440708 8.713802 12.665935 7.041143 8.076649 46 H 4.896766 7.383280 10.108314 3.878853 5.884632 47 H 6.781884 10.856884 14.516522 8.491924 9.724569 48 H 7.107951 9.841385 12.363941 6.144523 8.017995 6 7 8 9 10 6 N 0.000000 7 N 5.128757 0.000000 8 N 6.977055 2.255001 0.000000 9 N 7.611964 10.690276 12.759070 0.000000 10 C 3.201971 2.981201 4.423809 10.330213 0.000000 11 C 2.490947 4.471818 5.864112 10.044598 1.558469 12 C 3.546717 2.429837 3.603242 10.344943 1.548969 13 C 4.651242 3.361886 4.202534 11.776990 1.536031 14 C 3.033976 5.406779 6.925949 10.125882 2.553598 15 C 1.297101 4.929668 6.486094 8.868926 2.546650 16 C 5.508867 4.202342 4.384150 12.882441 2.574553 17 C 5.474621 3.648197 4.514201 12.164883 2.548105 18 C 1.379164 6.025057 7.798681 6.864969 4.409796 19 C 6.841738 5.097172 4.855259 14.181132 3.864371 20 C 6.814165 4.638015 4.972170 13.521371 3.842374 21 C 6.045317 2.199915 1.323249 12.291674 3.533654 22 C 2.313953 6.501252 7.981564 7.766925 4.790921 23 C 7.380042 5.253964 5.111463 14.447233 4.328620 24 C 2.457776 6.734938 8.664327 5.389478 5.513594 25 C 6.438946 1.321936 1.355270 11.794843 4.084963 26 C 3.735787 7.970127 9.815256 4.831763 6.816732 27 C 2.840065 6.456535 8.560029 4.832804 5.542904 28 C 4.873355 8.815472 10.740499 3.509202 7.909214 29 C 4.222726 7.469010 9.602341 3.510192 6.836667 30 C 5.068971 8.593079 10.644396 2.595227 7.918876 31 C 6.470231 9.723328 11.790299 1.159907 9.240150 32 H 3.327752 4.961736 5.978095 10.939365 2.141034 33 H 2.958259 2.719632 4.199307 9.358014 2.164169 34 H 3.984455 3.304807 3.917192 10.987643 2.197616 35 H 2.806603 5.333235 7.109633 9.343520 2.828950 36 H 4.067812 5.511709 6.830699 11.088626 2.770945 37 H 3.275232 6.411636 7.883541 10.194006 3.500335 38 H 3.767283 1.994493 4.084705 9.645599 1.934832 39 H 5.244911 3.546467 4.833640 11.460778 2.712245 40 H 7.577524 5.918588 5.380263 15.024152 4.726070 41 H 7.553708 5.223304 5.576303 13.927947 4.711129 42 H 6.370274 3.227705 2.152409 12.887348 3.924280 43 H 3.356420 7.349211 8.728590 7.731819 5.807147 44 H 7.161140 2.101088 2.150113 11.994233 4.924057 45 H 4.090993 8.427711 10.126002 5.633785 7.124792 46 H 2.470221 5.641696 7.811929 5.650900 4.739298 47 H 5.836339 9.796634 11.662078 3.491277 8.897559 48 H 4.855121 7.552980 9.740904 3.492707 7.149201 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910429 3.076895 0.000000 15 C 1.507427 2.898746 3.870190 2.494990 0.000000 16 C 3.168595 3.087737 1.393788 3.843087 4.491973 17 C 3.564820 3.640098 1.394835 3.625701 4.911122 18 C 3.672512 4.406941 5.888873 4.292919 2.217589 19 C 4.448668 4.387791 2.448883 4.865595 5.831362 20 C 4.742544 4.799649 2.438428 4.687723 6.166933 21 C 4.829152 2.528577 3.455779 6.032747 5.411961 22 C 3.915522 4.547898 6.180640 4.770629 2.436396 23 C 5.075024 5.074527 2.792690 5.195458 6.528463 24 C 4.940210 5.517324 7.019183 5.351671 3.585572 25 C 5.612380 3.474718 4.082225 6.531049 6.171326 26 C 6.159806 6.697094 8.324833 6.588092 4.722602 27 C 5.223603 5.702450 7.005784 5.439325 4.124994 28 C 7.353194 7.809739 9.421965 7.673068 5.972285 29 C 6.584907 6.972198 8.273904 6.707080 5.509739 30 C 7.536856 7.930441 9.400795 7.725799 6.302170 31 C 8.917546 9.253751 10.702356 9.039751 7.719358 32 H 1.093468 2.822025 2.633789 2.149959 2.110414 33 H 2.842458 1.091674 3.462273 4.182330 2.623355 34 H 2.745625 1.089025 2.864095 4.224504 3.068248 35 H 2.166967 4.188971 3.543389 1.090504 2.754196 36 H 2.171127 4.245857 2.706129 1.092575 3.447287 37 H 2.163814 4.705962 4.019077 1.092491 2.726415 38 H 3.224087 2.423410 2.714977 3.778763 3.754290 39 H 3.750645 3.881737 2.129997 3.627284 4.936284 40 H 5.162454 5.067565 3.424270 5.647804 6.474508 41 H 5.623014 5.708158 3.422477 5.388858 7.022410 42 H 4.986648 2.864443 3.751624 6.271711 5.565982 43 H 4.950511 5.418663 7.180142 5.814021 3.496090 44 H 6.467819 4.457816 4.880304 7.254513 7.021401 45 H 6.338988 6.915965 8.606227 6.862056 4.846493 46 H 4.579267 5.054788 6.143950 4.723270 3.723811 47 H 8.289084 8.735978 10.413629 8.629528 6.866355 48 H 7.051654 7.371392 8.509347 7.061000 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629247 6.795505 0.000000 19 C 1.383825 2.782930 7.990964 0.000000 20 C 2.755983 1.390652 8.134268 2.424456 0.000000 21 C 3.507465 4.150175 6.834340 4.228060 4.783262 22 C 6.653984 7.279242 1.367493 8.009143 8.549077 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898617 7.768193 1.475717 9.252265 9.141077 25 C 4.679801 4.176720 7.309237 5.291818 4.839214 26 C 9.122440 9.132781 2.510165 10.487810 10.500060 27 C 8.070557 7.526634 2.483628 9.377285 8.904938 28 C 10.311108 10.121022 3.780564 11.669244 11.501243 29 C 9.388963 8.691868 3.763269 10.677517 10.058582 30 C 10.432019 9.925693 4.269777 11.756992 11.303121 31 C 11.779552 11.144949 5.705074 13.089537 12.511949 32 H 2.752657 3.847527 4.310250 3.981531 4.817562 33 H 4.137883 4.472838 3.614577 5.461303 5.724958 34 H 2.924114 4.162145 4.691540 4.203936 5.160138 35 H 4.569084 3.833384 4.108222 5.591195 4.990706 36 H 3.382837 3.002408 5.356056 4.169256 3.852647 37 H 4.562540 4.628507 4.322252 5.530375 5.582840 38 H 3.997687 2.875660 4.910843 5.046239 4.189729 39 H 3.350407 1.082991 6.585576 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163343 8.900938 3.399592 1.083106 42 H 3.408183 4.635797 7.084766 4.055951 5.149471 43 H 7.571039 8.316340 2.212136 8.915890 9.573272 44 H 5.564337 4.715901 8.036198 6.059590 5.269586 45 H 9.261013 9.534270 2.740454 10.626895 10.874315 46 H 7.292818 6.555268 2.672249 8.557439 7.925269 47 H 11.250928 11.156302 4.655166 12.616694 12.534229 48 H 9.713920 8.762316 4.630496 10.948670 10.096780 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794019 8.842631 0.000000 24 C 7.836890 2.538235 9.782016 0.000000 25 C 2.090758 7.714245 5.337665 8.011771 0.000000 26 C 8.962177 3.032472 11.089384 1.400410 9.214412 27 C 7.904758 3.763393 9.719264 1.400180 7.717706 28 C 9.991544 4.412567 12.187463 2.421603 10.032100 29 C 9.051548 4.946519 10.949346 2.421763 8.671653 30 C 10.032857 5.208665 12.125519 2.794252 9.787019 31 C 11.264278 6.620027 13.397097 4.229572 10.866804 32 H 4.832403 4.221651 4.844488 5.693784 5.970318 33 H 3.239829 3.839521 6.111258 4.610082 3.884120 34 H 2.644985 4.512834 5.148847 5.949066 4.135965 35 H 6.342233 4.879193 5.738602 4.915905 6.512690 36 H 6.020591 5.792044 4.340022 6.411945 6.495234 37 H 6.910553 4.657969 5.956823 5.393563 7.551835 38 H 3.706198 5.655075 5.089512 5.584795 3.186872 39 H 4.601370 7.259727 3.369525 7.387643 4.190775 40 H 4.716431 8.514386 2.161245 9.971971 6.020265 41 H 5.589545 9.419015 2.144021 9.810768 5.315698 42 H 1.080335 6.930120 4.875708 8.206656 3.150129 43 H 7.622419 1.079864 9.812704 2.942943 8.518557 44 H 3.134926 8.552257 5.900736 8.602925 1.080376 45 H 9.178639 2.745582 11.343456 2.162023 9.655654 46 H 7.215229 4.024583 8.804366 2.146265 6.909302 47 H 10.891832 5.076198 13.183331 3.404404 10.994626 48 H 9.318752 5.884793 11.090336 3.404816 8.700715 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453987 2.454445 1.435320 32 H 6.804436 6.147608 8.073925 7.526060 8.390386 33 H 5.750861 4.818704 6.824212 6.056618 6.956105 34 H 7.015382 6.353358 8.221924 7.662967 8.507994 35 H 6.210143 4.757959 7.160895 5.938397 7.045213 36 H 7.669192 6.419509 8.737474 7.657875 8.733892 37 H 6.493507 5.652970 7.607502 6.899620 7.786002 38 H 6.944163 5.172059 7.784621 6.247459 7.483192 39 H 8.780642 6.968201 9.661168 8.040809 9.333608 40 H 11.149552 10.204520 12.379704 11.531987 12.556094 41 H 11.192486 9.447364 12.120985 10.522451 11.817584 42 H 9.263661 8.440733 10.375384 9.645296 10.549535 43 H 2.930447 4.299411 4.259051 5.300295 5.283870 44 H 9.809183 8.158415 10.519528 8.993136 10.147591 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270131 3.313882 0.000000 34 H 9.872092 2.594750 1.778499 0.000000 35 H 8.294550 3.058488 4.278966 4.728822 0.000000 36 H 10.021401 2.493458 4.742649 4.532194 1.775994 37 H 9.104933 2.475120 4.897094 4.856677 1.774472 38 H 8.649725 4.034890 2.569641 3.478566 3.478435 39 H 10.483941 4.302090 4.508547 4.618776 3.515509 40 H 13.915327 4.512840 6.141359 4.679012 6.467938 41 H 12.962902 5.792876 6.572447 6.160349 5.545468 42 H 11.829298 4.755471 3.633463 2.541230 6.740824 43 H 6.623976 5.157245 4.670327 5.287185 5.937300 44 H 11.132081 6.907463 4.774196 5.187606 7.119980 45 H 4.583850 6.829567 6.007262 7.069166 6.643098 46 H 4.598122 5.586614 4.273061 5.818203 3.955024 47 H 2.675286 8.948477 7.739502 9.080408 8.161413 48 H 2.675749 8.057725 6.506882 8.166025 6.183232 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813986 0.000000 39 H 3.143429 4.684431 2.397751 0.000000 40 H 4.979174 6.186108 6.023257 4.948233 0.000000 41 H 4.515204 6.282270 4.737422 2.494679 4.297680 42 H 6.246863 7.042610 4.523128 5.258071 4.312496 43 H 6.830864 5.624804 6.643525 8.317697 9.353748 44 H 7.182737 8.308140 3.710954 4.566131 6.818801 45 H 7.950121 6.656921 7.497086 9.292687 11.200920 46 H 5.626350 5.096741 4.213091 5.940927 9.436939 47 H 9.706078 8.494156 8.831136 10.722191 13.289947 48 H 7.927382 7.346634 6.302240 8.005888 11.860393 41 42 43 44 45 41 H 0.000000 42 H 6.046284 0.000000 43 H 10.462228 7.600853 0.000000 44 H 5.546879 4.165933 9.359540 0.000000 45 H 11.636218 9.358114 2.296374 10.332088 0.000000 46 H 8.423849 7.820393 4.765311 7.320136 4.294493 47 H 13.174195 11.229110 4.716391 11.492192 2.455403 48 H 10.457893 10.006195 6.316232 8.898946 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833514 0.0627592 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2705628194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2284347551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3244 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2714 42. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000368 -0.000003110 -0.000002205 2 9 0.000000331 -0.000002058 -0.000000397 3 9 -0.000000392 0.000001778 0.000000294 4 8 -0.000000367 0.000001488 0.000000496 5 7 0.000000021 -0.000000655 0.000003156 6 7 -0.000000193 -0.000000556 -0.000001323 7 7 0.000000128 0.000000484 0.000003633 8 7 0.000000177 -0.000000856 0.000005158 9 7 -0.000000453 0.000001690 -0.000000254 10 6 0.000000029 0.000000108 0.000000312 11 6 0.000000172 -0.000000365 -0.000001700 12 6 0.000000251 -0.000001216 0.000001299 13 6 -0.000000053 0.000000550 0.000000111 14 6 -0.000000217 0.000001098 -0.000002768 15 6 0.000000270 -0.000001004 -0.000001670 16 6 0.000000142 -0.000000644 -0.000000117 17 6 -0.000000333 0.000002201 0.000000491 18 6 0.000000208 -0.000001187 -0.000001763 19 6 -0.000000096 -0.000000176 -0.000000179 20 6 -0.000000486 0.000002552 0.000000532 21 6 0.000000355 -0.000001594 0.000003697 22 6 0.000000494 -0.000002991 -0.000001784 23 6 -0.000000001 0.000001381 0.000000354 24 6 0.000000277 -0.000000784 -0.000001283 25 6 -0.000000019 0.000000541 0.000005002 26 6 0.000000093 -0.000001538 -0.000001804 27 6 -0.000000199 0.000000813 -0.000000614 28 6 -0.000000025 -0.000001101 -0.000001307 29 6 -0.000000313 0.000001525 -0.000000483 30 6 -0.000000225 0.000000586 -0.000000857 31 6 0.000000270 0.000001488 -0.000000822 32 1 0.000000139 -0.000001299 -0.000001976 33 1 0.000000173 -0.000001307 0.000001429 34 1 0.000000412 -0.000002282 0.000000922 35 1 -0.000000390 0.000001957 -0.000002419 36 1 -0.000000329 0.000001570 -0.000002814 37 1 -0.000000168 0.000000638 -0.000004041 38 1 -0.000000167 0.000001676 0.000001707 39 1 -0.000000478 0.000003100 0.000000681 40 1 0.000000208 -0.000001124 -0.000000263 41 1 -0.000000596 0.000003816 0.000000782 42 1 0.000000453 -0.000002589 0.000003299 43 1 0.000000660 -0.000003959 -0.000002007 44 1 -0.000000156 0.000001498 0.000005848 45 1 0.000000394 -0.000002706 -0.000002271 46 1 -0.000000261 0.000001506 -0.000000373 47 1 0.000000296 -0.000001587 -0.000001787 48 1 -0.000000404 0.000002642 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000069 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.59D-11 DEPred=-1.73D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00300 0.00355 0.00448 0.00499 0.00555 Eigenvalues --- 0.00709 0.01104 0.01281 0.01521 0.01641 Eigenvalues --- 0.01860 0.01963 0.02021 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02304 0.02325 0.02446 0.02509 Eigenvalues --- 0.02556 0.02783 0.03746 0.04177 0.04584 Eigenvalues --- 0.05004 0.05298 0.05501 0.05620 0.05670 Eigenvalues --- 0.05767 0.06012 0.06610 0.07025 0.07158 Eigenvalues --- 0.07923 0.08669 0.09093 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15482 0.15910 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16170 0.16179 0.16453 0.17240 Eigenvalues --- 0.18241 0.20009 0.22033 0.22131 0.22629 Eigenvalues --- 0.23008 0.23097 0.23290 0.24103 0.24274 Eigenvalues --- 0.24614 0.24895 0.24972 0.25236 0.25346 Eigenvalues --- 0.25948 0.25961 0.26784 0.27603 0.28395 Eigenvalues --- 0.29235 0.29717 0.30823 0.31435 0.32302 Eigenvalues --- 0.33168 0.33788 0.34271 0.34527 0.34540 Eigenvalues --- 0.34666 0.34764 0.34827 0.35305 0.35468 Eigenvalues --- 0.35500 0.35538 0.35619 0.35686 0.35731 Eigenvalues --- 0.35805 0.36059 0.36197 0.36374 0.36641 Eigenvalues --- 0.36708 0.40953 0.42206 0.42764 0.43170 Eigenvalues --- 0.43657 0.44349 0.45098 0.46096 0.46765 Eigenvalues --- 0.47027 0.47671 0.47707 0.47962 0.48557 Eigenvalues --- 0.48800 0.49453 0.49824 0.50952 0.52419 Eigenvalues --- 0.52686 0.53690 0.55299 0.56549 0.61445 Eigenvalues --- 0.65855 0.66013 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.97298718D-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= 3.00079537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09110 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 0.00000 -0.00001 -0.00001 3.13980 D3 -0.00540 -0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35832 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 -0.00000 -0.00000 -1.02876 D11 1.05701 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-3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.841971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705533 2.595683 2 9 0 -3.549857 -0.990143 1.769168 3 9 0 -6.992509 -0.954776 -1.395885 4 8 0 -0.814899 0.233605 -1.268211 5 7 0 -2.115223 2.018408 0.699896 6 7 0 1.554683 -1.054358 0.250361 7 7 0 -1.846380 2.725117 -0.422555 8 7 0 -3.654819 3.571691 0.625248 9 7 0 8.629491 0.996601 -1.668675 10 6 0 -1.513365 -0.223576 -0.136424 11 6 0 -0.879279 -1.582873 0.286744 12 6 0 -1.363353 0.816528 1.001551 13 6 0 -2.998601 -0.432830 -0.467602 14 6 0 -0.818251 -2.562407 -0.889780 15 6 0 0.488380 -1.411234 0.896975 16 6 0 -3.943180 -0.800839 0.488947 17 6 0 -3.470808 -0.251712 -1.767518 18 6 0 2.657454 -0.985967 1.075777 19 6 0 -5.286568 -0.982327 0.210844 20 6 0 -4.810225 -0.423487 -2.099736 21 6 0 -3.199282 2.529229 1.301078 22 6 0 2.415496 -1.303190 2.383777 23 6 0 -5.696060 -0.785859 -1.098635 24 6 0 3.952196 -0.574305 0.499655 25 6 0 -2.796616 3.644119 -0.421173 26 6 0 5.150546 -0.725504 1.208345 27 6 0 3.987697 -0.017263 -0.784459 28 6 0 6.355416 -0.321154 0.656537 29 6 0 5.187301 0.388580 -1.347587 30 6 0 6.376835 0.239173 -0.626056 31 6 0 7.622645 0.657827 -1.202975 32 1 0 -1.531809 -1.999885 1.058739 33 1 0 -0.308650 1.079697 1.102032 34 1 0 -1.729313 0.428592 1.951053 35 1 0 -0.158118 -2.178130 -1.668081 36 1 0 -1.813813 -2.713994 -1.313570 37 1 0 -0.436523 -3.528277 -0.550789 38 1 0 -1.009720 1.181077 -1.368037 39 1 0 -2.757259 0.025054 -2.533754 40 1 0 -5.983809 -1.264691 0.989163 41 1 0 -5.164383 -0.280473 -3.113264 42 1 0 -3.607941 2.119679 2.213432 43 1 0 3.100206 -1.310090 3.218781 44 1 0 -2.865142 4.390452 -1.199314 45 1 0 5.151557 -1.173599 2.195745 46 1 0 3.060966 0.095208 -1.334443 47 1 0 7.278860 -0.442939 1.211002 48 1 0 5.206619 0.821594 -2.341236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447298 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072912 3.500414 6.084409 2.958007 0.000000 6 N 2.560173 5.326089 8.704856 3.095130 4.807513 7 N 5.961450 4.637740 6.400907 2.826078 1.353370 8 N 7.157598 4.704242 5.976123 4.774217 2.188291 9 N 9.348760 12.810247 15.745766 9.483619 11.050027 10 C 3.851412 2.892439 5.669383 1.406347 2.467418 11 C 2.834922 3.111414 6.371603 2.391991 3.829814 12 C 3.662642 2.938383 6.369663 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855167 14 C 3.921319 4.123553 6.400162 2.821508 5.019270 15 C 1.745436 4.152758 7.837682 3.015305 4.310457 16 C 5.233180 1.352592 3.588132 3.734142 3.366612 17 C 6.249750 3.613817 3.610372 2.745668 3.616516 18 C 2.534640 6.245920 9.961519 4.363355 5.652079 19 C 6.540921 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108289 2.353728 4.133501 4.589534 21 C 5.940799 3.567630 5.813816 4.190038 1.340725 22 C 1.715843 6.005096 10.144840 5.112163 5.864800 23 C 7.495832 3.587786 1.340772 4.989368 4.890912 24 C 3.982047 7.620065 11.114152 5.148132 6.601199 25 C 7.097667 5.180864 6.301223 4.034387 2.089026 26 C 4.706721 8.722475 12.421287 6.529913 7.783250 27 C 4.968616 8.017620 11.037105 4.833412 6.602491 28 C 6.080642 9.989991 13.519652 7.444852 8.787897 29 C 6.287032 9.378325 12.253763 6.004725 7.757279 30 C 6.760105 10.285307 13.444609 7.220349 8.777179 31 C 8.191297 11.677938 14.705115 8.448453 10.014897 32 H 2.775940 2.365757 6.077555 3.304109 4.076250 33 H 3.336565 3.903170 7.419746 2.567141 2.075234 34 H 3.342414 2.315226 6.388812 3.352288 2.059572 35 H 4.387234 4.972916 6.948351 2.531348 5.200818 36 H 4.788418 3.935579 5.469965 3.112592 5.151750 37 H 3.828415 4.638661 7.093521 3.848327 5.928572 38 H 5.213355 4.583508 6.352669 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327629 3.852553 40 H 6.947502 2.570584 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597329 4.752526 5.396519 42 H 5.819456 3.141932 5.825353 4.845637 2.128205 43 H 2.452851 6.813742 11.103345 6.151759 6.680148 44 H 8.044376 6.183164 6.756127 4.635474 3.129852 45 H 4.440703 8.713796 12.665939 7.041151 8.076668 46 H 4.896772 7.383317 10.108342 3.878900 5.884740 47 H 6.781881 10.856892 14.516535 8.491946 9.724621 48 H 7.107955 9.841427 12.363976 6.144574 8.018118 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611967 10.690391 12.759210 0.000000 10 C 3.201987 2.981201 4.423801 10.330254 0.000000 11 C 2.490948 4.471819 5.864105 10.044603 1.558469 12 C 3.546749 2.429836 3.603241 10.345021 1.548969 13 C 4.651253 3.361885 4.202515 11.777027 1.536031 14 C 3.033966 5.406778 6.925935 10.125860 2.553597 15 C 1.297101 4.929672 6.486099 8.868929 2.546651 16 C 5.508873 4.202352 4.384147 12.882475 2.574552 17 C 5.474635 3.648178 4.514156 12.164920 2.548105 18 C 1.379164 6.025086 7.798718 6.864970 4.409807 19 C 6.841744 5.097178 4.855246 14.181165 3.864371 20 C 6.814177 4.637997 4.972116 13.521406 3.842375 21 C 6.045352 2.199915 1.323248 12.291796 3.533647 22 C 2.313953 6.501257 7.981579 7.766926 4.790921 23 C 7.380051 5.253957 5.111426 14.447266 4.328619 24 C 2.457777 6.734993 8.664394 5.389479 5.513616 25 C 6.438979 1.321936 1.355270 11.794979 4.084957 26 C 3.735788 7.970169 9.815312 4.831764 6.816748 27 C 2.840067 6.456630 8.560135 4.832806 5.542941 28 C 4.873357 8.815535 10.740578 3.509203 7.909236 29 C 4.222728 7.469121 9.602467 3.510193 6.836708 30 C 5.068973 8.593172 10.644507 2.595228 7.918910 31 C 6.470234 9.723434 11.790428 1.159907 9.240188 32 H 3.327751 4.961736 5.978088 10.939366 2.141034 33 H 2.958301 2.719630 4.199310 9.358102 2.164170 34 H 3.984485 3.304806 3.917193 10.987715 2.197616 35 H 2.806594 5.333235 7.109621 9.343499 2.828949 36 H 4.067804 5.511705 6.830678 11.088607 2.770943 37 H 3.275213 6.411636 7.883529 10.193959 3.500334 38 H 3.767299 1.994491 4.084699 9.645662 1.934833 39 H 5.244928 3.546435 4.833585 11.460817 2.712247 40 H 7.577527 5.918600 5.380261 15.024183 4.726069 41 H 7.553722 5.223277 5.576237 13.927982 4.711130 42 H 6.370310 3.227705 2.152409 12.887467 3.924273 43 H 3.356420 7.349213 8.728606 7.731820 5.807147 44 H 7.161171 2.101089 2.150113 11.994379 4.924052 45 H 4.090995 8.427728 10.126031 5.633785 7.124798 46 H 2.470222 5.641809 7.812048 5.650902 4.739344 47 H 5.836341 9.796688 11.662148 3.491277 8.897579 48 H 4.855123 7.553114 9.741055 3.492709 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168588 3.087741 1.393788 3.843070 4.491970 17 C 3.564828 3.640089 1.394835 3.625712 4.911129 18 C 3.672513 4.406970 5.888882 4.292913 2.217589 19 C 4.448664 4.387792 2.448884 4.865581 5.831361 20 C 4.742552 4.799640 2.438428 4.687731 6.166939 21 C 4.829148 2.528576 3.455763 6.032737 5.411969 22 C 3.915522 4.547906 6.180642 4.770631 2.436396 23 C 5.075025 5.074522 2.792690 5.195456 6.528465 24 C 4.940212 5.517370 7.019200 5.351658 3.585573 25 C 5.612377 3.474717 4.082214 6.531040 6.171330 26 C 6.159807 6.697127 8.324846 6.588087 4.722602 27 C 5.223606 5.702523 7.005815 5.439300 4.124996 28 C 7.353196 7.809785 9.421984 7.673057 5.972285 29 C 6.584911 6.972277 8.273940 6.707054 5.509741 30 C 7.536859 7.930508 9.400824 7.725780 6.302172 31 C 8.917550 9.253824 10.702390 9.039730 7.719361 32 H 1.093467 2.822025 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182336 2.623365 34 H 2.745628 1.089025 2.864093 4.224504 3.068258 35 H 2.166967 4.188974 3.543383 1.090504 2.754197 36 H 2.171127 4.245855 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423406 2.714982 3.778765 3.754286 39 H 3.750659 3.881725 2.129997 3.627307 4.936294 40 H 5.162447 5.067567 3.424270 5.647785 6.474504 41 H 5.623025 5.708147 3.422477 5.388874 7.022419 42 H 4.986644 2.864444 3.751606 6.271700 5.565991 43 H 4.950511 5.418668 7.180143 5.814024 3.496090 44 H 6.467815 4.457815 4.880294 7.254503 7.021404 45 H 6.338989 6.915978 8.606232 6.862060 4.846493 46 H 4.579272 5.054875 6.143988 4.723237 3.723814 47 H 8.289086 8.736016 10.413646 8.629522 6.866355 48 H 7.051659 7.371484 8.509390 7.060967 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795517 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507462 4.150137 6.834378 4.228049 4.783220 22 C 6.653983 7.279246 1.367493 8.009143 8.549082 23 C 2.365001 2.384211 8.634194 1.386008 1.384998 24 C 7.898632 7.768212 1.475717 9.252278 9.141094 25 C 4.679805 4.176683 7.309270 5.291816 4.839175 26 C 9.122448 9.132797 2.510164 10.487818 10.500075 27 C 8.070586 7.526663 2.483629 9.377311 8.904965 28 C 10.311123 10.121044 3.780564 11.669258 11.501263 29 C 9.388996 8.691902 3.763270 10.677548 10.058613 30 C 10.432045 9.925723 4.269778 11.757017 11.303149 31 C 11.779584 11.144983 5.705076 13.089567 12.511981 32 H 2.752650 3.847538 4.310249 3.981528 4.817572 33 H 4.137885 4.472830 3.614613 5.461303 5.724951 34 H 2.924116 4.162137 4.691568 4.203936 5.160130 35 H 4.569069 3.833391 4.108218 5.591181 4.990711 36 H 3.382815 3.002421 5.356051 4.169237 3.852657 37 H 4.562522 4.628519 4.322239 5.530360 5.582851 38 H 3.997695 2.875661 4.910852 5.046248 4.189731 39 H 3.350407 1.082991 6.585590 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408175 4.635760 7.084806 4.055933 5.149427 43 H 7.571038 8.316343 2.212137 8.915890 9.573276 44 H 5.564341 4.715864 8.036230 6.059588 5.269545 45 H 9.261012 9.534280 2.740454 10.626894 10.874324 46 H 7.292853 6.555301 2.672250 8.557471 7.925299 47 H 11.250939 11.156321 4.655165 12.616705 12.534247 48 H 9.713961 8.762355 4.630497 10.948709 10.096817 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.793988 8.842633 0.000000 24 C 7.836953 2.538235 9.782031 0.000000 25 C 2.090758 7.714254 5.337643 8.011834 0.000000 26 C 8.962228 3.032468 11.089394 1.400409 9.214463 27 C 7.904856 3.763395 9.719289 1.400180 7.717810 28 C 9.991615 4.412564 12.187479 2.421603 10.032174 29 C 9.051662 4.946521 10.949376 2.421763 8.671776 30 C 10.032957 5.208665 12.125544 2.794253 9.787126 31 C 11.264392 6.620028 13.397127 4.229573 10.866929 32 H 4.832397 4.221650 4.844492 5.693783 5.970314 33 H 3.239833 3.839530 6.111254 4.610139 3.884120 34 H 2.644986 4.512844 5.148841 5.949110 4.135965 35 H 6.342225 4.879197 5.738597 4.915894 6.512683 36 H 6.020573 5.792046 4.340017 6.411935 6.495220 37 H 6.910544 4.657972 5.956821 5.393537 7.551828 38 H 3.706194 5.655068 5.089518 5.584823 3.186867 39 H 4.601327 7.259734 3.369525 7.387664 4.190726 40 H 4.716429 8.514385 2.161245 9.971983 6.020271 41 H 5.589495 9.419021 2.144021 9.810786 5.315646 42 H 1.080335 6.930140 4.875672 8.206720 3.150129 43 H 7.622434 1.079864 9.812706 2.942943 8.518565 44 H 3.134926 8.552265 5.900713 8.602988 1.080376 45 H 9.178664 2.745575 11.343460 2.162023 9.655678 46 H 7.215340 4.024588 8.804396 2.146265 6.909421 47 H 10.891894 5.076194 13.183344 3.404404 10.994692 48 H 9.318886 5.884797 11.090373 3.404816 8.700865 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147610 8.073922 7.526062 8.390386 33 H 5.750902 4.818792 6.824267 6.056712 6.956183 34 H 7.015413 6.353425 8.221967 7.663040 8.508056 35 H 6.210142 4.757932 7.160889 5.938368 7.045196 36 H 7.669188 6.419489 8.737465 7.657853 8.733876 37 H 6.493492 5.652924 7.607478 6.899569 7.785962 38 H 6.944183 5.172113 7.784653 6.247522 7.483242 39 H 8.780662 6.968232 9.661193 8.040844 9.333640 40 H 11.149557 10.204545 12.379716 11.532016 12.556117 41 H 11.192503 9.447389 12.121007 10.522481 11.817612 42 H 9.263713 8.440828 10.375455 9.645406 10.549633 43 H 2.930442 4.299415 4.259047 5.300299 5.283870 44 H 9.809235 8.158521 10.519606 8.993265 10.147704 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393749 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270215 3.313883 0.000000 34 H 9.872161 2.594750 1.778499 0.000000 35 H 8.294530 3.058488 4.278975 4.728825 0.000000 36 H 10.021384 2.493457 4.742652 4.532190 1.775994 37 H 9.104889 2.475119 4.897101 4.856679 1.774472 38 H 8.649783 4.034890 2.569634 3.478564 3.478437 39 H 10.483977 4.302105 4.508537 4.618767 3.515529 40 H 13.915355 4.512832 6.141362 4.679013 6.467921 41 H 12.962935 5.792890 6.572437 6.160339 5.545480 42 H 11.829409 4.755465 3.633469 2.541232 6.740815 43 H 6.623977 5.157244 4.670332 5.287193 5.937305 44 H 11.132214 6.907458 4.774196 5.187606 7.119971 45 H 4.583851 6.829562 6.007280 7.069177 6.643108 46 H 4.598123 5.586619 4.273165 5.818282 3.954981 47 H 2.675286 8.948472 7.739548 9.080442 8.161412 48 H 2.675750 8.057729 6.506989 8.166110 6.183194 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143457 4.684456 2.397745 0.000000 40 H 4.979149 6.186085 6.023266 4.948233 0.000000 41 H 4.515224 6.282290 4.737422 2.494679 4.297680 42 H 6.246842 7.042600 4.523124 5.258032 4.312486 43 H 6.830866 5.624808 6.643516 8.317702 9.353747 44 H 7.182723 8.308131 3.710950 4.566078 6.818809 45 H 7.950125 6.656921 7.497091 9.292701 11.200916 46 H 5.626324 5.096684 4.213161 5.940960 9.436971 47 H 9.706073 8.494137 8.831162 10.722215 13.289954 48 H 7.927354 7.346573 6.302318 8.005928 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046233 0.000000 43 H 10.462233 7.600873 0.000000 44 H 5.546823 4.165933 9.359547 0.000000 45 H 11.636231 9.358141 2.296361 10.332113 0.000000 46 H 8.423877 7.820500 4.765317 7.320256 4.294493 47 H 13.174216 11.229173 4.716384 11.492262 2.455402 48 H 10.457928 10.006323 6.316237 8.899105 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691366169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270085408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2761 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003194 -0.000001988 2 9 0.000000337 -0.000002118 -0.000000393 3 9 -0.000000174 0.000001752 0.000000320 4 8 -0.000000109 0.000001493 0.000000628 5 7 0.000000300 -0.000000969 0.000002781 6 7 0.000000197 -0.000000216 -0.000001523 7 7 -0.000000154 0.000000497 0.000003902 8 7 0.000000148 -0.000000575 0.000005103 9 7 -0.000000156 0.000001873 -0.000000434 10 6 -0.000000052 0.000000195 -0.000000032 11 6 -0.000000072 -0.000000371 -0.000001546 12 6 0.000000197 -0.000001180 0.000001445 13 6 -0.000000129 0.000000604 0.000000234 14 6 -0.000000204 0.000001034 -0.000002790 15 6 0.000000064 -0.000001171 -0.000001708 16 6 -0.000000029 -0.000000441 -0.000000156 17 6 -0.000000314 0.000002110 0.000000511 18 6 0.000000211 -0.000001519 -0.000001567 19 6 0.000000224 -0.000000205 0.000000109 20 6 -0.000000353 0.000002602 0.000000507 21 6 0.000000330 -0.000001511 0.000003724 22 6 0.000000397 -0.000002867 -0.000001990 23 6 -0.000000434 0.000001414 0.000000162 24 6 -0.000000033 -0.000000599 -0.000001366 25 6 -0.000000003 0.000000570 0.000004896 26 6 0.000000271 -0.000001609 -0.000001696 27 6 -0.000000076 0.000000823 -0.000000679 28 6 0.000000272 -0.000000831 -0.000001565 29 6 -0.000000260 0.000001452 -0.000000425 30 6 -0.000000105 0.000000593 -0.000000815 31 6 -0.000000531 0.000001126 -0.000000390 32 1 0.000000181 -0.000001209 -0.000002013 33 1 0.000000272 -0.000001386 0.000001484 34 1 0.000000390 -0.000002364 0.000000962 35 1 -0.000000323 0.000001979 -0.000002525 36 1 -0.000000257 0.000001579 -0.000002776 37 1 -0.000000163 0.000000644 -0.000004026 38 1 -0.000000306 0.000001580 0.000001710 39 1 -0.000000499 0.000003022 0.000000641 40 1 0.000000131 -0.000001092 -0.000000265 41 1 -0.000000591 0.000003782 0.000000741 42 1 0.000000511 -0.000002631 0.000003332 43 1 0.000000560 -0.000003913 -0.000002067 44 1 -0.000000132 0.000001445 0.000005956 45 1 0.000000427 -0.000002780 -0.000002313 46 1 -0.000000236 0.000001518 -0.000000358 47 1 0.000000199 -0.000001633 -0.000001847 48 1 -0.000000434 0.000002695 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000001628 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 0.000000049 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -3.09D-11 DEPred=-2.84D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00300 0.00355 0.00448 0.00499 0.00555 Eigenvalues --- 0.00709 0.01104 0.01281 0.01521 0.01641 Eigenvalues --- 0.01860 0.01963 0.02021 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02304 0.02325 0.02446 0.02509 Eigenvalues --- 0.02556 0.02783 0.03746 0.04177 0.04584 Eigenvalues --- 0.05004 0.05298 0.05501 0.05620 0.05670 Eigenvalues --- 0.05767 0.06012 0.06610 0.07025 0.07158 Eigenvalues --- 0.07923 0.08669 0.09093 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15482 0.15910 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16170 0.16179 0.16453 0.17240 Eigenvalues --- 0.18241 0.20009 0.22033 0.22131 0.22629 Eigenvalues --- 0.23008 0.23097 0.23290 0.24103 0.24274 Eigenvalues --- 0.24614 0.24895 0.24972 0.25236 0.25346 Eigenvalues --- 0.25948 0.25961 0.26784 0.27603 0.28395 Eigenvalues --- 0.29235 0.29717 0.30823 0.31435 0.32302 Eigenvalues --- 0.33168 0.33788 0.34271 0.34527 0.34540 Eigenvalues --- 0.34666 0.34764 0.34827 0.35305 0.35468 Eigenvalues --- 0.35500 0.35538 0.35619 0.35686 0.35731 Eigenvalues --- 0.35805 0.36059 0.36197 0.36374 0.36641 Eigenvalues --- 0.36708 0.40953 0.42206 0.42764 0.43170 Eigenvalues --- 0.43657 0.44349 0.45098 0.46096 0.46765 Eigenvalues --- 0.47027 0.47671 0.47707 0.47962 0.48557 Eigenvalues --- 0.48800 0.49453 0.49824 0.50952 0.52419 Eigenvalues --- 0.52686 0.53690 0.55299 0.56549 0.61445 Eigenvalues --- 0.65855 0.66013 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.09981253D-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= 3.00079515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -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 0.000020 0.000004 NO Predicted change in Energy=-8.169068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705555 2.595683 2 9 0 -3.549863 -0.990118 1.769172 3 9 0 -6.992509 -0.954769 -1.395886 4 8 0 -0.814895 0.233588 -1.268215 5 7 0 -2.115204 2.018405 0.699888 6 7 0 1.554676 -1.054368 0.250363 7 7 0 -1.846362 2.725108 -0.422566 8 7 0 -3.654782 3.571707 0.625249 9 7 0 8.629467 0.996646 -1.668670 10 6 0 -1.513363 -0.223585 -0.136426 11 6 0 -0.879285 -1.582884 0.286746 12 6 0 -1.363342 0.816521 1.001545 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818260 -2.562423 -0.889774 15 6 0 0.488376 -1.411249 0.896977 16 6 0 -3.943183 -0.800824 0.488949 17 6 0 -3.470804 -0.251729 -1.767522 18 6 0 2.657448 -0.985978 1.075778 19 6 0 -5.286571 -0.982308 0.210847 20 6 0 -4.810222 -0.423500 -2.099740 21 6 0 -3.199253 2.529241 1.301077 22 6 0 2.415492 -1.303207 2.383777 23 6 0 -5.696060 -0.785854 -1.098636 24 6 0 3.952187 -0.574305 0.499657 25 6 0 -2.796586 3.644122 -0.421179 26 6 0 5.150541 -0.725515 1.208339 27 6 0 3.987681 -0.017243 -0.784448 28 6 0 6.355407 -0.321152 0.656531 29 6 0 5.187281 0.388611 -1.347576 30 6 0 6.376819 0.239195 -0.626052 31 6 0 7.622624 0.657861 -1.202970 32 1 0 -1.531817 -1.999890 1.058743 33 1 0 -0.308637 1.079682 1.102024 34 1 0 -1.729305 0.428590 1.951049 35 1 0 -0.158125 -2.178151 -1.668076 36 1 0 -1.813822 -2.714008 -1.313564 37 1 0 -0.436536 -3.528293 -0.550779 38 1 0 -1.009715 1.181060 -1.368047 39 1 0 -2.757252 0.025023 -2.533761 40 1 0 -5.983815 -1.264659 0.989168 41 1 0 -5.164377 -0.280497 -3.113270 42 1 0 -3.607910 2.119698 2.213436 43 1 0 3.100204 -1.310107 3.218780 44 1 0 -2.865109 4.390454 -1.199322 45 1 0 5.151558 -1.173627 2.195731 46 1 0 3.060947 0.095235 -1.334426 47 1 0 7.278855 -0.442945 1.210990 48 1 0 5.206594 0.821642 -2.341218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601462 4.266524 6.292171 0.000000 5 N 5.072918 3.500403 6.084417 2.958008 0.000000 6 N 2.560173 5.326089 8.704851 3.095122 4.807497 7 N 5.961457 4.637730 6.400912 2.826078 1.353369 8 N 7.157603 4.704234 5.976151 4.774223 2.188291 9 N 9.348760 12.810233 15.745748 9.483596 11.049979 10 C 3.851416 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371601 2.391991 3.829813 12 C 3.662648 2.938378 6.369667 2.406744 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855169 14 C 3.921315 4.123565 6.400160 2.821508 5.019270 15 C 1.745436 4.152763 7.837680 3.015304 4.310453 16 C 5.233187 1.352592 3.588132 3.734143 3.366608 17 C 6.249750 3.613817 3.610372 2.745668 3.616528 18 C 2.534640 6.245920 9.961514 4.363349 5.652063 19 C 6.540926 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108289 2.353728 4.133502 4.589546 21 C 5.940803 3.567622 5.813839 4.190042 1.340725 22 C 1.715843 6.005100 10.144839 5.112161 5.864793 23 C 7.495834 3.587786 1.340772 4.989368 4.890919 24 C 3.982047 7.620060 11.114145 5.148119 6.601172 25 C 7.097673 5.180854 6.301240 4.034391 2.089026 26 C 4.706723 8.722475 12.421281 6.529902 7.783231 27 C 4.968614 8.017607 11.037091 4.833392 6.602448 28 C 6.080643 9.989988 13.519643 7.444838 8.787871 29 C 6.287031 9.378310 12.253746 6.004702 7.757231 30 C 6.760104 10.285297 13.444595 7.220329 8.777139 31 C 8.191296 11.677925 14.705098 8.448431 10.014852 32 H 2.775941 2.365768 6.077552 3.304109 4.076250 33 H 3.336570 3.903165 7.419750 2.567140 2.075234 34 H 3.342419 2.315220 6.388816 3.352288 2.059571 35 H 4.387231 4.972926 6.948350 2.531348 5.200818 36 H 4.788416 3.935594 5.469964 3.112593 5.151753 37 H 3.828408 4.638676 7.093519 3.848327 5.928572 38 H 5.213363 4.583504 6.352665 0.972432 2.489902 39 H 6.456333 4.491545 4.493568 2.327629 3.852569 40 H 6.947508 2.570584 2.608060 5.835946 5.082159 41 H 8.350634 5.191191 2.597330 4.752526 5.396534 42 H 5.819458 3.141925 5.825381 4.845641 2.128205 43 H 2.452852 6.813746 11.103344 6.151757 6.680141 44 H 8.044383 6.183154 6.756143 4.635478 3.129852 45 H 4.440706 8.713802 12.665937 7.041145 8.076660 46 H 4.896768 7.383300 10.108326 3.878875 5.884689 47 H 6.781883 10.856891 14.516528 8.491933 9.724599 48 H 7.107952 9.841408 12.363956 6.144548 8.018061 6 7 8 9 10 6 N 0.000000 7 N 5.128774 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611965 10.690339 12.759145 0.000000 10 C 3.201979 2.981200 4.423807 10.330235 0.000000 11 C 2.490947 4.471818 5.864110 10.044600 1.558469 12 C 3.546735 2.429837 3.603241 10.344986 1.548969 13 C 4.651248 3.361885 4.202527 11.777008 1.536031 14 C 3.033970 5.406779 6.925944 10.125868 2.553598 15 C 1.297101 4.929670 6.486096 8.868928 2.546650 16 C 5.508871 4.202346 4.384151 12.882459 2.574553 17 C 5.474627 3.648188 4.514184 12.164899 2.548105 18 C 1.379164 6.025072 7.798700 6.864969 4.409801 19 C 6.841741 5.097175 4.855257 14.181149 3.864371 20 C 6.814169 4.638007 4.972150 13.521386 3.842374 21 C 6.045336 2.199915 1.323249 12.291740 3.533651 22 C 2.313953 6.501252 7.981569 7.766926 4.790920 23 C 7.380046 5.253961 5.111451 14.447248 4.328620 24 C 2.457777 6.734967 8.664362 5.389478 5.513606 25 C 6.438964 1.321936 1.355270 11.794916 4.084961 26 C 3.735787 7.970150 9.815286 4.831764 6.816740 27 C 2.840066 6.456585 8.560084 4.832805 5.542923 28 C 4.873356 8.815507 10.740541 3.509202 7.909226 29 C 4.222726 7.469069 9.602407 3.510193 6.836688 30 C 5.068972 8.593129 10.644455 2.595227 7.918894 31 C 6.470232 9.723386 11.790368 1.159907 9.240170 32 H 3.327751 4.961735 5.978092 10.939365 2.141034 33 H 2.958282 2.719632 4.199308 9.358064 2.164170 34 H 3.984473 3.304807 3.917192 10.987684 2.197616 35 H 2.806597 5.333235 7.109629 9.343506 2.828949 36 H 4.067807 5.511708 6.830691 11.088613 2.770945 37 H 3.275220 6.411636 7.883537 10.193977 3.500335 38 H 3.767292 1.994492 4.084703 9.645632 1.934833 39 H 5.244918 3.546453 4.833618 11.460795 2.712246 40 H 7.577526 5.918594 5.380266 15.024168 4.726070 41 H 7.553713 5.223292 5.576278 13.927961 4.711129 42 H 6.370294 3.227705 2.152409 12.887412 3.924277 43 H 3.356420 7.349209 8.728594 7.731819 5.807145 44 H 7.161157 2.101088 2.150113 11.994311 4.924055 45 H 4.090994 8.427721 10.126017 5.633785 7.124795 46 H 2.470222 5.641755 7.811991 5.650901 4.739321 47 H 5.836340 9.796665 11.662116 3.491277 8.897570 48 H 4.855122 7.553052 9.740984 3.492708 7.149226 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168592 3.087739 1.393788 3.843078 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672512 4.406957 5.888877 4.292915 2.217589 19 C 4.448666 4.387792 2.448884 4.865587 5.831362 20 C 4.742547 4.799645 2.438428 4.687725 6.166936 21 C 4.829151 2.528576 3.455773 6.032744 5.411965 22 C 3.915522 4.547901 6.180640 4.770631 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517349 7.019191 5.351663 3.585572 25 C 5.612379 3.474718 4.082220 6.531045 6.171328 26 C 6.159806 6.697113 8.324839 6.588088 4.722602 27 C 5.223604 5.702489 7.005799 5.439311 4.124995 28 C 7.353195 7.809765 9.421974 7.673061 5.972285 29 C 6.584909 6.972241 8.273922 6.707064 5.509740 30 C 7.536857 7.930478 9.400809 7.725787 6.302171 31 C 8.917547 9.253792 10.702373 9.039738 7.719359 32 H 1.093467 2.822024 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745627 1.089025 2.864094 4.224504 3.068254 35 H 2.166967 4.188972 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778764 3.754288 39 H 3.750652 3.881732 2.129997 3.627294 4.936288 40 H 5.162451 5.067566 3.424270 5.647793 6.474507 41 H 5.623019 5.708154 3.422477 5.388863 7.022414 42 H 4.986647 2.864443 3.751618 6.271707 5.565987 43 H 4.950511 5.418664 7.180142 5.814023 3.496090 44 H 6.467818 4.457815 4.880300 7.254509 7.021402 45 H 6.338988 6.915973 8.606230 6.862057 4.846493 46 H 4.579269 5.054834 6.143968 4.723252 3.723812 47 H 8.289085 8.736000 10.413638 8.629523 6.866354 48 H 7.051656 7.371442 8.509368 7.060981 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795510 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507466 4.150161 6.834359 4.228058 4.783247 22 C 6.653984 7.279243 1.367493 8.009144 8.549079 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898626 7.768201 1.475717 9.252272 9.141084 25 C 4.679804 4.176705 7.309254 5.291819 4.839198 26 C 9.122445 9.132788 2.510165 10.487815 10.500066 27 C 8.070572 7.526647 2.483628 9.377298 8.904949 28 C 10.311116 10.121032 3.780564 11.669251 11.501251 29 C 9.388980 8.691883 3.763269 10.677532 10.058595 30 C 10.432033 9.925706 4.269777 11.757005 11.303132 31 C 11.779569 11.144964 5.705075 13.089552 12.511962 32 H 2.752655 3.847533 4.310249 3.981530 4.817567 33 H 4.137884 4.472835 3.614596 5.461303 5.724955 34 H 2.924115 4.162142 4.691556 4.203937 5.160135 35 H 4.569076 3.833385 4.108219 5.591186 4.990706 36 H 3.382825 3.002414 5.356053 4.169245 3.852650 37 H 4.562531 4.628512 4.322244 5.530367 5.582844 38 H 3.997690 2.875660 4.910847 5.046243 4.189729 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408183 4.635783 7.084786 4.055948 5.149456 43 H 7.571039 8.316340 2.212137 8.915891 9.573273 44 H 5.564339 4.715886 8.036214 6.059590 5.269570 45 H 9.261014 9.534274 2.740454 10.626895 10.874319 46 H 7.292835 6.555282 2.672249 8.557455 7.925281 47 H 11.250935 11.156310 4.655166 12.616701 12.534236 48 H 9.713941 8.762333 4.630496 10.948689 10.096796 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.794009 8.842632 0.000000 24 C 7.836923 2.538235 9.782023 0.000000 25 C 2.090758 7.714247 5.337657 8.011804 0.000000 26 C 8.962204 3.032470 11.089389 1.400410 9.214439 27 C 7.904809 3.763394 9.719276 1.400180 7.717761 28 C 9.991582 4.412566 12.187470 2.421603 10.032140 29 C 9.051609 4.946520 10.949359 2.421763 8.671718 30 C 10.032911 5.208665 12.125530 2.794252 9.787076 31 C 11.264340 6.620028 13.397110 4.229572 10.866871 32 H 4.832400 4.221651 4.844490 5.693783 5.970316 33 H 3.239830 3.839523 6.111257 4.610113 3.884120 34 H 2.644985 4.512839 5.148845 5.949091 4.135965 35 H 6.342230 4.879195 5.738596 4.915898 6.512687 36 H 6.020584 5.792045 4.340017 6.411939 6.495229 37 H 6.910550 4.657971 5.956821 5.393548 7.551833 38 H 3.706197 5.655069 5.089515 5.584810 3.186870 39 H 4.601354 7.259729 3.369525 7.387652 4.190755 40 H 4.716434 8.514387 2.161245 9.971978 6.020269 41 H 5.589526 9.419017 2.144021 9.810775 5.315677 42 H 1.080335 6.930127 4.875697 8.206690 3.150129 43 H 7.622423 1.079864 9.812705 2.942943 8.518557 44 H 3.134926 8.552258 5.900728 8.602958 1.080376 45 H 9.178653 2.745579 11.343458 2.162023 9.655667 46 H 7.215287 4.024585 8.804379 2.146265 6.909364 47 H 10.891866 5.076197 13.183337 3.404404 10.994662 48 H 9.318823 5.884795 11.090353 3.404816 8.700795 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750884 4.818752 6.824243 6.056670 6.956148 34 H 7.015401 6.353395 8.221949 7.663008 8.508029 35 H 6.210141 4.757944 7.160890 5.938380 7.045202 36 H 7.669189 6.419497 8.737468 7.657862 8.733882 37 H 6.493497 5.652944 7.607486 6.899591 7.785978 38 H 6.944174 5.172087 7.784638 6.247492 7.483218 39 H 8.780650 6.968214 9.661178 8.040824 9.333621 40 H 11.149556 10.204533 12.379712 11.532002 12.556106 41 H 11.192492 9.447374 12.120993 10.522462 11.817594 42 H 9.263688 8.440783 10.375422 9.645354 10.549588 43 H 2.930445 4.299413 4.259049 5.300297 5.283870 44 H 9.809211 8.158470 10.519569 8.993204 10.147651 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270178 3.313881 0.000000 34 H 9.872131 2.594749 1.778499 0.000000 35 H 8.294537 3.058488 4.278971 4.728824 0.000000 36 H 10.021390 2.493458 4.742651 4.532192 1.775994 37 H 9.104906 2.475120 4.897097 4.856678 1.774472 38 H 8.649756 4.034890 2.569638 3.478565 3.478437 39 H 10.483956 4.302098 4.508543 4.618773 3.515516 40 H 13.915342 4.512836 6.141361 4.679013 6.467928 41 H 12.962915 5.792883 6.572443 6.160345 5.545470 42 H 11.829357 4.755468 3.633465 2.541230 6.740821 43 H 6.623977 5.157245 4.670326 5.287188 5.937303 44 H 11.132152 6.907461 4.774196 5.187606 7.119977 45 H 4.583851 6.829564 6.007273 7.069175 6.643102 46 H 4.598122 5.586617 4.273117 5.818245 3.955001 47 H 2.675286 8.948474 7.739529 9.080429 8.161411 48 H 2.675750 8.057726 6.506941 8.166072 6.183210 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813987 0.000000 39 H 3.143443 4.684442 2.397748 0.000000 40 H 4.979160 6.186096 6.023261 4.948233 0.000000 41 H 4.515212 6.282278 4.737422 2.494678 4.297680 42 H 6.246855 7.042606 4.523127 5.258056 4.312497 43 H 6.830866 5.624807 6.643518 8.317697 9.353749 44 H 7.182732 8.308137 3.710952 4.566109 6.818806 45 H 7.950122 6.656919 7.497089 9.292692 11.200920 46 H 5.626336 5.096710 4.213127 5.940941 9.436955 47 H 9.706074 8.494143 8.831150 10.722201 13.289952 48 H 7.927366 7.346600 6.302281 8.005905 11.860412 41 42 43 44 45 41 H 0.000000 42 H 6.046266 0.000000 43 H 10.462229 7.600859 0.000000 44 H 5.546857 4.165933 9.359539 0.000000 45 H 11.636222 9.358129 2.296369 10.332101 0.000000 46 H 8.423860 7.820449 4.765313 7.320198 4.294493 47 H 13.174203 11.229144 4.716388 11.492230 2.455403 48 H 10.457906 10.006263 6.316234 8.899030 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697676815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276396183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2901 1143. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003108 -0.000002058 2 9 0.000000328 -0.000002071 -0.000000410 3 9 -0.000000277 0.000001790 0.000000317 4 8 -0.000000278 0.000001432 0.000000499 5 7 0.000000153 -0.000000774 0.000003027 6 7 0.000000087 -0.000000445 -0.000001492 7 7 0.000000108 0.000000629 0.000003653 8 7 0.000000181 -0.000000878 0.000005069 9 7 -0.000000417 0.000001703 -0.000000280 10 6 0.000000035 0.000000195 0.000000157 11 6 0.000000049 -0.000000389 -0.000001709 12 6 0.000000235 -0.000001211 0.000001361 13 6 -0.000000016 0.000000571 0.000000141 14 6 -0.000000210 0.000001058 -0.000002807 15 6 0.000000164 -0.000001063 -0.000001619 16 6 0.000000060 -0.000000644 0.000000036 17 6 -0.000000394 0.000002200 0.000000382 18 6 0.000000168 -0.000001275 -0.000001548 19 6 -0.000000034 -0.000000203 -0.000000143 20 6 -0.000000450 0.000002575 0.000000559 21 6 0.000000189 -0.000001454 0.000003738 22 6 0.000000443 -0.000002961 -0.000001916 23 6 -0.000000154 0.000001366 0.000000269 24 6 0.000000179 -0.000000739 -0.000001287 25 6 -0.000000017 0.000000492 0.000005065 26 6 0.000000109 -0.000001543 -0.000001772 27 6 -0.000000185 0.000000797 -0.000000626 28 6 0.000000038 -0.000001055 -0.000001260 29 6 -0.000000380 0.000001491 -0.000000539 30 6 -0.000000242 0.000000565 -0.000000827 31 6 0.000000243 0.000001470 -0.000000799 32 1 0.000000137 -0.000001282 -0.000001964 33 1 0.000000251 -0.000001331 0.000001451 34 1 0.000000380 -0.000002334 0.000000966 35 1 -0.000000362 0.000001978 -0.000002449 36 1 -0.000000316 0.000001578 -0.000002795 37 1 -0.000000166 0.000000642 -0.000004028 38 1 -0.000000228 0.000001661 0.000001725 39 1 -0.000000456 0.000003119 0.000000681 40 1 0.000000198 -0.000001130 -0.000000266 41 1 -0.000000593 0.000003826 0.000000786 42 1 0.000000460 -0.000002622 0.000003311 43 1 0.000000587 -0.000003952 -0.000002075 44 1 -0.000000144 0.000001466 0.000005887 45 1 0.000000405 -0.000002690 -0.000002293 46 1 -0.000000246 0.000001492 -0.000000381 47 1 0.000000287 -0.000001581 -0.000001802 48 1 -0.000000395 0.000002640 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000077 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.46D-11 DEPred=-8.17D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00300 0.00355 0.00448 0.00499 0.00555 Eigenvalues --- 0.00709 0.01104 0.01281 0.01521 0.01641 Eigenvalues --- 0.01860 0.01963 0.02021 0.02100 0.02129 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02304 0.02325 0.02446 0.02509 Eigenvalues --- 0.02556 0.02783 0.03746 0.04177 0.04584 Eigenvalues --- 0.05004 0.05298 0.05501 0.05620 0.05670 Eigenvalues --- 0.05767 0.06012 0.06610 0.07025 0.07158 Eigenvalues --- 0.07923 0.08669 0.09093 0.09355 0.12684 Eigenvalues --- 0.14624 0.15367 0.15482 0.15910 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16041 0.16170 0.16179 0.16453 0.17240 Eigenvalues --- 0.18241 0.20009 0.22033 0.22131 0.22629 Eigenvalues --- 0.23008 0.23097 0.23290 0.24103 0.24274 Eigenvalues --- 0.24614 0.24895 0.24972 0.25236 0.25346 Eigenvalues --- 0.25948 0.25961 0.26784 0.27603 0.28395 Eigenvalues --- 0.29235 0.29717 0.30823 0.31435 0.32302 Eigenvalues --- 0.33168 0.33788 0.34271 0.34527 0.34540 Eigenvalues --- 0.34666 0.34764 0.34827 0.35305 0.35468 Eigenvalues --- 0.35500 0.35538 0.35619 0.35686 0.35731 Eigenvalues --- 0.35805 0.36059 0.36197 0.36374 0.36641 Eigenvalues --- 0.36708 0.40953 0.42206 0.42764 0.43170 Eigenvalues --- 0.43657 0.44349 0.45098 0.46096 0.46765 Eigenvalues --- 0.47027 0.47671 0.47707 0.47962 0.48557 Eigenvalues --- 0.48800 0.49453 0.49824 0.50952 0.52419 Eigenvalues --- 0.52686 0.53690 0.55299 0.56549 0.61445 Eigenvalues --- 0.65855 0.66013 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.71163412D-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= 3.00079530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71237 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 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0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13256 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.922882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705475 2.595689 2 9 0 -3.549855 -0.990192 1.769154 3 9 0 -6.992500 -0.954802 -1.395905 4 8 0 -0.814902 0.233645 -1.268194 5 7 0 -2.115262 2.018412 0.699920 6 7 0 1.554694 -1.054340 0.250360 7 7 0 -1.846420 2.725135 -0.422523 8 7 0 -3.654889 3.571664 0.625264 9 7 0 8.629533 0.996493 -1.668703 10 6 0 -1.513369 -0.223556 -0.136415 11 6 0 -0.879269 -1.582849 0.286742 12 6 0 -1.363377 0.816540 1.001569 13 6 0 -2.998601 -0.432824 -0.467603 14 6 0 -0.818231 -2.562373 -0.889789 15 6 0 0.488389 -1.411202 0.896976 16 6 0 -3.943177 -0.800866 0.488936 17 6 0 -3.470808 -0.251683 -1.767516 18 6 0 2.657463 -0.985940 1.075778 19 6 0 -5.286562 -0.982368 0.210826 20 6 0 -4.810222 -0.423467 -2.099740 21 6 0 -3.199340 2.529206 1.301091 22 6 0 2.415500 -1.303141 2.383782 23 6 0 -5.696054 -0.785874 -1.098649 24 6 0 3.952211 -0.574301 0.499652 25 6 0 -2.796673 3.644118 -0.421146 26 6 0 5.150555 -0.725480 1.208357 27 6 0 3.987725 -0.017305 -0.784482 28 6 0 6.355431 -0.321156 0.656543 29 6 0 5.187336 0.388510 -1.347616 30 6 0 6.376864 0.239122 -0.626071 31 6 0 7.622681 0.657746 -1.202997 32 1 0 -1.531795 -1.999874 1.058734 33 1 0 -0.308679 1.079723 1.102060 34 1 0 -1.729339 0.428591 1.951066 35 1 0 -0.158102 -2.178084 -1.668088 36 1 0 -1.813792 -2.713968 -1.313580 37 1 0 -0.436493 -3.528242 -0.550806 38 1 0 -1.009730 1.181116 -1.368010 39 1 0 -2.757261 0.025111 -2.533744 40 1 0 -5.983800 -1.264758 0.989138 41 1 0 -5.164380 -0.280434 -3.113265 42 1 0 -3.608002 2.119642 2.213438 43 1 0 3.100207 -1.310033 3.218788 44 1 0 -2.865205 4.390455 -1.199282 45 1 0 5.151557 -1.173537 2.195774 46 1 0 3.060999 0.095150 -1.334477 47 1 0 7.278871 -0.442926 1.211019 48 1 0 5.206663 0.821487 -2.341281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447284 0.000000 3 F 8.752898 4.676608 0.000000 4 O 4.601443 4.266524 6.292172 0.000000 5 N 5.072890 3.500431 6.084401 2.958006 0.000000 6 N 2.560173 5.326093 8.704862 3.095141 4.807545 7 N 5.961425 4.637757 6.400902 2.826076 1.353370 8 N 7.157578 4.704259 5.976092 4.774210 2.188291 9 N 9.348762 12.810280 15.745790 9.483655 11.050127 10 C 3.851399 2.892438 5.669383 1.406347 2.467418 11 C 2.834922 3.111401 6.371604 2.391991 3.829814 12 C 3.662621 2.938392 6.369659 2.406744 1.449421 13 C 5.013787 2.370152 4.133453 2.419436 2.855163 14 C 3.921331 4.123530 6.400158 2.821510 5.019269 15 C 1.745436 4.152753 7.837685 3.015303 4.310462 16 C 5.233172 1.352592 3.588132 3.734143 3.366618 17 C 6.249747 3.613817 3.610372 2.745669 3.616500 18 C 2.534640 6.245925 9.961525 4.363361 5.652107 19 C 6.540915 2.333367 2.343623 4.864353 4.393295 20 C 7.397919 4.108290 2.353728 4.133503 4.589518 21 C 5.940780 3.567647 5.813791 4.190033 1.340725 22 C 1.715843 6.005094 10.144843 5.112156 5.864803 23 C 7.495829 3.587786 1.340772 4.989370 4.890904 24 C 3.982047 7.620078 11.114163 5.148148 6.601250 25 C 7.097643 5.180881 6.301205 4.034381 2.089026 26 C 4.706719 8.722482 12.421295 6.529924 7.783287 27 C 4.968618 8.017647 11.037122 4.833444 6.602578 28 C 6.080641 9.990005 13.519664 7.444871 8.787952 29 C 6.287034 9.378356 12.253783 6.004760 7.757378 30 C 6.760106 10.285332 13.444627 7.220378 8.777262 31 C 8.191299 11.677968 14.705136 8.448486 10.014990 32 H 2.775941 2.365739 6.077559 3.304109 4.076249 33 H 3.336538 3.903176 7.419743 2.567141 2.075234 34 H 3.342396 2.315235 6.388807 3.352288 2.059572 35 H 4.387245 4.972897 6.948345 2.531351 5.200818 36 H 4.788427 3.935551 5.469960 3.112597 5.151746 37 H 3.828436 4.638635 7.093519 3.848329 5.928571 38 H 5.213333 4.583515 6.352673 0.972432 2.489899 39 H 6.456333 4.491545 4.493568 2.327630 3.852531 40 H 6.947495 2.570584 2.608060 5.835947 5.082169 41 H 8.350636 5.191191 2.597329 4.752528 5.396498 42 H 5.819441 3.141948 5.825323 4.845633 2.128205 43 H 2.452851 6.813740 11.103347 6.151751 6.680147 44 H 8.044352 6.183181 6.756108 4.635468 3.129852 45 H 4.440699 8.713793 12.665943 7.041155 8.076681 46 H 4.896776 7.383351 10.108363 3.878941 5.884844 47 H 6.781878 10.856902 14.516546 8.491962 9.724667 48 H 7.107958 9.841467 12.364001 6.144618 8.018237 6 7 8 9 10 6 N 0.000000 7 N 5.128818 0.000000 8 N 6.977121 2.255001 0.000000 9 N 7.611968 10.690498 12.759342 0.000000 10 C 3.202001 2.981200 4.423794 10.330290 0.000000 11 C 2.490948 4.471819 5.864100 10.044605 1.558469 12 C 3.546780 2.429836 3.603240 10.345095 1.548969 13 C 4.651263 3.361883 4.202499 11.777058 1.536031 14 C 3.033955 5.406778 6.925924 10.125833 2.553597 15 C 1.297101 4.929674 6.486103 8.868931 2.546652 16 C 5.508880 4.202360 4.384144 12.882506 2.574552 17 C 5.474646 3.648162 4.514118 12.164948 2.548106 18 C 1.379164 6.025109 7.798751 6.864972 4.409817 19 C 6.841749 5.097184 4.855237 14.181193 3.864370 20 C 6.814186 4.637982 4.972073 13.521431 3.842375 21 C 6.045385 2.199915 1.323248 12.291913 3.533641 22 C 2.313953 6.501254 7.981587 7.766928 4.790920 23 C 7.380057 5.253952 5.111397 14.447292 4.328619 24 C 2.457778 6.735042 8.664454 5.389480 5.513635 25 C 6.439008 1.321936 1.355270 11.795106 4.084953 26 C 3.735790 7.970205 9.815360 4.831764 6.816761 27 C 2.840066 6.456720 8.560235 4.832807 5.542974 28 C 4.873358 8.815590 10.740649 3.509203 7.909256 29 C 4.222727 7.469225 9.602586 3.510195 6.836745 30 C 5.068974 8.593258 10.644611 2.595228 7.918940 31 C 6.470235 9.723533 11.790548 1.159907 9.240222 32 H 3.327750 4.961735 5.978082 10.939365 2.141034 33 H 2.958340 2.719628 4.199313 9.358188 2.164171 34 H 3.984515 3.304807 3.917193 10.987788 2.197616 35 H 2.806584 5.333235 7.109612 9.343472 2.828949 36 H 4.067797 5.511704 6.830660 11.088583 2.770942 37 H 3.275193 6.411636 7.883520 10.193908 3.500334 38 H 3.767315 1.994489 4.084694 9.645720 1.934834 39 H 5.244942 3.546409 4.833540 11.460845 2.712248 40 H 7.577531 5.918611 5.380262 15.024210 4.726069 41 H 7.553732 5.223255 5.576183 13.928006 4.711130 42 H 6.370343 3.227706 2.152409 12.887581 3.924267 43 H 3.356420 7.349207 8.728611 7.731823 5.807143 44 H 7.161199 2.101088 2.150113 11.994514 4.924047 45 H 4.090998 8.427739 10.126051 5.633784 7.124803 46 H 2.470220 5.641918 7.812163 5.650903 4.739385 47 H 5.836342 9.796734 11.662210 3.491277 8.897595 48 H 4.855122 7.553243 9.741200 3.492711 7.149293 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526492 2.528504 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898761 3.870193 2.494991 0.000000 16 C 3.168582 3.087744 1.393788 3.843055 4.491969 17 C 3.564836 3.640081 1.394835 3.625721 4.911134 18 C 3.672513 4.406995 5.888890 4.292907 2.217589 19 C 4.448660 4.387792 2.448884 4.865568 5.831360 20 C 4.742558 4.799633 2.438428 4.687738 6.166944 21 C 4.829144 2.528576 3.455749 6.032729 5.411975 22 C 3.915522 4.547908 6.180642 4.770634 2.436396 23 C 5.075027 5.074518 2.792690 5.195452 6.528467 24 C 4.940212 5.517412 7.019215 5.351645 3.585573 25 C 5.612373 3.474716 4.082204 6.531033 6.171332 26 C 6.159808 6.697157 8.324857 6.588081 4.722602 27 C 5.223607 5.702593 7.005841 5.439272 4.124997 28 C 7.353197 7.809827 9.422000 7.673046 5.972285 29 C 6.584912 6.972354 8.273969 6.707023 5.509742 30 C 7.536861 7.930571 9.400849 7.725757 6.302173 31 C 8.917552 9.253895 10.702419 9.039705 7.719362 32 H 1.093467 2.822023 2.633794 2.149958 2.110413 33 H 2.842465 1.091674 3.462271 4.182340 2.623373 34 H 2.745630 1.089025 2.864092 4.224505 3.068267 35 H 2.166967 4.188977 3.543378 1.090504 2.754198 36 H 2.171127 4.245853 2.706116 1.092575 3.447287 37 H 2.163814 4.705966 4.019071 1.092491 2.726415 38 H 3.224086 2.423404 2.714985 3.778767 3.754283 39 H 3.750671 3.881716 2.129998 3.627327 4.936302 40 H 5.162440 5.067570 3.424270 5.647767 6.474502 41 H 5.623034 5.708137 3.422477 5.388887 7.022426 42 H 4.986640 2.864444 3.751591 6.271691 5.566000 43 H 4.950510 5.418668 7.180142 5.814028 3.496090 44 H 6.467811 4.457814 4.880284 7.254496 7.021405 45 H 6.338990 6.915989 8.606236 6.862065 4.846493 46 H 4.579273 5.054960 6.144020 4.723198 3.723815 47 H 8.289087 8.736051 10.413659 8.629515 6.866355 48 H 7.051660 7.371575 8.509426 7.060928 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629260 6.795525 0.000000 19 C 1.383825 2.782931 7.990976 0.000000 20 C 2.755983 1.390652 8.134286 2.424456 0.000000 21 C 3.507460 4.150107 6.834410 4.228040 4.783187 22 C 6.653983 7.279248 1.367493 8.009144 8.549085 23 C 2.365001 2.384211 8.634200 1.386008 1.384998 24 C 7.898645 7.768226 1.475717 9.252290 9.141106 25 C 4.679808 4.176653 7.309297 5.291815 4.839143 26 C 9.122457 9.132809 2.510164 10.487826 10.500086 27 C 8.070611 7.526685 2.483629 9.377333 8.904984 28 C 10.311137 10.121060 3.780564 11.669271 11.501277 29 C 9.389025 8.691928 3.763271 10.677574 10.058636 30 C 10.432069 9.925746 4.269779 11.757038 11.303169 31 C 11.779612 11.145009 5.705077 13.089592 12.512004 32 H 2.752645 3.847549 4.310248 3.981525 4.817583 33 H 4.137888 4.472825 3.614645 5.461304 5.724945 34 H 2.924118 4.162131 4.691595 4.203935 5.160123 35 H 4.569056 3.833396 4.108213 5.591168 4.990714 36 H 3.382795 3.002434 5.356046 4.169219 3.852666 37 H 4.562507 4.628530 4.322227 5.530346 5.582860 38 H 3.997701 2.875660 4.910860 5.046254 4.189732 39 H 3.350408 1.082991 6.585600 3.865882 2.145747 40 H 2.151637 3.865306 8.646195 1.082430 3.409725 41 H 3.839016 2.163343 8.900958 3.399592 1.083106 42 H 3.408169 4.635730 7.084841 4.055919 5.149392 43 H 7.571037 8.316343 2.212137 8.915890 9.573277 44 H 5.564344 4.715834 8.036255 6.059587 5.269512 45 H 9.261013 9.534288 2.740454 10.626895 10.874331 46 H 7.292884 6.555327 2.672251 8.557499 7.925321 47 H 11.250950 11.156336 4.655165 12.616715 12.534260 48 H 9.713997 8.762386 4.630498 10.948741 10.096844 21 22 23 24 25 21 C 0.000000 22 C 6.883715 0.000000 23 C 4.793964 8.842635 0.000000 24 C 7.837011 2.538235 9.782042 0.000000 25 C 2.090758 7.714256 5.337626 8.011889 0.000000 26 C 8.962273 3.032466 11.089403 1.400409 9.214505 27 C 7.904950 3.763397 9.719309 1.400180 7.717907 28 C 9.991679 4.412563 12.187492 2.421604 10.032240 29 C 9.051771 4.946523 10.949398 2.421763 8.671893 30 C 10.033051 5.208666 12.125564 2.794253 9.787225 31 C 11.264500 6.620030 13.397150 4.229574 10.867044 32 H 4.832392 4.221649 4.844497 5.693782 5.970310 33 H 3.239836 3.839531 6.111251 4.610192 3.884121 34 H 2.644987 4.512851 5.148836 5.949152 4.135965 35 H 6.342218 4.879201 5.738590 4.915882 6.512676 36 H 6.020558 5.792048 4.340011 6.411924 6.495210 37 H 6.910537 4.657977 5.956819 5.393511 7.551822 38 H 3.706189 5.655058 5.089522 5.584847 3.186863 39 H 4.601293 7.259737 3.369525 7.387680 4.190685 40 H 4.716429 8.514385 2.161245 9.971993 6.020278 41 H 5.589455 9.419025 2.144021 9.810798 5.315604 42 H 1.080335 6.930154 4.875644 8.206778 3.150129 43 H 7.622441 1.079864 9.812707 2.942944 8.518564 44 H 3.134926 8.552265 5.900696 8.603043 1.080376 45 H 9.178684 2.745570 11.343464 2.162023 9.655694 46 H 7.215448 4.024592 8.804419 2.146265 6.909535 47 H 10.891950 5.076192 13.183355 3.404404 10.994748 48 H 9.319017 5.884800 11.090401 3.404817 8.701009 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385956 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720127 3.720720 2.453988 2.454447 1.435322 32 H 6.804430 6.147610 8.073920 7.526062 8.390385 33 H 5.750939 4.818879 6.824318 6.056803 6.956258 34 H 7.015443 6.353492 8.222009 7.663113 8.508118 35 H 6.210140 4.757899 7.160880 5.938334 7.045173 36 H 7.669184 6.419465 8.737456 7.657826 8.733857 37 H 6.493477 5.652874 7.607452 6.899515 7.785919 38 H 6.944199 5.172164 7.784680 6.247581 7.483288 39 H 8.780676 6.968254 9.661211 8.040869 9.333663 40 H 11.149563 10.204566 12.379727 11.532042 12.556137 41 H 11.192514 9.447406 12.121021 10.522500 11.817630 42 H 9.263759 8.440920 10.375520 9.645511 10.549726 43 H 2.930438 4.299419 4.259045 5.300303 5.283872 44 H 9.809278 8.158619 10.519672 8.993386 10.147807 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270297 3.313881 0.000000 34 H 9.872229 2.594748 1.778500 0.000000 35 H 8.294505 3.058488 4.278983 4.728828 0.000000 36 H 10.021362 2.493456 4.742654 4.532187 1.775994 37 H 9.104841 2.475119 4.897106 4.856680 1.774471 38 H 8.649836 4.034890 2.569630 3.478563 3.478440 39 H 10.484003 4.302119 4.508529 4.618760 3.515545 40 H 13.915380 4.512825 6.141364 4.679015 6.467903 41 H 12.962956 5.792903 6.572429 6.160330 5.545487 42 H 11.829514 4.755459 3.633473 2.541233 6.740808 43 H 6.623980 5.157243 4.670329 5.287197 5.937310 44 H 11.132335 6.907454 4.774196 5.187606 7.119964 45 H 4.583851 6.829559 6.007293 7.069189 6.643118 46 H 4.598124 5.586621 4.273269 5.818360 3.954933 47 H 2.675287 8.948470 7.739589 9.080477 8.161409 48 H 2.675751 8.057729 6.507095 8.166195 6.183149 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143483 4.684477 2.397739 0.000000 40 H 4.979125 6.186065 6.023273 4.948233 0.000000 41 H 4.515240 6.282306 4.737421 2.494678 4.297680 42 H 6.246825 7.042592 4.523120 5.258000 4.312481 43 H 6.830869 5.624815 6.643503 8.317703 9.353747 44 H 7.182713 8.308125 3.710945 4.566035 6.818816 45 H 7.950130 6.656925 7.497093 9.292712 11.200914 46 H 5.626292 5.096623 4.213227 5.940985 9.436998 47 H 9.706068 8.494119 8.831185 10.722232 13.289962 48 H 7.927320 7.346507 6.302392 8.005958 11.860463 41 42 43 44 45 41 H 0.000000 42 H 6.046192 0.000000 43 H 10.462235 7.600886 0.000000 44 H 5.546777 4.165933 9.359544 0.000000 45 H 11.636240 9.358163 2.296351 10.332129 0.000000 46 H 8.423895 7.820604 4.765323 7.320371 4.294493 47 H 13.174230 11.229230 4.716380 11.492320 2.455402 48 H 10.457950 10.006448 6.316242 8.899256 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833556 0.0627581 0.0596955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2679145989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2257865137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000006 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2499 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3470 3240. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000520 -0.000003200 -0.000001937 2 9 0.000000308 -0.000002100 -0.000000362 3 9 -0.000000107 0.000001747 0.000000325 4 8 -0.000000057 0.000001353 0.000000721 5 7 0.000000309 -0.000001081 0.000002735 6 7 0.000000197 -0.000000260 -0.000001607 7 7 -0.000000220 0.000000448 0.000004052 8 7 0.000000102 -0.000000574 0.000005198 9 7 -0.000000018 0.000001960 -0.000000527 10 6 -0.000000037 0.000000200 -0.000000100 11 6 -0.000000118 -0.000000382 -0.000001538 12 6 0.000000238 -0.000001166 0.000001537 13 6 -0.000000179 0.000000588 0.000000232 14 6 -0.000000191 0.000001030 -0.000002821 15 6 0.000000006 -0.000001113 -0.000001752 16 6 -0.000000058 -0.000000400 -0.000000262 17 6 -0.000000293 0.000002082 0.000000577 18 6 0.000000235 -0.000001531 -0.000001558 19 6 0.000000346 -0.000000193 0.000000205 20 6 -0.000000287 0.000002597 0.000000498 21 6 0.000000391 -0.000001430 0.000003658 22 6 0.000000331 -0.000002885 -0.000001974 23 6 -0.000000588 0.000001429 0.000000131 24 6 -0.000000041 -0.000000562 -0.000001360 25 6 0.000000007 0.000000641 0.000004838 26 6 0.000000316 -0.000001643 -0.000001655 27 6 0.000000000 0.000000867 -0.000000766 28 6 0.000000339 -0.000000708 -0.000001727 29 6 -0.000000119 0.000001418 -0.000000354 30 6 0.000000021 0.000000673 -0.000000935 31 6 -0.000001038 0.000000913 -0.000000114 32 1 0.000000205 -0.000001164 -0.000002029 33 1 0.000000274 -0.000001408 0.000001523 34 1 0.000000386 -0.000002371 0.000000923 35 1 -0.000000320 0.000001973 -0.000002540 36 1 -0.000000222 0.000001585 -0.000002760 37 1 -0.000000164 0.000000646 -0.000004029 38 1 -0.000000355 0.000001612 0.000001684 39 1 -0.000000503 0.000002996 0.000000634 40 1 0.000000106 -0.000001090 -0.000000267 41 1 -0.000000602 0.000003774 0.000000717 42 1 0.000000547 -0.000002621 0.000003265 43 1 0.000000583 -0.000003892 -0.000002049 44 1 -0.000000135 0.000001477 0.000005951 45 1 0.000000428 -0.000002790 -0.000002323 46 1 -0.000000252 0.000001514 -0.000000361 47 1 0.000000173 -0.000001639 -0.000001843 48 1 -0.000000463 0.000002683 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000109 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 167 214 DE= 2.91D-11 DEPred=-5.92D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00304 0.00371 0.00375 0.00457 0.00508 Eigenvalues --- 0.00708 0.01105 0.01279 0.01505 0.01632 Eigenvalues --- 0.01859 0.01960 0.02023 0.02101 0.02132 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02220 0.02229 0.02252 0.02257 0.02280 Eigenvalues --- 0.02283 0.02287 0.02321 0.02435 0.02508 Eigenvalues --- 0.02556 0.02778 0.03734 0.04163 0.04574 Eigenvalues --- 0.05004 0.05289 0.05502 0.05620 0.05653 Eigenvalues --- 0.05728 0.05999 0.06613 0.07025 0.07168 Eigenvalues --- 0.07918 0.08659 0.09075 0.09352 0.12675 Eigenvalues --- 0.14622 0.15365 0.15385 0.15905 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16041 0.16161 0.16179 0.16460 0.17236 Eigenvalues --- 0.18215 0.19850 0.22022 0.22130 0.22585 Eigenvalues --- 0.23020 0.23109 0.23287 0.24096 0.24274 Eigenvalues --- 0.24607 0.24898 0.24968 0.25219 0.25349 Eigenvalues --- 0.25950 0.25969 0.26783 0.27600 0.28445 Eigenvalues --- 0.29253 0.29730 0.31018 0.31414 0.32312 Eigenvalues --- 0.33078 0.33805 0.34350 0.34526 0.34541 Eigenvalues --- 0.34661 0.34762 0.34842 0.35331 0.35479 Eigenvalues --- 0.35501 0.35534 0.35608 0.35682 0.35734 Eigenvalues --- 0.35793 0.36072 0.36348 0.36384 0.36537 Eigenvalues --- 0.37042 0.40959 0.42144 0.42750 0.43190 Eigenvalues --- 0.43662 0.44393 0.45402 0.46102 0.46797 Eigenvalues --- 0.46940 0.47674 0.47686 0.47907 0.48557 Eigenvalues --- 0.48870 0.49459 0.49841 0.51084 0.52415 Eigenvalues --- 0.52686 0.53727 0.55394 0.56586 0.61526 Eigenvalues --- 0.65666 0.66018 1.29236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.20756381D-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= 3.04486079D-03 Quartic linear search produced a step of -0.71099. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71237 -0.00000 -0.00000 0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87448 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04664 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 0.00000 0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 -0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 -0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A72 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 -0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12245 -0.00000 -0.00000 0.00000 -0.00000 3.12244 D5 -2.84102 0.00000 -0.00001 -0.00000 -0.00001 -2.84103 D6 -0.75539 -0.00000 -0.00001 -0.00001 -0.00002 -0.75541 D7 1.35834 -0.00000 -0.00001 -0.00000 -0.00001 1.35832 D8 3.03713 0.00000 0.00001 0.00000 0.00001 3.03714 D9 0.01016 0.00000 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0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 -0.00000 0.00000 -3.13044 D102 0.02448 0.00000 0.00000 -0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 0.00000 -3.11876 D105 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13256 D106 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 -0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 -0.00000 0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.701727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705529 2.595686 2 9 0 -3.549863 -0.990139 1.769164 3 9 0 -6.992502 -0.954783 -1.395901 4 8 0 -0.814894 0.233609 -1.268206 5 7 0 -2.115225 2.018407 0.699902 6 7 0 1.554682 -1.054356 0.250363 7 7 0 -1.846384 2.725117 -0.422548 8 7 0 -3.654818 3.571694 0.625263 9 7 0 8.629489 0.996586 -1.668687 10 6 0 -1.513364 -0.223574 -0.136422 11 6 0 -0.879280 -1.582872 0.286746 12 6 0 -1.363354 0.816527 1.001556 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818252 -2.562407 -0.889776 15 6 0 0.488380 -1.411234 0.896978 16 6 0 -3.943181 -0.800836 0.488942 17 6 0 -3.470801 -0.251715 -1.767523 18 6 0 2.657453 -0.985963 1.075779 19 6 0 -5.286568 -0.982328 0.210834 20 6 0 -4.810217 -0.423491 -2.099745 21 6 0 -3.199281 2.529230 1.301089 22 6 0 2.415494 -1.303182 2.383780 23 6 0 -5.696055 -0.785862 -1.098647 24 6 0 3.952194 -0.574301 0.499656 25 6 0 -2.796617 3.644122 -0.421161 26 6 0 5.150545 -0.725499 1.208345 27 6 0 3.987694 -0.017264 -0.784460 28 6 0 6.355414 -0.321151 0.656534 29 6 0 5.187298 0.388574 -1.347593 30 6 0 6.376833 0.239169 -0.626062 31 6 0 7.622642 0.657818 -1.202985 32 1 0 -1.531811 -1.999881 1.058742 33 1 0 -0.308652 1.079696 1.102040 34 1 0 -1.729317 0.428588 1.951056 35 1 0 -0.158118 -2.178131 -1.668078 36 1 0 -1.813813 -2.713996 -1.313566 37 1 0 -0.436523 -3.528277 -0.550784 38 1 0 -1.009722 1.181080 -1.368035 39 1 0 -2.757250 0.025051 -2.533757 40 1 0 -5.983811 -1.264691 0.989151 41 1 0 -5.164371 -0.280480 -3.113275 42 1 0 -3.607938 2.119679 2.213444 43 1 0 3.100204 -1.310079 3.218784 44 1 0 -2.865145 4.390456 -1.199301 45 1 0 5.151557 -1.173590 2.195746 46 1 0 3.060963 0.095204 -1.334444 47 1 0 7.278860 -0.442935 1.210998 48 1 0 5.206616 0.821583 -2.341244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601455 4.266524 6.292171 0.000000 5 N 5.072909 3.500408 6.084413 2.958008 0.000000 6 N 2.560173 5.326092 8.704852 3.095125 4.807512 7 N 5.961447 4.637733 6.400907 2.826079 1.353370 8 N 7.157594 4.704237 5.976139 4.774222 2.188291 9 N 9.348761 12.810250 15.745757 9.483612 11.050032 10 C 3.851411 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371600 2.391992 3.829813 12 C 3.662639 2.938381 6.369666 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855166 14 C 3.921319 4.123553 6.400155 2.821512 5.019270 15 C 1.745436 4.152762 7.837681 3.015303 4.310456 16 C 5.233185 1.352592 3.588132 3.734143 3.366609 17 C 6.249749 3.613817 3.610372 2.745669 3.616521 18 C 2.534640 6.245924 9.961516 4.363349 5.652077 19 C 6.540925 2.333366 2.343623 4.864353 4.393291 20 C 7.397921 4.108290 2.353728 4.133502 4.589539 21 C 5.940795 3.567627 5.813831 4.190042 1.340725 22 C 1.715843 6.005101 10.144840 5.112156 5.864795 23 C 7.495834 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620068 11.114148 5.148125 6.601197 25 C 7.097663 5.180857 6.301229 4.034391 2.089026 26 C 4.706722 8.722480 12.421283 6.529905 7.783248 27 C 4.968616 8.017621 11.037097 4.833405 6.602493 28 C 6.080643 9.989995 13.519647 7.444845 8.787898 29 C 6.287032 9.378326 12.253754 6.004717 7.757283 30 C 6.760105 10.285310 13.444601 7.220341 8.777182 31 C 8.191298 11.677941 14.705106 8.448446 10.014901 32 H 2.775942 2.365758 6.077553 3.304109 4.076245 33 H 3.336560 3.903168 7.419749 2.567141 2.075235 34 H 3.342412 2.315223 6.388815 3.352288 2.059571 35 H 4.387235 4.972916 6.948343 2.531352 5.200820 36 H 4.788419 3.935578 5.469957 3.112599 5.151751 37 H 3.828415 4.638662 7.093515 3.848331 5.928571 38 H 5.213355 4.583506 6.352665 0.972432 2.489903 39 H 6.456332 4.491545 4.493568 2.327630 3.852560 40 H 6.947507 2.570584 2.608060 5.835946 5.082160 41 H 8.350635 5.191191 2.597330 4.752527 5.396525 42 H 5.819450 3.141930 5.825372 4.845641 2.128205 43 H 2.452851 6.813747 11.103345 6.151752 6.680142 44 H 8.044373 6.183157 6.756131 4.635478 3.129851 45 H 4.440703 8.713801 12.665938 7.041145 8.076665 46 H 4.896771 7.383317 10.108334 3.878893 5.884743 47 H 6.781881 10.856897 14.516531 8.491938 9.724621 48 H 7.107955 9.841428 12.363965 6.144567 8.018124 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690398 12.759215 0.000000 10 C 3.201985 2.981199 4.423804 10.330252 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546749 2.429837 3.603241 10.345025 1.548969 13 C 4.651251 3.361882 4.202521 11.777022 1.536031 14 C 3.033966 5.406780 6.925940 10.125855 2.553598 15 C 1.297101 4.929672 6.486099 8.868928 2.546651 16 C 5.508873 4.202346 4.384148 12.882473 2.574553 17 C 5.474630 3.648179 4.514171 12.164910 2.548105 18 C 1.379164 6.025085 7.798715 6.864970 4.409805 19 C 6.841743 5.097174 4.855252 14.181162 3.864371 20 C 6.814172 4.637998 4.972134 13.521395 3.842375 21 C 6.045351 2.199915 1.323248 12.291801 3.533650 22 C 2.313953 6.501252 7.981572 7.766927 4.790919 23 C 7.380048 5.253956 5.111439 14.447259 4.328620 24 C 2.457777 6.734993 8.664391 5.389479 5.513613 25 C 6.438979 1.321936 1.355270 11.794985 4.084959 26 C 3.735788 7.970168 9.815307 4.831764 6.816745 27 C 2.840065 6.456633 8.560136 4.832806 5.542938 28 C 4.873356 8.815536 10.740575 3.509202 7.909234 29 C 4.222726 7.469125 9.602470 3.510194 6.836705 30 C 5.068972 8.593175 10.644508 2.595228 7.918907 31 C 6.470232 9.723440 11.790431 1.159907 9.240185 32 H 3.327751 4.961732 5.978086 10.939365 2.141033 33 H 2.958301 2.719632 4.199309 9.358109 2.164170 34 H 3.984486 3.304807 3.917192 10.987722 2.197616 35 H 2.806594 5.333238 7.109628 9.343494 2.828950 36 H 4.067805 5.511708 6.830684 11.088602 2.770945 37 H 3.275213 6.411637 7.883533 10.193953 3.500335 38 H 3.767300 1.994493 4.084704 9.645663 1.934833 39 H 5.244921 3.546440 4.833603 11.460805 2.712247 40 H 7.577527 5.918595 5.380264 15.024181 4.726070 41 H 7.553715 5.223280 5.576259 13.927968 4.711129 42 H 6.370308 3.227705 2.152409 12.887470 3.924276 43 H 3.356420 7.349207 8.728596 7.731822 5.807143 44 H 7.161172 2.101088 2.150113 11.994386 4.924053 45 H 4.090996 8.427726 10.126024 5.633784 7.124796 46 H 2.470220 5.641813 7.812051 5.650902 4.739340 47 H 5.836340 9.796688 11.662145 3.491276 8.897576 48 H 4.855121 7.553122 9.741061 3.492710 7.149246 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910431 3.076889 0.000000 15 C 1.507427 2.898754 3.870192 2.494990 0.000000 16 C 3.168589 3.087740 1.393788 3.843069 4.491972 17 C 3.564826 3.640091 1.394835 3.625708 4.911126 18 C 3.672513 4.406968 5.888880 4.292914 2.217589 19 C 4.448663 4.387792 2.448884 4.865577 5.831361 20 C 4.742549 4.799643 2.438428 4.687726 6.166937 21 C 4.829149 2.528576 3.455769 6.032740 5.411968 22 C 3.915522 4.547901 6.180640 4.770632 2.436396 23 C 5.075024 5.074524 2.792690 5.195450 6.528464 24 C 4.940211 5.517369 7.019197 5.351658 3.585572 25 C 5.612377 3.474717 4.082215 6.531044 6.171330 26 C 6.159807 6.697126 8.324843 6.588087 4.722602 27 C 5.223604 5.702524 7.005810 5.439298 4.124995 28 C 7.353195 7.809785 9.421981 7.673056 5.972285 29 C 6.584909 6.972280 8.273934 6.707050 5.509740 30 C 7.536858 7.930510 9.400820 7.725777 6.302171 31 C 8.917548 9.253828 10.702386 9.039726 7.719360 32 H 1.093468 2.822021 2.633791 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623365 34 H 2.745626 1.089025 2.864094 4.224502 3.068258 35 H 2.166967 4.188975 3.543381 1.090504 2.754197 36 H 2.171127 4.245856 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224088 2.423409 2.714978 3.778768 3.754288 39 H 3.750657 3.881728 2.129997 3.627303 4.936291 40 H 5.162447 5.067568 3.424270 5.647782 6.474506 41 H 5.623022 5.708150 3.422477 5.388867 7.022415 42 H 4.986644 2.864443 3.751614 6.271702 5.565990 43 H 4.950511 5.418663 7.180141 5.814025 3.496090 44 H 6.467816 4.457815 4.880294 7.254508 7.021404 45 H 6.338989 6.915976 8.606231 6.862061 4.846493 46 H 4.579269 5.054877 6.143982 4.723233 3.723813 47 H 8.289085 8.736016 10.413643 8.629521 6.866355 48 H 7.051656 7.371488 8.509384 7.060962 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795512 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150151 6.834374 4.228056 4.783236 22 C 6.653985 7.279243 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898632 7.768206 1.475717 9.252277 9.141087 25 C 4.679802 4.176692 7.309268 5.291815 4.839184 26 C 9.122449 9.132791 2.510165 10.487818 10.500069 27 C 8.070583 7.526655 2.483628 9.377307 8.904955 28 C 10.311123 10.121037 3.780564 11.669257 11.501255 29 C 9.388994 8.691892 3.763270 10.677544 10.058603 30 C 10.432044 9.925714 4.269778 11.757014 11.303139 31 C 11.779582 11.144974 5.705076 13.089563 12.511970 32 H 2.752651 3.847537 4.310249 3.981528 4.817571 33 H 4.137885 4.472833 3.614611 5.461304 5.724953 34 H 2.924116 4.162140 4.691568 4.203937 5.160133 35 H 4.569068 3.833385 4.108219 5.591177 4.990703 36 H 3.382813 3.002418 5.356051 4.169232 3.852652 37 H 4.562523 4.628515 4.322240 5.530357 5.582846 38 H 3.997691 2.875657 4.910852 5.046243 4.189727 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408181 4.635775 7.084801 4.055945 5.149446 43 H 7.571040 8.316339 2.212137 8.915892 9.573273 44 H 5.564336 4.715872 8.036227 6.059586 5.269554 45 H 9.261014 9.534276 2.740454 10.626896 10.874320 46 H 7.292850 6.555292 2.672250 8.557466 7.925289 47 H 11.250940 11.156315 4.655166 12.616705 12.534240 48 H 9.713958 8.762345 4.630497 10.948703 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794001 8.842633 0.000000 24 C 7.836950 2.538235 9.782027 0.000000 25 C 2.090758 7.714248 5.337648 8.011832 0.000000 26 C 8.962224 3.032469 11.089391 1.400409 9.214460 27 C 7.904857 3.763395 9.719283 1.400180 7.717812 28 C 9.991613 4.412565 12.187474 2.421603 10.032173 29 C 9.051665 4.946522 10.949368 2.421763 8.671781 30 C 10.032958 5.208666 12.125537 2.794252 9.787128 31 C 11.264395 6.620029 13.397119 4.229573 10.866933 32 H 4.832394 4.221651 4.844491 5.693783 5.970311 33 H 3.239831 3.839523 6.111256 4.610139 3.884121 34 H 2.644985 4.512842 5.148843 5.949111 4.135964 35 H 6.342229 4.879198 5.738590 4.915894 6.512688 36 H 6.020578 5.792047 4.340011 6.411935 6.495225 37 H 6.910546 4.657974 5.956817 5.393537 7.551831 38 H 3.706198 5.655066 5.089514 5.584822 3.186871 39 H 4.601342 7.259728 3.369525 7.387656 4.190739 40 H 4.716434 8.514388 2.161245 9.971983 6.020268 41 H 5.589513 9.419017 2.144021 9.810777 5.315659 42 H 1.080335 6.930132 4.875690 8.206716 3.150129 43 H 7.622425 1.079864 9.812706 2.942943 8.518557 44 H 3.134926 8.552259 5.900717 8.602986 1.080376 45 H 9.178659 2.745576 11.343458 2.162023 9.655673 46 H 7.215343 4.024587 8.804388 2.146265 6.909425 47 H 10.891892 5.076196 13.183341 3.404404 10.994690 48 H 9.318892 5.884797 11.090363 3.404817 8.700873 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526061 8.390385 33 H 5.750901 4.818796 6.824267 6.056717 6.956186 34 H 7.015415 6.353428 8.221969 7.663045 8.508060 35 H 6.210142 4.757929 7.160887 5.938363 7.045192 36 H 7.669188 6.419486 8.737464 7.657849 8.733873 37 H 6.493492 5.652921 7.607476 6.899565 7.785958 38 H 6.944182 5.172113 7.784652 6.247522 7.483242 39 H 8.780654 6.968221 9.661183 8.040832 9.333629 40 H 11.149559 10.204543 12.379717 11.532014 12.556115 41 H 11.192494 9.447378 12.120997 10.522467 11.817599 42 H 9.263708 8.440828 10.375452 9.645407 10.549633 43 H 2.930443 4.299416 4.259049 5.300300 5.283872 44 H 9.809232 8.158523 10.519604 8.993269 10.147706 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270221 3.313878 0.000000 34 H 9.872166 2.594744 1.778499 0.000000 35 H 8.294526 3.058488 4.278978 4.728825 0.000000 36 H 10.021380 2.493457 4.742654 4.532188 1.775994 37 H 9.104884 2.475121 4.897101 4.856676 1.774472 38 H 8.649783 4.034889 2.569639 3.478566 3.478441 39 H 10.483965 4.302104 4.508540 4.618770 3.515522 40 H 13.915354 4.512832 6.141362 4.679014 6.467916 41 H 12.962921 5.792888 6.572440 6.160342 5.545470 42 H 11.829410 4.755461 3.633465 2.541230 6.740819 43 H 6.623979 5.157245 4.670325 5.287190 5.937306 44 H 11.132218 6.907456 4.774197 5.187606 7.119978 45 H 4.583851 6.829564 6.007277 7.069178 6.643109 46 H 4.598123 5.586617 4.273170 5.818285 3.954978 47 H 2.675286 8.948473 7.739548 9.080445 8.161411 48 H 2.675750 8.057726 6.506996 8.166116 6.183188 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813989 0.000000 39 H 3.143456 4.684452 2.397742 0.000000 40 H 4.979144 6.186083 6.023262 4.948233 0.000000 41 H 4.515217 6.282283 4.737418 2.494678 4.297680 42 H 6.246847 7.042601 4.523128 5.258047 4.312497 43 H 6.830867 5.624810 6.643513 8.317696 9.353751 44 H 7.182729 8.308136 3.710952 4.566091 6.818805 45 H 7.950126 6.656923 7.497090 9.292695 11.200919 46 H 5.626320 5.096680 4.213161 5.940949 9.436967 47 H 9.706072 8.494136 8.831161 10.722206 13.289956 48 H 7.927349 7.346567 6.302319 8.005915 11.860427 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462229 7.600863 0.000000 44 H 5.546836 4.165933 9.359539 0.000000 45 H 11.636224 9.358134 2.296363 10.332108 0.000000 46 H 8.423864 7.820502 4.765317 7.320260 4.294493 47 H 13.174206 11.229169 4.716387 11.492260 2.455403 48 H 10.457912 10.006327 6.316238 8.899113 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691488151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2270207474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000436 -0.000003038 -0.000002075 2 9 0.000000292 -0.000002023 -0.000000400 3 9 -0.000000307 0.000001770 0.000000299 4 8 -0.000000259 0.000001391 0.000000541 5 7 0.000000296 -0.000000737 0.000003091 6 7 0.000000052 -0.000000497 -0.000001500 7 7 -0.000000081 0.000000503 0.000003781 8 7 0.000000157 -0.000000667 0.000005078 9 7 -0.000000268 0.000001834 -0.000000380 10 6 -0.000000027 0.000000168 0.000000200 11 6 0.000000047 -0.000000377 -0.000001621 12 6 0.000000140 -0.000001202 0.000001302 13 6 -0.000000142 0.000000483 0.000000104 14 6 -0.000000233 0.000001107 -0.000002822 15 6 0.000000128 -0.000000974 -0.000001643 16 6 0.000000141 -0.000000640 -0.000000137 17 6 -0.000000325 0.000002262 0.000000559 18 6 0.000000143 -0.000001273 -0.000001565 19 6 0.000000054 -0.000000151 -0.000000020 20 6 -0.000000393 0.000002551 0.000000501 21 6 0.000000329 -0.000001640 0.000003621 22 6 0.000000463 -0.000003057 -0.000001910 23 6 -0.000000217 0.000001403 0.000000263 24 6 0.000000088 -0.000000739 -0.000001376 25 6 0.000000004 0.000000561 0.000004973 26 6 0.000000271 -0.000001517 -0.000001712 27 6 -0.000000122 0.000000783 -0.000000746 28 6 0.000000151 -0.000000919 -0.000001605 29 6 -0.000000153 0.000001482 -0.000000347 30 6 -0.000000081 0.000000636 -0.000000855 31 6 -0.000000380 0.000001186 -0.000000472 32 1 0.000000213 -0.000001340 -0.000002000 33 1 0.000000232 -0.000001348 0.000001432 34 1 0.000000413 -0.000002317 0.000000955 35 1 -0.000000346 0.000001975 -0.000002478 36 1 -0.000000285 0.000001578 -0.000002789 37 1 -0.000000162 0.000000638 -0.000004032 38 1 -0.000000204 0.000001637 0.000001754 39 1 -0.000000485 0.000003031 0.000000661 40 1 0.000000169 -0.000001109 -0.000000253 41 1 -0.000000603 0.000003791 0.000000754 42 1 0.000000476 -0.000002580 0.000003331 43 1 0.000000610 -0.000003934 -0.000002053 44 1 -0.000000148 0.000001467 0.000005919 45 1 0.000000399 -0.000002743 -0.000002260 46 1 -0.000000259 0.000001518 -0.000000359 47 1 0.000000215 -0.000001601 -0.000001813 48 1 -0.000000441 0.000002671 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005919 RMS 0.000001625 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 0.000000033 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -4.09D-12 DEPred=-2.70D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00304 0.00371 0.00375 0.00457 0.00508 Eigenvalues --- 0.00708 0.01105 0.01279 0.01505 0.01632 Eigenvalues --- 0.01859 0.01960 0.02023 0.02101 0.02132 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02220 0.02229 0.02252 0.02257 0.02280 Eigenvalues --- 0.02283 0.02287 0.02321 0.02435 0.02508 Eigenvalues --- 0.02556 0.02778 0.03734 0.04163 0.04574 Eigenvalues --- 0.05004 0.05289 0.05502 0.05620 0.05653 Eigenvalues --- 0.05728 0.05999 0.06613 0.07025 0.07168 Eigenvalues --- 0.07918 0.08659 0.09075 0.09352 0.12675 Eigenvalues --- 0.14622 0.15365 0.15385 0.15905 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16041 0.16161 0.16179 0.16460 0.17236 Eigenvalues --- 0.18215 0.19850 0.22022 0.22130 0.22585 Eigenvalues --- 0.23020 0.23109 0.23287 0.24096 0.24274 Eigenvalues --- 0.24607 0.24898 0.24968 0.25219 0.25349 Eigenvalues --- 0.25950 0.25969 0.26783 0.27600 0.28445 Eigenvalues --- 0.29253 0.29730 0.31018 0.31414 0.32312 Eigenvalues --- 0.33078 0.33805 0.34350 0.34526 0.34541 Eigenvalues --- 0.34661 0.34762 0.34842 0.35331 0.35479 Eigenvalues --- 0.35501 0.35534 0.35608 0.35682 0.35734 Eigenvalues --- 0.35793 0.36072 0.36348 0.36384 0.36537 Eigenvalues --- 0.37042 0.40959 0.42144 0.42750 0.43190 Eigenvalues --- 0.43662 0.44393 0.45402 0.46102 0.46797 Eigenvalues --- 0.46940 0.47674 0.47686 0.47907 0.48557 Eigenvalues --- 0.48870 0.49459 0.49841 0.51084 0.52415 Eigenvalues --- 0.52686 0.53727 0.55394 0.56586 0.61526 Eigenvalues --- 0.65666 0.66018 1.29236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.81590583D-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= 3.04486095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.571517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705500 2.595688 2 9 0 -3.549861 -0.990159 1.769160 3 9 0 -6.992501 -0.954795 -1.395906 4 8 0 -0.814898 0.233626 -1.268200 5 7 0 -2.115241 2.018409 0.699912 6 7 0 1.554687 -1.054352 0.250361 7 7 0 -1.846401 2.725126 -0.422534 8 7 0 -3.654847 3.571683 0.625271 9 7 0 8.629508 0.996543 -1.668694 10 6 0 -1.513367 -0.223566 -0.136419 11 6 0 -0.879275 -1.582862 0.286743 12 6 0 -1.363364 0.816532 1.001562 13 6 0 -2.998600 -0.432827 -0.467604 14 6 0 -0.818241 -2.562390 -0.889785 15 6 0 0.488383 -1.411219 0.896976 16 6 0 -3.943180 -0.800849 0.488939 17 6 0 -3.470804 -0.251703 -1.767521 18 6 0 2.657457 -0.985953 1.075778 19 6 0 -5.286566 -0.982345 0.210830 20 6 0 -4.810218 -0.423484 -2.099745 21 6 0 -3.199305 2.529220 1.301096 22 6 0 2.415495 -1.303161 2.383781 23 6 0 -5.696055 -0.785870 -1.098650 24 6 0 3.952201 -0.574302 0.499653 25 6 0 -2.796642 3.644122 -0.421149 26 6 0 5.150549 -0.725487 1.208352 27 6 0 3.987708 -0.017289 -0.784472 28 6 0 6.355421 -0.321150 0.656539 29 6 0 5.187315 0.388539 -1.347606 30 6 0 6.376846 0.239147 -0.626066 31 6 0 7.622659 0.657784 -1.202991 32 1 0 -1.531804 -1.999879 1.058736 33 1 0 -0.308663 1.079707 1.102049 34 1 0 -1.729326 0.428588 1.951061 35 1 0 -0.158110 -2.178106 -1.668085 36 1 0 -1.813802 -2.713982 -1.313576 37 1 0 -0.436508 -3.528260 -0.550798 38 1 0 -1.009728 1.181096 -1.368024 39 1 0 -2.757254 0.025074 -2.533753 40 1 0 -5.983808 -1.264720 0.989144 41 1 0 -5.164373 -0.280465 -3.113273 42 1 0 -3.607962 2.119663 2.213447 43 1 0 3.100203 -1.310053 3.218787 44 1 0 -2.865173 4.390459 -1.199286 45 1 0 5.151556 -1.173559 2.195762 46 1 0 3.060980 0.095171 -1.334463 47 1 0 7.278863 -0.442924 1.211011 48 1 0 5.206638 0.821531 -2.341265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447295 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601447 4.266524 6.292172 0.000000 5 N 5.072895 3.500416 6.084411 2.958008 0.000000 6 N 2.560173 5.326095 8.704857 3.095133 4.807529 7 N 5.961433 4.637741 6.400906 2.826079 1.353370 8 N 7.157580 4.704244 5.976127 4.774219 2.188291 9 N 9.348761 12.810264 15.745771 9.483631 11.050074 10 C 3.851403 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111412 6.371601 2.391991 3.829814 12 C 3.662626 2.938385 6.369665 2.406744 1.449421 13 C 5.013790 2.370152 4.133453 2.419435 2.855167 14 C 3.921327 4.123547 6.400156 2.821509 5.019270 15 C 1.745436 4.152760 7.837682 3.015302 4.310458 16 C 5.233178 1.352592 3.588132 3.734143 3.366614 17 C 6.249746 3.613817 3.610372 2.745669 3.616516 18 C 2.534640 6.245926 9.961520 4.363354 5.652089 19 C 6.540919 2.333366 2.343623 4.864353 4.393294 20 C 7.397918 4.108290 2.353728 4.133502 4.589534 21 C 5.940781 3.567633 5.813821 4.190039 1.340725 22 C 1.715843 6.005098 10.144840 5.112155 5.864794 23 C 7.495831 3.587786 1.340772 4.989369 4.890913 24 C 3.982048 7.620074 11.114154 5.148135 6.601221 25 C 7.097649 5.180864 6.301223 4.034389 2.089026 26 C 4.706721 8.722482 12.421288 6.529913 7.783263 27 C 4.968617 8.017635 11.037108 4.833423 6.602534 28 C 6.080642 9.990001 13.519654 7.444856 8.787920 29 C 6.287033 9.378341 12.253766 6.004737 7.757328 30 C 6.760105 10.285321 13.444612 7.220357 8.777217 31 C 8.191298 11.677953 14.705119 8.448463 10.014940 32 H 2.775942 2.365754 6.077555 3.304108 4.076248 33 H 3.336544 3.903171 7.419748 2.567140 2.075234 34 H 3.342398 2.315228 6.388814 3.352288 2.059572 35 H 4.387241 4.972911 6.948343 2.531349 5.200819 36 H 4.788425 3.935571 5.469958 3.112597 5.151750 37 H 3.828428 4.638656 7.093517 3.848328 5.928572 38 H 5.213343 4.583508 6.352667 0.972432 2.489902 39 H 6.456330 4.491545 4.493567 2.327630 3.852552 40 H 6.947501 2.570584 2.608060 5.835946 5.082165 41 H 8.350633 5.191191 2.597330 4.752527 5.396519 42 H 5.819438 3.141936 5.825361 4.845638 2.128205 43 H 2.452851 6.813744 11.103345 6.151749 6.680138 44 H 8.044359 6.183164 6.756125 4.635476 3.129852 45 H 4.440702 8.713798 12.665940 7.041149 8.076668 46 H 4.896773 7.383335 10.108347 3.878916 5.884793 47 H 6.781881 10.856900 14.516537 8.491948 9.724638 48 H 7.107956 9.841447 12.363981 6.144591 8.018178 6 7 8 9 10 6 N 0.000000 7 N 5.128805 0.000000 8 N 6.977106 2.255001 0.000000 9 N 7.611966 10.690444 12.759271 0.000000 10 C 3.201993 2.981200 4.423802 10.330269 0.000000 11 C 2.490948 4.471819 5.864106 10.044602 1.558469 12 C 3.546764 2.429837 3.603241 10.345056 1.548969 13 C 4.651257 3.361883 4.202516 11.777038 1.536031 14 C 3.033958 5.406779 6.925935 10.125842 2.553597 15 C 1.297101 4.929673 6.486100 8.868929 2.546651 16 C 5.508878 4.202351 4.384148 12.882488 2.574552 17 C 5.474637 3.648174 4.514156 12.164926 2.548105 18 C 1.379164 6.025096 7.798730 6.864970 4.409811 19 C 6.841747 5.097178 4.855249 14.181175 3.864370 20 C 6.814178 4.637994 4.972118 13.521410 3.842375 21 C 6.045368 2.199915 1.323248 12.291849 3.533648 22 C 2.313953 6.501251 7.981573 7.766927 4.790918 23 C 7.380052 5.253955 5.111428 14.447273 4.328620 24 C 2.457777 6.735017 8.664419 5.389479 5.513623 25 C 6.438995 1.321936 1.355270 11.795040 4.084957 26 C 3.735789 7.970184 9.815327 4.831764 6.816752 27 C 2.840065 6.456676 8.560183 4.832806 5.542955 28 C 4.873357 8.815559 10.740605 3.509202 7.909243 29 C 4.222726 7.469174 9.602524 3.510194 6.836724 30 C 5.068972 8.593214 10.644553 2.595228 7.918922 31 C 6.470233 9.723483 11.790482 1.159907 9.240201 32 H 3.327750 4.961734 5.978086 10.939364 2.141034 33 H 2.958320 2.719631 4.199310 9.358143 2.164170 34 H 3.984500 3.304807 3.917193 10.987750 2.197616 35 H 2.806587 5.333236 7.109622 9.343481 2.828949 36 H 4.067799 5.511706 6.830678 11.088590 2.770944 37 H 3.275200 6.411636 7.883529 10.193928 3.500334 38 H 3.767309 1.994492 4.084701 9.645690 1.934833 39 H 5.244930 3.546431 4.833585 11.460822 2.712247 40 H 7.577530 5.918600 5.380266 15.024194 4.726070 41 H 7.553721 5.223273 5.576237 13.927983 4.711130 42 H 6.370324 3.227705 2.152409 12.887517 3.924273 43 H 3.356420 7.349203 8.728595 7.731822 5.807141 44 H 7.161187 2.101088 2.150113 11.994444 4.924052 45 H 4.090997 8.427729 10.126030 5.633784 7.124798 46 H 2.470219 5.641867 7.812107 5.650902 4.739362 47 H 5.836342 9.796707 11.662169 3.491276 8.897584 48 H 4.855121 7.553182 9.741128 3.492710 7.149268 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494990 0.000000 16 C 3.168587 3.087742 1.393788 3.843065 4.491971 17 C 3.564829 3.640089 1.394835 3.625711 4.911128 18 C 3.672513 4.406979 5.888884 4.292909 2.217589 19 C 4.448663 4.387793 2.448884 4.865575 5.831361 20 C 4.742552 4.799640 2.438428 4.687729 6.166939 21 C 4.829148 2.528576 3.455764 6.032737 5.411970 22 C 3.915522 4.547901 6.180640 4.770634 2.436396 23 C 5.075025 5.074523 2.792690 5.195451 6.528465 24 C 4.940211 5.517388 7.019206 5.351650 3.585573 25 C 5.612377 3.474717 4.082212 6.531040 6.171331 26 C 6.159808 6.697138 8.324849 6.588084 4.722602 27 C 5.223605 5.702557 7.005825 5.439282 4.124995 28 C 7.353196 7.809802 9.421989 7.673051 5.972285 29 C 6.584910 6.972315 8.273950 6.707033 5.509740 30 C 7.536858 7.930537 9.400833 7.725765 6.302171 31 C 8.917549 9.253857 10.702400 9.039713 7.719360 32 H 1.093467 2.822023 2.633792 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182337 2.623366 34 H 2.745628 1.089025 2.864094 4.224504 3.068260 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726414 38 H 3.224086 2.423408 2.714980 3.778766 3.754285 39 H 3.750661 3.881725 2.129998 3.627309 4.936294 40 H 5.162445 5.067569 3.424270 5.647778 6.474505 41 H 5.623025 5.708147 3.422477 5.388872 7.022418 42 H 4.986644 2.864443 3.751608 6.271699 5.565992 43 H 4.950510 5.418661 7.180140 5.814027 3.496090 44 H 6.467815 4.457815 4.880292 7.254504 7.021404 45 H 6.338991 6.915978 8.606233 6.862065 4.846494 46 H 4.579269 5.054918 6.144000 4.723211 3.723813 47 H 8.289086 8.736029 10.413650 8.629518 6.866355 48 H 7.051657 7.371529 8.509403 7.060941 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795517 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134279 2.424456 0.000000 21 C 3.507465 4.150138 6.834389 4.228053 4.783223 22 C 6.653984 7.279243 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898639 7.768214 1.475717 9.252283 9.141095 25 C 4.679805 4.176681 7.309281 5.291816 4.839172 26 C 9.122453 9.132798 2.510165 10.487821 10.500076 27 C 8.070597 7.526668 2.483629 9.377320 8.904968 28 C 10.311129 10.121046 3.780564 11.669263 11.501264 29 C 9.389009 8.691908 3.763270 10.677558 10.058617 30 C 10.432055 9.925727 4.269778 11.757025 11.303151 31 C 11.779595 11.144989 5.705076 13.089576 12.511984 32 H 2.752650 3.847540 4.310249 3.981527 4.817575 33 H 4.137887 4.472830 3.614625 5.461304 5.724951 34 H 2.924118 4.162138 4.691579 4.203938 5.160131 35 H 4.569064 3.833387 4.108215 5.591174 4.990706 36 H 3.382808 3.002423 5.356048 4.169229 3.852656 37 H 4.562519 4.628520 4.322232 5.530355 5.582850 38 H 3.997694 2.875657 4.910857 5.046247 4.189728 39 H 3.350407 1.082991 6.585589 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408180 4.635763 7.084816 4.055940 5.149431 43 H 7.571038 8.316339 2.212137 8.915890 9.573273 44 H 5.564340 4.715861 8.036240 6.059587 5.269542 45 H 9.261014 9.534281 2.740454 10.626896 10.874325 46 H 7.292866 6.555307 2.672250 8.557482 7.925303 47 H 11.250945 11.156324 4.655166 12.616709 12.534248 48 H 9.713976 8.762363 4.630497 10.948721 10.096821 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793992 8.842633 0.000000 24 C 7.836976 2.538235 9.782033 0.000000 25 C 2.090758 7.714248 5.337642 8.011858 0.000000 26 C 8.962242 3.032468 11.089396 1.400410 9.214478 27 C 7.904901 3.763396 9.719294 1.400180 7.717859 28 C 9.991639 4.412565 12.187482 2.421603 10.032201 29 C 9.051714 4.946522 10.949381 2.421763 8.671835 30 C 10.032998 5.208666 12.125549 2.794253 9.787173 31 C 11.264440 6.620029 13.397132 4.229573 10.866983 32 H 4.832395 4.221650 4.844493 5.693783 5.970312 33 H 3.239833 3.839523 6.111255 4.610162 3.884121 34 H 2.644986 4.512842 5.148843 5.949128 4.135965 35 H 6.342225 4.879199 5.738590 4.915886 6.512684 36 H 6.020573 5.792048 4.340011 6.411928 6.495221 37 H 6.910544 4.657976 5.956818 5.393522 7.551828 38 H 3.706195 5.655062 5.089516 5.584835 3.186869 39 H 4.601328 7.259730 3.369525 7.387665 4.190723 40 H 4.716434 8.514387 2.161245 9.971989 6.020272 41 H 5.589497 9.419019 2.144021 9.810785 5.315643 42 H 1.080335 6.930135 4.875679 8.206741 3.150129 43 H 7.622425 1.079864 9.812705 2.942944 8.518555 44 H 3.134926 8.552259 5.900712 8.603013 1.080376 45 H 9.178664 2.745574 11.343461 2.162023 9.655678 46 H 7.215395 4.024589 8.804402 2.146265 6.909482 47 H 10.891912 5.076194 13.183347 3.404404 10.994713 48 H 9.318951 5.884798 11.090380 3.404817 8.700940 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526060 8.390384 33 H 5.750915 4.818835 6.824288 6.056757 6.956218 34 H 7.015425 6.353458 8.221984 7.663076 8.508085 35 H 6.210141 4.757910 7.160883 5.938345 7.045181 36 H 7.669186 6.419472 8.737460 7.657835 8.733863 37 H 6.493485 5.652894 7.607464 6.899536 7.785937 38 H 6.944190 5.172139 7.784665 6.247552 7.483264 39 H 8.780663 6.968235 9.661195 8.040848 9.333643 40 H 11.149562 10.204554 12.379722 11.532027 12.556126 41 H 11.192502 9.447389 12.121006 10.522481 11.817612 42 H 9.263725 8.440870 10.375477 9.645454 10.549672 43 H 2.930441 4.299417 4.259047 5.300301 5.283872 44 H 9.809251 8.158571 10.519634 8.993326 10.147753 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270254 3.313880 0.000000 34 H 9.872193 2.594747 1.778499 0.000000 35 H 8.294513 3.058488 4.278978 4.728826 0.000000 36 H 10.021368 2.493457 4.742653 4.532189 1.775994 37 H 9.104860 2.475120 4.897101 4.856678 1.774472 38 H 8.649808 4.034889 2.569636 3.478565 3.478438 39 H 10.483980 4.302108 4.508536 4.618768 3.515528 40 H 13.915366 4.512831 6.141364 4.679016 6.467913 41 H 12.962935 5.792893 6.572436 6.160340 5.545474 42 H 11.829454 4.755462 3.633467 2.541231 6.740815 43 H 6.623979 5.157244 4.670322 5.287188 5.937308 44 H 11.132272 6.907457 4.774197 5.187606 7.119972 45 H 4.583851 6.829563 6.007280 7.069179 6.643115 46 H 4.598123 5.586618 4.273218 5.818321 3.954950 47 H 2.675286 8.948472 7.739563 9.080456 8.161410 48 H 2.675750 8.057727 6.507043 8.166153 6.183164 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143463 4.684459 2.397741 0.000000 40 H 4.979139 6.186079 6.023266 4.948233 0.000000 41 H 4.515224 6.282290 4.737419 2.494678 4.297680 42 H 6.246841 7.042600 4.523125 5.258033 4.312495 43 H 6.830869 5.624814 6.643507 8.317697 9.353749 44 H 7.182724 8.308132 3.710951 4.566074 6.818809 45 H 7.950130 6.656926 7.497091 9.292702 11.200918 46 H 5.626302 5.096645 4.213196 5.940964 9.436982 47 H 9.706070 8.494128 8.831172 10.722217 13.289959 48 H 7.927331 7.346533 6.302355 8.005934 11.860444 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462230 7.600864 0.000000 44 H 5.546818 4.165933 9.359536 0.000000 45 H 11.636230 9.358139 2.296357 10.332114 0.000000 46 H 8.423877 7.820551 4.765320 7.320318 4.294493 47 H 13.174216 11.229189 4.716384 11.492284 2.455402 48 H 10.457928 10.006383 6.316240 8.899184 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833542 0.0627584 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685449670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264169002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3393 3193. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2404 918. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000473 -0.000003194 -0.000002095 2 9 0.000000318 -0.000002091 -0.000000339 3 9 -0.000000280 0.000001775 0.000000304 4 8 -0.000000193 0.000001562 0.000000566 5 7 0.000000266 -0.000000975 0.000002722 6 7 0.000000052 -0.000000201 -0.000001426 7 7 -0.000000095 0.000000405 0.000003793 8 7 0.000000215 -0.000000587 0.000004983 9 7 -0.000000184 0.000001926 -0.000000438 10 6 -0.000000113 0.000000166 0.000000116 11 6 -0.000000002 -0.000000301 -0.000001507 12 6 0.000000183 -0.000001182 0.000001297 13 6 -0.000000170 0.000000623 0.000000104 14 6 -0.000000219 0.000001022 -0.000002839 15 6 0.000000098 -0.000001231 -0.000001690 16 6 0.000000168 -0.000000408 -0.000000190 17 6 -0.000000278 0.000002091 0.000000567 18 6 0.000000234 -0.000001460 -0.000001528 19 6 0.000000024 -0.000000172 0.000000017 20 6 -0.000000330 0.000002576 0.000000510 21 6 0.000000373 -0.000001471 0.000003755 22 6 0.000000442 -0.000002905 -0.000001963 23 6 -0.000000282 0.000001398 0.000000237 24 6 -0.000000029 -0.000000680 -0.000001384 25 6 -0.000000037 0.000000525 0.000005125 26 6 0.000000356 -0.000001607 -0.000001739 27 6 -0.000000132 0.000000892 -0.000000753 28 6 0.000000195 -0.000000818 -0.000001702 29 6 -0.000000136 0.000001470 -0.000000301 30 6 0.000000103 0.000000667 -0.000000859 31 6 -0.000000679 0.000001033 -0.000000315 32 1 0.000000234 -0.000001272 -0.000002011 33 1 0.000000246 -0.000001353 0.000001483 34 1 0.000000371 -0.000002339 0.000000950 35 1 -0.000000349 0.000001958 -0.000002475 36 1 -0.000000273 0.000001579 -0.000002778 37 1 -0.000000166 0.000000627 -0.000004033 38 1 -0.000000229 0.000001613 0.000001697 39 1 -0.000000497 0.000002991 0.000000675 40 1 0.000000146 -0.000001074 -0.000000236 41 1 -0.000000609 0.000003765 0.000000746 42 1 0.000000438 -0.000002614 0.000003417 43 1 0.000000609 -0.000003930 -0.000002054 44 1 -0.000000135 0.000001439 0.000005938 45 1 0.000000406 -0.000002831 -0.000002277 46 1 -0.000000237 0.000001527 -0.000000347 47 1 0.000000169 -0.000001661 -0.000001840 48 1 -0.000000465 0.000002725 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000001629 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 0.000000085 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.73D-12 DEPred=-6.57D-12 R=-4.15D-01 Trust test=-4.15D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00304 0.00371 0.00375 0.00457 0.00508 Eigenvalues --- 0.00708 0.01105 0.01279 0.01505 0.01632 Eigenvalues --- 0.01859 0.01960 0.02023 0.02101 0.02132 Eigenvalues --- 0.02151 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02220 0.02229 0.02252 0.02257 0.02280 Eigenvalues --- 0.02283 0.02287 0.02321 0.02435 0.02508 Eigenvalues --- 0.02556 0.02778 0.03734 0.04163 0.04574 Eigenvalues --- 0.05004 0.05289 0.05502 0.05620 0.05653 Eigenvalues --- 0.05728 0.05999 0.06613 0.07025 0.07168 Eigenvalues --- 0.07918 0.08659 0.09075 0.09352 0.12675 Eigenvalues --- 0.14622 0.15365 0.15385 0.15905 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16041 0.16161 0.16179 0.16460 0.17236 Eigenvalues --- 0.18215 0.19850 0.22022 0.22130 0.22585 Eigenvalues --- 0.23020 0.23109 0.23287 0.24096 0.24274 Eigenvalues --- 0.24607 0.24898 0.24968 0.25219 0.25349 Eigenvalues --- 0.25950 0.25969 0.26783 0.27600 0.28445 Eigenvalues --- 0.29253 0.29730 0.31018 0.31414 0.32312 Eigenvalues --- 0.33078 0.33805 0.34350 0.34526 0.34541 Eigenvalues --- 0.34661 0.34762 0.34842 0.35331 0.35479 Eigenvalues --- 0.35501 0.35534 0.35608 0.35682 0.35734 Eigenvalues --- 0.35793 0.36072 0.36348 0.36384 0.36537 Eigenvalues --- 0.37042 0.40959 0.42144 0.42750 0.43190 Eigenvalues --- 0.43662 0.44393 0.45402 0.46102 0.46797 Eigenvalues --- 0.46940 0.47674 0.47686 0.47907 0.48557 Eigenvalues --- 0.48870 0.49459 0.49841 0.51084 0.52415 Eigenvalues --- 0.52686 0.53727 0.55394 0.56586 0.61526 Eigenvalues --- 0.65666 0.66018 1.29236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.19176187D-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= 3.04486087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00949 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D106 -0.00671 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00001 -0.00001 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.011698D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705631 2.595683 2 9 0 -3.549869 -0.990063 1.769190 3 9 0 -6.992519 -0.954724 -1.395864 4 8 0 -0.814886 0.233531 -1.268230 5 7 0 -2.115151 2.018398 0.699856 6 7 0 1.554660 -1.054395 0.250370 7 7 0 -1.846290 2.725086 -0.422603 8 7 0 -3.654691 3.571737 0.625204 9 7 0 8.629402 0.996799 -1.668643 10 6 0 -1.513357 -0.223615 -0.136431 11 6 0 -0.879298 -1.582919 0.286757 12 6 0 -1.363313 0.816502 1.001526 13 6 0 -2.998599 -0.432843 -0.467600 14 6 0 -0.818288 -2.562473 -0.889751 15 6 0 0.488365 -1.411294 0.896983 16 6 0 -3.943187 -0.800792 0.488963 17 6 0 -3.470800 -0.251763 -1.767523 18 6 0 2.657436 -0.986014 1.075780 19 6 0 -5.286580 -0.982257 0.210867 20 6 0 -4.810222 -0.423517 -2.099735 21 6 0 -3.199187 2.529265 1.301041 22 6 0 2.415490 -1.303271 2.383774 23 6 0 -5.696066 -0.785828 -1.098620 24 6 0 3.952166 -0.574310 0.499660 25 6 0 -2.796492 3.644124 -0.421223 26 6 0 5.150531 -0.725557 1.208315 27 6 0 3.987637 -0.017174 -0.784413 28 6 0 6.355387 -0.321156 0.656513 29 6 0 5.187227 0.388718 -1.347536 30 6 0 6.376776 0.239267 -0.626038 31 6 0 7.622569 0.657976 -1.202949 32 1 0 -1.531836 -1.999905 1.058759 33 1 0 -0.308603 1.079644 1.102001 34 1 0 -1.729282 0.428589 1.951035 35 1 0 -0.158147 -2.178220 -1.668058 36 1 0 -1.813852 -2.714049 -1.313539 37 1 0 -0.436578 -3.528345 -0.550745 38 1 0 -1.009689 1.181005 -1.368072 39 1 0 -2.757244 0.024955 -2.533769 40 1 0 -5.983828 -1.264573 0.989196 41 1 0 -5.164375 -0.280534 -3.113269 42 1 0 -3.607855 2.119739 2.213402 43 1 0 3.100207 -1.310179 3.218772 44 1 0 -2.864996 4.390452 -1.199371 45 1 0 5.151564 -1.173729 2.195680 46 1 0 3.060894 0.095331 -1.334370 47 1 0 7.278843 -0.442977 1.210950 48 1 0 5.206522 0.821807 -2.341152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447332 0.000000 3 F 8.752911 4.676607 0.000000 4 O 4.601478 4.266525 6.292169 0.000000 5 N 5.072950 3.500390 6.084424 2.958006 0.000000 6 N 2.560173 5.326084 8.704843 3.095101 4.807453 7 N 5.961484 4.637723 6.400931 2.826080 1.353369 8 N 7.157637 4.704222 5.976174 4.774223 2.188291 9 N 9.348757 12.810190 15.745706 9.483537 11.049836 10 C 3.851434 2.892442 5.669383 1.406347 2.467419 11 C 2.834924 3.111436 6.371602 2.391992 3.829813 12 C 3.662679 2.938369 6.369669 2.406745 1.449420 13 C 5.013812 2.370152 4.133453 2.419435 2.855173 14 C 3.921300 4.123588 6.400166 2.821506 5.019271 15 C 1.745436 4.152772 7.837680 3.015304 4.310446 16 C 5.233204 1.352592 3.588132 3.734142 3.366604 17 C 6.249758 3.613817 3.610372 2.745667 3.616542 18 C 2.534640 6.245916 9.961507 4.363335 5.652026 19 C 6.540940 2.333366 2.343624 4.864351 4.393290 20 C 7.397927 4.108290 2.353728 4.133500 4.589560 21 C 5.940839 3.567606 5.813849 4.190041 1.340725 22 C 1.715844 6.005108 10.144840 5.112164 5.864791 23 C 7.495845 3.587786 1.340772 4.989367 4.890925 24 C 3.982047 7.620045 11.114128 5.148089 6.601102 25 C 7.097702 5.180847 6.301267 4.034393 2.089026 26 C 4.706726 8.722472 12.421269 6.529880 7.783184 27 C 4.968610 8.017569 11.037060 4.833338 6.602320 28 C 6.080646 9.989974 13.519624 7.444805 8.787799 29 C 6.287027 9.378266 12.253709 6.004643 7.757087 30 C 6.760103 10.285264 13.444564 7.220281 8.777023 31 C 8.191294 11.677886 14.705061 8.448377 10.014720 32 H 2.775942 2.365788 6.077552 3.304109 4.076252 33 H 3.336600 3.903157 7.419752 2.567143 2.075234 34 H 3.342454 2.315206 6.388815 3.352288 2.059571 35 H 4.387216 4.972944 6.948357 2.531346 5.200816 36 H 4.788404 3.935620 5.469972 3.112590 5.151757 37 H 3.828380 4.638702 7.093526 3.848326 5.928572 38 H 5.213385 4.583499 6.352666 0.972432 2.489900 39 H 6.456336 4.491545 4.493568 2.327627 3.852587 40 H 6.947525 2.570584 2.608060 5.835945 5.082153 41 H 8.350638 5.191191 2.597329 4.752524 5.396552 42 H 5.819496 3.141903 5.825382 4.845639 2.128205 43 H 2.452853 6.813756 11.103348 6.151762 6.680144 44 H 8.044411 6.183150 6.756179 4.635481 3.129852 45 H 4.440712 8.713814 12.665934 7.041134 8.076652 46 H 4.896761 7.383249 10.108289 3.878807 5.884531 47 H 6.781887 10.856885 14.516513 8.491905 9.724542 48 H 7.107947 9.841351 12.363909 6.144476 8.017884 6 7 8 9 10 6 N 0.000000 7 N 5.128726 0.000000 8 N 6.977029 2.255001 0.000000 9 N 7.611963 10.690169 12.758957 0.000000 10 C 3.201958 2.981204 4.423810 10.330181 0.000000 11 C 2.490947 4.471820 5.864113 10.044596 1.558469 12 C 3.546697 2.429837 3.603242 10.344886 1.548969 13 C 4.651233 3.361897 4.202539 11.776959 1.536031 14 C 3.033984 5.406783 6.925951 10.125904 2.553599 15 C 1.297101 4.929662 6.486091 8.868925 2.546648 16 C 5.508862 4.202350 4.384153 12.882414 2.574553 17 C 5.474611 3.648216 4.514212 12.164850 2.548104 18 C 1.379163 6.025028 7.798657 6.864968 4.409787 19 C 6.841734 5.097182 4.855264 14.181106 3.864371 20 C 6.814156 4.638035 4.972182 13.521339 3.842374 21 C 6.045295 2.199914 1.323249 12.291582 3.533653 22 C 2.313953 6.501245 7.981564 7.766923 4.790922 23 C 7.380036 5.253979 5.111473 14.447205 4.328620 24 C 2.457776 6.734885 8.664279 5.389477 5.513577 25 C 6.438916 1.321936 1.355270 11.794721 4.084966 26 C 3.735784 7.970091 9.815228 4.831764 6.816721 27 C 2.840067 6.456439 8.559935 4.832803 5.542872 28 C 4.873353 8.815418 10.740449 3.509202 7.909197 29 C 4.222727 7.468901 9.602231 3.510191 6.836633 30 C 5.068970 8.592992 10.644309 2.595227 7.918849 31 C 6.470230 9.723229 11.790197 1.159907 9.240120 32 H 3.327753 4.961740 5.978100 10.939366 2.141035 33 H 2.958234 2.719629 4.199306 9.357952 2.164170 34 H 3.984442 3.304806 3.917193 10.987596 2.197615 35 H 2.806610 5.333235 7.109632 9.343541 2.828949 36 H 4.067817 5.511717 6.830705 11.088645 2.770946 37 H 3.275247 6.411639 7.883544 10.194048 3.500335 38 H 3.767261 1.994493 4.084702 9.645535 1.934833 39 H 5.244897 3.546487 4.833651 11.460743 2.712244 40 H 7.577522 5.918596 5.380266 15.024127 4.726071 41 H 7.553698 5.223325 5.576318 13.927915 4.711129 42 H 6.370258 3.227705 2.152409 12.887270 3.924277 43 H 3.356420 7.349205 8.728593 7.731816 5.807149 44 H 7.161108 2.101089 2.150113 11.994094 4.924062 45 H 4.090989 8.427700 10.126004 5.633786 7.124789 46 H 2.470225 5.641577 7.811812 5.650899 4.739257 47 H 5.836336 9.796590 11.662041 3.491278 8.897547 48 H 4.855123 7.552845 9.740764 3.492706 7.149159 11 12 13 14 15 11 C 0.000000 12 C 2.549977 0.000000 13 C 2.526492 2.528508 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507426 2.898744 3.870190 2.494990 0.000000 16 C 3.168599 3.087735 1.393788 3.843093 4.491976 17 C 3.564817 3.640100 1.394835 3.625697 4.911119 18 C 3.672512 4.406926 5.888866 4.292924 2.217589 19 C 4.448672 4.387789 2.448884 4.865601 5.831365 20 C 4.742543 4.799651 2.438428 4.687720 6.166931 21 C 4.829152 2.528577 3.455779 6.032748 5.411960 22 C 3.915522 4.547900 6.180642 4.770627 2.436396 23 C 5.075025 5.074527 2.792690 5.195461 6.528463 24 C 4.940209 5.517295 7.019169 5.351681 3.585571 25 C 5.612383 3.474718 4.082236 6.531053 6.171321 26 C 6.159804 6.697080 8.324824 6.588091 4.722601 27 C 5.223602 5.702391 7.005758 5.439353 4.124993 28 C 7.353192 7.809714 9.421950 7.673073 5.972284 29 C 6.584907 6.972135 8.273874 6.707109 5.509738 30 C 7.536855 7.930394 9.400771 7.725817 6.302169 31 C 8.917544 9.253698 10.702328 9.039771 7.719357 32 H 1.093468 2.822025 2.633790 2.149960 2.110414 33 H 2.842456 1.091674 3.462274 4.182328 2.623349 34 H 2.745626 1.089025 2.864092 4.224504 3.068249 35 H 2.166967 4.188969 3.543389 1.090504 2.754195 36 H 2.171128 4.245858 2.706131 1.092574 3.447287 37 H 2.163814 4.705962 4.019079 1.092491 2.726415 38 H 3.224087 2.423409 2.714980 3.778763 3.754285 39 H 3.750640 3.881740 2.129997 3.627275 4.936279 40 H 5.162459 5.067562 3.424270 5.647813 6.474512 41 H 5.623012 5.708161 3.422477 5.388854 7.022408 42 H 4.986648 2.864444 3.751618 6.271710 5.565983 43 H 4.950512 5.418668 7.180145 5.814019 3.496090 44 H 6.467823 4.457816 4.880318 7.254519 7.021395 45 H 6.338984 6.915970 8.606225 6.862043 4.846491 46 H 4.579268 5.054712 6.143917 4.723311 3.723811 47 H 8.289082 8.735961 10.413618 8.629528 6.866353 48 H 7.051654 7.371314 8.509310 7.061038 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629244 6.795496 0.000000 19 C 1.383825 2.782930 7.990962 0.000000 20 C 2.755983 1.390652 8.134261 2.424456 0.000000 21 C 3.507462 4.150178 6.834322 4.228058 4.783266 22 C 6.653989 7.279241 1.367493 8.009148 8.549078 23 C 2.365001 2.384211 8.634181 1.386009 1.384998 24 C 7.898607 7.768177 1.475716 9.252256 9.141062 25 C 4.679810 4.176739 7.309208 5.291831 4.839237 26 C 9.122436 9.132768 2.510165 10.487806 10.500048 27 C 8.070533 7.526608 2.483627 9.377263 8.904914 28 C 10.311098 10.121004 3.780564 11.669235 11.501225 29 C 9.388936 8.691838 3.763268 10.677491 10.058554 30 C 10.431998 9.925667 4.269776 11.756973 11.303096 31 C 11.779528 11.144919 5.705073 13.089514 12.511920 32 H 2.752663 3.847526 4.310251 3.981536 4.817561 33 H 4.137881 4.472841 3.614556 5.461301 5.724961 34 H 2.924108 4.162143 4.691532 4.203931 5.160137 35 H 4.569089 3.833380 4.108225 5.591199 4.990704 36 H 3.382844 3.002404 5.356059 4.169263 3.852645 37 H 4.562548 4.628503 4.322262 5.530383 5.582838 38 H 3.997688 2.875666 4.910824 5.046240 4.189733 39 H 3.350407 1.082991 6.585564 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163344 8.900930 3.399592 1.083107 42 H 3.408172 4.635792 7.084755 4.055939 5.149465 43 H 7.571046 8.316340 2.212136 8.915897 9.573274 44 H 5.564349 4.715926 8.036165 6.059606 5.269616 45 H 9.261018 9.534262 2.740454 10.626899 10.874308 46 H 7.292786 6.555237 2.672248 8.557410 7.925241 47 H 11.250922 11.156285 4.655166 12.616689 12.534213 48 H 9.713885 8.762279 4.630495 10.948637 10.096746 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.794019 8.842634 0.000000 24 C 7.836851 2.538235 9.782005 0.000000 25 C 2.090758 7.714239 5.337684 8.011716 0.000000 26 C 8.962157 3.032475 11.089376 1.400410 9.214374 27 C 7.904677 3.763389 9.719242 1.400180 7.717604 28 C 9.991506 4.412569 12.187450 2.421603 10.032041 29 C 9.051456 4.946516 10.949320 2.421762 8.671534 30 C 10.032786 5.208663 12.125497 2.794251 9.786923 31 C 11.264196 6.620026 13.397071 4.229571 10.866693 32 H 4.832406 4.221652 4.844490 5.693785 5.970324 33 H 3.239830 3.839519 6.111259 4.610046 3.884117 34 H 2.644986 4.512842 5.148843 5.949046 4.135965 35 H 6.342231 4.879189 5.738603 4.915913 6.512691 36 H 6.020592 5.792043 4.340025 6.411953 6.495243 37 H 6.910554 4.657966 5.956827 5.393584 7.551839 38 H 3.706194 5.655071 5.089515 5.584761 3.186870 39 H 4.601375 7.259724 3.369525 7.387624 4.190796 40 H 4.716427 8.514393 2.161246 9.971965 6.020274 41 H 5.589550 9.419014 2.144021 9.810753 5.315724 42 H 1.080335 6.930130 4.875699 8.206627 3.150129 43 H 7.622427 1.079864 9.812709 2.942942 8.518553 44 H 3.134926 8.552248 5.900761 8.602864 1.080376 45 H 9.178648 2.745589 11.343454 2.162023 9.655645 46 H 7.215126 4.024578 8.804339 2.146265 6.909178 47 H 10.891807 5.076202 13.183321 3.404404 10.994579 48 H 9.318634 5.884789 11.090303 3.404816 8.700565 26 27 28 29 30 26 C 0.000000 27 C 2.413524 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453986 2.454444 1.435320 32 H 6.804437 6.147609 8.073926 7.526061 8.390386 33 H 5.750843 4.818635 6.824182 6.056547 6.956051 34 H 7.015377 6.353310 8.221908 7.662915 8.507957 35 H 6.210138 4.757990 7.160897 5.938428 7.045231 36 H 7.669191 6.419532 8.737477 7.657900 8.733907 37 H 6.493512 5.653017 7.607517 6.899670 7.786036 38 H 6.944139 5.171998 7.784586 6.247393 7.483139 39 H 8.780625 6.968173 9.661145 8.040777 9.333579 40 H 11.149552 10.204499 12.379698 11.531963 12.556076 41 H 11.192472 9.447341 12.120966 10.522423 11.817558 42 H 9.263651 8.440663 10.375358 9.645216 10.549477 43 H 2.930452 4.299405 4.259053 5.300290 5.283867 44 H 9.809138 8.158305 10.519459 8.993005 10.147483 45 H 1.084320 3.401955 2.131925 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147791 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270072 3.313879 0.000000 34 H 9.872049 2.594750 1.778499 0.000000 35 H 8.294570 3.058488 4.278965 4.728822 0.000000 36 H 10.021419 2.493459 4.742649 4.532193 1.775994 37 H 9.104972 2.475121 4.897092 4.856677 1.774472 38 H 8.649666 4.034890 2.569642 3.478565 3.478434 39 H 10.483908 4.302086 4.508552 4.618776 3.515500 40 H 13.915306 4.512847 6.141356 4.679006 6.467945 41 H 12.962873 5.792875 6.572451 6.160349 5.545463 42 H 11.829228 4.755473 3.633466 2.541232 6.740821 43 H 6.623972 5.157247 4.670327 5.287196 5.937296 44 H 11.131955 6.907469 4.774192 5.187606 7.119982 45 H 4.583851 6.829567 6.007266 7.069181 6.643079 46 H 4.598122 5.586614 4.272972 5.818139 3.955074 47 H 2.675285 8.948478 7.739482 9.080401 8.161408 48 H 2.675749 8.057725 6.506796 8.165959 6.183276 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143421 4.684423 2.397759 0.000000 40 H 4.979184 6.186119 6.023257 4.948233 0.000000 41 H 4.515199 6.282266 4.737428 2.494679 4.297680 42 H 6.246861 7.042610 4.523124 5.258069 4.312481 43 H 6.830862 5.624799 6.643522 8.317695 9.353758 44 H 7.182748 8.308145 3.710953 4.566157 6.818815 45 H 7.950108 6.656906 7.497076 9.292673 11.200929 46 H 5.626385 5.096804 4.213012 5.940896 9.436912 47 H 9.706077 8.494162 8.831107 10.722170 13.289945 48 H 7.927416 7.346698 6.302158 8.005851 11.860360 41 42 43 44 45 41 H 0.000000 42 H 6.046279 0.000000 43 H 10.462229 7.600868 0.000000 44 H 5.546914 4.165933 9.359531 0.000000 45 H 11.636207 9.358133 2.296388 10.332072 0.000000 46 H 8.423824 7.820302 4.765303 7.320004 4.294493 47 H 13.174177 11.229097 4.716396 11.492135 2.455404 48 H 10.457860 10.006090 6.316224 8.898781 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833497 0.0627596 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2717757069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2296476327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000009 0.000002 Rot= 1.000000 -0.000002 0.000000 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1648 1489. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000505 -0.000003141 -0.000002132 2 9 0.000000392 -0.000002092 -0.000000465 3 9 -0.000000324 0.000001773 0.000000323 4 8 -0.000000378 0.000001598 0.000000461 5 7 0.000000247 -0.000000511 0.000003162 6 7 -0.000000041 -0.000000446 -0.000001402 7 7 -0.000000005 0.000000581 0.000003564 8 7 0.000000290 -0.000000709 0.000005094 9 7 -0.000000455 0.000001631 -0.000000200 10 6 0.000000019 0.000000129 0.000000227 11 6 0.000000121 -0.000000354 -0.000001729 12 6 0.000000142 -0.000001229 0.000001311 13 6 0.000000079 0.000000569 0.000000218 14 6 -0.000000205 0.000001104 -0.000002737 15 6 0.000000202 -0.000001084 -0.000001615 16 6 0.000000023 -0.000000697 0.000000026 17 6 -0.000000381 0.000002189 0.000000361 18 6 0.000000226 -0.000001253 -0.000001623 19 6 -0.000000075 -0.000000197 -0.000000188 20 6 -0.000000532 0.000002574 0.000000550 21 6 0.000000092 -0.000001705 0.000003825 22 6 0.000000471 -0.000002914 -0.000001920 23 6 -0.000000055 0.000001385 0.000000281 24 6 0.000000197 -0.000000776 -0.000001302 25 6 -0.000000005 0.000000422 0.000004898 26 6 0.000000043 -0.000001531 -0.000001810 27 6 -0.000000223 0.000000736 -0.000000469 28 6 0.000000021 -0.000001130 -0.000001244 29 6 -0.000000414 0.000001574 -0.000000602 30 6 -0.000000335 0.000000467 -0.000000671 31 6 0.000000510 0.000001645 -0.000001014 32 1 0.000000086 -0.000001323 -0.000001967 33 1 0.000000215 -0.000001318 0.000001375 34 1 0.000000443 -0.000002287 0.000000987 35 1 -0.000000379 0.000001970 -0.000002435 36 1 -0.000000366 0.000001566 -0.000002826 37 1 -0.000000165 0.000000639 -0.000004021 38 1 -0.000000173 0.000001597 0.000001739 39 1 -0.000000467 0.000003132 0.000000661 40 1 0.000000211 -0.000001115 -0.000000280 41 1 -0.000000566 0.000003816 0.000000803 42 1 0.000000507 -0.000002635 0.000003363 43 1 0.000000575 -0.000003990 -0.000002042 44 1 -0.000000142 0.000001461 0.000005869 45 1 0.000000398 -0.000002679 -0.000002281 46 1 -0.000000247 0.000001506 -0.000000380 47 1 0.000000289 -0.000001583 -0.000001802 48 1 -0.000000371 0.000002636 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000109 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 180 217 DE= 4.55D-13 DEPred=-1.01D-10 R=-4.49D-03 Trust test=-4.49D-03 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00305 0.00367 0.00408 0.00467 0.00527 Eigenvalues --- 0.00710 0.01103 0.01279 0.01506 0.01633 Eigenvalues --- 0.01859 0.01960 0.02021 0.02101 0.02131 Eigenvalues --- 0.02151 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02220 0.02230 0.02252 0.02257 0.02280 Eigenvalues --- 0.02285 0.02288 0.02321 0.02435 0.02508 Eigenvalues --- 0.02556 0.02778 0.03728 0.04170 0.04547 Eigenvalues --- 0.05004 0.05289 0.05496 0.05620 0.05654 Eigenvalues --- 0.05729 0.05999 0.06611 0.07020 0.07159 Eigenvalues --- 0.07917 0.08664 0.09074 0.09352 0.12668 Eigenvalues --- 0.14622 0.15365 0.15385 0.15905 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16041 0.16162 0.16179 0.16454 0.17234 Eigenvalues --- 0.18210 0.19846 0.22022 0.22128 0.22578 Eigenvalues --- 0.23011 0.23108 0.23287 0.24096 0.24267 Eigenvalues --- 0.24607 0.24895 0.24968 0.25216 0.25350 Eigenvalues --- 0.25946 0.25952 0.26778 0.27597 0.28424 Eigenvalues --- 0.29243 0.29721 0.30967 0.31403 0.32307 Eigenvalues --- 0.33080 0.33806 0.34303 0.34526 0.34540 Eigenvalues --- 0.34658 0.34761 0.34829 0.35330 0.35472 Eigenvalues --- 0.35500 0.35533 0.35601 0.35681 0.35729 Eigenvalues --- 0.35786 0.36067 0.36316 0.36363 0.36533 Eigenvalues --- 0.36845 0.40959 0.42144 0.42750 0.43186 Eigenvalues --- 0.43654 0.44368 0.45323 0.46100 0.46791 Eigenvalues --- 0.46942 0.47674 0.47686 0.47910 0.48551 Eigenvalues --- 0.48823 0.49463 0.49841 0.50999 0.52401 Eigenvalues --- 0.52686 0.53720 0.55337 0.56555 0.61472 Eigenvalues --- 0.65670 0.65997 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.78922379D-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: 0.56283 0.43717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09110 0.00000 -0.00000 0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 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-3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.005043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705580 2.595682 2 9 0 -3.549862 -0.990106 1.769178 3 9 0 -6.992513 -0.954753 -1.395875 4 8 0 -0.814893 0.233572 -1.268221 5 7 0 -2.115189 2.018404 0.699878 6 7 0 1.554672 -1.054375 0.250365 7 7 0 -1.846341 2.725102 -0.422578 8 7 0 -3.654759 3.571713 0.625231 9 7 0 8.629450 0.996690 -1.668660 10 6 0 -1.513361 -0.223594 -0.136428 11 6 0 -0.879288 -1.582894 0.286748 12 6 0 -1.363334 0.816516 1.001539 13 6 0 -2.998600 -0.432835 -0.467601 14 6 0 -0.818268 -2.562437 -0.889768 15 6 0 0.488373 -1.411262 0.896978 16 6 0 -3.943183 -0.800817 0.488954 17 6 0 -3.470805 -0.251736 -1.767520 18 6 0 2.657445 -0.985989 1.075778 19 6 0 -5.286573 -0.982295 0.210855 20 6 0 -4.810224 -0.423501 -2.099735 21 6 0 -3.199236 2.529246 1.301063 22 6 0 2.415492 -1.303228 2.383775 23 6 0 -5.696063 -0.785845 -1.098628 24 6 0 3.952182 -0.574307 0.499658 25 6 0 -2.796560 3.644121 -0.421195 26 6 0 5.150539 -0.725526 1.208333 27 6 0 3.987669 -0.017224 -0.784438 28 6 0 6.355402 -0.321152 0.656528 29 6 0 5.187267 0.388641 -1.347564 30 6 0 6.376808 0.239216 -0.626047 31 6 0 7.622610 0.657894 -1.202962 32 1 0 -1.531822 -1.999894 1.058747 33 1 0 -0.308627 1.079672 1.102016 34 1 0 -1.729297 0.428591 1.951044 35 1 0 -0.158131 -2.178170 -1.668072 36 1 0 -1.813830 -2.714019 -1.313558 37 1 0 -0.436548 -3.528308 -0.550770 38 1 0 -1.009708 1.181044 -1.368055 39 1 0 -2.757253 0.025009 -2.533762 40 1 0 -5.983817 -1.264637 0.989179 41 1 0 -5.164380 -0.280501 -3.113266 42 1 0 -3.607897 2.119708 2.213422 43 1 0 3.100205 -1.310132 3.218777 44 1 0 -2.865078 4.390451 -1.199340 45 1 0 5.151559 -1.173654 2.195718 46 1 0 3.060933 0.095261 -1.334411 47 1 0 7.278852 -0.442952 1.210981 48 1 0 5.206575 0.821688 -2.341199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601468 4.266524 6.292170 0.000000 5 N 5.072930 3.500403 6.084417 2.958007 0.000000 6 N 2.560173 5.326086 8.704850 3.095117 4.807485 7 N 5.961467 4.637731 6.400917 2.826079 1.353369 8 N 7.157616 4.704233 5.976150 4.774221 2.188291 9 N 9.348759 12.810220 15.745739 9.483582 11.049939 10 C 3.851422 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371601 2.391991 3.829813 12 C 3.662659 2.938377 6.369666 2.406745 1.449421 13 C 5.013802 2.370152 4.133453 2.419435 2.855170 14 C 3.921310 4.123569 6.400164 2.821507 5.019270 15 C 1.745436 4.152764 7.837681 3.015306 4.310451 16 C 5.233190 1.352592 3.588132 3.734142 3.366608 17 C 6.249753 3.613817 3.610372 2.745667 3.616529 18 C 2.534640 6.245917 9.961513 4.363347 5.652054 19 C 6.540928 2.333366 2.343623 4.864352 4.393292 20 C 7.397923 4.108290 2.353728 4.133501 4.589547 21 C 5.940817 3.567620 5.813835 4.190040 1.340725 22 C 1.715843 6.005100 10.144839 5.112164 5.864795 23 C 7.495837 3.587786 1.340772 4.989368 4.890919 24 C 3.982047 7.620054 11.114141 5.148113 6.601153 25 C 7.097684 5.180855 6.301243 4.034390 2.089026 26 C 4.706723 8.722472 12.421278 6.529898 7.783218 27 C 4.968613 8.017595 11.037084 4.833379 6.602413 28 C 6.080644 9.989982 13.519639 7.444831 8.787850 29 C 6.287030 9.378297 12.253738 6.004688 7.757191 30 C 6.760104 10.285286 13.444588 7.220318 8.777107 31 C 8.191296 11.677913 14.705090 8.448418 10.014815 32 H 2.775941 2.365770 6.077552 3.304109 4.076251 33 H 3.336582 3.903164 7.419749 2.567142 2.075234 34 H 3.342431 2.315217 6.388814 3.352288 2.059572 35 H 4.387226 4.972929 6.948354 2.531347 5.200817 36 H 4.788412 3.935599 5.469968 3.112591 5.151753 37 H 3.828399 4.638680 7.093523 3.848327 5.928572 38 H 5.213370 4.583504 6.352666 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327628 3.852570 40 H 6.947511 2.570584 2.608060 5.835945 5.082158 41 H 8.350636 5.191191 2.597330 4.752525 5.396535 42 H 5.819472 3.141920 5.825372 4.845639 2.128205 43 H 2.452852 6.813747 11.103345 6.151761 6.680146 44 H 8.044393 6.183156 6.756150 4.635477 3.129852 45 H 4.440707 8.713802 12.665937 7.041144 8.076658 46 H 4.896767 7.383285 10.108318 3.878859 5.884646 47 H 6.781884 10.856887 14.516525 8.491927 9.724582 48 H 7.107951 9.841392 12.363945 6.144530 8.018012 6 7 8 9 10 6 N 0.000000 7 N 5.128761 0.000000 8 N 6.977061 2.255001 0.000000 9 N 7.611965 10.690291 12.759094 0.000000 10 C 3.201974 2.981202 4.423806 10.330220 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546724 2.429837 3.603241 10.344958 1.548969 13 C 4.651244 3.361889 4.202527 11.776996 1.536031 14 C 3.033974 5.406780 6.925943 10.125880 2.553598 15 C 1.297101 4.929668 6.486095 8.868927 2.546650 16 C 5.508868 4.202350 4.384150 12.882447 2.574553 17 C 5.474624 3.648194 4.514184 12.164889 2.548105 18 C 1.379164 6.025060 7.798690 6.864969 4.409798 19 C 6.841739 5.097179 4.855256 14.181138 3.864371 20 C 6.814167 4.638013 4.972149 13.521376 3.842374 21 C 6.045325 2.199915 1.323249 12.291697 3.533650 22 C 2.313953 6.501252 7.981571 7.766925 4.790921 23 C 7.380044 5.253966 5.111450 14.447239 4.328620 24 C 2.457776 6.734945 8.664340 5.389478 5.513598 25 C 6.438950 1.321936 1.355270 11.794863 4.084961 26 C 3.735786 7.970133 9.815271 4.831764 6.816735 27 C 2.840066 6.456545 8.560044 4.832805 5.542909 28 C 4.873355 8.815482 10.740517 3.509202 7.909218 29 C 4.222727 7.469022 9.602359 3.510192 6.836674 30 C 5.068971 8.593091 10.644415 2.595227 7.918882 31 C 6.470232 9.723342 11.790322 1.159907 9.240156 32 H 3.327752 4.961737 5.978093 10.939366 2.141034 33 H 2.958268 2.719630 4.199308 9.358032 2.164170 34 H 3.984464 3.304806 3.917193 10.987659 2.197616 35 H 2.806601 5.333235 7.109628 9.343518 2.828949 36 H 4.067811 5.511710 6.830691 11.088624 2.770945 37 H 3.275228 6.411637 7.883537 10.193999 3.500335 38 H 3.767283 1.994492 4.084701 9.645606 1.934833 39 H 5.244914 3.546458 4.833618 11.460784 2.712246 40 H 7.577524 5.918597 5.380265 15.024157 4.726070 41 H 7.553711 5.223298 5.576277 13.927953 4.711129 42 H 6.370284 3.227705 2.152409 12.887374 3.924276 43 H 3.356420 7.349211 8.728599 7.731818 5.807148 44 H 7.161143 2.101088 2.150113 11.994252 4.924056 45 H 4.090993 8.427715 10.126015 5.633785 7.124794 46 H 2.470223 5.641706 7.811942 5.650901 4.739304 47 H 5.836339 9.796643 11.662096 3.491277 8.897564 48 H 4.855122 7.552994 9.740924 3.492708 7.149208 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843081 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911124 18 C 3.672512 4.406948 5.888875 4.292918 2.217589 19 C 4.448667 4.387791 2.448884 4.865590 5.831362 20 C 4.742547 4.799645 2.438428 4.687726 6.166936 21 C 4.829150 2.528577 3.455772 6.032743 5.411964 22 C 3.915522 4.547903 6.180641 4.770629 2.436396 23 C 5.075025 5.074525 2.792690 5.195458 6.528464 24 C 4.940210 5.517334 7.019186 5.351669 3.585572 25 C 5.612379 3.474718 4.082223 6.531046 6.171326 26 C 6.159806 6.697103 8.324835 6.588090 4.722601 27 C 5.223604 5.702462 7.005789 5.439323 4.124994 28 C 7.353194 7.809750 9.421968 7.673065 5.972284 29 C 6.584909 6.972212 8.273910 6.707078 5.509739 30 C 7.536857 7.930454 9.400800 7.725796 6.302170 31 C 8.917547 9.253765 10.702362 9.039748 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842459 1.091674 3.462273 4.182332 2.623357 34 H 2.745627 1.089025 2.864093 4.224504 3.068253 35 H 2.166967 4.188971 3.543387 1.090504 2.754196 36 H 2.171127 4.245857 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754287 39 H 3.750650 3.881732 2.129997 3.627292 4.936288 40 H 5.162452 5.067565 3.424270 5.647798 6.474507 41 H 5.623018 5.708154 3.422477 5.388864 7.022414 42 H 4.986646 2.864443 3.751614 6.271706 5.565986 43 H 4.950511 5.418668 7.180143 5.814021 3.496090 44 H 6.467818 4.457815 4.880304 7.254510 7.021400 45 H 6.338987 6.915972 8.606229 6.862054 4.846492 46 H 4.579269 5.054801 6.143955 4.723269 3.723812 47 H 8.289084 8.735988 10.413633 8.629525 6.866354 48 H 7.051656 7.371406 8.509354 7.060998 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795508 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507463 4.150158 6.834351 4.228055 4.783244 22 C 6.653985 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898620 7.768197 1.475717 9.252267 9.141080 25 C 4.679807 4.176709 7.309242 5.291822 4.839203 26 C 9.122442 9.132784 2.510165 10.487812 10.500063 27 C 8.070561 7.526638 2.483628 9.377289 8.904942 28 C 10.311110 10.121026 3.780564 11.669246 11.501246 29 C 9.388968 8.691873 3.763269 10.677522 10.058587 30 C 10.432023 9.925698 4.269777 11.756996 11.303125 31 C 11.779558 11.144954 5.705075 13.089542 12.511954 32 H 2.752655 3.847531 4.310250 3.981530 4.817566 33 H 4.137883 4.472835 3.614585 5.461302 5.724956 34 H 2.924113 4.162141 4.691549 4.203935 5.160134 35 H 4.569079 3.833386 4.108221 5.591190 4.990708 36 H 3.382829 3.002413 5.356055 4.169250 3.852651 37 H 4.562534 4.628512 4.322250 5.530370 5.582845 38 H 3.997691 2.875662 4.910841 5.046243 4.189731 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408177 4.635778 7.084779 4.055940 5.149449 43 H 7.571040 8.316342 2.212137 8.915892 9.573274 44 H 5.564343 4.715891 8.036201 6.059595 5.269577 45 H 9.261014 9.534272 2.740454 10.626895 10.874317 46 H 7.292822 6.555272 2.672249 8.557443 7.925273 47 H 11.250931 11.156305 4.655166 12.616697 12.534232 48 H 9.713926 8.762321 4.630496 10.948676 10.096785 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794006 8.842632 0.000000 24 C 7.836904 2.538235 9.782019 0.000000 25 C 2.090758 7.714248 5.337661 8.011780 0.000000 26 C 8.962192 3.032471 11.089386 1.400410 9.214421 27 C 7.904773 3.763393 9.719268 1.400180 7.717718 28 C 9.991562 4.412566 12.187465 2.421603 10.032113 29 C 9.051567 4.946519 10.949350 2.421763 8.671667 30 C 10.032877 5.208664 12.125523 2.794252 9.787034 31 C 11.264300 6.620027 13.397101 4.229572 10.866822 32 H 4.832401 4.221651 4.844490 5.693784 5.970318 33 H 3.239831 3.839524 6.111256 4.610095 3.884119 34 H 2.644986 4.512841 5.148843 5.949078 4.135965 35 H 6.342228 4.879193 5.738600 4.915903 6.512687 36 H 6.020584 5.792044 4.340021 6.411943 6.495230 37 H 6.910550 4.657969 5.956824 5.393558 7.551833 38 H 3.706195 5.655071 5.089516 5.584796 3.186869 39 H 4.601352 7.259730 3.369525 7.387647 4.190758 40 H 4.716430 8.514387 2.161245 9.971973 6.020272 41 H 5.589524 9.419018 2.144021 9.810771 5.315682 42 H 1.080335 6.930132 4.875690 8.206674 3.150129 43 H 7.622429 1.079864 9.812706 2.942942 8.518560 44 H 3.134926 8.552258 5.900734 8.602932 1.080376 45 H 9.178652 2.745581 11.343457 2.162023 9.655661 46 H 7.215243 4.024584 8.804370 2.146265 6.909313 47 H 10.891850 5.076198 13.183333 3.404404 10.994639 48 H 9.318772 5.884793 11.090341 3.404816 8.700731 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147609 8.073924 7.526061 8.390386 33 H 5.750873 4.818719 6.824225 6.056635 6.956121 34 H 7.015394 6.353371 8.221937 7.662981 8.508009 35 H 6.210141 4.757957 7.160893 5.938394 7.045211 36 H 7.669190 6.419507 8.737471 7.657873 8.733890 37 H 6.493502 5.652965 7.607496 6.899614 7.785995 38 H 6.944164 5.172063 7.784624 6.247465 7.483197 39 H 8.780646 6.968206 9.661172 8.040814 9.333613 40 H 11.149554 10.204523 12.379707 11.531991 12.556097 41 H 11.192489 9.447368 12.120989 10.522455 11.817588 42 H 9.263679 8.440751 10.375406 9.645317 10.549558 43 H 2.930446 4.299411 4.259050 5.300295 5.283869 44 H 9.809191 8.158425 10.519539 8.993149 10.147605 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270148 3.313881 0.000000 34 H 9.872108 2.594750 1.778499 0.000000 35 H 8.294548 3.058488 4.278969 4.728823 0.000000 36 H 10.021399 2.493458 4.742650 4.532193 1.775994 37 H 9.104926 2.475120 4.897096 4.856678 1.774472 38 H 8.649731 4.034890 2.569638 3.478565 3.478436 39 H 10.483946 4.302096 4.508544 4.618772 3.515516 40 H 13.915332 4.512837 6.141360 4.679011 6.467932 41 H 12.962907 5.792882 6.572443 6.160344 5.545472 42 H 11.829323 4.755469 3.633467 2.541231 6.740819 43 H 6.623976 5.157245 4.670330 5.287192 5.937300 44 H 11.132098 6.907463 4.774195 5.187606 7.119976 45 H 4.583851 6.829565 6.007270 7.069175 6.643097 46 H 4.598122 5.586616 4.273076 5.818216 3.955021 47 H 2.675286 8.948475 7.739515 9.080420 8.161411 48 H 2.675750 8.057726 6.506900 8.166040 6.183229 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143440 4.684441 2.397750 0.000000 40 H 4.979166 6.186100 6.023261 4.948233 0.000000 41 H 4.515212 6.282278 4.737423 2.494679 4.297680 42 H 6.246854 7.042606 4.523125 5.258052 4.312489 43 H 6.830864 5.624803 6.643521 8.317699 9.353750 44 H 7.182734 8.308137 3.710951 4.566114 6.818810 45 H 7.950119 6.656916 7.497085 9.292689 11.200920 46 H 5.626350 5.096736 4.213096 5.940932 9.436943 47 H 9.706076 8.494150 8.831138 10.722196 13.289949 48 H 7.927381 7.346628 6.302247 8.005894 11.860398 41 42 43 44 45 41 H 0.000000 42 H 6.046259 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546864 4.165933 9.359541 0.000000 45 H 11.636221 9.358131 2.296373 10.332093 0.000000 46 H 8.423853 7.820410 4.765311 7.320145 4.294493 47 H 13.174199 11.229132 4.716390 11.492204 2.455403 48 H 10.457898 10.006216 6.316232 8.898961 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833519 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703439795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282159073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000004 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003167 -0.000002080 2 9 0.000000350 -0.000002098 -0.000000417 3 9 -0.000000270 0.000001767 0.000000311 4 8 -0.000000257 0.000001556 0.000000521 5 7 0.000000160 -0.000000735 0.000003006 6 7 0.000000007 -0.000000350 -0.000001424 7 7 -0.000000001 0.000000516 0.000003635 8 7 0.000000244 -0.000000729 0.000005137 9 7 -0.000000352 0.000001769 -0.000000313 10 6 -0.000000009 0.000000134 0.000000149 11 6 0.000000032 -0.000000343 -0.000001609 12 6 0.000000196 -0.000001235 0.000001331 13 6 -0.000000040 0.000000591 0.000000208 14 6 -0.000000208 0.000001060 -0.000002783 15 6 0.000000183 -0.000001111 -0.000001691 16 6 0.000000032 -0.000000572 -0.000000062 17 6 -0.000000361 0.000002165 0.000000420 18 6 0.000000183 -0.000001366 -0.000001615 19 6 0.000000020 -0.000000183 -0.000000090 20 6 -0.000000444 0.000002582 0.000000537 21 6 0.000000227 -0.000001587 0.000003790 22 6 0.000000444 -0.000002917 -0.000001907 23 6 -0.000000191 0.000001392 0.000000273 24 6 0.000000140 -0.000000713 -0.000001320 25 6 -0.000000016 0.000000525 0.000004959 26 6 0.000000159 -0.000001561 -0.000001759 27 6 -0.000000144 0.000000810 -0.000000633 28 6 0.000000106 -0.000000992 -0.000001418 29 6 -0.000000319 0.000001515 -0.000000477 30 6 -0.000000204 0.000000553 -0.000000769 31 6 0.000000028 0.000001362 -0.000000699 32 1 0.000000159 -0.000001278 -0.000001996 33 1 0.000000231 -0.000001330 0.000001438 34 1 0.000000402 -0.000002322 0.000000966 35 1 -0.000000356 0.000001973 -0.000002466 36 1 -0.000000311 0.000001574 -0.000002798 37 1 -0.000000166 0.000000643 -0.000004031 38 1 -0.000000219 0.000001618 0.000001714 39 1 -0.000000471 0.000003057 0.000000660 40 1 0.000000181 -0.000001090 -0.000000265 41 1 -0.000000585 0.000003790 0.000000770 42 1 0.000000500 -0.000002606 0.000003324 43 1 0.000000593 -0.000003952 -0.000002046 44 1 -0.000000138 0.000001460 0.000005905 45 1 0.000000409 -0.000002756 -0.000002298 46 1 -0.000000249 0.000001522 -0.000000364 47 1 0.000000254 -0.000001626 -0.000001821 48 1 -0.000000411 0.000002688 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000037 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.18D-11 DEPred=-5.01D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00305 0.00367 0.00408 0.00467 0.00527 Eigenvalues --- 0.00710 0.01103 0.01279 0.01506 0.01633 Eigenvalues --- 0.01859 0.01960 0.02021 0.02101 0.02131 Eigenvalues --- 0.02151 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02220 0.02230 0.02252 0.02257 0.02280 Eigenvalues --- 0.02285 0.02288 0.02321 0.02435 0.02508 Eigenvalues --- 0.02556 0.02778 0.03728 0.04170 0.04547 Eigenvalues --- 0.05004 0.05289 0.05496 0.05620 0.05654 Eigenvalues --- 0.05729 0.05999 0.06611 0.07020 0.07159 Eigenvalues --- 0.07917 0.08664 0.09074 0.09352 0.12668 Eigenvalues --- 0.14622 0.15365 0.15385 0.15905 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16041 0.16162 0.16179 0.16454 0.17234 Eigenvalues --- 0.18210 0.19846 0.22022 0.22128 0.22578 Eigenvalues --- 0.23011 0.23108 0.23287 0.24096 0.24267 Eigenvalues --- 0.24607 0.24895 0.24968 0.25216 0.25350 Eigenvalues --- 0.25946 0.25952 0.26778 0.27597 0.28424 Eigenvalues --- 0.29243 0.29721 0.30967 0.31403 0.32307 Eigenvalues --- 0.33080 0.33806 0.34303 0.34526 0.34540 Eigenvalues --- 0.34658 0.34761 0.34829 0.35330 0.35472 Eigenvalues --- 0.35500 0.35533 0.35601 0.35681 0.35729 Eigenvalues --- 0.35786 0.36067 0.36316 0.36363 0.36533 Eigenvalues --- 0.36845 0.40959 0.42144 0.42750 0.43186 Eigenvalues --- 0.43654 0.44368 0.45323 0.46100 0.46791 Eigenvalues --- 0.46942 0.47674 0.47686 0.47910 0.48551 Eigenvalues --- 0.48823 0.49463 0.49841 0.50999 0.52401 Eigenvalues --- 0.52686 0.53720 0.55337 0.56555 0.61472 Eigenvalues --- 0.65670 0.65997 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.02838859D-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= 3.04859415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 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-0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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=-7.521642D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705575 2.595682 2 9 0 -3.549861 -0.990107 1.769178 3 9 0 -6.992513 -0.954758 -1.395874 4 8 0 -0.814895 0.233575 -1.268222 5 7 0 -2.115193 2.018405 0.699878 6 7 0 1.554673 -1.054372 0.250364 7 7 0 -1.846347 2.725104 -0.422578 8 7 0 -3.654766 3.571711 0.625233 9 7 0 8.629456 0.996680 -1.668659 10 6 0 -1.513362 -0.223591 -0.136429 11 6 0 -0.879287 -1.582891 0.286747 12 6 0 -1.363335 0.816518 1.001538 13 6 0 -2.998600 -0.432835 -0.467602 14 6 0 -0.818266 -2.562433 -0.889770 15 6 0 0.488374 -1.411258 0.896977 16 6 0 -3.943182 -0.800818 0.488954 17 6 0 -3.470806 -0.251735 -1.767520 18 6 0 2.657446 -0.985986 1.075778 19 6 0 -5.286573 -0.982298 0.210855 20 6 0 -4.810225 -0.423502 -2.099735 21 6 0 -3.199241 2.529246 1.301065 22 6 0 2.415493 -1.303224 2.383775 23 6 0 -5.696063 -0.785848 -1.098627 24 6 0 3.952184 -0.574306 0.499658 25 6 0 -2.796568 3.644121 -0.421194 26 6 0 5.150540 -0.725528 1.208333 27 6 0 3.987673 -0.017224 -0.784438 28 6 0 6.355404 -0.321157 0.656528 29 6 0 5.187272 0.388638 -1.347564 30 6 0 6.376812 0.239211 -0.626047 31 6 0 7.622615 0.657887 -1.202962 32 1 0 -1.531820 -1.999892 1.058745 33 1 0 -0.308629 1.079677 1.102015 34 1 0 -1.729298 0.428592 1.951044 35 1 0 -0.158129 -2.178166 -1.668073 36 1 0 -1.813828 -2.714017 -1.313559 37 1 0 -0.436545 -3.528304 -0.550772 38 1 0 -1.009711 1.181047 -1.368055 39 1 0 -2.757255 0.025010 -2.533762 40 1 0 -5.983816 -1.264641 0.989180 41 1 0 -5.164381 -0.280504 -3.113265 42 1 0 -3.607899 2.119707 2.213424 43 1 0 3.100206 -1.310129 3.218777 44 1 0 -2.865089 4.390451 -1.199338 45 1 0 5.151559 -1.173656 2.195718 46 1 0 3.060937 0.095263 -1.334411 47 1 0 7.278854 -0.442959 1.210981 48 1 0 5.206581 0.821686 -2.341199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601468 4.266524 6.292170 0.000000 5 N 5.072929 3.500402 6.084416 2.958007 0.000000 6 N 2.560173 5.326086 8.704851 3.095119 4.807488 7 N 5.961467 4.637730 6.400915 2.826079 1.353370 8 N 7.157615 4.704232 5.976149 4.774221 2.188291 9 N 9.348759 12.810223 15.745744 9.483588 11.049950 10 C 3.851422 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371601 2.391992 3.829813 12 C 3.662659 2.938377 6.369666 2.406744 1.449421 13 C 5.013801 2.370152 4.133453 2.419435 2.855169 14 C 3.921310 4.123569 6.400163 2.821507 5.019270 15 C 1.745436 4.152763 7.837680 3.015306 4.310452 16 C 5.233189 1.352592 3.588132 3.734142 3.366608 17 C 6.249753 3.613817 3.610372 2.745667 3.616528 18 C 2.534640 6.245917 9.961514 4.363349 5.652057 19 C 6.540927 2.333366 2.343623 4.864352 4.393291 20 C 7.397922 4.108290 2.353728 4.133501 4.589547 21 C 5.940815 3.567619 5.813835 4.190041 1.340725 22 C 1.715843 6.005099 10.144839 5.112166 5.864797 23 C 7.495836 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620055 11.114143 5.148117 6.601159 25 C 7.097684 5.180854 6.301241 4.034391 2.089026 26 C 4.706723 8.722472 12.421280 6.529902 7.783224 27 C 4.968614 8.017597 11.037088 4.833384 6.602420 28 C 6.080644 9.989983 13.519642 7.444836 8.787858 29 C 6.287030 9.378299 12.253743 6.004693 7.757200 30 C 6.760104 10.285288 13.444592 7.220323 8.777116 31 C 8.191296 11.677916 14.705095 8.448425 10.014825 32 H 2.775941 2.365770 6.077551 3.304109 4.076251 33 H 3.336583 3.903164 7.419749 2.567141 2.075234 34 H 3.342430 2.315218 6.388815 3.352288 2.059571 35 H 4.387226 4.972929 6.948354 2.531347 5.200817 36 H 4.788412 3.935599 5.469968 3.112591 5.151753 37 H 3.828399 4.638679 7.093522 3.848327 5.928572 38 H 5.213371 4.583503 6.352666 0.972432 2.489901 39 H 6.456335 4.491545 4.493568 2.327628 3.852570 40 H 6.947509 2.570584 2.608060 5.835945 5.082157 41 H 8.350635 5.191191 2.597329 4.752525 5.396535 42 H 5.819470 3.141921 5.825374 4.845640 2.128205 43 H 2.452852 6.813746 11.103345 6.151763 6.680148 44 H 8.044394 6.183155 6.756147 4.635478 3.129852 45 H 4.440706 8.713802 12.665937 7.041147 8.076663 46 H 4.896767 7.383288 10.108323 3.878864 5.884652 47 H 6.781883 10.856888 14.516527 8.491932 9.724590 48 H 7.107951 9.841395 12.363951 6.144536 8.018021 6 7 8 9 10 6 N 0.000000 7 N 5.128765 0.000000 8 N 6.977064 2.255001 0.000000 9 N 7.611966 10.690305 12.759108 0.000000 10 C 3.201975 2.981202 4.423806 10.330225 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546726 2.429837 3.603241 10.344965 1.548969 13 C 4.651245 3.361888 4.202527 11.777001 1.536031 14 C 3.033974 5.406780 6.925944 10.125878 2.553598 15 C 1.297101 4.929669 6.486096 8.868928 2.546650 16 C 5.508868 4.202348 4.384150 12.882451 2.574553 17 C 5.474626 3.648192 4.514184 12.164895 2.548105 18 C 1.379164 6.025066 7.798693 6.864969 4.409799 19 C 6.841740 5.097177 4.855255 14.181142 3.864371 20 C 6.814168 4.638011 4.972149 13.521382 3.842374 21 C 6.045327 2.199915 1.323249 12.291708 3.533651 22 C 2.313953 6.501256 7.981573 7.766925 4.790922 23 C 7.380045 5.253964 5.111449 14.447244 4.328620 24 C 2.457777 6.734953 8.664347 5.389478 5.513601 25 C 6.438954 1.321936 1.355270 11.794878 4.084961 26 C 3.735786 7.970142 9.815278 4.831764 6.816738 27 C 2.840067 6.456554 8.560053 4.832805 5.542913 28 C 4.873355 8.815492 10.740527 3.509203 7.909221 29 C 4.222727 7.469034 9.602370 3.510193 6.836678 30 C 5.068972 8.593103 10.644427 2.595228 7.918886 31 C 6.470232 9.723355 11.790335 1.159907 9.240161 32 H 3.327752 4.961737 5.978093 10.939366 2.141034 33 H 2.958271 2.719631 4.199308 9.358039 2.164170 34 H 3.984465 3.304806 3.917193 10.987664 2.197616 35 H 2.806601 5.333235 7.109628 9.343517 2.828949 36 H 4.067810 5.511709 6.830691 11.088623 2.770945 37 H 3.275227 6.411637 7.883537 10.193995 3.500335 38 H 3.767286 1.994492 4.084702 9.645615 1.934833 39 H 5.244916 3.546457 4.833619 11.460791 2.712246 40 H 7.577525 5.918595 5.380263 15.024161 4.726070 41 H 7.553713 5.223296 5.576278 13.927959 4.711129 42 H 6.370285 3.227705 2.152409 12.887383 3.924276 43 H 3.356420 7.349215 8.728601 7.731818 5.807149 44 H 7.161147 2.101088 2.150113 11.994270 4.924056 45 H 4.090992 8.427722 10.126021 5.633785 7.124795 46 H 2.470223 5.641715 7.811950 5.650901 4.739308 47 H 5.836339 9.796654 11.662106 3.491277 8.897567 48 H 4.855123 7.553006 9.740936 3.492708 7.149213 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843081 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672512 4.406951 5.888876 4.292917 2.217589 19 C 4.448667 4.387791 2.448884 4.865590 5.831362 20 C 4.742547 4.799645 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455772 6.032743 5.411964 22 C 3.915522 4.547904 6.180642 4.770629 2.436396 23 C 5.075025 5.074525 2.792690 5.195458 6.528464 24 C 4.940211 5.517338 7.019188 5.351668 3.585572 25 C 5.612379 3.474718 4.082223 6.531046 6.171327 26 C 6.159806 6.697107 8.324837 6.588088 4.722601 27 C 5.223605 5.702467 7.005793 5.439323 4.124995 28 C 7.353194 7.809755 9.421971 7.673063 5.972284 29 C 6.584910 6.972217 8.273914 6.707077 5.509740 30 C 7.536857 7.930460 9.400804 7.725795 6.302171 31 C 8.917548 9.253772 10.702367 9.039747 7.719359 32 H 1.093468 2.822025 2.633789 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623359 34 H 2.745627 1.089025 2.864094 4.224504 3.068252 35 H 2.166967 4.188971 3.543387 1.090504 2.754197 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754288 39 H 3.750650 3.881732 2.129997 3.627292 4.936288 40 H 5.162452 5.067565 3.424270 5.647798 6.474507 41 H 5.623018 5.708154 3.422477 5.388864 7.022414 42 H 4.986646 2.864443 3.751615 6.271706 5.565986 43 H 4.950511 5.418669 7.180144 5.814021 3.496090 44 H 6.467818 4.457815 4.880303 7.254510 7.021402 45 H 6.338986 6.915975 8.606230 6.862051 4.846491 46 H 4.579271 5.054805 6.143960 4.723269 3.723813 47 H 8.289084 8.735993 10.413635 8.629523 6.866354 48 H 7.051658 7.371412 8.509359 7.060998 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795509 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507463 4.150159 6.834353 4.228055 4.783245 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898622 7.768199 1.475717 9.252269 9.141082 25 C 4.679805 4.176708 7.309247 5.291820 4.839202 26 C 9.122443 9.132787 2.510165 10.487813 10.500065 27 C 8.070564 7.526643 2.483628 9.377292 8.904946 28 C 10.311112 10.121029 3.780564 11.669248 11.501249 29 C 9.388972 8.691878 3.763269 10.677526 10.058592 30 C 10.432026 9.925703 4.269777 11.756999 11.303130 31 C 11.779562 11.144960 5.705075 13.089546 12.511959 32 H 2.752655 3.847531 4.310249 3.981530 4.817566 33 H 4.137883 4.472835 3.614589 5.461302 5.724955 34 H 2.924114 4.162141 4.691550 4.203935 5.160134 35 H 4.569079 3.833386 4.108221 5.591190 4.990708 36 H 3.382829 3.002413 5.356054 4.169250 3.852651 37 H 4.562534 4.628511 4.322248 5.530370 5.582845 38 H 3.997691 2.875661 4.910845 5.046243 4.189731 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408178 4.635780 7.084781 4.055941 5.149451 43 H 7.571040 8.316342 2.212137 8.915891 9.573275 44 H 5.564341 4.715890 8.036207 6.059592 5.269575 45 H 9.261014 9.534274 2.740454 10.626895 10.874318 46 H 7.292826 6.555277 2.672249 8.557447 7.925278 47 H 11.250932 11.156309 4.655165 12.616698 12.534235 48 H 9.713931 8.762327 4.630496 10.948681 10.096791 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794006 8.842632 0.000000 24 C 7.836910 2.538235 9.782021 0.000000 25 C 2.090758 7.714251 5.337660 8.011788 0.000000 26 C 8.962198 3.032471 11.089387 1.400410 9.214430 27 C 7.904780 3.763393 9.719272 1.400180 7.717728 28 C 9.991569 4.412566 12.187468 2.421603 10.032124 29 C 9.051576 4.946519 10.949355 2.421763 8.671680 30 C 10.032886 5.208664 12.125527 2.794252 9.787047 31 C 11.264311 6.620027 13.397106 4.229573 10.866837 32 H 4.832401 4.221650 4.844489 5.693784 5.970318 33 H 3.239831 3.839527 6.111256 4.610100 3.884119 34 H 2.644986 4.512841 5.148843 5.949080 4.135965 35 H 6.342229 4.879194 5.738600 4.915902 6.512687 36 H 6.020584 5.792044 4.340021 6.411943 6.495230 37 H 6.910550 4.657968 5.956823 5.393556 7.551833 38 H 3.706195 5.655074 5.089515 5.584802 3.186870 39 H 4.601353 7.259731 3.369525 7.387650 4.190758 40 H 4.716429 8.514386 2.161245 9.971975 6.020269 41 H 5.589524 9.419018 2.144021 9.810774 5.315681 42 H 1.080335 6.930132 4.875691 8.206677 3.150129 43 H 7.622430 1.079864 9.812706 2.942942 8.518564 44 H 3.134926 8.552262 5.900731 8.602942 1.080376 45 H 9.178657 2.745581 11.343457 2.162023 9.655669 46 H 7.215250 4.024584 8.804374 2.146265 6.909322 47 H 10.891858 5.076197 13.183335 3.404404 10.994651 48 H 9.318781 5.884793 11.090347 3.404816 8.700745 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073924 7.526062 8.390386 33 H 5.750878 4.818725 6.824232 6.056641 6.956127 34 H 7.015396 6.353374 8.221940 7.662985 8.508012 35 H 6.210140 4.757957 7.160892 5.938394 7.045210 36 H 7.669188 6.419507 8.737470 7.657873 8.733889 37 H 6.493498 5.652963 7.607492 6.899611 7.785992 38 H 6.944170 5.172070 7.784631 6.247473 7.483205 39 H 8.780649 6.968211 9.661176 8.040820 9.333618 40 H 11.149554 10.204526 12.379708 11.531995 12.556100 41 H 11.192491 9.447373 12.120992 10.522461 11.817593 42 H 9.263683 8.440756 10.375411 9.645324 10.549565 43 H 2.930446 4.299411 4.259049 5.300295 5.283869 44 H 9.809201 8.158436 10.519552 8.993163 10.147620 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270155 3.313882 0.000000 34 H 9.872112 2.594751 1.778499 0.000000 35 H 8.294547 3.058488 4.278969 4.728823 0.000000 36 H 10.021399 2.493458 4.742650 4.532193 1.775994 37 H 9.104922 2.475120 4.897097 4.856678 1.774472 38 H 8.649740 4.034890 2.569638 3.478565 3.478436 39 H 10.483953 4.302095 4.508543 4.618772 3.515516 40 H 13.915336 4.512837 6.141360 4.679011 6.467932 41 H 12.962913 5.792881 6.572443 6.160345 5.545472 42 H 11.829331 4.755469 3.633466 2.541231 6.740820 43 H 6.623975 5.157245 4.670333 5.287192 5.937301 44 H 11.132115 6.907462 4.774195 5.187606 7.119977 45 H 4.583851 6.829563 6.007275 7.069177 6.643095 46 H 4.598123 5.586618 4.273081 5.818219 3.955022 47 H 2.675286 8.948474 7.739521 9.080423 8.161410 48 H 2.675750 8.057728 6.506906 8.166044 6.183229 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143440 4.684440 2.397750 0.000000 40 H 4.979166 6.186100 6.023261 4.948233 0.000000 41 H 4.515212 6.282278 4.737423 2.494679 4.297680 42 H 6.246854 7.042606 4.523125 5.258054 4.312489 43 H 6.830864 5.624803 6.643523 8.317700 9.353749 44 H 7.182733 8.308137 3.710952 4.566114 6.818807 45 H 7.950117 6.656912 7.497090 9.292692 11.200919 46 H 5.626351 5.096735 4.213103 5.940937 9.436947 47 H 9.706074 8.494145 8.831145 10.722200 13.289950 48 H 7.927382 7.346626 6.302256 8.005901 11.860403 41 42 43 44 45 41 H 0.000000 42 H 6.046261 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546862 4.165933 9.359546 0.000000 45 H 11.636222 9.358134 2.296373 10.332103 0.000000 46 H 8.423858 7.820415 4.765311 7.320155 4.294493 47 H 13.174202 11.229138 4.716389 11.492218 2.455403 48 H 10.457904 10.006224 6.316232 8.898976 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833521 0.0627590 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2700862013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2279581325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1397 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3392 3118. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 1 cycles NFock= 1 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 0.000000521 -0.000003219 -0.000002080 2 9 0.000000314 -0.000002061 -0.000000393 3 9 -0.000000282 0.000001881 0.000000309 4 8 -0.000000216 0.000001427 0.000000557 5 7 0.000000129 -0.000000823 0.000002957 6 7 0.000000014 -0.000000325 -0.000001470 7 7 0.000000035 0.000000427 0.000003797 8 7 0.000000252 -0.000000609 0.000005071 9 7 -0.000000306 0.000002004 -0.000000398 10 6 -0.000000061 0.000000181 0.000000116 11 6 0.000000013 -0.000000318 -0.000001630 12 6 0.000000145 -0.000001243 0.000001386 13 6 -0.000000051 0.000000535 0.000000188 14 6 -0.000000217 0.000001051 -0.000002787 15 6 0.000000137 -0.000001194 -0.000001666 16 6 0.000000071 -0.000000557 -0.000000102 17 6 -0.000000324 0.000002068 0.000000442 18 6 0.000000232 -0.000001349 -0.000001580 19 6 0.000000024 -0.000000124 -0.000000039 20 6 -0.000000400 0.000002584 0.000000522 21 6 0.000000192 -0.000001552 0.000003712 22 6 0.000000432 -0.000002941 -0.000001933 23 6 -0.000000236 0.000001357 0.000000249 24 6 0.000000101 -0.000000743 -0.000001339 25 6 0.000000109 0.000000562 0.000004964 26 6 0.000000224 -0.000001585 -0.000001743 27 6 -0.000000127 0.000000733 -0.000000666 28 6 0.000000143 -0.000000817 -0.000001529 29 6 -0.000000194 0.000001487 -0.000000430 30 6 -0.000000062 0.000000636 -0.000000826 31 6 -0.000000340 0.000001131 -0.000000474 32 1 0.000000144 -0.000001251 -0.000001983 33 1 0.000000249 -0.000001376 0.000001454 34 1 0.000000387 -0.000002306 0.000000951 35 1 -0.000000349 0.000001949 -0.000002467 36 1 -0.000000299 0.000001591 -0.000002795 37 1 -0.000000183 0.000000635 -0.000004018 38 1 -0.000000203 0.000001645 0.000001702 39 1 -0.000000475 0.000003043 0.000000667 40 1 0.000000163 -0.000001072 -0.000000262 41 1 -0.000000588 0.000003803 0.000000764 42 1 0.000000459 -0.000002613 0.000003317 43 1 0.000000589 -0.000003937 -0.000002055 44 1 -0.000000107 0.000001475 0.000005904 45 1 0.000000419 -0.000002729 -0.000002286 46 1 -0.000000260 0.000001456 -0.000000381 47 1 0.000000220 -0.000001560 -0.000001806 48 1 -0.000000438 0.000002644 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001086 RMS 0.000000210 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 167 219 Trust test= 0.00D+00 RLast= 6.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00202 0.00313 0.00453 0.00510 0.00653 Eigenvalues --- 0.00737 0.01098 0.01274 0.01511 0.01650 Eigenvalues --- 0.01859 0.01954 0.02019 0.02101 0.02136 Eigenvalues --- 0.02151 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02219 0.02230 0.02251 0.02257 0.02280 Eigenvalues --- 0.02286 0.02308 0.02324 0.02461 0.02520 Eigenvalues --- 0.02553 0.02763 0.03845 0.04153 0.04774 Eigenvalues --- 0.05002 0.05225 0.05506 0.05620 0.05637 Eigenvalues --- 0.05710 0.06006 0.06613 0.07024 0.07288 Eigenvalues --- 0.07916 0.08670 0.09191 0.09357 0.12670 Eigenvalues --- 0.14622 0.15358 0.15370 0.15889 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16018 Eigenvalues --- 0.16035 0.16156 0.16179 0.16450 0.17315 Eigenvalues --- 0.18384 0.20114 0.22016 0.22135 0.22605 Eigenvalues --- 0.23046 0.23142 0.23279 0.24101 0.24275 Eigenvalues --- 0.24610 0.24912 0.24965 0.25164 0.25356 Eigenvalues --- 0.25946 0.26085 0.26792 0.27596 0.28563 Eigenvalues --- 0.29396 0.29805 0.31397 0.31506 0.32302 Eigenvalues --- 0.33132 0.33799 0.34465 0.34532 0.34541 Eigenvalues --- 0.34671 0.34761 0.34939 0.35382 0.35479 Eigenvalues --- 0.35503 0.35533 0.35609 0.35681 0.35737 Eigenvalues --- 0.35786 0.36075 0.36344 0.36403 0.36522 Eigenvalues --- 0.37881 0.40942 0.42200 0.42708 0.43299 Eigenvalues --- 0.43661 0.44397 0.45304 0.46115 0.46800 Eigenvalues --- 0.46942 0.47681 0.47695 0.47935 0.48564 Eigenvalues --- 0.48783 0.49426 0.49837 0.51112 0.52407 Eigenvalues --- 0.52684 0.53699 0.55374 0.56544 0.61458 Eigenvalues --- 0.65741 0.66093 1.29256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.15453370D-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= 2.02467166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89810 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92105 A58 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A65 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13981 0.00000 0.00000 0.00001 0.00001 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84103 0.00000 0.00000 -0.00000 -0.00000 -2.84103 D6 -0.75541 -0.00000 0.00000 -0.00000 -0.00000 -0.75541 D7 1.35833 -0.00000 0.00000 -0.00000 -0.00000 1.35833 D8 3.03714 0.00000 0.00000 -0.00001 -0.00001 3.03714 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 -0.00000 0.00000 0.00001 0.00001 -1.02875 D11 1.05701 -0.00000 0.00000 0.00000 0.00000 1.05701 D12 3.12070 -0.00000 0.00000 0.00001 0.00001 3.12070 D13 1.97175 0.00000 0.00000 -0.00000 -0.00000 1.97175 D14 -2.22567 -0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01636 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 0.00001 0.00001 -3.02863 D19 0.11914 -0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 -0.00001 -0.00001 -3.13879 D22 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12645 0.00000 0.00000 0.00001 0.00001 -3.12644 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00001 0.00001 0.01458 D27 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 0.00002 0.00002 -0.91778 D31 1.25300 -0.00000 0.00000 0.00001 0.00001 1.25302 D32 -2.98440 -0.00000 0.00000 0.00002 0.00002 -2.98439 D33 -2.98849 0.00000 0.00000 0.00002 0.00002 -2.98847 D34 -0.81768 0.00000 0.00000 0.00001 0.00001 -0.81767 D35 1.22810 -0.00000 0.00000 0.00001 0.00001 1.22811 D36 1.17815 0.00000 0.00000 0.00002 0.00002 1.17816 D37 -2.93423 0.00000 0.00000 0.00001 0.00001 -2.93422 D38 -0.88845 -0.00000 0.00000 0.00002 0.00002 -0.88844 D39 1.23164 -0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85245 0.00000 0.00000 -0.00000 -0.00000 -0.85245 D41 -2.95949 0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99693 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00001 -0.00001 -0.88697 D46 -2.97105 0.00000 0.00000 -0.00001 -0.00001 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20509 D48 -3.06856 0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06724 D50 1.15203 0.00000 0.00000 -0.00001 -0.00001 1.15201 D51 -1.99535 0.00000 0.00000 -0.00001 -0.00001 -1.99536 D52 -0.96662 0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16919 0.00000 0.00000 -0.00001 -0.00001 2.16918 D54 1.11849 -0.00000 0.00000 0.00000 0.00000 1.11850 D55 -0.98368 -0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00001 0.00001 -1.07165 D58 3.10935 0.00000 0.00000 0.00001 0.00001 3.10936 D59 1.02125 0.00000 0.00000 0.00001 0.00001 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03088 D63 1.93038 0.00000 0.00000 0.00006 0.00006 1.93045 D64 -1.22090 0.00000 0.00000 0.00007 0.00007 -1.22083 D65 -2.17149 -0.00000 0.00000 0.00006 0.00006 -2.17143 D66 0.96041 0.00000 0.00000 0.00007 0.00007 0.96048 D67 -0.10445 0.00000 0.00000 0.00006 0.00006 -0.10439 D68 3.02745 0.00000 0.00000 0.00007 0.00007 3.02752 D69 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13706 0.00000 0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00404 -0.00000 0.00000 -0.00001 -0.00001 0.00403 D89 -2.92709 -0.00000 0.00000 -0.00006 -0.00006 -2.92715 D90 0.21617 -0.00000 0.00000 -0.00006 -0.00006 0.21611 D91 0.22936 -0.00000 0.00000 -0.00005 -0.00005 0.22931 D92 -2.91056 0.00000 0.00000 -0.00005 -0.00005 -2.91061 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-8.715459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705726 2.595657 2 9 0 -3.549837 -0.990098 1.769189 3 9 0 -6.992537 -0.954679 -1.395810 4 8 0 -0.814887 0.233507 -1.268254 5 7 0 -2.115110 2.018397 0.699840 6 7 0 1.554651 -1.054399 0.250368 7 7 0 -1.846260 2.725069 -0.422632 8 7 0 -3.654645 3.571741 0.625186 9 7 0 8.629380 0.996864 -1.668612 10 6 0 -1.513352 -0.223627 -0.136447 11 6 0 -0.879306 -1.582936 0.286740 12 6 0 -1.363284 0.816492 1.001507 13 6 0 -2.998599 -0.432840 -0.467598 14 6 0 -0.818303 -2.562489 -0.889769 15 6 0 0.488358 -1.411328 0.896969 16 6 0 -3.943175 -0.800802 0.488972 17 6 0 -3.470820 -0.251732 -1.767510 18 6 0 2.657427 -0.986039 1.075779 19 6 0 -5.286573 -0.982255 0.210893 20 6 0 -4.810248 -0.423470 -2.099705 21 6 0 -3.199139 2.529274 1.301029 22 6 0 2.415484 -1.303345 2.383761 23 6 0 -5.696079 -0.785797 -1.098584 24 6 0 3.952153 -0.574310 0.499670 25 6 0 -2.796458 3.644110 -0.421254 26 6 0 5.150512 -0.725485 1.208352 27 6 0 3.987630 -0.017224 -0.784425 28 6 0 6.355364 -0.321066 0.656555 29 6 0 5.187216 0.388686 -1.347543 30 6 0 6.376757 0.239304 -0.626019 31 6 0 7.622548 0.658032 -1.202925 32 1 0 -1.531850 -1.999917 1.058741 33 1 0 -0.308568 1.079619 1.101967 34 1 0 -1.729245 0.428588 1.951022 35 1 0 -0.158153 -2.178244 -1.668072 36 1 0 -1.813866 -2.714052 -1.313562 37 1 0 -0.436607 -3.528366 -0.550761 38 1 0 -1.009682 1.180982 -1.368099 39 1 0 -2.757275 0.024999 -2.533763 40 1 0 -5.983811 -1.264583 0.989227 41 1 0 -5.164416 -0.280463 -3.113230 42 1 0 -3.607796 2.119759 2.213400 43 1 0 3.100199 -1.310284 3.218760 44 1 0 -2.864968 4.390428 -1.199411 45 1 0 5.151544 -1.173611 2.195737 46 1 0 3.060893 0.095230 -1.334402 47 1 0 7.278814 -0.442832 1.211014 48 1 0 5.206514 0.821736 -2.341177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752900 4.676608 0.000000 4 O 4.601506 4.266523 6.292170 0.000000 5 N 5.072990 3.500426 6.084425 2.958007 0.000000 6 N 2.560173 5.326044 8.704841 3.095097 4.807415 7 N 5.961529 4.637749 6.400921 2.826073 1.353369 8 N 7.157678 4.704264 5.976155 4.774216 2.188291 9 N 9.348762 12.810145 15.745705 9.483522 11.049758 10 C 3.851454 2.892438 5.669383 1.406347 2.467420 11 C 2.834923 3.111406 6.371599 2.391991 3.829812 12 C 3.662716 2.938386 6.369668 2.406746 1.449421 13 C 5.013818 2.370151 4.133453 2.419435 2.855175 14 C 3.921281 4.123560 6.400179 2.821499 5.019271 15 C 1.745436 4.152736 7.837675 3.015314 4.310442 16 C 5.233192 1.352592 3.588132 3.734142 3.366626 17 C 6.249772 3.613817 3.610372 2.745668 3.616525 18 C 2.534641 6.245875 9.961503 4.363342 5.651997 19 C 6.540923 2.333367 2.343623 4.864352 4.393308 20 C 7.397934 4.108289 2.353728 4.133501 4.589546 21 C 5.940876 3.567651 5.813840 4.190038 1.340725 22 C 1.715843 6.005070 10.144830 5.112184 5.864796 23 C 7.495838 3.587787 1.340771 4.989368 4.890927 24 C 3.982048 7.620001 11.114125 5.148087 6.601051 25 C 7.097748 5.180878 6.301245 4.034383 2.089027 26 C 4.706727 8.722420 12.421265 6.529872 7.783105 27 C 4.968613 8.017532 11.037059 4.833335 6.602289 28 C 6.080648 9.989922 13.519620 7.444793 8.787712 29 C 6.287030 9.378227 12.253707 6.004632 7.757041 30 C 6.760106 10.285219 13.444560 7.220267 8.776952 31 C 8.191299 11.677841 14.705058 8.448361 10.014643 32 H 2.775939 2.365743 6.077535 3.304106 4.076253 33 H 3.336650 3.903170 7.419750 2.567141 2.075235 34 H 3.342481 2.315229 6.388815 3.352290 2.059573 35 H 4.387198 4.972924 6.948384 2.531343 5.200815 36 H 4.788389 3.935603 5.469990 3.112574 5.151758 37 H 3.828346 4.638661 7.093532 3.848322 5.928571 38 H 5.213422 4.583508 6.352666 0.972432 2.489901 39 H 6.456363 4.491544 4.493568 2.327629 3.852557 40 H 6.947499 2.570586 2.608059 5.835946 5.082180 41 H 8.350650 5.191191 2.597330 4.752525 5.396529 42 H 5.819523 3.141957 5.825379 4.845637 2.128203 43 H 2.452849 6.813718 11.103334 6.151788 6.680158 44 H 8.044457 6.183178 6.756150 4.635468 3.129853 45 H 4.440713 8.713761 12.665932 7.041130 8.076563 46 H 4.896764 7.383221 10.108290 3.878810 5.884532 47 H 6.781888 10.856829 14.516507 8.491891 9.724441 48 H 7.107951 9.841317 12.363907 6.144465 8.017852 6 7 8 9 10 6 N 0.000000 7 N 5.128694 0.000000 8 N 6.976992 2.255001 0.000000 9 N 7.611962 10.690098 12.758870 0.000000 10 C 3.201944 2.981198 4.423804 10.330157 0.000000 11 C 2.490948 4.471814 5.864107 10.044595 1.558468 12 C 3.546658 2.429836 3.603242 10.344825 1.548970 13 C 4.651225 3.361889 4.202528 11.776943 1.536031 14 C 3.034000 5.406772 6.925944 10.125923 2.553598 15 C 1.297101 4.929662 6.486086 8.868925 2.546649 16 C 5.508841 4.202361 4.384169 12.882388 2.574553 17 C 5.474620 3.648183 4.514170 12.164852 2.548105 18 C 1.379164 6.025011 7.798631 6.864970 4.409780 19 C 6.841718 5.097191 4.855276 14.181086 3.864370 20 C 6.814165 4.638005 4.972138 13.521346 3.842375 21 C 6.045256 2.199914 1.323249 12.291498 3.533650 22 C 2.313952 6.501263 7.981573 7.766930 4.790927 23 C 7.380034 5.253969 5.111455 14.447200 4.328620 24 C 2.457775 6.734845 8.664229 5.389479 5.513562 25 C 6.438883 1.321936 1.355271 11.794643 4.084956 26 C 3.735791 7.970022 9.815142 4.831763 6.816701 27 C 2.840055 6.456418 8.559908 4.832806 5.542858 28 C 4.873357 8.815340 10.740354 3.509201 7.909174 29 C 4.222717 7.468864 9.602187 3.510194 6.836614 30 C 5.068968 8.592928 10.644232 2.595228 7.918826 31 C 6.470228 9.723159 11.790112 1.159907 9.240095 32 H 3.327756 4.961734 5.978093 10.939367 2.141032 33 H 2.958181 2.719633 4.199312 9.357878 2.164167 34 H 3.984401 3.304807 3.917195 10.987530 2.197617 35 H 2.806624 5.333227 7.109628 9.343557 2.828951 36 H 4.067829 5.511701 6.830696 11.088659 2.770943 37 H 3.275275 6.411630 7.883536 10.194088 3.500334 38 H 3.767249 1.994487 4.084696 9.645504 1.934833 39 H 5.244920 3.546435 4.833591 11.460756 2.712247 40 H 7.577499 5.918614 5.380295 15.024101 4.726070 41 H 7.553716 5.223284 5.576256 13.927932 4.711129 42 H 6.370214 3.227703 2.152410 12.887179 3.924275 43 H 3.356419 7.349236 8.728614 7.731830 5.807158 44 H 7.161078 2.101089 2.150114 11.994018 4.924050 45 H 4.091004 8.427622 10.125905 5.633782 7.124772 46 H 2.470204 5.641589 7.811822 5.650902 4.739249 47 H 5.836343 9.796498 11.661926 3.491274 8.897521 48 H 4.855110 7.552821 9.740737 3.492711 7.149141 11 12 13 14 15 11 C 0.000000 12 C 2.549977 0.000000 13 C 2.526489 2.528508 0.000000 14 C 1.532129 3.910427 3.076902 0.000000 15 C 1.507426 2.898738 3.870187 2.494989 0.000000 16 C 3.168584 3.087745 1.393788 3.843084 4.491958 17 C 3.564827 3.640092 1.394835 3.625724 4.911131 18 C 3.672513 4.406898 5.888860 4.292933 2.217590 19 C 4.448659 4.387796 2.448883 4.865597 5.831349 20 C 4.742550 4.799644 2.438428 4.687747 6.166939 21 C 4.829149 2.528577 3.455774 6.032746 5.411953 22 C 3.915521 4.547902 6.180640 4.770620 2.436395 23 C 5.075022 5.074527 2.792690 5.195473 6.528459 24 C 4.940209 5.517249 7.019158 5.351696 3.585572 25 C 5.612374 3.474718 4.082221 6.531039 6.171319 26 C 6.159813 6.697015 8.324809 6.588129 4.722607 27 C 5.223592 5.702360 7.005748 5.439344 4.124986 28 C 7.353198 7.809645 9.421933 7.673108 5.972288 29 C 6.584897 6.972094 8.273861 6.707104 5.509732 30 C 7.536853 7.930336 9.400754 7.725834 6.302168 31 C 8.917542 9.253637 10.702311 9.039789 7.719356 32 H 1.093468 2.822028 2.633778 2.149960 2.110415 33 H 2.842452 1.091674 3.462272 4.182319 2.623343 34 H 2.745626 1.089025 2.864095 4.224506 3.068237 35 H 2.166967 4.188966 3.543403 1.090504 2.754192 36 H 2.171127 4.245858 2.706137 1.092575 3.447286 37 H 2.163813 4.705960 4.019080 1.092491 2.726414 38 H 3.224087 2.423411 2.714979 3.778757 3.754295 39 H 3.750661 3.881727 2.129998 3.627316 4.936303 40 H 5.162442 5.067573 3.424270 5.647801 6.474490 41 H 5.623024 5.708150 3.422477 5.388889 7.022422 42 H 4.986645 2.864441 3.751617 6.271712 5.565972 43 H 4.950509 5.418677 7.180145 5.814008 3.496089 44 H 6.467811 4.457816 4.880300 7.254500 7.021394 45 H 6.339004 6.915900 8.606214 6.862099 4.846505 46 H 4.579248 5.054704 6.143911 4.723275 3.723798 47 H 8.289092 8.735883 10.413600 8.629574 6.866360 48 H 7.051638 7.371283 8.509297 7.061019 6.142732 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629224 6.795507 0.000000 19 C 1.383825 2.782930 7.990943 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507482 4.150149 6.834291 4.228074 4.783237 22 C 6.653970 7.279252 1.367493 8.009128 8.549084 23 C 2.365001 2.384212 8.634177 1.386009 1.384998 24 C 7.898584 7.768185 1.475716 9.252236 9.141071 25 C 4.679820 4.176692 7.309190 5.291837 4.839189 26 C 9.122407 9.132774 2.510166 10.487782 10.500056 27 C 8.070514 7.526614 2.483626 9.377248 8.904922 28 C 10.311068 10.121007 3.780565 11.669210 11.501232 29 C 9.388914 8.691840 3.763268 10.677474 10.058560 30 C 10.431972 9.925669 4.269777 11.756951 11.303102 31 C 11.779501 11.144920 5.705075 13.089492 12.511925 32 H 2.752635 3.847525 4.310254 3.981510 4.817556 33 H 4.137887 4.472832 3.614520 5.461306 5.724953 34 H 2.924120 4.162139 4.691494 4.203939 5.160133 35 H 4.569089 3.833419 4.108231 5.591206 4.990744 36 H 3.382841 3.002430 5.356067 4.169265 3.852673 37 H 4.562529 4.628527 4.322280 5.530368 5.582862 38 H 3.997694 2.875656 4.910826 5.046246 4.189727 39 H 3.350407 1.082991 6.585589 3.865882 2.145747 40 H 2.151637 3.865306 8.646160 1.082430 3.409724 41 H 3.839015 2.163343 8.900947 3.399592 1.083106 42 H 3.408197 4.635772 7.084715 4.055961 5.149444 43 H 7.571026 8.316352 2.212137 8.915874 9.573279 44 H 5.564354 4.715872 8.036152 6.059608 5.269559 45 H 9.260990 9.534272 2.740457 10.626876 10.874319 46 H 7.292773 6.555245 2.672246 8.557400 7.925250 47 H 11.250890 11.156288 4.655167 12.616662 12.534219 48 H 9.713865 8.762280 4.630495 10.948621 10.096750 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794011 8.842626 0.000000 24 C 7.836797 2.538237 9.782000 0.000000 25 C 2.090759 7.714257 5.337663 8.011674 0.000000 26 C 8.962071 3.032472 11.089369 1.400409 9.214299 27 C 7.904645 3.763396 9.719239 1.400179 7.717584 28 C 9.991412 4.412569 12.187442 2.421604 10.031956 29 C 9.051409 4.946524 10.949315 2.421763 8.671496 30 C 10.032710 5.208669 12.125491 2.794253 9.786854 31 C 11.264113 6.620032 13.397065 4.229573 10.866616 32 H 4.832403 4.221651 4.844474 5.693787 5.970314 33 H 3.239834 3.839528 6.111257 4.609988 3.884123 34 H 2.644988 4.512829 5.148844 5.948993 4.135967 35 H 6.342230 4.879181 5.738628 4.915926 6.512681 36 H 6.020593 5.792037 4.340041 6.411965 6.495223 37 H 6.910551 4.657956 5.956832 5.393614 7.551827 38 H 3.706192 5.655095 5.089516 5.584749 3.186861 39 H 4.601333 7.259750 3.369525 7.387646 4.190727 40 H 4.716457 8.514363 2.161245 9.971937 6.020294 41 H 5.589509 9.419027 2.144021 9.810771 5.315659 42 H 1.080335 6.930120 4.875697 8.206565 3.150130 43 H 7.622438 1.079864 9.812698 2.942947 8.518585 44 H 3.134927 8.552271 5.900734 8.602828 1.080376 45 H 9.178549 2.745580 11.343450 2.162023 9.655558 46 H 7.215128 4.024587 8.804338 2.146264 6.909193 47 H 10.891695 5.076200 13.183312 3.404404 10.994476 48 H 9.318602 5.884799 11.090299 3.404817 8.700543 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385534 2.788352 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804449 6.147600 8.073936 7.526053 8.390388 33 H 5.750763 4.818594 6.824097 6.056495 6.955979 34 H 7.015304 6.353273 8.221832 7.662869 8.507893 35 H 6.210173 4.757978 7.160928 5.938420 7.045244 36 H 7.669225 6.419519 8.737509 7.657891 8.733920 37 H 6.493575 5.653016 7.607578 6.899677 7.786073 38 H 6.944113 5.171992 7.784554 6.247375 7.483110 39 H 8.780645 6.968192 9.661163 8.040790 9.333593 40 H 11.149519 10.204478 12.379666 11.531940 12.556048 41 H 11.192490 9.447358 12.120984 10.522437 11.817574 42 H 9.263557 8.440624 10.375256 9.645162 10.549394 43 H 2.930446 4.299422 4.259055 5.300308 5.283880 44 H 9.809067 8.158290 10.519378 8.992972 10.147418 45 H 1.084319 3.401954 2.131924 3.872581 3.385231 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146992 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.269997 3.313884 0.000000 34 H 9.871983 2.594757 1.778499 0.000000 35 H 8.294584 3.058489 4.278949 4.728821 0.000000 36 H 10.021432 2.493460 4.742641 4.532202 1.775994 37 H 9.105011 2.475119 4.897084 4.856678 1.774472 38 H 8.649633 4.034888 2.569642 3.478568 3.478431 39 H 10.483920 4.302095 4.508538 4.618769 3.515556 40 H 13.915278 4.512815 6.141366 4.679018 6.467945 41 H 12.962888 5.792874 6.572439 6.160341 5.545514 42 H 11.829139 4.755472 3.633466 2.541231 6.740823 43 H 6.623987 5.157243 4.670347 5.287189 5.937284 44 H 11.131881 6.907457 4.774199 5.187608 7.119968 45 H 4.583850 6.829590 6.007179 7.069100 6.643131 46 H 4.598122 5.586596 4.272959 5.818124 3.955031 47 H 2.675285 8.948492 7.739388 9.080315 8.161450 48 H 2.675750 8.057712 6.506756 8.165923 6.183251 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977559 4.813982 0.000000 39 H 3.143455 4.684464 2.397738 0.000000 40 H 4.979180 6.186093 6.023266 4.948233 0.000000 41 H 4.515234 6.282301 4.737416 2.494678 4.297680 42 H 6.246870 7.042609 4.523122 5.258038 4.312519 43 H 6.830853 5.624782 6.643554 8.317722 9.353723 44 H 7.182722 8.308128 3.710941 4.566077 6.818832 45 H 7.950162 6.656993 7.497049 9.292698 11.200896 46 H 5.626347 5.096768 4.213024 5.940915 9.436896 47 H 9.706120 8.494239 8.831069 10.722187 13.289910 48 H 7.927391 7.346686 6.302145 8.005861 11.860341 41 42 43 44 45 41 H 0.000000 42 H 6.046248 0.000000 43 H 10.462241 7.600864 0.000000 44 H 5.546836 4.165934 9.359571 0.000000 45 H 11.636231 9.358024 2.296360 10.331990 0.000000 46 H 8.423840 7.820296 4.765323 7.320026 4.294492 47 H 13.174195 11.228977 4.716391 11.492035 2.455402 48 H 10.457872 10.006052 6.316247 8.898765 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833492 0.0627601 0.0596962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2732575186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2311294318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000002 -0.000001 0.000002 Rot= 1.000000 -0.000004 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3425 3147. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000097 -0.000002772 -0.000002311 2 9 0.000000151 -0.000002016 -0.000000304 3 9 -0.000000617 0.000001684 0.000000198 4 8 -0.000000531 0.000001611 0.000000439 5 7 -0.000000430 -0.000001059 0.000002591 6 7 -0.000000468 -0.000000775 -0.000001055 7 7 0.000000410 0.000000551 0.000003382 8 7 -0.000000036 -0.000001250 0.000004677 9 7 -0.000000801 0.000001703 -0.000000202 10 6 0.000000086 0.000000011 0.000000518 11 6 0.000000375 -0.000000579 -0.000001575 12 6 0.000000498 -0.000001074 0.000000892 13 6 -0.000000394 0.000000728 -0.000000568 14 6 -0.000000332 0.000000939 -0.000003100 15 6 0.000000611 -0.000000820 -0.000001620 16 6 0.000000646 -0.000000512 0.000000052 17 6 -0.000000189 0.000002420 0.000000862 18 6 -0.000000362 -0.000001325 -0.000001688 19 6 -0.000000381 -0.000000112 -0.000000271 20 6 -0.000000412 0.000002414 0.000000510 21 6 0.000000973 -0.000001090 0.000003787 22 6 0.000000735 -0.000003026 -0.000001506 23 6 0.000000282 0.000001529 0.000000486 24 6 0.000000379 -0.000000893 -0.000001247 25 6 -0.000000061 0.000000518 0.000005936 26 6 0.000000705 -0.000001479 -0.000001848 27 6 -0.000000330 0.000001291 -0.000001338 28 6 -0.000000283 -0.000001041 -0.000001511 29 6 -0.000000095 0.000001332 -0.000000040 30 6 -0.000000059 0.000000723 -0.000000926 31 6 0.000000362 0.000001249 -0.000000678 32 1 0.000000433 -0.000001428 -0.000002000 33 1 0.000000141 -0.000001123 0.000001605 34 1 0.000000206 -0.000002383 0.000000825 35 1 -0.000000436 0.000001944 -0.000002314 36 1 -0.000000318 0.000001552 -0.000002807 37 1 -0.000000176 0.000000585 -0.000004097 38 1 -0.000000111 0.000001760 0.000001833 39 1 -0.000000466 0.000002931 0.000000711 40 1 0.000000218 -0.000001156 -0.000000164 41 1 -0.000000671 0.000003794 0.000000729 42 1 0.000000122 -0.000002507 0.000003456 43 1 0.000000824 -0.000003953 -0.000002066 44 1 -0.000000158 0.000001427 0.000005957 45 1 0.000000313 -0.000002890 -0.000002081 46 1 -0.000000208 0.000001478 -0.000000332 47 1 0.000000233 -0.000001634 -0.000001769 48 1 -0.000000474 0.000002722 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000178 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 160 167 180 193 219 220 DE= 6.41D-11 DEPred=-8.72D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00281 0.00321 0.00459 0.00530 0.00598 Eigenvalues --- 0.00715 0.01099 0.01328 0.01502 0.01643 Eigenvalues --- 0.01861 0.01947 0.02015 0.02100 0.02131 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02224 0.02232 0.02252 0.02259 0.02280 Eigenvalues --- 0.02286 0.02293 0.02325 0.02453 0.02517 Eigenvalues --- 0.02560 0.02783 0.03808 0.04142 0.04923 Eigenvalues --- 0.05014 0.05387 0.05507 0.05619 0.05652 Eigenvalues --- 0.05745 0.06018 0.06609 0.07098 0.07551 Eigenvalues --- 0.07956 0.08710 0.09157 0.09356 0.12703 Eigenvalues --- 0.14622 0.15368 0.15425 0.15929 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16042 0.16178 0.16196 0.16451 0.17322 Eigenvalues --- 0.18326 0.19961 0.22033 0.22139 0.22645 Eigenvalues --- 0.23071 0.23127 0.23331 0.24097 0.24279 Eigenvalues --- 0.24611 0.24922 0.24974 0.25254 0.25353 Eigenvalues --- 0.25944 0.26130 0.26788 0.27824 0.28519 Eigenvalues --- 0.29374 0.29877 0.31251 0.31402 0.32283 Eigenvalues --- 0.33175 0.33810 0.34394 0.34528 0.34540 Eigenvalues --- 0.34656 0.34758 0.34871 0.35365 0.35461 Eigenvalues --- 0.35501 0.35540 0.35628 0.35686 0.35735 Eigenvalues --- 0.35796 0.36077 0.36264 0.36379 0.36640 Eigenvalues --- 0.36913 0.40935 0.42195 0.42853 0.43212 Eigenvalues --- 0.43651 0.44323 0.45100 0.46109 0.46765 Eigenvalues --- 0.46981 0.47679 0.47728 0.47963 0.48546 Eigenvalues --- 0.48957 0.49459 0.49860 0.50922 0.52415 Eigenvalues --- 0.52688 0.53672 0.55259 0.56536 0.61402 Eigenvalues --- 0.65943 0.66230 1.29435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.05817519D-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= 2.81098900D-03 Quartic linear search produced a step of -0.70974. Iteration 1 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 -0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92571 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87814 A24 1.89975 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89810 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09110 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 -0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92105 -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 0.000252 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.693347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705610 2.595689 2 9 0 -3.549867 -0.990100 1.769184 3 9 0 -6.992520 -0.954709 -1.395866 4 8 0 -0.814884 0.233531 -1.268221 5 7 0 -2.115155 2.018395 0.699859 6 7 0 1.554663 -1.054406 0.250369 7 7 0 -1.846280 2.725085 -0.422595 8 7 0 -3.654695 3.571732 0.625189 9 7 0 8.629402 0.996802 -1.668648 10 6 0 -1.513358 -0.223619 -0.136425 11 6 0 -0.879297 -1.582922 0.286761 12 6 0 -1.363321 0.816497 1.001535 13 6 0 -2.998598 -0.432847 -0.467598 14 6 0 -0.818287 -2.562473 -0.889750 15 6 0 0.488367 -1.411295 0.896986 16 6 0 -3.943186 -0.800811 0.488960 17 6 0 -3.470801 -0.251747 -1.767517 18 6 0 2.657438 -0.986014 1.075779 19 6 0 -5.286579 -0.982270 0.210862 20 6 0 -4.810223 -0.423494 -2.099731 21 6 0 -3.199200 2.529259 1.301030 22 6 0 2.415490 -1.303253 2.383777 23 6 0 -5.696067 -0.785820 -1.098621 24 6 0 3.952168 -0.574315 0.499657 25 6 0 -2.796482 3.644121 -0.421227 26 6 0 5.150533 -0.725553 1.208314 27 6 0 3.987639 -0.017188 -0.784420 28 6 0 6.355388 -0.321151 0.656512 29 6 0 5.187229 0.388705 -1.347544 30 6 0 6.376778 0.239263 -0.626043 31 6 0 7.622570 0.657976 -1.202954 32 1 0 -1.531833 -1.999912 1.058763 33 1 0 -0.308611 1.079639 1.102017 34 1 0 -1.729297 0.428585 1.951041 35 1 0 -0.158149 -2.178216 -1.668058 36 1 0 -1.813852 -2.714051 -1.313536 37 1 0 -0.436573 -3.528344 -0.550747 38 1 0 -1.009680 1.181007 -1.368057 39 1 0 -2.757246 0.024984 -2.533760 40 1 0 -5.983827 -1.264598 0.989188 41 1 0 -5.164378 -0.280495 -3.113262 42 1 0 -3.607880 2.119731 2.213385 43 1 0 3.100206 -1.310151 3.218777 44 1 0 -2.864977 4.390450 -1.199375 45 1 0 5.151565 -1.173717 2.195683 46 1 0 3.060897 0.095311 -1.334379 47 1 0 7.278844 -0.442965 1.210951 48 1 0 5.206524 0.821788 -2.341163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447323 0.000000 3 F 8.752915 4.676607 0.000000 4 O 4.601466 4.266525 6.292169 0.000000 5 N 5.072936 3.500413 6.084415 2.958002 0.000000 6 N 2.560173 5.326083 8.704847 3.095101 4.807464 7 N 5.961462 4.637748 6.400932 2.826075 1.353370 8 N 7.157627 4.704256 5.976154 4.774213 2.188291 9 N 9.348758 12.810194 15.745706 9.483536 11.049841 10 C 3.851425 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111425 6.371608 2.391991 3.829814 12 C 3.662665 2.938378 6.369661 2.406745 1.449421 13 C 5.013808 2.370152 4.133453 2.419435 2.855173 14 C 3.921309 4.123569 6.400173 2.821505 5.019270 15 C 1.745436 4.152766 7.837685 3.015300 4.310447 16 C 5.233200 1.352592 3.588132 3.734142 3.366615 17 C 6.249758 3.613817 3.610372 2.745667 3.616527 18 C 2.534640 6.245916 9.961511 4.363330 5.652029 19 C 6.540940 2.333366 2.343623 4.864352 4.393295 20 C 7.397930 4.108290 2.353728 4.133500 4.589544 21 C 5.940832 3.567636 5.813825 4.190033 1.340725 22 C 1.715844 6.005105 10.144844 5.112154 5.864783 23 C 7.495847 3.587786 1.340772 4.989367 4.890918 24 C 3.982047 7.620046 11.114131 5.148086 6.601108 25 C 7.097684 5.180878 6.301262 4.034384 2.089026 26 C 4.706726 8.722472 12.421272 6.529875 7.783187 27 C 4.968609 8.017572 11.037061 4.833338 6.602332 28 C 6.080646 9.989975 13.519626 7.444801 8.787801 29 C 6.287026 9.378270 12.253709 6.004643 7.757098 30 C 6.760103 10.285267 13.444565 7.220279 8.777030 31 C 8.191295 11.677890 14.705062 8.448376 10.014726 32 H 2.775943 2.365773 6.077562 3.304109 4.076256 33 H 3.336577 3.903161 7.419746 2.567146 2.075233 34 H 3.342449 2.315214 6.388803 3.352289 2.059572 35 H 4.387224 4.972927 6.948358 2.531343 5.200812 36 H 4.788411 3.935597 5.469979 3.112593 5.151756 37 H 3.828396 4.638682 7.093537 3.848324 5.928572 38 H 5.213364 4.583507 6.352671 0.972432 2.489894 39 H 6.456337 4.491545 4.493568 2.327628 3.852565 40 H 6.947524 2.570584 2.608060 5.835945 5.082162 41 H 8.350643 5.191191 2.597329 4.752525 5.396530 42 H 5.819497 3.141931 5.825347 4.845632 2.128205 43 H 2.452853 6.813753 11.103350 6.151750 6.680131 44 H 8.044390 6.183182 6.756179 4.635471 3.129852 45 H 4.440713 8.713813 12.665938 7.041129 8.076651 46 H 4.896760 7.383253 10.108290 3.878809 5.884547 47 H 6.781887 10.856886 14.516515 8.491901 9.724542 48 H 7.107946 9.841356 12.363908 6.144478 8.017897 6 7 8 9 10 6 N 0.000000 7 N 5.128727 0.000000 8 N 6.977038 2.255001 0.000000 9 N 7.611965 10.690160 12.758958 0.000000 10 C 3.201963 2.981205 4.423807 10.330184 0.000000 11 C 2.490946 4.471819 5.864114 10.044598 1.558469 12 C 3.546711 2.429836 3.603242 10.344897 1.548969 13 C 4.651236 3.361904 4.202535 11.776961 1.536031 14 C 3.033979 5.406780 6.925946 10.125904 2.553597 15 C 1.297101 4.929656 6.486092 8.868927 2.546647 16 C 5.508863 4.202367 4.384167 12.882416 2.574553 17 C 5.474616 3.648207 4.514183 12.164849 2.548105 18 C 1.379163 6.025019 7.798661 6.864969 4.409787 19 C 6.841736 5.097196 4.855270 14.181108 3.864371 20 C 6.814161 4.638027 4.972149 13.521338 3.842374 21 C 6.045309 2.199915 1.323249 12.291592 3.533650 22 C 2.313953 6.501225 7.981558 7.766923 4.790916 23 C 7.380040 5.253982 5.111456 14.447205 4.328620 24 C 2.457776 6.734878 8.664285 5.389478 5.513579 25 C 6.438918 1.321936 1.355270 11.794710 4.084965 26 C 3.735784 7.970079 9.815230 4.831765 6.816722 27 C 2.840068 6.456438 8.559943 4.832804 5.542877 28 C 4.873353 8.815406 10.740451 3.509203 7.909198 29 C 4.222728 7.468899 9.602237 3.510191 6.836637 30 C 5.068971 8.592984 10.644312 2.595228 7.918852 31 C 6.470232 9.723221 11.790199 1.159907 9.240123 32 H 3.327753 4.961743 5.978106 10.939367 2.141036 33 H 2.958250 2.719625 4.199306 9.357966 2.164170 34 H 3.984462 3.304806 3.917195 10.987614 2.197615 35 H 2.806606 5.333228 7.109621 9.343543 2.828947 36 H 4.067814 5.511717 6.830698 11.088646 2.770946 37 H 3.275237 6.411636 7.883541 10.194045 3.500334 38 H 3.767258 1.994486 4.084691 9.645527 1.934834 39 H 5.244904 3.546466 4.833611 11.460741 2.712245 40 H 7.577523 5.918615 5.380283 15.024130 4.726070 41 H 7.553705 5.223310 5.576272 13.927912 4.711129 42 H 6.370277 3.227705 2.152409 12.887289 3.924273 43 H 3.356420 7.349179 8.728584 7.731814 5.807142 44 H 7.161106 2.101088 2.150113 11.994074 4.924060 45 H 4.090988 8.427685 10.126004 5.633787 7.124788 46 H 2.470226 5.641582 7.811824 5.650900 4.739263 47 H 5.836337 9.796576 11.662041 3.491279 8.897547 48 H 4.855124 7.552847 9.740773 3.492706 7.149165 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507427 2.898747 3.870190 2.494991 0.000000 16 C 3.168595 3.087737 1.393788 3.843083 4.491974 17 C 3.564825 3.640092 1.394835 3.625708 4.911124 18 C 3.672512 4.406933 5.888867 4.292923 2.217589 19 C 4.448672 4.387788 2.448884 4.865596 5.831366 20 C 4.742551 4.799642 2.438428 4.687732 6.166937 21 C 4.829154 2.528577 3.455772 6.032744 5.411965 22 C 3.915523 4.547895 6.180639 4.770632 2.436396 23 C 5.075030 5.074521 2.792690 5.195465 6.528467 24 C 4.940209 5.517306 7.019170 5.351679 3.585572 25 C 5.612382 3.474718 4.082238 6.531048 6.171317 26 C 6.159804 6.697087 8.324824 6.588092 4.722601 27 C 5.223602 5.702407 7.005759 5.439347 4.124993 28 C 7.353193 7.809722 9.421951 7.673073 5.972284 29 C 6.584907 6.972151 8.273876 6.707104 5.509738 30 C 7.536855 7.930406 9.400772 7.725815 6.302170 31 C 8.917546 9.253710 10.702330 9.039771 7.719358 32 H 1.093468 2.822026 2.633794 2.149959 2.110414 33 H 2.842456 1.091674 3.462273 4.182330 2.623349 34 H 2.745631 1.089025 2.864088 4.224507 3.068260 35 H 2.166966 4.188970 3.543384 1.090504 2.754197 36 H 2.171127 4.245857 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019079 1.092491 2.726416 38 H 3.224085 2.423406 2.714986 3.778763 3.754277 39 H 3.750652 3.881730 2.129997 3.627294 4.936285 40 H 5.162457 5.067562 3.424270 5.647804 6.474512 41 H 5.623023 5.708150 3.422477 5.388871 7.022415 42 H 4.986651 2.864445 3.751606 6.271707 5.565994 43 H 4.950512 5.418659 7.180141 5.814025 3.496090 44 H 6.467821 4.457815 4.880323 7.254512 7.021388 45 H 6.338985 6.915973 8.606225 6.862046 4.846491 46 H 4.579267 5.054731 6.143919 4.723301 3.723810 47 H 8.289083 8.735967 10.413618 8.629530 6.866354 48 H 7.051655 7.371331 8.509312 7.061032 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629245 6.795498 0.000000 19 C 1.383825 2.782930 7.990964 0.000000 20 C 2.755983 1.390652 8.134264 2.424456 0.000000 21 C 3.507469 4.150150 6.834332 4.228056 4.783234 22 C 6.653987 7.279241 1.367493 8.009149 8.549079 23 C 2.365001 2.384211 8.634184 1.386009 1.384998 24 C 7.898609 7.768179 1.475716 9.252258 9.141064 25 C 4.679828 4.176720 7.309202 5.291845 4.839217 26 C 9.122437 9.132769 2.510165 10.487808 10.500050 27 C 8.070536 7.526608 2.483627 9.377265 8.904915 28 C 10.311099 10.121004 3.780564 11.669236 11.501226 29 C 9.388939 8.691838 3.763268 10.677493 10.058554 30 C 10.432000 9.925667 4.269777 11.756974 11.303096 31 C 11.779531 11.144919 5.705074 13.089516 12.511920 32 H 2.752661 3.847537 4.310251 3.981539 4.817574 33 H 4.137881 4.472836 3.614562 5.461299 5.724955 34 H 2.924106 4.162135 4.691547 4.203926 5.160126 35 H 4.569078 3.833385 4.108225 5.591191 4.990709 36 H 3.382831 3.002420 5.356059 4.169256 3.852661 37 H 4.562539 4.628517 4.322260 5.530380 5.582854 38 H 3.997695 2.875668 4.910812 5.046248 4.189737 39 H 3.350407 1.082991 6.585567 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900933 3.399592 1.083106 42 H 3.408172 4.635762 7.084773 4.055927 5.149427 43 H 7.571043 8.316338 2.212136 8.915897 9.573274 44 H 5.564369 4.715910 8.036153 6.059625 5.269600 45 H 9.261018 9.534264 2.740454 10.626901 10.874311 46 H 7.292789 6.555237 2.672247 8.557413 7.925241 47 H 11.250923 11.156286 4.655166 12.616691 12.534215 48 H 9.713888 8.762279 4.630495 10.948638 10.096744 21 22 23 24 25 21 C 0.000000 22 C 6.883694 0.000000 23 C 4.793998 8.842635 0.000000 24 C 7.836864 2.538235 9.782007 0.000000 25 C 2.090758 7.714222 5.337681 8.011711 0.000000 26 C 8.962167 3.032475 11.089378 1.400409 9.214364 27 C 7.904692 3.763388 9.719243 1.400180 7.717604 28 C 9.991516 4.412568 12.187451 2.421603 10.032031 29 C 9.051470 4.946515 10.949320 2.421762 8.671531 30 C 10.032798 5.208663 12.125498 2.794252 9.786915 31 C 11.264207 6.620026 13.397072 4.229572 10.866684 32 H 4.832411 4.221654 4.844499 5.693785 5.970329 33 H 3.239832 3.839507 6.111254 4.610058 3.884115 34 H 2.644988 4.512847 5.148833 5.949064 4.135966 35 H 6.342223 4.879195 5.738602 4.915912 6.512680 36 H 6.020586 5.792047 4.340030 6.411951 6.495240 37 H 6.910554 4.657974 5.956835 5.393578 7.551835 38 H 3.706185 5.655051 5.089521 5.584752 3.186861 39 H 4.601340 7.259724 3.369525 7.387625 4.190763 40 H 4.716434 8.514394 2.161245 9.971967 6.020296 41 H 5.589509 9.419016 2.144021 9.810755 5.315693 42 H 1.080335 6.930141 4.875668 8.206648 3.150129 43 H 7.622423 1.079864 9.812709 2.942941 8.518531 44 H 3.134926 8.552227 5.900762 8.602852 1.080376 45 H 9.178656 2.745590 11.343457 2.162022 9.655633 46 H 7.215144 4.024577 8.804339 2.146265 6.909182 47 H 10.891815 5.076202 13.183322 3.404404 10.994566 48 H 9.318650 5.884788 11.090303 3.404816 8.700565 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804437 6.147609 8.073927 7.526061 8.390387 33 H 5.750850 4.818656 6.824190 6.056567 6.956066 34 H 7.015393 6.353332 8.221924 7.662936 8.507976 35 H 6.210141 4.757985 7.160899 5.938424 7.045230 36 H 7.669192 6.419527 8.737478 7.657897 8.733906 37 H 6.493511 5.653006 7.607515 6.899660 7.786031 38 H 6.944126 5.171993 7.784574 6.247388 7.483130 39 H 8.780626 6.968174 9.661146 8.040776 9.333578 40 H 11.149554 10.204502 12.379700 11.531965 12.556079 41 H 11.192474 9.447341 12.120967 10.522421 11.817558 42 H 9.263671 8.440686 10.375378 9.645238 10.549498 43 H 2.930452 4.299404 4.259053 5.300288 5.283866 44 H 9.809121 8.158297 10.519441 8.992994 10.147467 45 H 1.084319 3.401955 2.131925 3.872582 3.385232 46 H 3.392003 1.083495 3.871790 2.146519 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872492 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797083 0.000000 33 H 8.270087 3.313876 0.000000 34 H 9.872068 2.594754 1.778499 0.000000 35 H 8.294571 3.058488 4.278968 4.728826 0.000000 36 H 10.021420 2.493457 4.742650 4.532193 1.775994 37 H 9.104968 2.475121 4.897092 4.856683 1.774472 38 H 8.649657 4.034891 2.569638 3.478563 3.478431 39 H 10.483907 4.302100 4.508546 4.618767 3.515513 40 H 13.915309 4.512846 6.141355 4.679001 6.467934 41 H 12.962871 5.792889 6.572443 6.160336 5.545474 42 H 11.829248 4.755480 3.633470 2.541235 6.740815 43 H 6.623972 5.157249 4.670311 5.287197 5.937303 44 H 11.131937 6.907474 4.774189 5.187607 7.119969 45 H 4.583852 6.829568 6.007266 7.069193 6.643085 46 H 4.598122 5.586614 4.272998 5.818162 3.955063 47 H 2.675286 8.948479 7.739487 9.080415 8.161413 48 H 2.675749 8.057726 6.506820 8.165981 6.183269 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813984 0.000000 39 H 3.143446 4.684443 2.397757 0.000000 40 H 4.979171 6.186111 6.023265 4.948233 0.000000 41 H 4.515223 6.282289 4.737429 2.494679 4.297680 42 H 6.246852 7.042612 4.523115 5.258035 4.312478 43 H 6.830868 5.624811 6.643499 8.317692 9.353758 44 H 7.182746 8.308139 3.710944 4.566124 6.818842 45 H 7.950111 6.656908 7.497061 9.292675 11.200930 46 H 5.626377 5.096788 4.213012 5.940896 9.436914 47 H 9.706080 8.494163 8.831093 10.722170 13.289947 48 H 7.927411 7.346685 6.302156 8.005849 11.860363 41 42 43 44 45 41 H 0.000000 42 H 6.046233 0.000000 43 H 10.462229 7.600876 0.000000 44 H 5.546885 4.165933 9.359505 0.000000 45 H 11.636211 9.358151 2.296390 10.332053 0.000000 46 H 8.423823 7.820326 4.765301 7.320002 4.294492 47 H 13.174178 11.229116 4.716396 11.492114 2.455405 48 H 10.457857 10.006113 6.316223 8.898773 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833501 0.0627596 0.0596961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2720047216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2298766401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000001 0.000009 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000001 0.000005 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003204 -0.000002064 2 9 0.000000362 -0.000002100 -0.000000414 3 9 -0.000000238 0.000001730 0.000000321 4 8 -0.000000300 0.000001496 0.000000550 5 7 0.000000336 -0.000000767 0.000003002 6 7 -0.000000042 -0.000000186 -0.000001428 7 7 -0.000000078 0.000000583 0.000003697 8 7 0.000000106 -0.000000755 0.000005095 9 7 -0.000000247 0.000001698 -0.000000331 10 6 0.000000047 0.000000151 0.000000000 11 6 0.000000092 -0.000000413 -0.000001586 12 6 0.000000207 -0.000001179 0.000001310 13 6 -0.000000051 0.000000625 0.000000175 14 6 -0.000000190 0.000001020 -0.000002775 15 6 0.000000144 -0.000001167 -0.000001688 16 6 0.000000007 -0.000000568 -0.000000085 17 6 -0.000000344 0.000002197 0.000000480 18 6 0.000000203 -0.000001378 -0.000001592 19 6 0.000000096 -0.000000221 -0.000000022 20 6 -0.000000415 0.000002579 0.000000538 21 6 0.000000247 -0.000001460 0.000003709 22 6 0.000000442 -0.000002934 -0.000001927 23 6 -0.000000270 0.000001413 0.000000211 24 6 0.000000087 -0.000000672 -0.000001301 25 6 -0.000000007 0.000000458 0.000005000 26 6 0.000000202 -0.000001509 -0.000001716 27 6 -0.000000136 0.000000795 -0.000000697 28 6 0.000000150 -0.000000982 -0.000001440 29 6 -0.000000272 0.000001500 -0.000000476 30 6 -0.000000154 0.000000559 -0.000000818 31 6 -0.000000202 0.000001347 -0.000000593 32 1 0.000000135 -0.000001195 -0.000001993 33 1 0.000000235 -0.000001331 0.000001452 34 1 0.000000401 -0.000002330 0.000000950 35 1 -0.000000364 0.000001960 -0.000002459 36 1 -0.000000305 0.000001581 -0.000002802 37 1 -0.000000177 0.000000632 -0.000004027 38 1 -0.000000263 0.000001617 0.000001724 39 1 -0.000000478 0.000003090 0.000000664 40 1 0.000000162 -0.000001126 -0.000000271 41 1 -0.000000587 0.000003800 0.000000757 42 1 0.000000521 -0.000002629 0.000003368 43 1 0.000000596 -0.000003981 -0.000002041 44 1 -0.000000148 0.000001450 0.000005920 45 1 0.000000402 -0.000002727 -0.000002270 46 1 -0.000000232 0.000001515 -0.000000369 47 1 0.000000226 -0.000001620 -0.000001813 48 1 -0.000000411 0.000002638 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000097 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -4.23D-11 DEPred=-5.69D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00281 0.00321 0.00459 0.00530 0.00598 Eigenvalues --- 0.00715 0.01099 0.01328 0.01502 0.01643 Eigenvalues --- 0.01861 0.01947 0.02015 0.02100 0.02131 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02224 0.02232 0.02252 0.02259 0.02280 Eigenvalues --- 0.02286 0.02293 0.02325 0.02453 0.02517 Eigenvalues --- 0.02560 0.02783 0.03808 0.04142 0.04923 Eigenvalues --- 0.05014 0.05387 0.05507 0.05619 0.05652 Eigenvalues --- 0.05745 0.06018 0.06609 0.07098 0.07551 Eigenvalues --- 0.07956 0.08710 0.09157 0.09356 0.12703 Eigenvalues --- 0.14622 0.15368 0.15425 0.15929 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16042 0.16178 0.16196 0.16451 0.17322 Eigenvalues --- 0.18325 0.19961 0.22033 0.22139 0.22645 Eigenvalues --- 0.23071 0.23127 0.23331 0.24097 0.24279 Eigenvalues --- 0.24611 0.24922 0.24974 0.25254 0.25353 Eigenvalues --- 0.25944 0.26130 0.26788 0.27824 0.28519 Eigenvalues --- 0.29374 0.29877 0.31251 0.31402 0.32283 Eigenvalues --- 0.33175 0.33810 0.34394 0.34528 0.34540 Eigenvalues --- 0.34656 0.34758 0.34871 0.35365 0.35461 Eigenvalues --- 0.35501 0.35540 0.35628 0.35686 0.35735 Eigenvalues --- 0.35796 0.36077 0.36264 0.36379 0.36640 Eigenvalues --- 0.36913 0.40935 0.42195 0.42853 0.43212 Eigenvalues --- 0.43651 0.44323 0.45100 0.46109 0.46765 Eigenvalues --- 0.46981 0.47679 0.47728 0.47963 0.48546 Eigenvalues --- 0.48957 0.49459 0.49860 0.50922 0.52415 Eigenvalues --- 0.52688 0.53672 0.55259 0.56536 0.61402 Eigenvalues --- 0.65943 0.66230 1.29435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.50912580D-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: 0.48323 0.51677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 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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 0.000030 0.000004 NO Predicted change in Energy=-3.982074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705622 2.595677 2 9 0 -3.549853 -0.990117 1.769180 3 9 0 -6.992522 -0.954721 -1.395854 4 8 0 -0.814890 0.233549 -1.268228 5 7 0 -2.115164 2.018399 0.699866 6 7 0 1.554666 -1.054387 0.250366 7 7 0 -1.846307 2.725092 -0.422591 8 7 0 -3.654723 3.571719 0.625208 9 7 0 8.629426 0.996752 -1.668646 10 6 0 -1.513358 -0.223607 -0.136432 11 6 0 -0.879294 -1.582910 0.286748 12 6 0 -1.363320 0.816505 1.001532 13 6 0 -2.998599 -0.432839 -0.467599 14 6 0 -0.818280 -2.562456 -0.889767 15 6 0 0.488369 -1.411285 0.896977 16 6 0 -3.943180 -0.800819 0.488959 17 6 0 -3.470810 -0.251728 -1.767515 18 6 0 2.657440 -0.986006 1.075778 19 6 0 -5.286573 -0.982285 0.210866 20 6 0 -4.810232 -0.423481 -2.099724 21 6 0 -3.199210 2.529252 1.301045 22 6 0 2.415490 -1.303262 2.383772 23 6 0 -5.696068 -0.785824 -1.098614 24 6 0 3.952173 -0.574309 0.499660 25 6 0 -2.796520 3.644118 -0.421216 26 6 0 5.150530 -0.725510 1.208339 27 6 0 3.987657 -0.017230 -0.784437 28 6 0 6.355389 -0.321120 0.656536 29 6 0 5.187250 0.388651 -1.347561 30 6 0 6.376791 0.239245 -0.626040 31 6 0 7.622589 0.657942 -1.202952 32 1 0 -1.531830 -1.999904 1.058747 33 1 0 -0.308611 1.079652 1.102007 34 1 0 -1.729287 0.428587 1.951039 35 1 0 -0.158138 -2.178196 -1.668070 36 1 0 -1.813843 -2.714031 -1.313557 37 1 0 -0.436568 -3.528329 -0.550766 38 1 0 -1.009694 1.181024 -1.368063 39 1 0 -2.757260 0.025016 -2.533758 40 1 0 -5.983815 -1.264627 0.989192 41 1 0 -5.164392 -0.280473 -3.113252 42 1 0 -3.607877 2.119719 2.213404 43 1 0 3.100204 -1.310174 3.218772 44 1 0 -2.865029 4.390446 -1.199363 45 1 0 5.151554 -1.173634 2.195725 46 1 0 3.060920 0.095241 -1.334412 47 1 0 7.278839 -0.442905 1.210992 48 1 0 5.206555 0.821696 -2.341197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447307 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601477 4.266524 6.292170 0.000000 5 N 5.072946 3.500419 6.084415 2.958006 0.000000 6 N 2.560173 5.326072 8.704848 3.095110 4.807464 7 N 5.961479 4.637748 6.400921 2.826076 1.353370 8 N 7.157634 4.704255 5.976140 4.774215 2.188291 9 N 9.348760 12.810196 15.745726 9.483560 11.049879 10 C 3.851430 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111414 6.371603 2.391991 3.829814 12 C 3.662674 2.938383 6.369663 2.406745 1.449421 13 C 5.013807 2.370152 4.133453 2.419435 2.855171 14 C 3.921303 4.123559 6.400172 2.821505 5.019270 15 C 1.745436 4.152753 7.837681 3.015307 4.310449 16 C 5.233190 1.352592 3.588132 3.734142 3.366618 17 C 6.249760 3.613817 3.610372 2.745667 3.616521 18 C 2.534641 6.245903 9.961511 4.363343 5.652036 19 C 6.540928 2.333366 2.343623 4.864352 4.393298 20 C 7.397929 4.108289 2.353728 4.133501 4.589540 21 C 5.940836 3.567640 5.813823 4.190036 1.340725 22 C 1.715843 6.005090 10.144838 5.112167 5.864793 23 C 7.495839 3.587787 1.340772 4.989368 4.890918 24 C 3.982048 7.620037 11.114136 5.148102 6.601121 25 C 7.097699 5.180876 6.301243 4.034385 2.089026 26 C 4.706724 8.722455 12.421275 6.529887 7.783180 27 C 4.968613 8.017576 11.037075 4.833363 6.602375 28 C 6.080645 9.989963 13.519633 7.444816 8.787804 29 C 6.287030 9.378275 12.253727 6.004668 7.757144 30 C 6.760105 10.285265 13.444579 7.220299 8.777056 31 C 8.191297 11.677890 14.705079 8.448398 10.014758 32 H 2.775941 2.365756 6.077551 3.304108 4.076253 33 H 3.336596 3.903167 7.419747 2.567143 2.075234 34 H 3.342448 2.315223 6.388808 3.352289 2.059572 35 H 4.387219 4.972922 6.948366 2.531346 5.200816 36 H 4.788407 3.935591 5.469978 3.112586 5.151754 37 H 3.828387 4.638665 7.093530 3.848326 5.928572 38 H 5.213380 4.583508 6.352669 0.972432 2.489898 39 H 6.456345 4.491545 4.493568 2.327628 3.852557 40 H 6.947508 2.570585 2.608060 5.835945 5.082168 41 H 8.350643 5.191191 2.597330 4.752525 5.396524 42 H 5.819492 3.141940 5.825354 4.845635 2.128205 43 H 2.452851 6.813738 11.103344 6.151766 6.680146 44 H 8.044407 6.183177 6.756153 4.635472 3.129852 45 H 4.440709 8.713789 12.665937 7.041136 8.076625 46 H 4.896766 7.383266 10.108308 3.878843 5.884614 47 H 6.781885 10.856868 14.516520 8.491913 9.724534 48 H 7.107951 9.841369 12.363931 6.144508 8.017963 6 7 8 9 10 6 N 0.000000 7 N 5.128737 0.000000 8 N 6.977040 2.255001 0.000000 9 N 7.611965 10.690219 12.759017 0.000000 10 C 3.201965 2.981202 4.423804 10.330199 0.000000 11 C 2.490947 4.471818 5.864108 10.044599 1.558469 12 C 3.546707 2.429836 3.603242 10.344917 1.548969 13 C 4.651238 3.361894 4.202524 11.776978 1.536031 14 C 3.033982 5.406779 6.925941 10.125895 2.553598 15 C 1.297101 4.929663 6.486093 8.868927 2.546649 16 C 5.508859 4.202362 4.384160 12.882427 2.574553 17 C 5.474624 3.648190 4.514166 12.164874 2.548105 18 C 1.379164 6.025039 7.798671 6.864969 4.409792 19 C 6.841733 5.097190 4.855263 14.181120 3.864371 20 C 6.814168 4.638010 4.972130 13.521364 3.842374 21 C 6.045306 2.199915 1.323249 12.291633 3.533648 22 C 2.313953 6.501248 7.981571 7.766926 4.790922 23 C 7.380042 5.253970 5.111442 14.447224 4.328620 24 C 2.457776 6.734906 8.664305 5.389479 5.513586 25 C 6.438927 1.321936 1.355270 11.794781 4.084960 26 C 3.735788 7.970088 9.815228 4.831764 6.816724 27 C 2.840063 6.456500 8.560001 4.832805 5.542893 28 C 4.873356 8.815426 10.740462 3.509202 7.909203 29 C 4.222724 7.468966 9.602303 3.510193 6.836655 30 C 5.068971 8.593030 10.644354 2.595228 7.918864 31 C 6.470231 9.723274 11.790251 1.159907 9.240136 32 H 3.327753 4.961738 5.978095 10.939367 2.141034 33 H 2.958245 2.719629 4.199310 9.357985 2.164170 34 H 3.984450 3.304807 3.917194 10.987623 2.197616 35 H 2.806607 5.333232 7.109624 9.343531 2.828950 36 H 4.067816 5.511709 6.830689 11.088636 2.770944 37 H 3.275243 6.411636 7.883535 10.194031 3.500334 38 H 3.767269 1.994489 4.084695 9.645566 1.934833 39 H 5.244918 3.546445 4.833592 11.460772 2.712246 40 H 7.577516 5.918612 5.380279 15.024138 4.726070 41 H 7.553715 5.223291 5.576250 13.927943 4.711129 42 H 6.370268 3.227705 2.152409 12.887317 3.924273 43 H 3.356420 7.349209 8.728603 7.731821 5.807149 44 H 7.161118 2.101088 2.150114 11.994160 4.924055 45 H 4.090997 8.427675 10.125977 5.633785 7.124785 46 H 2.470217 5.641667 7.811906 5.650901 4.739288 47 H 5.836341 9.796585 11.662038 3.491277 8.897549 48 H 4.855119 7.552934 9.740864 3.492709 7.149187 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507427 2.898747 3.870190 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843078 4.491967 17 C 3.564828 3.640090 1.394835 3.625716 4.911128 18 C 3.672512 4.406934 5.888870 4.292923 2.217589 19 C 4.448665 4.387792 2.448884 4.865591 5.831358 20 C 4.742552 4.799641 2.438428 4.687738 6.166939 21 C 4.829150 2.528577 3.455768 6.032742 5.411963 22 C 3.915522 4.547902 6.180641 4.770628 2.436396 23 C 5.075026 5.074523 2.792690 5.195465 6.528464 24 C 4.940210 5.517310 7.019176 5.351678 3.585572 25 C 5.612378 3.474717 4.082225 6.531043 6.171322 26 C 6.159808 6.697076 8.324826 6.588104 4.722603 27 C 5.223600 5.702434 7.005775 5.439329 4.124992 28 C 7.353196 7.809717 9.421956 7.673080 5.972286 29 C 6.584905 6.972178 8.273893 6.707086 5.509737 30 C 7.536856 7.930419 9.400784 7.725809 6.302170 31 C 8.917546 9.253726 10.702344 9.039763 7.719358 32 H 1.093467 2.822026 2.633788 2.149959 2.110414 33 H 2.842457 1.091674 3.462272 4.182329 2.623353 34 H 2.745628 1.089025 2.864091 4.224506 3.068252 35 H 2.166967 4.188971 3.543391 1.090504 2.754195 36 H 2.171127 4.245856 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726416 38 H 3.224086 2.423407 2.714982 3.778762 3.754286 39 H 3.750658 3.881726 2.129997 3.627308 4.936295 40 H 5.162448 5.067567 3.424270 5.647796 6.474502 41 H 5.623025 5.708148 3.422477 5.388880 7.022419 42 H 4.986646 2.864443 3.751607 6.271705 5.565986 43 H 4.950511 5.418669 7.180143 5.814019 3.496090 44 H 6.467816 4.457815 4.880306 7.254507 7.021395 45 H 6.338993 6.915948 8.606223 6.862070 4.846496 46 H 4.579262 5.054776 6.143941 4.723268 3.723807 47 H 8.289087 8.735955 10.413621 8.629543 6.866356 48 H 7.051650 7.371371 8.509335 7.061003 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629241 6.795508 0.000000 19 C 1.383825 2.782930 7.990959 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507470 4.150142 6.834335 4.228057 4.783226 22 C 6.653980 7.279247 1.367493 8.009140 8.549082 23 C 2.365001 2.384211 8.634185 1.386009 1.384998 24 C 7.898608 7.768192 1.475717 9.252258 9.141077 25 C 4.679819 4.176698 7.309221 5.291833 4.839193 26 C 9.122430 9.132780 2.510165 10.487803 10.500061 27 C 8.070546 7.526630 2.483628 9.377276 8.904935 28 C 10.311097 10.121019 3.780564 11.669235 11.501241 29 C 9.388951 8.691861 3.763269 10.677506 10.058576 30 C 10.432006 9.925687 4.269777 11.756981 11.303116 31 C 11.779539 11.144941 5.705075 13.089526 12.511942 32 H 2.752648 3.847534 4.310251 3.981525 4.817568 33 H 4.137885 4.472833 3.614566 5.461302 5.724952 34 H 2.924113 4.162136 4.691538 4.203932 5.160128 35 H 4.569079 3.833401 4.108224 5.591194 4.990724 36 H 3.382828 3.002425 5.356059 4.169252 3.852665 37 H 4.562529 4.628522 4.322261 5.530368 5.582857 38 H 3.997695 2.875661 4.910830 5.046247 4.189731 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646179 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408179 4.635760 7.084766 4.055936 5.149427 43 H 7.571036 8.316345 2.212137 8.915887 9.573277 44 H 5.564357 4.715882 8.036178 6.059609 5.269568 45 H 9.261006 9.534272 2.740455 10.626890 10.874318 46 H 7.292807 6.555262 2.672248 8.557429 7.925264 47 H 11.250917 11.156299 4.655166 12.616686 12.534227 48 H 9.713906 8.762306 4.630496 10.948658 10.096771 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793996 8.842632 0.000000 24 C 7.836874 2.538236 9.782013 0.000000 25 C 2.090758 7.714244 5.337662 8.011741 0.000000 26 C 8.962155 3.032471 11.089381 1.400409 9.214374 27 C 7.904737 3.763394 9.719258 1.400180 7.717671 28 C 9.991515 4.412567 12.187458 2.421603 10.032053 29 C 9.051520 4.946520 10.949338 2.421763 8.671606 30 C 10.032826 5.208666 12.125512 2.794252 9.786968 31 C 11.264241 6.620029 13.397088 4.229573 10.866746 32 H 4.832403 4.221651 4.844489 5.693785 5.970319 33 H 3.239833 3.839522 6.111255 4.610064 3.884119 34 H 2.644987 4.512841 5.148838 5.949057 4.135966 35 H 6.342226 4.879190 5.738610 4.915910 6.512683 36 H 6.020582 5.792044 4.340030 6.411950 6.495228 37 H 6.910549 4.657969 5.956829 5.393577 7.551831 38 H 3.706189 5.655071 5.089518 5.584775 3.186863 39 H 4.601330 7.259736 3.369525 7.387646 4.190737 40 H 4.716438 8.514381 2.161245 9.971962 6.020289 41 H 5.589500 9.419022 2.144021 9.810771 5.315664 42 H 1.080335 6.930135 4.875674 8.206647 3.150129 43 H 7.622434 1.079864 9.812705 2.942944 8.518561 44 H 3.134926 8.552254 5.900738 8.602890 1.080376 45 H 9.178621 2.745580 11.343456 2.162023 9.655620 46 H 7.215212 4.024585 8.804359 2.146265 6.909273 47 H 10.891802 5.076198 13.183326 3.404404 10.994576 48 H 9.318721 5.884795 11.090326 3.404816 8.700666 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804440 6.147606 8.073928 7.526058 8.390387 33 H 5.750838 4.818686 6.824185 6.056596 6.956079 34 H 7.015370 6.353348 8.221909 7.662952 8.507978 35 H 6.210152 4.757962 7.160905 5.938402 7.045222 36 H 7.669203 6.419510 8.737485 7.657878 8.733900 37 H 6.493529 5.652981 7.607526 6.899634 7.786023 38 H 6.944140 5.172035 7.784593 6.247431 7.483162 39 H 8.780645 6.968200 9.661168 8.040804 9.333604 40 H 11.149543 10.204509 12.379694 11.531975 12.556082 41 H 11.192490 9.447363 12.120986 10.522447 11.817582 42 H 9.263648 8.440719 10.375365 9.645275 10.549513 43 H 2.930446 4.299415 4.259051 5.300299 5.283872 44 H 9.809139 8.158374 10.519474 8.993082 10.147532 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270103 3.313880 0.000000 34 H 9.872074 2.594753 1.778499 0.000000 35 H 8.294560 3.058488 4.278966 4.728824 0.000000 36 H 10.021411 2.493459 4.742648 4.532194 1.775994 37 H 9.104956 2.475119 4.897094 4.856680 1.774472 38 H 8.649693 4.034890 2.569638 3.478564 3.478435 39 H 10.483935 4.302101 4.508540 4.618767 3.515536 40 H 13.915315 4.512830 6.141361 4.679010 6.467933 41 H 12.962899 5.792886 6.572439 6.160337 5.545492 42 H 11.829270 4.755471 3.633469 2.541233 6.740817 43 H 6.623979 5.157245 4.670331 5.287194 5.937297 44 H 11.132013 6.907463 4.774194 5.187607 7.119972 45 H 4.583851 6.829573 6.007239 7.069156 6.643109 46 H 4.598122 5.586610 4.273049 5.818195 3.955021 47 H 2.675286 8.948481 7.739474 9.080391 8.161426 48 H 2.675750 8.057722 6.506862 8.166010 6.183234 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813985 0.000000 39 H 3.143454 4.684456 2.397746 0.000000 40 H 4.979166 6.186095 6.023266 4.948233 0.000000 41 H 4.515228 6.282294 4.737422 2.494679 4.297680 42 H 6.246852 7.042605 4.523119 5.258031 4.312491 43 H 6.830863 5.624801 6.643523 8.317706 9.353743 44 H 7.182731 8.308134 3.710946 4.566093 6.818830 45 H 7.950135 6.656945 7.497065 9.292692 11.200913 46 H 5.626346 5.096743 4.213070 5.940925 9.436928 47 H 9.706092 8.494183 8.831107 10.722191 13.289937 48 H 7.927382 7.346645 6.302211 8.005881 11.860380 41 42 43 44 45 41 H 0.000000 42 H 6.046232 0.000000 43 H 10.462235 7.600874 0.000000 44 H 5.546848 4.165933 9.359541 0.000000 45 H 11.636225 9.358104 2.296368 10.332048 0.000000 46 H 8.423847 7.820382 4.765315 7.320102 4.294493 47 H 13.174197 11.229089 4.716389 11.492134 2.455403 48 H 10.457886 10.006171 6.316237 8.898889 4.956615 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833511 0.0627594 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2714150601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2292869775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003094 -0.000002123 2 9 0.000000297 -0.000002076 -0.000000364 3 9 -0.000000345 0.000001738 0.000000280 4 8 -0.000000268 0.000001583 0.000000525 5 7 0.000000086 -0.000000906 0.000002788 6 7 -0.000000048 -0.000000450 -0.000001367 7 7 0.000000056 0.000000533 0.000003646 8 7 0.000000175 -0.000000801 0.000005003 9 7 -0.000000405 0.000001764 -0.000000316 10 6 -0.000000007 0.000000132 0.000000203 11 6 0.000000082 -0.000000391 -0.000001587 12 6 0.000000281 -0.000001185 0.000001261 13 6 -0.000000180 0.000000623 0.000000038 14 6 -0.000000241 0.000001036 -0.000002846 15 6 0.000000247 -0.000001021 -0.000001679 16 6 0.000000194 -0.000000513 -0.000000088 17 6 -0.000000304 0.000002211 0.000000557 18 6 0.000000068 -0.000001368 -0.000001591 19 6 -0.000000055 -0.000000177 -0.000000098 20 6 -0.000000415 0.000002546 0.000000521 21 6 0.000000448 -0.000001460 0.000003800 22 6 0.000000491 -0.000002945 -0.000001833 23 6 -0.000000112 0.000001417 0.000000307 24 6 0.000000144 -0.000000726 -0.000001331 25 6 -0.000000057 0.000000509 0.000005187 26 6 0.000000319 -0.000001543 -0.000001756 27 6 -0.000000180 0.000000925 -0.000000812 28 6 0.000000049 -0.000000958 -0.000001505 29 6 -0.000000234 0.000001439 -0.000000341 30 6 -0.000000108 0.000000609 -0.000000822 31 6 -0.000000050 0.000001271 -0.000000608 32 1 0.000000228 -0.000001297 -0.000001996 33 1 0.000000211 -0.000001294 0.000001487 34 1 0.000000351 -0.000002351 0.000000937 35 1 -0.000000362 0.000001973 -0.000002451 36 1 -0.000000297 0.000001570 -0.000002793 37 1 -0.000000163 0.000000630 -0.000004047 38 1 -0.000000198 0.000001639 0.000001729 39 1 -0.000000489 0.000003021 0.000000672 40 1 0.000000183 -0.000001107 -0.000000238 41 1 -0.000000611 0.000003792 0.000000755 42 1 0.000000396 -0.000002593 0.000003374 43 1 0.000000636 -0.000003937 -0.000002064 44 1 -0.000000153 0.000001445 0.000005929 45 1 0.000000385 -0.000002797 -0.000002248 46 1 -0.000000239 0.000001516 -0.000000353 47 1 0.000000230 -0.000001635 -0.000001809 48 1 -0.000000435 0.000002704 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000001627 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 0.000000058 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -9.09D-13 DEPred=-3.98D-11 R= 2.28D-02 Trust test= 2.28D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00281 0.00321 0.00459 0.00530 0.00598 Eigenvalues --- 0.00715 0.01099 0.01328 0.01502 0.01643 Eigenvalues --- 0.01861 0.01947 0.02015 0.02100 0.02131 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02224 0.02232 0.02252 0.02259 0.02280 Eigenvalues --- 0.02286 0.02293 0.02325 0.02453 0.02517 Eigenvalues --- 0.02560 0.02783 0.03808 0.04142 0.04923 Eigenvalues --- 0.05014 0.05387 0.05507 0.05619 0.05652 Eigenvalues --- 0.05745 0.06018 0.06609 0.07098 0.07551 Eigenvalues --- 0.07956 0.08710 0.09157 0.09356 0.12703 Eigenvalues --- 0.14622 0.15368 0.15425 0.15929 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16042 0.16178 0.16196 0.16451 0.17322 Eigenvalues --- 0.18326 0.19961 0.22033 0.22139 0.22645 Eigenvalues --- 0.23071 0.23127 0.23331 0.24097 0.24279 Eigenvalues --- 0.24611 0.24922 0.24974 0.25254 0.25353 Eigenvalues --- 0.25944 0.26130 0.26788 0.27824 0.28519 Eigenvalues --- 0.29374 0.29877 0.31251 0.31402 0.32283 Eigenvalues --- 0.33175 0.33810 0.34394 0.34528 0.34540 Eigenvalues --- 0.34656 0.34758 0.34871 0.35365 0.35461 Eigenvalues --- 0.35501 0.35540 0.35628 0.35686 0.35735 Eigenvalues --- 0.35796 0.36077 0.36264 0.36379 0.36640 Eigenvalues --- 0.36913 0.40935 0.42195 0.42853 0.43212 Eigenvalues --- 0.43651 0.44323 0.45100 0.46109 0.46765 Eigenvalues --- 0.46981 0.47679 0.47728 0.47963 0.48546 Eigenvalues --- 0.48957 0.49459 0.49860 0.50922 0.52415 Eigenvalues --- 0.52688 0.53672 0.55259 0.56536 0.61402 Eigenvalues --- 0.65943 0.66230 1.29435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.23448440D-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= 2.81098918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89810 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 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2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D3 -0.00540 0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84102 -0.00000 0.00000 -0.00000 -0.00000 -2.84102 D6 -0.75540 0.00000 0.00000 -0.00000 -0.00000 -0.75540 D7 1.35833 0.00000 0.00000 -0.00000 -0.00000 1.35833 D8 3.03714 -0.00000 0.00000 0.00000 0.00000 3.03714 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02876 -0.00000 0.00000 -0.00000 -0.00000 -1.02876 D11 1.05700 0.00000 0.00000 -0.00000 -0.00000 1.05700 D12 3.12069 0.00000 0.00000 -0.00000 -0.00000 3.12069 D13 1.97175 -0.00000 0.00000 0.00000 0.00000 1.97175 D14 -2.22568 0.00000 0.00000 0.00000 0.00000 -2.22567 D15 -0.16199 0.00000 0.00000 0.00000 0.00000 -0.16198 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 0.00000 0.00000 -0.00000 -0.00000 -3.02863 D19 0.11914 -0.00000 0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00197 D23 -3.12645 -0.00000 0.00000 -0.00000 -0.00000 -3.12645 D24 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 -0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00000 -0.00000 -0.91780 D31 1.25301 -0.00000 0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 0.00000 0.00000 -0.00000 -0.00000 -2.98440 D33 -2.98849 -0.00000 0.00000 -0.00000 -0.00000 -2.98849 D34 -0.81768 -0.00000 0.00000 -0.00000 -0.00000 -0.81768 D35 1.22810 -0.00000 0.00000 -0.00000 -0.00000 1.22810 D36 1.17815 0.00000 0.00000 -0.00000 -0.00000 1.17815 D37 -2.93423 0.00000 0.00000 -0.00000 -0.00000 -2.93423 D38 -0.88845 0.00000 0.00000 -0.00000 -0.00000 -0.88845 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23164 D40 -0.85245 0.00000 0.00000 0.00000 0.00000 -0.85245 D41 -2.95949 -0.00000 0.00000 0.00000 0.00000 -2.95949 D42 -2.99693 0.00000 0.00000 0.00000 0.00000 -2.99693 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20509 -0.00000 0.00000 0.00000 0.00000 1.20509 D48 -3.06856 0.00000 0.00000 0.00000 0.00000 -3.06856 D49 0.06724 0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 -0.00000 0.00000 0.00000 0.00000 1.15202 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 -0.00000 0.00000 0.00000 0.00000 -0.96662 D53 2.16918 0.00000 0.00000 0.00000 0.00000 2.16918 D54 1.11849 0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07165 -0.00000 0.00000 -0.00000 -0.00000 -1.07165 D58 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93039 D64 -1.22088 -0.00000 0.00000 -0.00001 -0.00001 -1.22089 D65 -2.17147 -0.00000 0.00000 -0.00001 -0.00001 -2.17148 D66 0.96043 -0.00000 0.00000 -0.00001 -0.00001 0.96042 D67 -0.10444 -0.00000 0.00000 -0.00001 -0.00001 -0.10445 D68 3.02747 -0.00000 0.00000 -0.00001 -0.00001 3.02746 D69 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D74 0.01570 -0.00000 0.00000 0.00000 0.00000 0.01571 D75 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92711 0.00000 0.00000 0.00001 0.00001 -2.92710 D90 0.21615 0.00000 0.00000 0.00001 0.00001 0.21616 D91 0.22934 0.00000 0.00000 0.00001 0.00001 0.22936 D92 -2.91058 0.00000 0.00000 0.00001 0.00001 -2.91057 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000011 0.000004 NO Predicted change in Energy=-5.835472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705599 2.595680 2 9 0 -3.549858 -0.990111 1.769179 3 9 0 -6.992518 -0.954733 -1.395863 4 8 0 -0.814892 0.233559 -1.268224 5 7 0 -2.115176 2.018400 0.699871 6 7 0 1.554669 -1.054383 0.250365 7 7 0 -1.846321 2.725097 -0.422585 8 7 0 -3.654739 3.571716 0.625217 9 7 0 8.629436 0.996729 -1.668652 10 6 0 -1.513360 -0.223602 -0.136430 11 6 0 -0.879291 -1.582904 0.286749 12 6 0 -1.363327 0.816510 1.001535 13 6 0 -2.998600 -0.432838 -0.467600 14 6 0 -0.818275 -2.562448 -0.889767 15 6 0 0.488371 -1.411275 0.896978 16 6 0 -3.943182 -0.800817 0.488957 17 6 0 -3.470807 -0.251733 -1.767518 18 6 0 2.657442 -0.985999 1.075778 19 6 0 -5.286574 -0.982288 0.210861 20 6 0 -4.810228 -0.423491 -2.099729 21 6 0 -3.199223 2.529249 1.301052 22 6 0 2.415492 -1.303244 2.383774 23 6 0 -5.696066 -0.785833 -1.098620 24 6 0 3.952177 -0.574309 0.499658 25 6 0 -2.796536 3.644120 -0.421207 26 6 0 5.150535 -0.725521 1.208334 27 6 0 3.987662 -0.017225 -0.784437 28 6 0 6.355395 -0.321138 0.656531 29 6 0 5.187258 0.388649 -1.347561 30 6 0 6.376799 0.239232 -0.626043 31 6 0 7.622598 0.657923 -1.202956 32 1 0 -1.531826 -1.999900 1.058748 33 1 0 -0.308619 1.079661 1.102012 34 1 0 -1.729293 0.428588 1.951041 35 1 0 -0.158135 -2.178186 -1.668070 36 1 0 -1.813838 -2.714027 -1.313556 37 1 0 -0.436559 -3.528321 -0.550767 38 1 0 -1.009699 1.181032 -1.368058 39 1 0 -2.757256 0.025009 -2.533760 40 1 0 -5.983817 -1.264628 0.989187 41 1 0 -5.164386 -0.280487 -3.113258 42 1 0 -3.607889 2.119713 2.213410 43 1 0 3.100205 -1.310151 3.218775 44 1 0 -2.865048 4.390449 -1.199352 45 1 0 5.151557 -1.173650 2.195719 46 1 0 3.060926 0.095254 -1.334410 47 1 0 7.278846 -0.442932 1.210984 48 1 0 5.206564 0.821698 -2.341196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601472 4.266524 6.292170 0.000000 5 N 5.072936 3.500411 6.084414 2.958006 0.000000 6 N 2.560173 5.326079 8.704850 3.095113 4.807475 7 N 5.961471 4.637740 6.400920 2.826077 1.353370 8 N 7.157624 4.704245 5.976143 4.774217 2.188291 9 N 9.348759 12.810207 15.745732 9.483570 11.049905 10 C 3.851425 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371604 2.391992 3.829814 12 C 3.662665 2.938379 6.369664 2.406745 1.449421 13 C 5.013804 2.370152 4.133453 2.419435 2.855170 14 C 3.921308 4.123564 6.400169 2.821506 5.019270 15 C 1.745436 4.152759 7.837682 3.015306 4.310450 16 C 5.233191 1.352592 3.588132 3.734142 3.366612 17 C 6.249757 3.613817 3.610372 2.745667 3.616524 18 C 2.534640 6.245911 9.961513 4.363344 5.652045 19 C 6.540929 2.333366 2.343623 4.864352 4.393293 20 C 7.397926 4.108289 2.353728 4.133501 4.589542 21 C 5.940825 3.567630 5.813826 4.190037 1.340725 22 C 1.715844 6.005096 10.144839 5.112165 5.864793 23 C 7.495839 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620046 11.114139 5.148107 6.601136 25 C 7.097689 5.180867 6.301244 4.034387 2.089026 26 C 4.706724 8.722465 12.421277 6.529892 7.783199 27 C 4.968613 8.017586 11.037080 4.833370 6.602392 28 C 6.080644 9.989973 13.519636 7.444823 8.787827 29 C 6.287030 9.378286 12.253732 6.004677 7.757165 30 C 6.760104 10.285276 13.444583 7.220308 8.777080 31 C 8.191296 11.677902 14.705084 8.448407 10.014784 32 H 2.775941 2.365764 6.077553 3.304109 4.076252 33 H 3.336587 3.903165 7.419747 2.567143 2.075234 34 H 3.342439 2.315219 6.388809 3.352288 2.059572 35 H 4.387223 4.972926 6.948361 2.531347 5.200816 36 H 4.788410 3.935595 5.469975 3.112589 5.151753 37 H 3.828395 4.638673 7.093528 3.848326 5.928572 38 H 5.213373 4.583506 6.352669 0.972432 2.489899 39 H 6.456340 4.491545 4.493568 2.327628 3.852563 40 H 6.947510 2.570584 2.608060 5.835945 5.082161 41 H 8.350640 5.191191 2.597329 4.752525 5.396529 42 H 5.819483 3.141929 5.825358 4.845636 2.128205 43 H 2.452852 6.813743 11.103345 6.151763 6.680145 44 H 8.044398 6.183168 6.756153 4.635475 3.129852 45 H 4.440708 8.713797 12.665937 7.041140 8.076643 46 H 4.896766 7.383275 10.108313 3.878849 5.884626 47 H 6.781884 10.856878 14.516522 8.491919 9.724558 48 H 7.107951 9.841380 12.363938 6.144518 8.017983 6 7 8 9 10 6 N 0.000000 7 N 5.128748 0.000000 8 N 6.977051 2.255001 0.000000 9 N 7.611965 10.690249 12.759050 0.000000 10 C 3.201969 2.981203 4.423805 10.330209 0.000000 11 C 2.490947 4.471819 5.864109 10.044599 1.558469 12 C 3.546716 2.429836 3.603241 10.344935 1.548969 13 C 4.651241 3.361893 4.202526 11.776986 1.536031 14 C 3.033978 5.406780 6.925942 10.125889 2.553598 15 C 1.297101 4.929665 6.486094 8.868927 2.546649 16 C 5.508864 4.202357 4.384155 12.882436 2.574553 17 C 5.474624 3.648193 4.514175 12.164880 2.548105 18 C 1.379164 6.025048 7.798680 6.864969 4.409794 19 C 6.841737 5.097185 4.855258 14.181128 3.864371 20 C 6.814168 4.638013 4.972139 13.521369 3.842374 21 C 6.045316 2.199915 1.323249 12.291661 3.533649 22 C 2.313953 6.501247 7.981570 7.766925 4.790921 23 C 7.380043 5.253969 5.111444 14.447231 4.328620 24 C 2.457776 6.734923 8.664321 5.389478 5.513592 25 C 6.438938 1.321936 1.355270 11.794814 4.084961 26 C 3.735787 7.970109 9.815249 4.831764 6.816729 27 C 2.840065 6.456518 8.560019 4.832804 5.542901 28 C 4.873356 8.815451 10.740488 3.509203 7.909210 29 C 4.222726 7.468989 9.602327 3.510192 6.836663 30 C 5.068972 8.593056 10.644381 2.595228 7.918872 31 C 6.470232 9.723303 11.790282 1.159907 9.240146 32 H 3.327752 4.961739 5.978095 10.939366 2.141034 33 H 2.958258 2.719629 4.199308 9.358007 2.164170 34 H 3.984459 3.304806 3.917194 10.987640 2.197616 35 H 2.806604 5.333234 7.109626 9.343527 2.828949 36 H 4.067813 5.511710 6.830690 11.088632 2.770944 37 H 3.275236 6.411637 7.883536 10.194018 3.500334 38 H 3.767275 1.994490 4.084697 9.645582 1.934833 39 H 5.244916 3.546454 4.833606 11.460777 2.712246 40 H 7.577521 5.918604 5.380270 15.024147 4.726070 41 H 7.553713 5.223296 5.576263 13.927947 4.711129 42 H 6.370277 3.227705 2.152409 12.887343 3.924274 43 H 3.356420 7.349207 8.728599 7.731819 5.807148 44 H 7.161130 2.101088 2.150113 11.994196 4.924056 45 H 4.090994 8.427695 10.125998 5.633785 7.124790 46 H 2.470221 5.641681 7.811919 5.650900 4.739295 47 H 5.836340 9.796612 11.662066 3.491278 8.897556 48 H 4.855122 7.552958 9.740887 3.492708 7.149197 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910429 3.076894 0.000000 15 C 1.507427 2.898748 3.870190 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843080 4.491970 17 C 3.564826 3.640092 1.394835 3.625711 4.911127 18 C 3.672512 4.406942 5.888872 4.292921 2.217589 19 C 4.448667 4.387790 2.448884 4.865592 5.831361 20 C 4.742550 4.799642 2.438428 4.687733 6.166938 21 C 4.829150 2.528577 3.455769 6.032742 5.411963 22 C 3.915522 4.547902 6.180641 4.770629 2.436396 23 C 5.075027 5.074523 2.792690 5.195463 6.528465 24 C 4.940210 5.517322 7.019181 5.351673 3.585572 25 C 5.612379 3.474717 4.082226 6.531045 6.171324 26 C 6.159807 6.697090 8.324831 6.588096 4.722602 27 C 5.223602 5.702447 7.005782 5.439328 4.124993 28 C 7.353195 7.809734 9.421962 7.673073 5.972285 29 C 6.584907 6.972193 8.273901 6.707084 5.509739 30 C 7.536857 7.930436 9.400792 7.725804 6.302170 31 C 8.917547 9.253744 10.702353 9.039757 7.719359 32 H 1.093467 2.822026 2.633790 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182331 2.623355 34 H 2.745628 1.089025 2.864091 4.224505 3.068253 35 H 2.166967 4.188971 3.543389 1.090504 2.754196 36 H 2.171127 4.245856 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726416 38 H 3.224087 2.423407 2.714982 3.778763 3.754285 39 H 3.750654 3.881729 2.129997 3.627299 4.936291 40 H 5.162451 5.067565 3.424270 5.647798 6.474506 41 H 5.623022 5.708150 3.422477 5.388872 7.022417 42 H 4.986646 2.864444 3.751609 6.271705 5.565987 43 H 4.950511 5.418667 7.180143 5.814021 3.496090 44 H 6.467818 4.457815 4.880307 7.254509 7.021397 45 H 6.338989 6.915962 8.606226 6.862060 4.846494 46 H 4.579266 5.054786 6.143948 4.723271 3.723810 47 H 8.289085 8.735972 10.413627 8.629534 6.866355 48 H 7.051654 7.371386 8.509343 7.061003 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629245 6.795507 0.000000 19 C 1.383825 2.782930 7.990963 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507465 4.150149 6.834343 4.228054 4.783233 22 C 6.653983 7.279245 1.367493 8.009143 8.549081 23 C 2.365001 2.384211 8.634187 1.386009 1.384998 24 C 7.898614 7.768194 1.475717 9.252263 9.141078 25 C 4.679814 4.176705 7.309230 5.291828 4.839199 26 C 9.122436 9.132782 2.510165 10.487808 10.500062 27 C 8.070554 7.526633 2.483628 9.377282 8.904938 28 C 10.311104 10.121022 3.780564 11.669241 11.501243 29 C 9.388959 8.691867 3.763269 10.677514 10.058581 30 C 10.432015 9.925692 4.269777 11.756989 11.303120 31 C 11.779548 11.144947 5.705075 13.089534 12.511948 32 H 2.752653 3.847534 4.310250 3.981530 4.817568 33 H 4.137883 4.472834 3.614576 5.461302 5.724954 34 H 2.924112 4.162137 4.691545 4.203932 5.160130 35 H 4.569079 3.833393 4.108223 5.591193 4.990716 36 H 3.382829 3.002419 5.356057 4.169252 3.852659 37 H 4.562532 4.628517 4.322256 5.530371 5.582852 38 H 3.997694 2.875663 4.910833 5.046246 4.189733 39 H 3.350407 1.082991 6.585580 3.865882 2.145747 40 H 2.151637 3.865306 8.646184 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408175 4.635767 7.084774 4.055934 5.149435 43 H 7.571038 8.316343 2.212137 8.915890 9.573275 44 H 5.564351 4.715889 8.036188 6.059603 5.269575 45 H 9.261011 9.534272 2.740454 10.626893 10.874317 46 H 7.292814 6.555267 2.672249 8.557436 7.925268 47 H 11.250924 11.156302 4.655166 12.616692 12.534229 48 H 9.713916 8.762313 4.630496 10.948666 10.096778 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836889 2.538235 9.782016 0.000000 25 C 2.090758 7.714244 5.337662 8.011758 0.000000 26 C 8.962175 3.032471 11.089383 1.400410 9.214396 27 C 7.904753 3.763393 9.719263 1.400180 7.717689 28 C 9.991539 4.412566 12.187462 2.421603 10.032080 29 C 9.051540 4.946519 10.949344 2.421763 8.671631 30 C 10.032849 5.208665 12.125517 2.794252 9.786996 31 C 11.264268 6.620028 13.397095 4.229572 10.866778 32 H 4.832403 4.221651 4.844491 5.693784 5.970320 33 H 3.239832 3.839522 6.111255 4.610080 3.884118 34 H 2.644987 4.512842 5.148838 5.949069 4.135965 35 H 6.342227 4.879192 5.738606 4.915907 6.512685 36 H 6.020582 5.792045 4.340027 6.411947 6.495230 37 H 6.910549 4.657970 5.956828 5.393569 7.551833 38 H 3.706191 5.655069 5.089518 5.584783 3.186866 39 H 4.601340 7.259732 3.369525 7.387645 4.190750 40 H 4.716431 8.514385 2.161245 9.971968 6.020280 41 H 5.589510 9.419020 2.144021 9.810771 5.315675 42 H 1.080335 6.930135 4.875677 8.206662 3.150129 43 H 7.622430 1.079864 9.812706 2.942943 8.518557 44 H 3.134926 8.552253 5.900738 8.602908 1.080376 45 H 9.178639 2.745581 11.343457 2.162023 9.655641 46 H 7.215224 4.024584 8.804364 2.146265 6.909287 47 H 10.891827 5.076198 13.183330 3.404404 10.994606 48 H 9.318742 5.884794 11.090333 3.404816 8.700691 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804437 6.147608 8.073926 7.526060 8.390386 33 H 5.750856 4.818702 6.824206 6.056614 6.956099 34 H 7.015384 6.353359 8.221924 7.662966 8.507993 35 H 6.210146 4.757962 7.160899 5.938400 7.045218 36 H 7.669196 6.419510 8.737478 7.657878 8.733896 37 H 6.493515 5.652975 7.607512 6.899627 7.786011 38 H 6.944150 5.172045 7.784606 6.247445 7.483176 39 H 8.780645 6.968202 9.661169 8.040809 9.333608 40 H 11.149549 10.204516 12.379701 11.531983 12.556090 41 H 11.192489 9.447365 12.120987 10.522451 11.817585 42 H 9.263666 8.440734 10.375387 9.645294 10.549535 43 H 2.930446 4.299412 4.259050 5.300296 5.283870 44 H 9.809163 8.158394 10.519502 8.993108 10.147562 45 H 1.084319 3.401955 2.131925 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270124 3.313881 0.000000 34 H 9.872090 2.594752 1.778499 0.000000 35 H 8.294556 3.058488 4.278968 4.728824 0.000000 36 H 10.021407 2.493458 4.742649 4.532193 1.775994 37 H 9.104944 2.475119 4.897096 4.856679 1.774472 38 H 8.649708 4.034890 2.569638 3.478564 3.478436 39 H 10.483940 4.302099 4.508542 4.618769 3.515525 40 H 13.915323 4.512836 6.141359 4.679008 6.467934 41 H 12.962903 5.792885 6.572441 6.160339 5.545482 42 H 11.829295 4.755470 3.633468 2.541232 6.740818 43 H 6.623976 5.157246 4.670329 5.287194 5.937299 44 H 11.132048 6.907465 4.774194 5.187606 7.119975 45 H 4.583851 6.829568 6.007257 7.069168 6.643101 46 H 4.598122 5.586613 4.273061 5.818204 3.955024 47 H 2.675286 8.948478 7.739495 9.080407 8.161418 48 H 2.675749 8.057725 6.506879 8.166024 6.183235 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143446 4.684447 2.397750 0.000000 40 H 4.979167 6.186100 6.023264 4.948233 0.000000 41 H 4.515221 6.282287 4.737424 2.494679 4.297680 42 H 6.246851 7.042605 4.523121 5.258040 4.312485 43 H 6.830864 5.624804 6.643519 8.317702 9.353747 44 H 7.182734 8.308137 3.710949 4.566107 6.818821 45 H 7.950126 6.656929 7.497074 9.292690 11.200918 46 H 5.626350 5.096744 4.213079 5.940927 9.436936 47 H 9.706084 8.494167 8.831120 10.722193 13.289943 48 H 7.927385 7.346641 6.302225 8.005886 11.860389 41 42 43 44 45 41 H 0.000000 42 H 6.046242 0.000000 43 H 10.462233 7.600872 0.000000 44 H 5.546859 4.165933 9.359537 0.000000 45 H 11.636222 9.358122 2.296372 10.332070 0.000000 46 H 8.423850 7.820393 4.765312 7.320117 4.294493 47 H 13.174198 11.229113 4.716389 11.492166 2.455403 48 H 10.457892 10.006190 6.316233 8.898916 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833515 0.0627593 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2709336231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2288055440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1993 882. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000491 -0.000003191 -0.000002065 2 9 0.000000332 -0.000002082 -0.000000425 3 9 -0.000000289 0.000001774 0.000000309 4 8 -0.000000234 0.000001494 0.000000531 5 7 0.000000180 -0.000000738 0.000002937 6 7 0.000000058 -0.000000254 -0.000001445 7 7 -0.000000083 0.000000492 0.000003727 8 7 0.000000154 -0.000000709 0.000005140 9 7 -0.000000321 0.000001751 -0.000000316 10 6 -0.000000039 0.000000163 0.000000123 11 6 0.000000014 -0.000000338 -0.000001656 12 6 0.000000193 -0.000001177 0.000001355 13 6 -0.000000087 0.000000574 0.000000189 14 6 -0.000000201 0.000001048 -0.000002795 15 6 0.000000162 -0.000001147 -0.000001680 16 6 0.000000094 -0.000000557 -0.000000072 17 6 -0.000000335 0.000002157 0.000000469 18 6 0.000000206 -0.000001358 -0.000001588 19 6 0.000000039 -0.000000201 -0.000000052 20 6 -0.000000409 0.000002591 0.000000514 21 6 0.000000333 -0.000001583 0.000003770 22 6 0.000000437 -0.000002963 -0.000001926 23 6 -0.000000219 0.000001389 0.000000249 24 6 0.000000099 -0.000000698 -0.000001333 25 6 0.000000055 0.000000503 0.000004946 26 6 0.000000163 -0.000001566 -0.000001747 27 6 -0.000000157 0.000000800 -0.000000626 28 6 0.000000106 -0.000000979 -0.000001385 29 6 -0.000000313 0.000001488 -0.000000484 30 6 -0.000000190 0.000000578 -0.000000805 31 6 -0.000000022 0.000001368 -0.000000676 32 1 0.000000156 -0.000001273 -0.000001980 33 1 0.000000255 -0.000001357 0.000001452 34 1 0.000000395 -0.000002338 0.000000970 35 1 -0.000000356 0.000001973 -0.000002464 36 1 -0.000000298 0.000001578 -0.000002790 37 1 -0.000000163 0.000000639 -0.000004030 38 1 -0.000000244 0.000001625 0.000001716 39 1 -0.000000474 0.000003082 0.000000667 40 1 0.000000175 -0.000001109 -0.000000262 41 1 -0.000000595 0.000003807 0.000000770 42 1 0.000000486 -0.000002599 0.000003325 43 1 0.000000586 -0.000003954 -0.000002065 44 1 -0.000000157 0.000001469 0.000005898 45 1 0.000000407 -0.000002716 -0.000002291 46 1 -0.000000238 0.000001485 -0.000000377 47 1 0.000000253 -0.000001589 -0.000001803 48 1 -0.000000406 0.000002648 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001626 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 0.000000041 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -4.82D-11 DEPred=-5.84D-12 R= 8.26D+00 Trust test= 8.26D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00281 0.00321 0.00459 0.00530 0.00598 Eigenvalues --- 0.00715 0.01099 0.01328 0.01502 0.01643 Eigenvalues --- 0.01861 0.01947 0.02015 0.02100 0.02131 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02224 0.02232 0.02252 0.02259 0.02280 Eigenvalues --- 0.02286 0.02293 0.02325 0.02453 0.02517 Eigenvalues --- 0.02560 0.02783 0.03808 0.04142 0.04923 Eigenvalues --- 0.05014 0.05387 0.05507 0.05619 0.05652 Eigenvalues --- 0.05745 0.06018 0.06609 0.07098 0.07551 Eigenvalues --- 0.07956 0.08710 0.09157 0.09356 0.12703 Eigenvalues --- 0.14622 0.15368 0.15425 0.15929 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16019 Eigenvalues --- 0.16042 0.16178 0.16196 0.16451 0.17322 Eigenvalues --- 0.18326 0.19961 0.22033 0.22139 0.22645 Eigenvalues --- 0.23071 0.23127 0.23331 0.24097 0.24279 Eigenvalues --- 0.24611 0.24922 0.24974 0.25254 0.25353 Eigenvalues --- 0.25944 0.26130 0.26788 0.27824 0.28519 Eigenvalues --- 0.29374 0.29877 0.31251 0.31402 0.32283 Eigenvalues --- 0.33175 0.33810 0.34394 0.34528 0.34540 Eigenvalues --- 0.34656 0.34758 0.34871 0.35365 0.35461 Eigenvalues --- 0.35501 0.35540 0.35628 0.35686 0.35735 Eigenvalues --- 0.35796 0.36077 0.36264 0.36379 0.36640 Eigenvalues --- 0.36913 0.40935 0.42195 0.42853 0.43212 Eigenvalues --- 0.43651 0.44323 0.45100 0.46109 0.46765 Eigenvalues --- 0.46981 0.47679 0.47728 0.47963 0.48546 Eigenvalues --- 0.48957 0.49459 0.49860 0.50922 0.52415 Eigenvalues --- 0.52688 0.53672 0.55259 0.56536 0.61402 Eigenvalues --- 0.65943 0.66230 1.29435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.11448856D-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= 2.81098928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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-0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.315635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705598 2.595668 2 9 0 -3.549843 -0.990138 1.769172 3 9 0 -6.992521 -0.954743 -1.395852 4 8 0 -0.814899 0.233580 -1.268230 5 7 0 -2.115190 2.018404 0.699881 6 7 0 1.554674 -1.054366 0.250360 7 7 0 -1.846355 2.725101 -0.422579 8 7 0 -3.654770 3.571704 0.625243 9 7 0 8.629465 0.996668 -1.668650 10 6 0 -1.513361 -0.223589 -0.136436 11 6 0 -0.879286 -1.582891 0.286733 12 6 0 -1.363330 0.816517 1.001534 13 6 0 -2.998601 -0.432831 -0.467602 14 6 0 -0.818264 -2.562426 -0.889789 15 6 0 0.488374 -1.411262 0.896967 16 6 0 -3.943176 -0.800830 0.488955 17 6 0 -3.470817 -0.251711 -1.767515 18 6 0 2.657446 -0.985988 1.075776 19 6 0 -5.286568 -0.982308 0.210863 20 6 0 -4.810238 -0.423473 -2.099721 21 6 0 -3.199235 2.529241 1.301074 22 6 0 2.415490 -1.303242 2.383769 23 6 0 -5.696069 -0.785837 -1.098613 24 6 0 3.952184 -0.574305 0.499661 25 6 0 -2.796580 3.644114 -0.421191 26 6 0 5.150532 -0.725471 1.208362 27 6 0 3.987684 -0.017278 -0.784459 28 6 0 6.355398 -0.321102 0.656559 29 6 0 5.187285 0.388581 -1.347584 30 6 0 6.376816 0.239208 -0.626041 31 6 0 7.622621 0.657880 -1.202955 32 1 0 -1.531821 -1.999896 1.058728 33 1 0 -0.308623 1.079674 1.102006 34 1 0 -1.729287 0.428588 1.951041 35 1 0 -0.158123 -2.178157 -1.668088 36 1 0 -1.813825 -2.714005 -1.313583 37 1 0 -0.436547 -3.528300 -0.550795 38 1 0 -1.009716 1.181052 -1.368061 39 1 0 -2.757272 0.025049 -2.533757 40 1 0 -5.983805 -1.264666 0.989188 41 1 0 -5.164403 -0.280456 -3.113247 42 1 0 -3.607885 2.119702 2.213437 43 1 0 3.100200 -1.310159 3.218773 44 1 0 -2.865109 4.390442 -1.199337 45 1 0 5.151545 -1.173551 2.195768 46 1 0 3.060956 0.095167 -1.334452 47 1 0 7.278840 -0.442861 1.211033 48 1 0 5.206602 0.821584 -2.341238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447289 0.000000 3 F 8.752894 4.676608 0.000000 4 O 4.601477 4.266523 6.292171 0.000000 5 N 5.072937 3.500420 6.084411 2.958008 0.000000 6 N 2.560173 5.326069 8.704854 3.095125 4.807482 7 N 5.961479 4.637742 6.400901 2.826076 1.353370 8 N 7.157621 4.704252 5.976130 4.774220 2.188291 9 N 9.348762 12.810214 15.745757 9.483599 11.049955 10 C 3.851425 2.892438 5.669383 1.406347 2.467419 11 C 2.834922 3.111408 6.371601 2.391991 3.829813 12 C 3.662665 2.938386 6.369664 2.406745 1.449421 13 C 5.013800 2.370151 4.133453 2.419435 2.855168 14 C 3.921307 4.123553 6.400172 2.821503 5.019270 15 C 1.745436 4.152745 7.837679 3.015311 4.310452 16 C 5.233177 1.352592 3.588132 3.734143 3.366616 17 C 6.249756 3.613817 3.610372 2.745668 3.616516 18 C 2.534641 6.245899 9.961515 4.363357 5.652054 19 C 6.540914 2.333366 2.343623 4.864352 4.393296 20 C 7.397923 4.108289 2.353728 4.133502 4.589534 21 C 5.940819 3.567642 5.813826 4.190041 1.340725 22 C 1.715843 6.005078 10.144834 5.112174 5.864799 23 C 7.495829 3.587787 1.340772 4.989369 4.890914 24 C 3.982048 7.620039 11.114147 5.148125 6.601155 25 C 7.097694 5.180868 6.301220 4.034387 2.089026 26 C 4.706722 8.722448 12.421282 6.529905 7.783194 27 C 4.968617 8.017594 11.037099 4.833401 6.602449 28 C 6.080643 9.989961 13.519646 7.444839 8.787833 29 C 6.287033 9.378296 12.253755 6.004709 7.757226 30 C 6.760106 10.285276 13.444601 7.220332 8.777116 31 C 8.191299 11.677905 14.705106 8.448434 10.014828 32 H 2.775939 2.365747 6.077545 3.304108 4.076251 33 H 3.336596 3.903171 7.419747 2.567140 2.075235 34 H 3.342430 2.315229 6.388813 3.352289 2.059572 35 H 4.387222 4.972918 6.948370 2.531347 5.200818 36 H 4.788409 3.935588 5.469978 3.112582 5.151752 37 H 3.828394 4.638656 7.093526 3.848325 5.928571 38 H 5.213381 4.583508 6.352664 0.972432 2.489902 39 H 6.456346 4.491545 4.493568 2.327629 3.852551 40 H 6.947491 2.570585 2.608060 5.835946 5.082168 41 H 8.350639 5.191191 2.597330 4.752526 5.396518 42 H 5.819468 3.141950 5.825371 4.845641 2.128204 43 H 2.452850 6.813724 11.103337 6.151774 6.680152 44 H 8.044406 6.183167 6.756120 4.635473 3.129852 45 H 4.440704 8.713770 12.665937 7.041147 8.076614 46 H 4.896772 7.383294 10.108337 3.878890 5.884712 47 H 6.781882 10.856861 14.516529 8.491933 9.724551 48 H 7.107956 9.841399 12.363967 6.144555 8.018068 6 7 8 9 10 6 N 0.000000 7 N 5.128764 0.000000 8 N 6.977060 2.255001 0.000000 9 N 7.611965 10.690322 12.759122 0.000000 10 C 3.201975 2.981197 4.423803 10.330229 0.000000 11 C 2.490948 4.471816 5.864106 10.044600 1.558468 12 C 3.546719 2.429837 3.603241 10.344965 1.548969 13 C 4.651246 3.361880 4.202519 11.777008 1.536031 14 C 3.033977 5.406774 6.925940 10.125876 2.553597 15 C 1.297101 4.929672 6.486095 8.868928 2.546651 16 C 5.508862 4.202350 4.384154 12.882452 2.574552 17 C 5.474636 3.648169 4.514158 12.164911 2.548105 18 C 1.379164 6.025070 7.798692 6.864970 4.409800 19 C 6.841735 5.097175 4.855255 14.181146 3.864370 20 C 6.814178 4.637987 4.972120 13.521400 3.842375 21 C 6.045320 2.199915 1.323249 12.291713 3.533650 22 C 2.313953 6.501266 7.981576 7.766929 4.790924 23 C 7.380048 5.253951 5.111432 14.447255 4.328620 24 C 2.457776 6.734958 8.664347 5.389479 5.513602 25 C 6.438953 1.321936 1.355270 11.794899 4.084956 26 C 3.735791 7.970122 9.815247 4.831764 6.816733 27 C 2.840060 6.456595 8.560091 4.832806 5.542923 28 C 4.873358 8.815478 10.740501 3.509202 7.909217 29 C 4.222722 7.469073 9.602408 3.510194 6.836687 30 C 5.068971 8.593114 10.644433 2.595228 7.918888 31 C 6.470232 9.723369 11.790345 1.159907 9.240164 32 H 3.327752 4.961733 5.978089 10.939366 2.141033 33 H 2.958261 2.719634 4.199311 9.358037 2.164169 34 H 3.984453 3.304807 3.917193 10.987658 2.197616 35 H 2.806603 5.333232 7.109628 9.343512 2.828951 36 H 4.067813 5.511698 6.830685 11.088619 2.770942 37 H 3.275234 6.411632 7.883532 10.193994 3.500334 38 H 3.767291 1.994490 4.084701 9.645630 1.934832 39 H 5.244933 3.546424 4.833585 11.460813 2.712247 40 H 7.577516 5.918599 5.380272 15.024160 4.726070 41 H 7.553726 5.223266 5.576238 13.927983 4.711129 42 H 6.370275 3.227704 2.152410 12.887380 3.924277 43 H 3.356420 7.349229 8.728608 7.731826 5.807151 44 H 7.161148 2.101089 2.150114 11.994299 4.924050 45 H 4.091003 8.427683 10.125965 5.633783 7.124787 46 H 2.470211 5.641788 7.812022 5.650902 4.739327 47 H 5.836344 9.796625 11.662063 3.491276 8.897559 48 H 4.855115 7.553068 9.741000 3.492710 7.149227 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507427 2.898748 3.870190 2.494990 0.000000 16 C 3.168585 3.087743 1.393788 3.843076 4.491963 17 C 3.564829 3.640088 1.394835 3.625721 4.911132 18 C 3.672513 4.406946 5.888876 4.292920 2.217589 19 C 4.448661 4.387793 2.448884 4.865588 5.831354 20 C 4.742553 4.799640 2.438428 4.687742 6.166941 21 C 4.829149 2.528576 3.455769 6.032743 5.411962 22 C 3.915522 4.547903 6.180640 4.770628 2.436396 23 C 5.075025 5.074523 2.792690 5.195465 6.528463 24 C 4.940211 5.517332 7.019190 5.351670 3.585573 25 C 5.612375 3.474718 4.082212 6.531039 6.171329 26 C 6.159811 6.697081 8.324835 6.588108 4.722605 27 C 5.223600 5.702485 7.005802 5.439302 4.124992 28 C 7.353199 7.809734 9.421970 7.673079 5.972287 29 C 6.584905 6.972233 8.273924 6.707058 5.509737 30 C 7.536857 7.930457 9.400808 7.725794 6.302171 31 C 8.917548 9.253770 10.702372 9.039745 7.719359 32 H 1.093467 2.822028 2.633784 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182329 2.623359 34 H 2.745627 1.089025 2.864094 4.224505 3.068247 35 H 2.166967 4.188971 3.543394 1.090504 2.754196 36 H 2.171127 4.245856 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726416 38 H 3.224087 2.423409 2.714979 3.778760 3.754293 39 H 3.750662 3.881724 2.129998 3.627315 4.936302 40 H 5.162443 5.067570 3.424270 5.647792 6.474496 41 H 5.623026 5.708146 3.422477 5.388885 7.022423 42 H 4.986646 2.864442 3.751616 6.271708 5.565981 43 H 4.950510 5.418671 7.180142 5.814018 3.496089 44 H 6.467813 4.457815 4.880289 7.254500 7.021404 45 H 6.338998 6.915935 8.606224 6.862088 4.846500 46 H 4.579260 5.054847 6.143976 4.723226 3.723807 47 H 8.289091 8.735962 10.413632 8.629548 6.866358 48 H 7.051649 7.371442 8.509373 7.060965 6.142739 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629242 6.795518 0.000000 19 C 1.383825 2.782930 7.990960 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507472 4.150142 6.834348 4.228060 4.783227 22 C 6.653974 7.279250 1.367493 8.009133 8.549083 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898616 7.768211 1.475717 9.252265 9.141093 25 C 4.679806 4.176677 7.309251 5.291816 4.839168 26 C 9.122431 9.132795 2.510165 10.487804 10.500075 27 C 8.070569 7.526659 2.483628 9.377297 8.904962 28 C 10.311103 10.121040 3.780564 11.669241 11.501261 29 C 9.388976 8.691895 3.763270 10.677531 10.058609 30 C 10.432024 9.925716 4.269778 11.756999 11.303144 31 C 11.779561 11.144975 5.705076 13.089548 12.511975 32 H 2.752641 3.847533 4.310250 3.981518 4.817565 33 H 4.137886 4.472830 3.614583 5.461304 5.724950 34 H 2.924118 4.162137 4.691539 4.203938 5.160130 35 H 4.569079 3.833409 4.108222 5.591194 4.990732 36 H 3.382826 3.002427 5.356056 4.169250 3.852667 37 H 4.562523 4.628525 4.322253 5.530362 5.582858 38 H 3.997693 2.875655 4.910853 5.046245 4.189725 39 H 3.350407 1.082991 6.585598 3.865882 2.145747 40 H 2.151637 3.865306 8.646177 1.082430 3.409725 41 H 3.839016 2.163343 8.900955 3.399592 1.083106 42 H 3.408192 4.635770 7.084769 4.055952 5.149440 43 H 7.571028 8.316348 2.212138 8.915878 9.573277 44 H 5.564339 4.715855 8.036215 6.059585 5.269535 45 H 9.260998 9.534282 2.740455 10.626882 10.874327 46 H 7.292838 6.555297 2.672249 8.557458 7.925296 47 H 11.250919 11.156317 4.655166 12.616688 12.534245 48 H 9.713941 8.762346 4.630497 10.948692 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793998 8.842628 0.000000 24 C 7.836904 2.538236 9.782025 0.000000 25 C 2.090758 7.714260 5.337640 8.011794 0.000000 26 C 8.962163 3.032467 11.089388 1.400410 9.214408 27 C 7.904810 3.763398 9.719282 1.400180 7.717772 28 C 9.991540 4.412565 12.187471 2.421604 10.032108 29 C 9.051604 4.946525 10.949366 2.421763 8.671724 30 C 10.032885 5.208667 12.125534 2.794253 9.787060 31 C 11.264313 6.620031 13.397116 4.229573 10.866854 32 H 4.832399 4.221649 4.844484 5.693784 5.970312 33 H 3.239832 3.839531 6.111254 4.610092 3.884123 34 H 2.644986 4.512833 5.148842 5.949068 4.135965 35 H 6.342230 4.879191 5.738615 4.915903 6.512684 36 H 6.020583 5.792043 4.340030 6.411944 6.495217 37 H 6.910548 4.657968 5.956827 5.393561 7.551827 38 H 3.706196 5.655084 5.089514 5.584811 3.186867 39 H 4.601330 7.259744 3.369525 7.387669 4.190718 40 H 4.716442 8.514370 2.161245 9.971966 6.020273 41 H 5.589500 9.419026 2.144021 9.810790 5.315637 42 H 1.080335 6.930123 4.875689 8.206665 3.150129 43 H 7.622430 1.079864 9.812700 2.942945 8.518578 44 H 3.134926 8.552275 5.900707 8.602953 1.080376 45 H 9.178599 2.745572 11.343456 2.162023 9.655624 46 H 7.215311 4.024592 8.804389 2.146264 6.909399 47 H 10.891812 5.076194 13.183336 3.404404 10.994618 48 H 9.318832 5.884801 11.090362 3.404817 8.700815 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804439 6.147605 8.073928 7.526057 8.390386 33 H 5.750846 4.818746 6.824205 6.056657 6.956121 34 H 7.015364 6.353386 8.221913 7.662995 8.508004 35 H 6.210160 4.757932 7.160907 5.938371 7.045207 36 H 7.669207 6.419487 8.737485 7.657854 8.733887 37 H 6.493530 5.652937 7.607518 6.899588 7.785993 38 H 6.944166 5.172098 7.784629 6.247499 7.483216 39 H 8.780667 6.968233 9.661195 8.040842 9.333639 40 H 11.149539 10.204528 12.379696 11.531997 12.556096 41 H 11.192508 9.447392 12.121010 10.522481 11.817613 42 H 9.263642 8.440778 10.375375 9.645344 10.549557 43 H 2.930439 4.299423 4.259048 5.300307 5.283876 44 H 9.809184 8.158486 10.519541 8.993215 10.147640 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270151 3.313886 0.000000 34 H 9.872105 2.594754 1.778499 0.000000 35 H 8.294543 3.058488 4.278964 4.728823 0.000000 36 H 10.021395 2.493459 4.742647 4.532196 1.775994 37 H 9.104922 2.475118 4.897096 4.856678 1.774472 38 H 8.649753 4.034889 2.569638 3.478566 3.478435 39 H 10.483973 4.302102 4.508535 4.618767 3.515547 40 H 13.915333 4.512822 6.141364 4.679016 6.467932 41 H 12.962935 5.792883 6.572436 6.160339 5.545502 42 H 11.829325 4.755469 3.633465 2.541230 6.740823 43 H 6.623983 5.157242 4.670340 5.287185 5.937297 44 H 11.132139 6.907455 4.774200 5.187606 7.119971 45 H 4.583850 6.829575 6.007227 7.069130 6.643132 46 H 4.598123 5.586609 4.273130 5.818252 3.954969 47 H 2.675286 8.948481 7.739483 9.080385 8.161435 48 H 2.675750 8.057720 6.506938 8.166067 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977565 4.813984 0.000000 39 H 3.143459 4.684463 2.397737 0.000000 40 H 4.979163 6.186086 6.023264 4.948233 0.000000 41 H 4.515232 6.282298 4.737415 2.494678 4.297680 42 H 6.246858 7.042606 4.523127 5.258038 4.312508 43 H 6.830861 5.624799 6.643537 8.317713 9.353730 44 H 7.182716 8.308129 3.710948 4.566067 6.818808 45 H 7.950152 6.656968 7.497078 9.292709 11.200900 46 H 5.626310 5.096681 4.213151 5.940961 9.436956 47 H 9.706098 8.494185 8.831137 10.722217 13.289934 48 H 7.927348 7.346584 6.302293 8.005924 11.860412 41 42 43 44 45 41 H 0.000000 42 H 6.046244 0.000000 43 H 10.462238 7.600858 0.000000 44 H 5.546809 4.165934 9.359565 0.000000 45 H 11.636238 9.358069 2.296349 10.332062 0.000000 46 H 8.423878 7.820467 4.765327 7.320238 4.294493 47 H 13.174220 11.229084 4.716382 11.492189 2.455402 48 H 10.457926 10.006266 6.316247 8.899056 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627590 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2702365007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2281084302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003031 -0.000002151 2 9 0.000000258 -0.000002057 -0.000000304 3 9 -0.000000361 0.000001749 0.000000267 4 8 -0.000000264 0.000001580 0.000000532 5 7 0.000000081 -0.000001038 0.000002731 6 7 -0.000000132 -0.000000546 -0.000001305 7 7 0.000000122 0.000000505 0.000003674 8 7 0.000000199 -0.000000815 0.000004862 9 7 -0.000000448 0.000001819 -0.000000332 10 6 -0.000000025 0.000000125 0.000000261 11 6 0.000000103 -0.000000376 -0.000001543 12 6 0.000000308 -0.000001178 0.000001225 13 6 -0.000000228 0.000000636 -0.000000033 14 6 -0.000000251 0.000001007 -0.000002893 15 6 0.000000313 -0.000001007 -0.000001733 16 6 0.000000274 -0.000000490 -0.000000146 17 6 -0.000000297 0.000002214 0.000000602 18 6 0.000000014 -0.000001371 -0.000001611 19 6 -0.000000108 -0.000000149 -0.000000114 20 6 -0.000000379 0.000002517 0.000000525 21 6 0.000000495 -0.000001378 0.000003767 22 6 0.000000522 -0.000002951 -0.000001781 23 6 -0.000000088 0.000001424 0.000000340 24 6 0.000000124 -0.000000748 -0.000001357 25 6 -0.000000131 0.000000583 0.000005354 26 6 0.000000446 -0.000001536 -0.000001770 27 6 -0.000000196 0.000000978 -0.000000901 28 6 0.000000035 -0.000000931 -0.000001598 29 6 -0.000000179 0.000001425 -0.000000248 30 6 -0.000000039 0.000000633 -0.000000827 31 6 -0.000000127 0.000001201 -0.000000544 32 1 0.000000275 -0.000001310 -0.000002012 33 1 0.000000190 -0.000001285 0.000001510 34 1 0.000000329 -0.000002354 0.000000911 35 1 -0.000000368 0.000001968 -0.000002437 36 1 -0.000000292 0.000001566 -0.000002794 37 1 -0.000000163 0.000000622 -0.000004058 38 1 -0.000000188 0.000001646 0.000001738 39 1 -0.000000483 0.000002990 0.000000685 40 1 0.000000184 -0.000001104 -0.000000225 41 1 -0.000000627 0.000003778 0.000000747 42 1 0.000000330 -0.000002599 0.000003403 43 1 0.000000676 -0.000003917 -0.000002051 44 1 -0.000000131 0.000001435 0.000005955 45 1 0.000000378 -0.000002833 -0.000002221 46 1 -0.000000243 0.000001519 -0.000000338 47 1 0.000000208 -0.000001638 -0.000001823 48 1 -0.000000450 0.000002722 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005955 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000065 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 167 224 DE= 4.68D-11 DEPred=-2.32D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00302 0.00354 0.00457 0.00540 0.00612 Eigenvalues --- 0.00724 0.01101 0.01329 0.01512 0.01645 Eigenvalues --- 0.01861 0.01945 0.02015 0.02101 0.02133 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02232 0.02253 0.02260 0.02283 Eigenvalues --- 0.02286 0.02296 0.02326 0.02455 0.02517 Eigenvalues --- 0.02560 0.02795 0.03815 0.04165 0.04923 Eigenvalues --- 0.05013 0.05396 0.05508 0.05620 0.05661 Eigenvalues --- 0.05768 0.06017 0.06610 0.07101 0.07544 Eigenvalues --- 0.07954 0.08709 0.09189 0.09358 0.12735 Eigenvalues --- 0.14622 0.15368 0.15467 0.15940 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16015 0.16020 Eigenvalues --- 0.16044 0.16178 0.16210 0.16453 0.17323 Eigenvalues --- 0.18335 0.20052 0.22041 0.22139 0.22647 Eigenvalues --- 0.23072 0.23131 0.23336 0.24098 0.24279 Eigenvalues --- 0.24611 0.24922 0.24975 0.25266 0.25355 Eigenvalues --- 0.25943 0.26133 0.26783 0.27875 0.28524 Eigenvalues --- 0.29377 0.29871 0.31284 0.31410 0.32283 Eigenvalues --- 0.33204 0.33817 0.34395 0.34529 0.34540 Eigenvalues --- 0.34661 0.34758 0.34877 0.35382 0.35462 Eigenvalues --- 0.35503 0.35542 0.35630 0.35686 0.35734 Eigenvalues --- 0.35796 0.36078 0.36279 0.36382 0.36643 Eigenvalues --- 0.37047 0.40929 0.42230 0.42879 0.43268 Eigenvalues --- 0.43657 0.44315 0.45081 0.46107 0.46769 Eigenvalues --- 0.46992 0.47680 0.47742 0.47979 0.48559 Eigenvalues --- 0.48958 0.49474 0.49874 0.50925 0.52413 Eigenvalues --- 0.52690 0.53666 0.55307 0.56535 0.61429 Eigenvalues --- 0.65946 0.66442 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.09265183D-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= 3.02368195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 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0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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=-2.439108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705578 2.595682 2 9 0 -3.549860 -0.990119 1.769175 3 9 0 -6.992514 -0.954748 -1.395875 4 8 0 -0.814893 0.233574 -1.268218 5 7 0 -2.115190 2.018402 0.699881 6 7 0 1.554673 -1.054376 0.250365 7 7 0 -1.846338 2.725103 -0.422573 8 7 0 -3.654762 3.571710 0.625230 9 7 0 8.629451 0.996689 -1.668662 10 6 0 -1.513361 -0.223594 -0.136427 11 6 0 -0.879288 -1.582894 0.286748 12 6 0 -1.363336 0.816514 1.001542 13 6 0 -2.998600 -0.432836 -0.467601 14 6 0 -0.818268 -2.562435 -0.889770 15 6 0 0.488374 -1.411262 0.896978 16 6 0 -3.943182 -0.800823 0.488953 17 6 0 -3.470806 -0.251728 -1.767519 18 6 0 2.657446 -0.985989 1.075778 19 6 0 -5.286573 -0.982299 0.210853 20 6 0 -4.810225 -0.423491 -2.099734 21 6 0 -3.199241 2.529243 1.301062 22 6 0 2.415493 -1.303227 2.383775 23 6 0 -5.696063 -0.785841 -1.098628 24 6 0 3.952182 -0.574308 0.499657 25 6 0 -2.796559 3.644121 -0.421193 26 6 0 5.150538 -0.725513 1.208338 27 6 0 3.987672 -0.017239 -0.784445 28 6 0 6.355401 -0.321140 0.656532 29 6 0 5.187270 0.388625 -1.347572 30 6 0 6.376809 0.239214 -0.626049 31 6 0 7.622611 0.657893 -1.202964 32 1 0 -1.531821 -1.999896 1.058746 33 1 0 -0.308630 1.079671 1.102021 34 1 0 -1.729301 0.428588 1.951046 35 1 0 -0.158130 -2.178168 -1.668073 36 1 0 -1.813830 -2.714017 -1.313560 37 1 0 -0.436548 -3.528307 -0.550774 38 1 0 -1.009705 1.181047 -1.368050 39 1 0 -2.757254 0.025021 -2.533759 40 1 0 -5.983816 -1.264646 0.989176 41 1 0 -5.164382 -0.280486 -3.113263 42 1 0 -3.607905 2.119703 2.213419 43 1 0 3.100205 -1.310131 3.218777 44 1 0 -2.865074 4.390452 -1.199336 45 1 0 5.151557 -1.173629 2.195728 46 1 0 3.060937 0.095235 -1.334422 47 1 0 7.278849 -0.442929 1.210990 48 1 0 5.206579 0.821661 -2.341211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447309 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601466 4.266524 6.292170 0.000000 5 N 5.072928 3.500410 6.084414 2.958006 0.000000 6 N 2.560173 5.326084 8.704851 3.095117 4.807486 7 N 5.961463 4.637739 6.400918 2.826078 1.353370 8 N 7.157615 4.704243 5.976142 4.774218 2.188291 9 N 9.348760 12.810221 15.745739 9.483582 11.049942 10 C 3.851421 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111420 6.371603 2.391991 3.829814 12 C 3.662658 2.938380 6.369664 2.406745 1.449421 13 C 5.013802 2.370152 4.133453 2.419435 2.855169 14 C 3.921311 4.123562 6.400165 2.821507 5.019270 15 C 1.745436 4.152761 7.837682 3.015305 4.310452 16 C 5.233189 1.352592 3.588132 3.734142 3.366612 17 C 6.249754 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245916 9.961514 4.363346 5.652055 19 C 6.540928 2.333366 2.343623 4.864352 4.393293 20 C 7.397924 4.108290 2.353728 4.133501 4.589542 21 C 5.940817 3.567628 5.813827 4.190038 1.340725 22 C 1.715843 6.005098 10.144840 5.112162 5.864794 23 C 7.495838 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620054 11.114142 5.148113 6.601155 25 C 7.097681 5.180865 6.301241 4.034388 2.089026 26 C 4.706723 8.722470 12.421279 6.529896 7.783213 27 C 4.968614 8.017597 11.037085 4.833381 6.602423 28 C 6.080644 9.989980 13.519640 7.444829 8.787847 29 C 6.287030 9.378299 12.253739 6.004690 7.757201 30 C 6.760105 10.285287 13.444589 7.220318 8.777110 31 C 8.191297 11.677914 14.705091 8.448419 10.014818 32 H 2.775941 2.365764 6.077554 3.304109 4.076251 33 H 3.336578 3.903166 7.419748 2.567142 2.075234 34 H 3.342432 2.315220 6.388811 3.352288 2.059572 35 H 4.387227 4.972924 6.948356 2.531347 5.200817 36 H 4.788413 3.935591 5.469970 3.112591 5.151753 37 H 3.828401 4.638672 7.093525 3.848327 5.928572 38 H 5.213366 4.583507 6.352669 0.972432 2.489899 39 H 6.456337 4.491545 4.493568 2.327629 3.852563 40 H 6.947510 2.570584 2.608060 5.835945 5.082161 41 H 8.350638 5.191191 2.597329 4.752526 5.396528 42 H 5.819474 3.141928 5.825360 4.845637 2.128205 43 H 2.452852 6.813745 11.103346 6.151760 6.680144 44 H 8.044390 6.183166 6.756149 4.635475 3.129852 45 H 4.440707 8.713799 12.665938 7.041141 8.076648 46 H 4.896768 7.383289 10.108320 3.878863 5.884663 47 H 6.781883 10.856884 14.516525 8.491925 9.724575 48 H 7.107952 9.841395 12.363946 6.144533 8.018026 6 7 8 9 10 6 N 0.000000 7 N 5.128760 0.000000 8 N 6.977063 2.255001 0.000000 9 N 7.611965 10.690291 12.759097 0.000000 10 C 3.201974 2.981202 4.423805 10.330222 0.000000 11 C 2.490947 4.471819 5.864109 10.044600 1.558469 12 C 3.546727 2.429836 3.603241 10.344962 1.548969 13 C 4.651245 3.361891 4.202524 11.776997 1.536031 14 C 3.033974 5.406780 6.925941 10.125879 2.553598 15 C 1.297101 4.929667 6.486095 8.868928 2.546650 16 C 5.508867 4.202355 4.384153 12.882447 2.574553 17 C 5.474626 3.648191 4.514173 12.164889 2.548105 18 C 1.379164 6.025058 7.798691 6.864970 4.409798 19 C 6.841739 5.097183 4.855256 14.181139 3.864371 20 C 6.814169 4.638011 4.972137 13.521377 3.842374 21 C 6.045327 2.199915 1.323249 12.291702 3.533649 22 C 2.313953 6.501248 7.981571 7.766926 4.790921 23 C 7.380045 5.253967 5.111443 14.447239 4.328620 24 C 2.457776 6.734943 8.664343 5.389479 5.513599 25 C 6.438950 1.321936 1.355270 11.794862 4.084961 26 C 3.735788 7.970125 9.815266 4.831764 6.816734 27 C 2.840065 6.456552 8.560055 4.832805 5.542913 28 C 4.873356 8.815474 10.740513 3.509203 7.909217 29 C 4.222726 7.469029 9.602370 3.510192 6.836676 30 C 5.068972 8.593090 10.644419 2.595228 7.918883 31 C 6.470232 9.723341 11.790325 1.159907 9.240158 32 H 3.327752 4.961738 5.978094 10.939366 2.141034 33 H 2.958272 2.719629 4.199308 9.358037 2.164170 34 H 3.984468 3.304806 3.917193 10.987665 2.197616 35 H 2.806601 5.333234 7.109625 9.343517 2.828949 36 H 4.067810 5.511710 6.830688 11.088623 2.770944 37 H 3.275228 6.411637 7.883535 10.193998 3.500334 38 H 3.767282 1.994490 4.084698 9.645604 1.934833 39 H 5.244917 3.546452 4.833604 11.460785 2.712246 40 H 7.577524 5.918603 5.380269 15.024158 4.726070 41 H 7.553714 5.223293 5.576261 13.927953 4.711129 42 H 6.370288 3.227705 2.152409 12.887381 3.924274 43 H 3.356420 7.349206 8.728599 7.731820 5.807147 44 H 7.161142 2.101088 2.150113 11.994249 4.924056 45 H 4.090995 8.427701 10.126004 5.633785 7.124791 46 H 2.470220 5.641722 7.811961 5.650901 4.739309 47 H 5.836340 9.796632 11.662088 3.491278 8.897562 48 H 4.855121 7.553007 9.740940 3.492708 7.149212 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168591 3.087739 1.393788 3.843078 4.491971 17 C 3.564826 3.640092 1.394835 3.625709 4.911126 18 C 3.672512 4.406950 5.888875 4.292918 2.217589 19 C 4.448667 4.387791 2.448884 4.865588 5.831362 20 C 4.742550 4.799643 2.438428 4.687730 6.166937 21 C 4.829150 2.528577 3.455768 6.032741 5.411965 22 C 3.915522 4.547902 6.180641 4.770630 2.436396 23 C 5.075026 5.074523 2.792690 5.195459 6.528465 24 C 4.940210 5.517337 7.019186 5.351668 3.585572 25 C 5.612379 3.474717 4.082224 6.531044 6.171325 26 C 6.159807 6.697101 8.324835 6.588094 4.722602 27 C 5.223603 5.702471 7.005791 5.439317 4.124994 28 C 7.353195 7.809749 9.421968 7.673068 5.972285 29 C 6.584908 6.972220 8.273911 6.707073 5.509739 30 C 7.536857 7.930458 9.400800 7.725796 6.302171 31 C 8.917547 9.253769 10.702363 9.039748 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842459 1.091674 3.462273 4.182332 2.623358 34 H 2.745628 1.089025 2.864092 4.224505 3.068255 35 H 2.166967 4.188972 3.543386 1.090504 2.754196 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726416 38 H 3.224087 2.423407 2.714982 3.778764 3.754285 39 H 3.750654 3.881729 2.129997 3.627299 4.936290 40 H 5.162451 5.067566 3.424270 5.647795 6.474506 41 H 5.623022 5.708150 3.422477 5.388870 7.022416 42 H 4.986646 2.864444 3.751609 6.271704 5.565989 43 H 4.950511 5.418667 7.180143 5.814022 3.496090 44 H 6.467818 4.457815 4.880305 7.254509 7.021399 45 H 6.338990 6.915966 8.606228 6.862062 4.846494 46 H 4.579267 5.054816 6.143959 4.723257 3.723811 47 H 8.289086 8.735985 10.413632 8.629531 6.866355 48 H 7.051655 7.371418 8.509356 7.060989 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629248 6.795509 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507464 4.150149 6.834353 4.228054 4.783233 22 C 6.653984 7.279244 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898620 7.768198 1.475717 9.252268 9.141081 25 C 4.679812 4.176702 7.309241 5.291826 4.839196 26 C 9.122441 9.132785 2.510165 10.487811 10.500064 27 C 8.070563 7.526640 2.483628 9.377290 8.904943 28 C 10.311110 10.121026 3.780564 11.669246 11.501247 29 C 9.388970 8.691874 3.763269 10.677523 10.058588 30 C 10.432024 9.925699 4.269778 11.756997 11.303126 31 C 11.779559 11.144955 5.705075 13.089543 12.511954 32 H 2.752653 3.847535 4.310250 3.981530 4.817570 33 H 4.137884 4.472834 3.614587 5.461302 5.724954 34 H 2.924113 4.162138 4.691553 4.203933 5.160130 35 H 4.569076 3.833390 4.108221 5.591188 4.990712 36 H 3.382825 3.002418 5.356055 4.169247 3.852656 37 H 4.562530 4.628516 4.322251 5.530368 5.582850 38 H 3.997694 2.875663 4.910838 5.046246 4.189732 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408176 4.635768 7.084784 4.055935 5.149436 43 H 7.571040 8.316342 2.212137 8.915892 9.573275 44 H 5.564349 4.715886 8.036199 6.059600 5.269571 45 H 9.261012 9.534273 2.740454 10.626895 10.874318 46 H 7.292826 6.555274 2.672249 8.557446 7.925275 47 H 11.250929 11.156306 4.655166 12.616696 12.534233 48 H 9.713929 8.762323 4.630496 10.948678 10.096786 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793998 8.842633 0.000000 24 C 7.836908 2.538235 9.782020 0.000000 25 C 2.090758 7.714245 5.337660 8.011779 0.000000 26 C 8.962189 3.032470 11.089386 1.400410 9.214413 27 C 7.904785 3.763394 9.719269 1.400180 7.717726 28 C 9.991561 4.412566 12.187466 2.421603 10.032106 29 C 9.051578 4.946520 10.949351 2.421763 8.671675 30 C 10.032882 5.208665 12.125523 2.794252 9.787034 31 C 11.264306 6.620028 13.397102 4.229573 10.866822 32 H 4.832401 4.221651 4.844492 5.693784 5.970319 33 H 3.239832 3.839523 6.111255 4.610098 3.884118 34 H 2.644986 4.512843 5.148840 5.949083 4.135965 35 H 6.342226 4.879194 5.738601 4.915902 6.512685 36 H 6.020580 5.792045 4.340022 6.411943 6.495229 37 H 6.910548 4.657971 5.956825 5.393558 7.551832 38 H 3.706192 5.655067 5.089518 5.584794 3.186867 39 H 4.601340 7.259731 3.369525 7.387648 4.190748 40 H 4.716431 8.514387 2.161245 9.971974 6.020278 41 H 5.589510 9.419019 2.144021 9.810773 5.315672 42 H 1.080335 6.930136 4.875679 8.206680 3.150129 43 H 7.622431 1.079864 9.812706 2.942943 8.518557 44 H 3.134926 8.552254 5.900734 8.602930 1.080376 45 H 9.178645 2.745579 11.343458 2.162023 9.655648 46 H 7.215262 4.024585 8.804372 2.146265 6.909330 47 H 10.891845 5.076197 13.183334 3.404404 10.994628 48 H 9.318788 5.884795 11.090342 3.404816 8.700745 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147608 8.073925 7.526060 8.390386 33 H 5.750870 4.818732 6.824224 6.056646 6.956126 34 H 7.015394 6.353382 8.221938 7.662991 8.508014 35 H 6.210145 4.757950 7.160896 5.938388 7.045210 36 H 7.669194 6.419502 8.737474 7.657868 8.733889 37 H 6.493509 5.652957 7.607501 6.899607 7.785995 38 H 6.944158 5.172065 7.784618 6.247467 7.483195 39 H 8.780647 6.968207 9.661173 8.040816 9.333614 40 H 11.149553 10.204525 12.379706 11.531993 12.556098 41 H 11.192491 9.447369 12.120990 10.522455 11.817589 42 H 9.263680 8.440764 10.375407 9.645330 10.549566 43 H 2.930445 4.299413 4.259049 5.300297 5.283870 44 H 9.809181 8.158432 10.519530 8.993155 10.147603 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270153 3.313880 0.000000 34 H 9.872114 2.594751 1.778499 0.000000 35 H 8.294547 3.058488 4.278971 4.728824 0.000000 36 H 10.021399 2.493458 4.742650 4.532192 1.775994 37 H 9.104925 2.475120 4.897097 4.856679 1.774472 38 H 8.649730 4.034890 2.569637 3.478564 3.478436 39 H 10.483947 4.302100 4.508542 4.618769 3.515522 40 H 13.915333 4.512836 6.141360 4.679010 6.467929 41 H 12.962908 5.792886 6.572441 6.160340 5.545478 42 H 11.829330 4.755469 3.633468 2.541232 6.740817 43 H 6.623977 5.157245 4.670328 5.287194 5.937301 44 H 11.132096 6.907463 4.774194 5.187606 7.119974 45 H 4.583851 6.829567 6.007262 7.069171 6.643105 46 H 4.598123 5.586614 4.273096 5.818231 3.955007 47 H 2.675286 8.948477 7.739510 9.080419 8.161417 48 H 2.675750 8.057725 6.506916 8.166053 6.183219 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143448 4.684447 2.397750 0.000000 40 H 4.979162 6.186096 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737424 2.494679 4.297680 42 H 6.246849 7.042605 4.523122 5.258041 4.312486 43 H 6.830865 5.624806 6.643516 8.317700 9.353750 44 H 7.182733 8.308136 3.710949 4.566104 6.818818 45 H 7.950127 6.656929 7.497077 9.292691 11.200919 46 H 5.626339 5.096721 4.213104 5.940934 9.436946 47 H 9.706081 8.494158 8.831131 10.722196 13.289948 48 H 7.927373 7.346617 6.302253 8.005895 11.860401 41 42 43 44 45 41 H 0.000000 42 H 6.046244 0.000000 43 H 10.462232 7.600872 0.000000 44 H 5.546855 4.165933 9.359537 0.000000 45 H 11.636223 9.358126 2.296368 10.332078 0.000000 46 H 8.423854 7.820429 4.765314 7.320161 4.294493 47 H 13.174200 11.229130 4.716388 11.492190 2.455403 48 H 10.457898 10.006233 6.316235 8.898974 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833520 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703428350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282147615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3402 2665. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2415 766. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000539 -0.000003188 -0.000001993 2 9 0.000000331 -0.000002071 -0.000000518 3 9 -0.000000245 0.000001774 0.000000320 4 8 -0.000000188 0.000001432 0.000000528 5 7 0.000000008 -0.000000675 0.000003069 6 7 0.000000183 -0.000000205 -0.000001561 7 7 -0.000000011 0.000000603 0.000003483 8 7 0.000000207 -0.000000903 0.000005323 9 7 -0.000000133 0.000001781 -0.000000399 10 6 0.000000010 0.000000180 0.000000026 11 6 -0.000000021 -0.000000404 -0.000001733 12 6 0.000000236 -0.000001274 0.000001375 13 6 -0.000000021 0.000000598 0.000000248 14 6 -0.000000193 0.000001040 -0.000002803 15 6 0.000000144 -0.000001148 -0.000001594 16 6 -0.000000007 -0.000000614 0.000000182 17 6 -0.000000417 0.000002174 0.000000313 18 6 0.000000173 -0.000001371 -0.000001562 19 6 0.000000079 -0.000000204 -0.000000070 20 6 -0.000000427 0.000002594 0.000000529 21 6 0.000000139 -0.000001424 0.000003826 22 6 0.000000393 -0.000002965 -0.000001927 23 6 -0.000000249 0.000001384 0.000000207 24 6 0.000000156 -0.000000688 -0.000001271 25 6 0.000000123 0.000000442 0.000004900 26 6 0.000000122 -0.000001550 -0.000001710 27 6 -0.000000094 0.000000787 -0.000000668 28 6 0.000000101 -0.000000868 -0.000001516 29 6 -0.000000078 0.000001435 -0.000000423 30 6 -0.000000033 0.000000672 -0.000001016 31 6 -0.000000598 0.000001198 -0.000000407 32 1 0.000000115 -0.000001268 -0.000001943 33 1 0.000000335 -0.000001350 0.000001452 34 1 0.000000371 -0.000002366 0.000001007 35 1 -0.000000351 0.000001983 -0.000002466 36 1 -0.000000299 0.000001586 -0.000002780 37 1 -0.000000169 0.000000660 -0.000004018 38 1 -0.000000289 0.000001667 0.000001745 39 1 -0.000000453 0.000003107 0.000000667 40 1 0.000000183 -0.000001118 -0.000000272 41 1 -0.000000578 0.000003813 0.000000789 42 1 0.000000563 -0.000002570 0.000003236 43 1 0.000000554 -0.000003958 -0.000002093 44 1 -0.000000159 0.000001467 0.000005879 45 1 0.000000405 -0.000002659 -0.000002299 46 1 -0.000000267 0.000001453 -0.000000402 47 1 0.000000240 -0.000001564 -0.000001772 48 1 -0.000000432 0.000002576 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000096 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -5.73D-11 DEPred=-2.44D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00302 0.00354 0.00457 0.00540 0.00612 Eigenvalues --- 0.00724 0.01101 0.01329 0.01512 0.01645 Eigenvalues --- 0.01861 0.01945 0.02015 0.02101 0.02133 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02232 0.02253 0.02260 0.02283 Eigenvalues --- 0.02286 0.02296 0.02326 0.02455 0.02517 Eigenvalues --- 0.02560 0.02795 0.03815 0.04165 0.04923 Eigenvalues --- 0.05013 0.05396 0.05508 0.05620 0.05661 Eigenvalues --- 0.05768 0.06017 0.06610 0.07101 0.07544 Eigenvalues --- 0.07954 0.08709 0.09189 0.09358 0.12735 Eigenvalues --- 0.14622 0.15368 0.15467 0.15940 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16015 0.16020 Eigenvalues --- 0.16044 0.16178 0.16210 0.16453 0.17323 Eigenvalues --- 0.18335 0.20052 0.22041 0.22139 0.22647 Eigenvalues --- 0.23072 0.23131 0.23336 0.24098 0.24279 Eigenvalues --- 0.24611 0.24922 0.24975 0.25266 0.25355 Eigenvalues --- 0.25943 0.26133 0.26783 0.27875 0.28524 Eigenvalues --- 0.29377 0.29871 0.31284 0.31410 0.32283 Eigenvalues --- 0.33204 0.33817 0.34395 0.34529 0.34540 Eigenvalues --- 0.34661 0.34758 0.34877 0.35382 0.35462 Eigenvalues --- 0.35503 0.35542 0.35630 0.35686 0.35734 Eigenvalues --- 0.35796 0.36078 0.36279 0.36382 0.36643 Eigenvalues --- 0.37047 0.40929 0.42230 0.42879 0.43268 Eigenvalues --- 0.43657 0.44315 0.45081 0.46107 0.46769 Eigenvalues --- 0.46992 0.47680 0.47742 0.47979 0.48559 Eigenvalues --- 0.48958 0.49474 0.49874 0.50925 0.52413 Eigenvalues --- 0.52690 0.53666 0.55307 0.56535 0.61429 Eigenvalues --- 0.65946 0.66442 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.55330579D-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: 0.32457 0.67543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 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-0.00000 0.00294 D80 -3.13706 -0.00000 -0.00000 0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00001 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92710 -0.00000 -0.00003 0.00000 -0.00003 -2.92713 D90 0.21616 -0.00000 -0.00003 0.00000 -0.00003 0.21613 D91 0.22935 -0.00000 -0.00003 0.00000 -0.00003 0.22932 D92 -2.91057 -0.00000 -0.00003 -0.00000 -0.00004 -2.91061 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 -0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000024 0.000004 NO Predicted change in Energy=-5.742868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705571 2.595676 2 9 0 -3.549853 -0.990135 1.769170 3 9 0 -6.992514 -0.954755 -1.395872 4 8 0 -0.814897 0.233589 -1.268220 5 7 0 -2.115201 2.018404 0.699889 6 7 0 1.554677 -1.054367 0.250361 7 7 0 -1.846362 2.725106 -0.422566 8 7 0 -3.654783 3.571702 0.625251 9 7 0 8.629470 0.996647 -1.668664 10 6 0 -1.513363 -0.223585 -0.136430 11 6 0 -0.879284 -1.582886 0.286739 12 6 0 -1.363339 0.816519 1.001543 13 6 0 -2.998601 -0.432831 -0.467603 14 6 0 -0.818260 -2.562421 -0.889784 15 6 0 0.488376 -1.411253 0.896971 16 6 0 -3.943179 -0.800830 0.488950 17 6 0 -3.470810 -0.251715 -1.767518 18 6 0 2.657448 -0.985981 1.075777 19 6 0 -5.286569 -0.982312 0.210852 20 6 0 -4.810230 -0.423482 -2.099731 21 6 0 -3.199250 2.529238 1.301080 22 6 0 2.415491 -1.303219 2.383773 23 6 0 -5.696064 -0.785845 -1.098627 24 6 0 3.952187 -0.574305 0.499658 25 6 0 -2.796588 3.644118 -0.421179 26 6 0 5.150537 -0.725482 1.208355 27 6 0 3.987687 -0.017275 -0.784461 28 6 0 6.355403 -0.321119 0.656549 29 6 0 5.187288 0.388579 -1.347588 30 6 0 6.376821 0.239196 -0.626049 31 6 0 7.622626 0.657863 -1.202966 32 1 0 -1.531817 -1.999893 1.058733 33 1 0 -0.308634 1.079680 1.102020 34 1 0 -1.729299 0.428586 1.951047 35 1 0 -0.158122 -2.178148 -1.668085 36 1 0 -1.813821 -2.714002 -1.313577 37 1 0 -0.436538 -3.528293 -0.550792 38 1 0 -1.009716 1.181061 -1.368049 39 1 0 -2.757262 0.025043 -2.533758 40 1 0 -5.983810 -1.264669 0.989174 41 1 0 -5.164389 -0.280469 -3.113259 42 1 0 -3.607904 2.119695 2.213439 43 1 0 3.100201 -1.310127 3.218777 44 1 0 -2.865115 4.390449 -1.199322 45 1 0 5.151550 -1.173567 2.195759 46 1 0 3.060957 0.095178 -1.334450 47 1 0 7.278847 -0.442886 1.211019 48 1 0 5.206604 0.821585 -2.341240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447297 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601467 4.266524 6.292171 0.000000 5 N 5.072923 3.500413 6.084412 2.958008 0.000000 6 N 2.560173 5.326081 8.704854 3.095125 4.807494 7 N 5.961463 4.637737 6.400905 2.826077 1.353370 8 N 7.157608 4.704244 5.976136 4.774221 2.188291 9 N 9.348761 12.810227 15.745754 9.483601 11.049977 10 C 3.851419 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111414 6.371602 2.391991 3.829813 12 C 3.662653 2.938383 6.369664 2.406745 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855168 14 C 3.921313 4.123557 6.400166 2.821506 5.019270 15 C 1.745436 4.152754 7.837681 3.015308 4.310453 16 C 5.233181 1.352592 3.588132 3.734143 3.366613 17 C 6.249753 3.613817 3.610372 2.745668 3.616520 18 C 2.534641 6.245911 9.961516 4.363353 5.652061 19 C 6.540919 2.333366 2.343623 4.864352 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589538 21 C 5.940807 3.567634 5.813829 4.190041 1.340725 22 C 1.715843 6.005089 10.144837 5.112166 5.864795 23 C 7.495831 3.587787 1.340772 4.989369 4.890915 24 C 3.982048 7.620052 11.114147 5.148124 6.601169 25 C 7.097679 5.180862 6.301227 4.034388 2.089026 26 C 4.706722 8.722462 12.421282 6.529903 7.783212 27 C 4.968616 8.017605 11.037097 4.833401 6.602463 28 C 6.080643 9.989976 13.519646 7.444839 8.787854 29 C 6.287033 9.378308 12.253753 6.004710 7.757244 30 C 6.760106 10.285290 13.444600 7.220334 8.777137 31 C 8.191298 11.677919 14.705104 8.448436 10.014850 32 H 2.775940 2.365756 6.077550 3.304108 4.076250 33 H 3.336578 3.903169 7.419747 2.567140 2.075235 34 H 3.342422 2.315225 6.388813 3.352288 2.059572 35 H 4.387228 4.972920 6.948360 2.531348 5.200818 36 H 4.788414 3.935588 5.469971 3.112588 5.151751 37 H 3.828405 4.638664 7.093524 3.848326 5.928571 38 H 5.213368 4.583507 6.352666 0.972432 2.489902 39 H 6.456339 4.491545 4.493568 2.327630 3.852557 40 H 6.947500 2.570585 2.608060 5.835946 5.082163 41 H 8.350636 5.191191 2.597330 4.752526 5.396523 42 H 5.819460 3.141939 5.825372 4.845641 2.128205 43 H 2.452851 6.813735 11.103341 6.151764 6.680145 44 H 8.044390 6.183162 6.756128 4.635475 3.129852 45 H 4.440705 8.713785 12.665938 7.041145 8.076631 46 H 4.896771 7.383304 10.108334 3.878890 5.884721 47 H 6.781882 10.856876 14.516530 8.491933 9.724574 48 H 7.107955 9.841410 12.363964 6.144557 8.018085 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977071 2.255001 0.000000 9 N 7.611965 10.690341 12.759147 0.000000 10 C 3.201979 2.981199 4.423804 10.330235 0.000000 11 C 2.490948 4.471817 5.864108 10.044600 1.558469 12 C 3.546731 2.429837 3.603241 10.344983 1.548969 13 C 4.651248 3.361882 4.202522 11.777011 1.536031 14 C 3.033972 5.406776 6.925941 10.125869 2.553598 15 C 1.297101 4.929671 6.486096 8.868928 2.546651 16 C 5.508868 4.202348 4.384152 12.882458 2.574552 17 C 5.474633 3.648176 4.514168 12.164907 2.548105 18 C 1.379164 6.025073 7.798699 6.864970 4.409802 19 C 6.841739 5.097175 4.855255 14.181150 3.864370 20 C 6.814175 4.637995 4.972130 13.521395 3.842375 21 C 6.045333 2.199915 1.323249 12.291738 3.533650 22 C 2.313953 6.501257 7.981572 7.766927 4.790921 23 C 7.380048 5.253954 5.111438 14.447254 4.328620 24 C 2.457777 6.734968 8.664361 5.389479 5.513606 25 C 6.438962 1.321936 1.355270 11.794920 4.084958 26 C 3.735790 7.970135 9.815266 4.831764 6.816737 27 C 2.840062 6.456605 8.560104 4.832805 5.542928 28 C 4.873358 8.815494 10.740524 3.509202 7.909222 29 C 4.222724 7.469087 9.602425 3.510193 6.836692 30 C 5.068971 8.593131 10.644455 2.595228 7.918894 31 C 6.470232 9.723388 11.790369 1.159907 9.240170 32 H 3.327752 4.961734 5.978090 10.939365 2.141034 33 H 2.958277 2.719633 4.199309 9.358060 2.164170 34 H 3.984467 3.304807 3.917193 10.987679 2.197616 35 H 2.806599 5.333233 7.109627 9.343506 2.828950 36 H 4.067809 5.511702 6.830686 11.088613 2.770943 37 H 3.275225 6.411634 7.883534 10.193980 3.500334 38 H 3.767293 1.994490 4.084702 9.645636 1.934833 39 H 5.244927 3.546436 4.833598 11.460806 2.712247 40 H 7.577522 5.918597 5.380268 15.024167 4.726070 41 H 7.553721 5.223276 5.576253 13.927973 4.711129 42 H 6.370289 3.227705 2.152409 12.887408 3.924277 43 H 3.356420 7.349217 8.728599 7.731824 5.807147 44 H 7.161156 2.101088 2.150113 11.994318 4.924052 45 H 4.091000 8.427696 10.125985 5.633784 7.124790 46 H 2.470214 5.641794 7.812029 5.650901 4.739331 47 H 5.836343 9.796643 11.662088 3.491276 8.897565 48 H 4.855118 7.553081 9.741016 3.492709 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168588 3.087741 1.393788 3.843076 4.491968 17 C 3.564827 3.640090 1.394835 3.625714 4.911129 18 C 3.672513 4.406954 5.888878 4.292917 2.217589 19 C 4.448664 4.387792 2.448884 4.865587 5.831358 20 C 4.742551 4.799641 2.438428 4.687734 6.166939 21 C 4.829150 2.528576 3.455770 6.032743 5.411964 22 C 3.915522 4.547901 6.180640 4.770630 2.436396 23 C 5.075025 5.074523 2.792690 5.195461 6.528464 24 C 4.940211 5.517345 7.019192 5.351665 3.585572 25 C 5.612377 3.474717 4.082215 6.531041 6.171328 26 C 6.159810 6.697097 8.324837 6.588100 4.722604 27 C 5.223601 5.702499 7.005804 5.439300 4.124993 28 C 7.353197 7.809751 9.421973 7.673071 5.972286 29 C 6.584906 6.972249 8.273926 6.707055 5.509738 30 C 7.536857 7.930475 9.400811 7.725788 6.302171 31 C 8.917547 9.253789 10.702375 9.039738 7.719359 32 H 1.093467 2.822026 2.633788 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182332 2.623360 34 H 2.745627 1.089025 2.864094 4.224505 3.068252 35 H 2.166967 4.188972 3.543389 1.090504 2.754196 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726416 38 H 3.224087 2.423408 2.714980 3.778762 3.754290 39 H 3.750658 3.881727 2.129997 3.627306 4.936296 40 H 5.162447 5.067568 3.424270 5.647792 6.474502 41 H 5.623024 5.708148 3.422477 5.388876 7.022419 42 H 4.986647 2.864443 3.751616 6.271708 5.565985 43 H 4.950510 5.418666 7.180141 5.814022 3.496089 44 H 6.467815 4.457815 4.880294 7.254504 7.021403 45 H 6.338995 6.915950 8.606227 6.862078 4.846497 46 H 4.579263 5.054858 6.143977 4.723228 3.723809 47 H 8.289089 8.735980 10.413635 8.629539 6.866357 48 H 7.051652 7.371457 8.509375 7.060963 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629248 6.795515 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507469 4.150149 6.834357 4.228058 4.783233 22 C 6.653979 7.279246 1.367493 8.009139 8.549081 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898623 7.768207 1.475717 9.252270 9.141090 25 C 4.679805 4.176688 7.309255 5.291817 4.839180 26 C 9.122439 9.132792 2.510165 10.487810 10.500072 27 C 8.070574 7.526655 2.483628 9.377301 8.904958 28 C 10.311111 10.121037 3.780564 11.669248 11.501257 29 C 9.388982 8.691892 3.763270 10.677535 10.058604 30 C 10.432031 9.925713 4.269778 11.757004 11.303140 31 C 11.779568 11.144971 5.705075 13.089553 12.511970 32 H 2.752648 3.847534 4.310250 3.981525 4.817568 33 H 4.137885 4.472832 3.614593 5.461303 5.724952 34 H 2.924116 4.162138 4.691551 4.203936 5.160132 35 H 4.569077 3.833397 4.108220 5.591190 4.990719 36 H 3.382824 3.002421 5.356054 4.169246 3.852660 37 H 4.562526 4.628519 4.322248 5.530364 5.582852 38 H 3.997693 2.875658 4.910850 5.046245 4.189728 39 H 3.350407 1.082991 6.585590 3.865882 2.145747 40 H 2.151637 3.865306 8.646184 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408187 4.635774 7.084782 4.055948 5.149444 43 H 7.571033 8.316343 2.212137 8.915884 9.573275 44 H 5.564339 4.715867 8.036216 6.059587 5.269548 45 H 9.261005 9.534279 2.740455 10.626889 10.874324 46 H 7.292842 6.555293 2.672250 8.557461 7.925291 47 H 11.250928 11.156315 4.655166 12.616695 12.534242 48 H 9.713946 8.762343 4.630497 10.948695 10.096805 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794000 8.842630 0.000000 24 C 7.836920 2.538236 9.782025 0.000000 25 C 2.090758 7.714252 5.337646 8.011805 0.000000 26 C 8.962184 3.032468 11.089389 1.400410 9.214423 27 C 7.904825 3.763397 9.719281 1.400180 7.717782 28 C 9.991564 4.412565 12.187472 2.421604 10.032126 29 C 9.051623 4.946523 10.949365 2.421763 8.671738 30 C 10.032908 5.208666 12.125534 2.794253 9.787078 31 C 11.264337 6.620030 13.397115 4.229573 10.866874 32 H 4.832400 4.221650 4.844488 5.693784 5.970314 33 H 3.239831 3.839525 6.111255 4.610109 3.884121 34 H 2.644986 4.512836 5.148842 5.949085 4.135965 35 H 6.342229 4.879194 5.738605 4.915899 6.512685 36 H 6.020582 5.792045 4.340024 6.411940 6.495222 37 H 6.910549 4.657972 5.956824 5.393552 7.551829 38 H 3.706196 5.655074 5.089515 5.584812 3.186868 39 H 4.601339 7.259736 3.369525 7.387661 4.190732 40 H 4.716437 8.514379 2.161245 9.971974 6.020271 41 H 5.589509 9.419021 2.144021 9.810783 5.315653 42 H 1.080335 6.930126 4.875690 8.206684 3.150129 43 H 7.622426 1.079864 9.812702 2.942945 8.518565 44 H 3.134926 8.552265 5.900714 8.602960 1.080376 45 H 9.178620 2.745574 11.343458 2.162023 9.655638 46 H 7.215321 4.024590 8.804387 2.146265 6.909405 47 H 10.891838 5.076195 13.183338 3.404404 10.994638 48 H 9.318850 5.884799 11.090360 3.404816 8.700829 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804437 6.147606 8.073926 7.526058 8.390385 33 H 5.750866 4.818764 6.824226 6.056678 6.956144 34 H 7.015384 6.353402 8.221934 7.663013 8.508024 35 H 6.210153 4.757929 7.160900 5.938368 7.045201 36 H 7.669200 6.419486 8.737477 7.657852 8.733882 37 H 6.493517 5.652930 7.607503 6.899579 7.785981 38 H 6.944169 5.172100 7.784633 6.247504 7.483221 39 H 8.780659 6.968225 9.661188 8.040835 9.333632 40 H 11.149548 10.204534 12.379705 11.532003 12.556104 41 H 11.192501 9.447384 12.121003 10.522473 11.817605 42 H 9.263666 8.440796 10.375402 9.645365 10.549583 43 H 2.930441 4.299420 4.259048 5.300304 5.283874 44 H 9.809196 8.158494 10.519557 8.993227 10.147656 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270174 3.313883 0.000000 34 H 9.872126 2.594752 1.778499 0.000000 35 H 8.294536 3.058488 4.278969 4.728824 0.000000 36 H 10.021390 2.493458 4.742649 4.532193 1.775994 37 H 9.104909 2.475119 4.897097 4.856678 1.774472 38 H 8.649759 4.034890 2.569638 3.478565 3.478436 39 H 10.483966 4.302101 4.508538 4.618769 3.515533 40 H 13.915341 4.512829 6.141362 4.679014 6.467929 41 H 12.962926 5.792885 6.572438 6.160341 5.545487 42 H 11.829353 4.755469 3.633465 2.541231 6.740822 43 H 6.623981 5.157244 4.670331 5.287186 5.937301 44 H 11.132158 6.907458 4.774198 5.187606 7.119973 45 H 4.583850 6.829571 6.007245 7.069149 6.643123 46 H 4.598122 5.586611 4.273145 5.818265 3.954970 47 H 2.675286 8.948478 7.739505 9.080407 8.161426 48 H 2.675750 8.057722 6.506958 8.166084 6.183189 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977571 4.813986 0.000000 39 H 3.143453 4.684454 2.397743 0.000000 40 H 4.979160 6.186090 6.023263 4.948233 0.000000 41 H 4.515224 6.282290 4.737419 2.494678 4.297680 42 H 6.246855 7.042606 4.523127 5.258045 4.312501 43 H 6.830865 5.624806 6.643524 8.317705 9.353740 44 H 7.182723 8.308132 3.710950 4.566084 6.818807 45 H 7.950143 6.656952 7.497079 9.292701 11.200910 46 H 5.626312 5.096679 4.213152 5.940954 9.436960 47 H 9.706089 8.494168 8.831142 10.722210 13.289943 48 H 7.927348 7.346578 6.302298 8.005917 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462233 7.600859 0.000000 44 H 5.546828 4.165933 9.359549 0.000000 45 H 11.636232 9.358093 2.296355 10.332074 0.000000 46 H 8.423870 7.820479 4.765323 7.320242 4.294493 47 H 13.174213 11.229114 4.716384 11.492207 2.455402 48 H 10.457918 10.006286 6.316243 8.899068 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698823321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2277542655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1511 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2236 2109. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000404 -0.000003092 -0.000002131 2 9 0.000000299 -0.000002067 -0.000000334 3 9 -0.000000334 0.000001761 0.000000287 4 8 -0.000000254 0.000001517 0.000000547 5 7 0.000000208 -0.000000958 0.000002848 6 7 -0.000000078 -0.000000450 -0.000001382 7 7 -0.000000011 0.000000462 0.000003822 8 7 0.000000145 -0.000000671 0.000004920 9 7 -0.000000330 0.000001818 -0.000000358 10 6 -0.000000049 0.000000161 0.000000211 11 6 0.000000074 -0.000000349 -0.000001568 12 6 0.000000249 -0.000001160 0.000001287 13 6 -0.000000163 0.000000595 0.000000072 14 6 -0.000000222 0.000001040 -0.000002826 15 6 0.000000207 -0.000001086 -0.000001720 16 6 0.000000187 -0.000000496 -0.000000222 17 6 -0.000000282 0.000002158 0.000000590 18 6 0.000000144 -0.000001370 -0.000001610 19 6 -0.000000021 -0.000000172 -0.000000059 20 6 -0.000000386 0.000002553 0.000000516 21 6 0.000000464 -0.000001506 0.000003688 22 6 0.000000481 -0.000002935 -0.000001854 23 6 -0.000000161 0.000001400 0.000000310 24 6 0.000000065 -0.000000714 -0.000001365 25 6 -0.000000090 0.000000595 0.000005177 26 6 0.000000356 -0.000001579 -0.000001750 27 6 -0.000000179 0.000000910 -0.000000770 28 6 0.000000118 -0.000000919 -0.000001582 29 6 -0.000000206 0.000001475 -0.000000340 30 6 -0.000000038 0.000000611 -0.000000807 31 6 -0.000000251 0.000001219 -0.000000529 32 1 0.000000224 -0.000001281 -0.000002014 33 1 0.000000200 -0.000001335 0.000001485 34 1 0.000000378 -0.000002322 0.000000916 35 1 -0.000000363 0.000001964 -0.000002459 36 1 -0.000000287 0.000001571 -0.000002790 37 1 -0.000000161 0.000000625 -0.000004044 38 1 -0.000000222 0.000001617 0.000001718 39 1 -0.000000485 0.000003033 0.000000681 40 1 0.000000171 -0.000001101 -0.000000241 41 1 -0.000000613 0.000003785 0.000000747 42 1 0.000000404 -0.000002620 0.000003384 43 1 0.000000639 -0.000003930 -0.000002039 44 1 -0.000000135 0.000001456 0.000005928 45 1 0.000000391 -0.000002804 -0.000002255 46 1 -0.000000243 0.000001525 -0.000000345 47 1 0.000000204 -0.000001643 -0.000001830 48 1 -0.000000446 0.000002706 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000044 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 7.28D-11 DEPred=-5.74D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00302 0.00354 0.00457 0.00540 0.00612 Eigenvalues --- 0.00724 0.01101 0.01329 0.01512 0.01645 Eigenvalues --- 0.01861 0.01945 0.02015 0.02101 0.02133 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02232 0.02253 0.02260 0.02283 Eigenvalues --- 0.02286 0.02296 0.02326 0.02455 0.02517 Eigenvalues --- 0.02560 0.02795 0.03815 0.04165 0.04923 Eigenvalues --- 0.05013 0.05396 0.05508 0.05620 0.05661 Eigenvalues --- 0.05768 0.06017 0.06610 0.07101 0.07544 Eigenvalues --- 0.07954 0.08709 0.09189 0.09358 0.12735 Eigenvalues --- 0.14622 0.15368 0.15467 0.15940 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16015 0.16020 Eigenvalues --- 0.16044 0.16178 0.16210 0.16453 0.17323 Eigenvalues --- 0.18335 0.20052 0.22041 0.22139 0.22647 Eigenvalues --- 0.23072 0.23131 0.23336 0.24098 0.24279 Eigenvalues --- 0.24611 0.24922 0.24975 0.25266 0.25355 Eigenvalues --- 0.25943 0.26133 0.26783 0.27875 0.28524 Eigenvalues --- 0.29377 0.29871 0.31284 0.31410 0.32283 Eigenvalues --- 0.33204 0.33817 0.34395 0.34529 0.34540 Eigenvalues --- 0.34661 0.34758 0.34877 0.35382 0.35462 Eigenvalues --- 0.35503 0.35542 0.35630 0.35686 0.35734 Eigenvalues --- 0.35796 0.36078 0.36279 0.36382 0.36643 Eigenvalues --- 0.37047 0.40929 0.42230 0.42879 0.43268 Eigenvalues --- 0.43657 0.44315 0.45081 0.46107 0.46769 Eigenvalues --- 0.46992 0.47680 0.47742 0.47979 0.48559 Eigenvalues --- 0.48958 0.49474 0.49874 0.50925 0.52413 Eigenvalues --- 0.52690 0.53666 0.55307 0.56535 0.61429 Eigenvalues --- 0.65946 0.66442 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.20106980D-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: 0.71647 0.28353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 -0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 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0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.579971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705564 2.595679 2 9 0 -3.549858 -0.990132 1.769170 3 9 0 -6.992512 -0.954758 -1.395879 4 8 0 -0.814896 0.233590 -1.268216 5 7 0 -2.115204 2.018404 0.699891 6 7 0 1.554677 -1.054367 0.250362 7 7 0 -1.846361 2.725108 -0.422563 8 7 0 -3.654785 3.571702 0.625250 9 7 0 8.629469 0.996645 -1.668668 10 6 0 -1.513363 -0.223585 -0.136427 11 6 0 -0.879284 -1.582885 0.286742 12 6 0 -1.363342 0.816519 1.001546 13 6 0 -2.998600 -0.432832 -0.467603 14 6 0 -0.818260 -2.562421 -0.889780 15 6 0 0.488376 -1.411252 0.896974 16 6 0 -3.943181 -0.800830 0.488949 17 6 0 -3.470807 -0.251718 -1.767519 18 6 0 2.657448 -0.985979 1.075777 19 6 0 -5.286570 -0.982312 0.210849 20 6 0 -4.810226 -0.423486 -2.099735 21 6 0 -3.199255 2.529237 1.301078 22 6 0 2.415492 -1.303214 2.383775 23 6 0 -5.696062 -0.785847 -1.098631 24 6 0 3.952188 -0.574306 0.499657 25 6 0 -2.796587 3.644120 -0.421177 26 6 0 5.150539 -0.725490 1.208350 27 6 0 3.987685 -0.017268 -0.784459 28 6 0 6.355405 -0.321128 0.656543 29 6 0 5.187286 0.388585 -1.347586 30 6 0 6.376821 0.239195 -0.626052 31 6 0 7.622626 0.657861 -1.202969 32 1 0 -1.531817 -1.999892 1.058738 33 1 0 -0.308637 1.079681 1.102025 34 1 0 -1.729304 0.428587 1.951049 35 1 0 -0.158123 -2.178148 -1.668081 36 1 0 -1.813821 -2.714004 -1.313571 37 1 0 -0.436537 -3.528293 -0.550788 38 1 0 -1.009715 1.181062 -1.368046 39 1 0 -2.757258 0.025039 -2.533758 40 1 0 -5.983812 -1.264667 0.989170 41 1 0 -5.164383 -0.280475 -3.113264 42 1 0 -3.607912 2.119693 2.213436 43 1 0 3.100203 -1.310119 3.218778 44 1 0 -2.865111 4.390452 -1.199319 45 1 0 5.151553 -1.173581 2.195751 46 1 0 3.060954 0.095191 -1.334445 47 1 0 7.278849 -0.442901 1.211010 48 1 0 5.206602 0.821597 -2.341237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447302 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601464 4.266524 6.292171 0.000000 5 N 5.072921 3.500411 6.084413 2.958007 0.000000 6 N 2.560173 5.326085 8.704853 3.095123 4.807497 7 N 5.961459 4.637737 6.400909 2.826077 1.353370 8 N 7.157606 4.704242 5.976138 4.774220 2.188291 9 N 9.348761 12.810231 15.745751 9.483599 11.049980 10 C 3.851417 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371602 2.391991 3.829814 12 C 3.662651 2.938381 6.369665 2.406745 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855168 14 C 3.921315 4.123559 6.400164 2.821507 5.019270 15 C 1.745436 4.152758 7.837681 3.015306 4.310453 16 C 5.233184 1.352592 3.588132 3.734143 3.366612 17 C 6.249752 3.613817 3.610372 2.745668 3.616521 18 C 2.534641 6.245916 9.961516 4.363351 5.652063 19 C 6.540923 2.333366 2.343623 4.864352 4.393293 20 C 7.397922 4.108290 2.353728 4.133501 4.589539 21 C 5.940806 3.567630 5.813829 4.190040 1.340725 22 C 1.715843 6.005094 10.144838 5.112163 5.864795 23 C 7.495834 3.587786 1.340772 4.989368 4.890915 24 C 3.982048 7.620056 11.114146 5.148122 6.601172 25 C 7.097675 5.180861 6.301231 4.034389 2.089026 26 C 4.706722 8.722468 12.421282 6.529902 7.783219 27 C 4.968616 8.017608 11.037094 4.833398 6.602462 28 C 6.080643 9.989981 13.519645 7.444838 8.787861 29 C 6.287032 9.378311 12.253750 6.004708 7.757244 30 C 6.760105 10.285294 13.444598 7.220332 8.777140 31 C 8.191297 11.677923 14.705101 8.448434 10.014853 32 H 2.775941 2.365760 6.077552 3.304108 4.076250 33 H 3.336573 3.903168 7.419748 2.567141 2.075234 34 H 3.342421 2.315223 6.388813 3.352288 2.059572 35 H 4.387230 4.972921 6.948356 2.531348 5.200818 36 H 4.788415 3.935588 5.469969 3.112590 5.151752 37 H 3.828407 4.638667 7.093523 3.848327 5.928572 38 H 5.213364 4.583506 6.352666 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327629 3.852560 40 H 6.947504 2.570585 2.608060 5.835946 5.082162 41 H 8.350636 5.191191 2.597330 4.752526 5.396525 42 H 5.819461 3.141934 5.825369 4.845640 2.128205 43 H 2.452851 6.813741 11.103344 6.151760 6.680144 44 H 8.044385 6.183162 6.756134 4.635476 3.129852 45 H 4.440705 8.713792 12.665938 7.041144 8.076640 46 H 4.896771 7.383305 10.108331 3.878886 5.884716 47 H 6.781882 10.856883 14.516529 8.491932 9.724582 48 H 7.107954 9.841412 12.363960 6.144555 8.018082 6 7 8 9 10 6 N 0.000000 7 N 5.128774 0.000000 8 N 6.977073 2.255001 0.000000 9 N 7.611965 10.690341 12.759149 0.000000 10 C 3.201979 2.981200 4.423805 10.330236 0.000000 11 C 2.490947 4.471818 5.864108 10.044600 1.558469 12 C 3.546734 2.429837 3.603241 10.344987 1.548969 13 C 4.651248 3.361885 4.202523 11.777010 1.536031 14 C 3.033970 5.406778 6.925941 10.125868 2.553598 15 C 1.297101 4.929670 6.486097 8.868928 2.546650 16 C 5.508869 4.202350 4.384152 12.882459 2.574553 17 C 5.474631 3.648181 4.514170 12.164903 2.548105 18 C 1.379164 6.025072 7.798701 6.864970 4.409802 19 C 6.841741 5.097177 4.855254 14.181150 3.864371 20 C 6.814173 4.638000 4.972133 13.521390 3.842375 21 C 6.045336 2.199915 1.323249 12.291743 3.533650 22 C 2.313953 6.501254 7.981572 7.766927 4.790921 23 C 7.380048 5.253958 5.111440 14.447251 4.328620 24 C 2.457777 6.734968 8.664363 5.389479 5.513606 25 C 6.438963 1.321936 1.355270 11.794919 4.084959 26 C 3.735789 7.970139 9.815273 4.831764 6.816738 27 C 2.840063 6.456601 8.560101 4.832805 5.542927 28 C 4.873357 8.815497 10.740531 3.509202 7.909224 29 C 4.222725 7.469083 9.602424 3.510193 6.836692 30 C 5.068972 8.593131 10.644458 2.595227 7.918895 31 C 6.470232 9.723387 11.790371 1.159907 9.240170 32 H 3.327752 4.961735 5.978091 10.939365 2.141034 33 H 2.958281 2.719632 4.199309 9.358065 2.164170 34 H 3.984472 3.304807 3.917193 10.987685 2.197616 35 H 2.806598 5.333234 7.109627 9.343505 2.828949 36 H 4.067808 5.511705 6.830687 11.088612 2.770944 37 H 3.275222 6.411635 7.883534 10.193978 3.500334 38 H 3.767292 1.994491 4.084701 9.645634 1.934833 39 H 5.244923 3.546441 4.833601 11.460800 2.712246 40 H 7.577524 5.918597 5.380267 15.024168 4.726070 41 H 7.553718 5.223282 5.576257 13.927967 4.711129 42 H 6.370293 3.227705 2.152409 12.887415 3.924276 43 H 3.356420 7.349212 8.728598 7.731822 5.807146 44 H 7.161156 2.101088 2.150113 11.994315 4.924054 45 H 4.090998 8.427701 10.125995 5.633784 7.124791 46 H 2.470216 5.641785 7.812022 5.650901 4.739329 47 H 5.836342 9.796648 11.662097 3.491277 8.897566 48 H 4.855119 7.553075 9.741011 3.492709 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843075 4.491970 17 C 3.564826 3.640091 1.394835 3.625711 4.911128 18 C 3.672513 4.406956 5.888878 4.292916 2.217589 19 C 4.448665 4.387792 2.448884 4.865586 5.831360 20 C 4.742550 4.799642 2.438428 4.687732 6.166938 21 C 4.829150 2.528576 3.455770 6.032742 5.411965 22 C 3.915522 4.547902 6.180640 4.770631 2.436396 23 C 5.075025 5.074523 2.792690 5.195459 6.528464 24 C 4.940211 5.517349 7.019192 5.351664 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159809 6.697103 8.324838 6.588096 4.722603 27 C 5.223602 5.702500 7.005803 5.439302 4.124993 28 C 7.353197 7.809757 9.421974 7.673068 5.972286 29 C 6.584907 6.972250 8.273925 6.707056 5.509739 30 C 7.536857 7.930478 9.400811 7.725787 6.302171 31 C 8.917547 9.253792 10.702375 9.039737 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182333 2.623360 34 H 2.745627 1.089025 2.864093 4.224504 3.068254 35 H 2.166967 4.188972 3.543387 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778763 3.754288 39 H 3.750656 3.881728 2.129997 3.627303 4.936293 40 H 5.162449 5.067567 3.424270 5.647791 6.474504 41 H 5.623023 5.708149 3.422477 5.388872 7.022417 42 H 4.986646 2.864443 3.751614 6.271706 5.565987 43 H 4.950510 5.418666 7.180142 5.814023 3.496090 44 H 6.467816 4.457815 4.880297 7.254506 7.021402 45 H 6.338993 6.915958 8.606228 6.862072 4.846496 46 H 4.579265 5.054855 6.143975 4.723233 3.723810 47 H 8.289088 8.735987 10.413636 8.629534 6.866356 48 H 7.051653 7.371457 8.509373 7.060967 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795513 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507467 4.150149 6.834360 4.228056 4.783234 22 C 6.653982 7.279245 1.367493 8.009142 8.549081 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898624 7.768205 1.475717 9.252272 9.141087 25 C 4.679806 4.176693 7.309254 5.291818 4.839185 26 C 9.122442 9.132790 2.510165 10.487812 10.500069 27 C 8.070574 7.526652 2.483628 9.377300 8.904954 28 C 10.311113 10.121034 3.780564 11.669250 11.501254 29 C 9.388983 8.691888 3.763270 10.677535 10.058600 30 C 10.432033 9.925710 4.269778 11.757005 11.303137 31 C 11.779569 11.144968 5.705075 13.089553 12.511966 32 H 2.752651 3.847535 4.310250 3.981528 4.817569 33 H 4.137885 4.472832 3.614596 5.461303 5.724953 34 H 2.924115 4.162139 4.691555 4.203936 5.160132 35 H 4.569075 3.833392 4.108220 5.591187 4.990714 36 H 3.382822 3.002420 5.356053 4.169245 3.852657 37 H 4.562527 4.628517 4.322246 5.530365 5.582850 38 H 3.997692 2.875659 4.910847 5.046245 4.189729 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408183 4.635773 7.084787 4.055944 5.149443 43 H 7.571037 8.316342 2.212137 8.915888 9.573274 44 H 5.564341 4.715874 8.036215 6.059590 5.269556 45 H 9.261009 9.534277 2.740455 10.626892 10.874322 46 H 7.292841 6.555289 2.672250 8.557459 7.925287 47 H 11.250931 11.156312 4.655166 12.616697 12.534239 48 H 9.713945 8.762339 4.630497 10.948693 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794000 8.842632 0.000000 24 C 7.836924 2.538236 9.782024 0.000000 25 C 2.090758 7.714249 5.337650 8.011805 0.000000 26 C 8.962192 3.032469 11.089389 1.400410 9.214427 27 C 7.904825 3.763396 9.719279 1.400180 7.717777 28 C 9.991572 4.412565 12.187471 2.421604 10.032130 29 C 9.051623 4.946522 10.949363 2.421763 8.671734 30 C 10.032913 5.208666 12.125533 2.794253 9.787078 31 C 11.264342 6.620029 13.397113 4.229573 10.866874 32 H 4.832400 4.221650 4.844490 5.693784 5.970316 33 H 3.239831 3.839524 6.111255 4.610113 3.884120 34 H 2.644986 4.512839 5.148842 5.949090 4.135965 35 H 6.342228 4.879195 5.738601 4.915898 6.512685 36 H 6.020581 5.792045 4.340021 6.411939 6.495224 37 H 6.910548 4.657972 5.956824 5.393549 7.551830 38 H 3.706195 5.655070 5.089515 5.584810 3.186868 39 H 4.601340 7.259733 3.369525 7.387657 4.190738 40 H 4.716435 8.514383 2.161245 9.971976 6.020272 41 H 5.589510 9.419020 2.144021 9.810780 5.315660 42 H 1.080335 6.930130 4.875687 8.206691 3.150129 43 H 7.622427 1.079864 9.812704 2.942944 8.518562 44 H 3.134926 8.552261 5.900720 8.602959 1.080376 45 H 9.178632 2.745575 11.343458 2.162023 9.655645 46 H 7.215316 4.024589 8.804384 2.146265 6.909396 47 H 10.891849 5.076195 13.183337 3.404404 10.994644 48 H 9.318847 5.884798 11.090357 3.404816 8.700822 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750873 4.818765 6.824234 6.056680 6.956149 34 H 7.015392 6.353405 8.221942 7.663016 8.508030 35 H 6.210150 4.757932 7.160897 5.938370 7.045201 36 H 7.669197 6.419488 8.737474 7.657854 8.733881 37 H 6.493510 5.652932 7.607498 6.899580 7.785979 38 H 6.944168 5.172096 7.784633 6.247500 7.483219 39 H 8.780655 6.968220 9.661183 8.040830 9.333627 40 H 11.149552 10.204534 12.379708 11.532004 12.556105 41 H 11.192497 9.447379 12.120998 10.522467 11.817600 42 H 9.263677 8.440798 10.375413 9.645368 10.549590 43 H 2.930442 4.299418 4.259048 5.300302 5.283873 44 H 9.809198 8.158488 10.519559 8.993221 10.147654 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270179 3.313882 0.000000 34 H 9.872132 2.594751 1.778499 0.000000 35 H 8.294536 3.058488 4.278971 4.728824 0.000000 36 H 10.021389 2.493458 4.742650 4.532192 1.775994 37 H 9.104907 2.475119 4.897098 4.856678 1.774472 38 H 8.649757 4.034890 2.569637 3.478565 3.478436 39 H 10.483961 4.302101 4.508539 4.618769 3.515527 40 H 13.915342 4.512833 6.141361 4.679013 6.467927 41 H 12.962920 5.792886 6.572439 6.160341 5.545481 42 H 11.829360 4.755468 3.633466 2.541231 6.740820 43 H 6.623979 5.157244 4.670329 5.287189 5.937302 44 H 11.132155 6.907460 4.774197 5.187606 7.119974 45 H 4.583850 6.829569 6.007253 7.069159 6.643118 46 H 4.598122 5.586613 4.273143 5.818264 3.954977 47 H 2.675286 8.948477 7.739514 9.080417 8.161422 48 H 2.675750 8.057723 6.506959 8.166086 6.183193 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143451 4.684451 2.397744 0.000000 40 H 4.979158 6.186092 6.023263 4.948233 0.000000 41 H 4.515221 6.282287 4.737420 2.494678 4.297680 42 H 6.246852 7.042605 4.523126 5.258044 4.312496 43 H 6.830865 5.624807 6.643520 8.317702 9.353745 44 H 7.182727 8.308134 3.710950 4.566091 6.818809 45 H 7.950137 6.656943 7.497080 9.292697 11.200914 46 H 5.626318 5.096685 4.213145 5.940948 9.436959 47 H 9.706085 8.494160 8.831142 10.722206 13.289947 48 H 7.927352 7.346581 6.302293 8.005912 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462232 7.600863 0.000000 44 H 5.546837 4.165933 9.359544 0.000000 45 H 11.636228 9.358108 2.296358 10.332079 0.000000 46 H 8.423865 7.820476 4.765320 7.320231 4.294493 47 H 13.174208 11.229128 4.716385 11.492211 2.455402 48 H 10.457912 10.006285 6.316240 8.899059 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698089669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276809000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3524. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2287 1767. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000003181 -0.000002166 2 9 0.000000341 -0.000002107 -0.000000331 3 9 -0.000000325 0.000001767 0.000000305 4 8 -0.000000249 0.000001533 0.000000555 5 7 0.000000257 -0.000000898 0.000002883 6 7 -0.000000111 -0.000000361 -0.000001386 7 7 -0.000000074 0.000000368 0.000003830 8 7 0.000000199 -0.000000603 0.000004982 9 7 -0.000000246 0.000001812 -0.000000364 10 6 -0.000000061 0.000000147 0.000000197 11 6 0.000000067 -0.000000307 -0.000001539 12 6 0.000000221 -0.000001155 0.000001319 13 6 -0.000000154 0.000000569 0.000000117 14 6 -0.000000217 0.000001055 -0.000002808 15 6 0.000000173 -0.000001103 -0.000001718 16 6 0.000000141 -0.000000484 -0.000000297 17 6 -0.000000273 0.000002151 0.000000607 18 6 0.000000207 -0.000001344 -0.000001610 19 6 0.000000019 -0.000000201 -0.000000029 20 6 -0.000000393 0.000002589 0.000000512 21 6 0.000000485 -0.000001532 0.000003711 22 6 0.000000467 -0.000002958 -0.000001862 23 6 -0.000000189 0.000001400 0.000000295 24 6 0.000000026 -0.000000688 -0.000001376 25 6 -0.000000153 0.000000574 0.000005062 26 6 0.000000360 -0.000001512 -0.000001706 27 6 -0.000000146 0.000000820 -0.000000778 28 6 0.000000139 -0.000000813 -0.000001624 29 6 -0.000000125 0.000001405 -0.000000353 30 6 -0.000000004 0.000000617 -0.000000832 31 6 -0.000000453 0.000001191 -0.000000470 32 1 0.000000210 -0.000001268 -0.000002022 33 1 0.000000194 -0.000001347 0.000001468 34 1 0.000000406 -0.000002309 0.000000915 35 1 -0.000000358 0.000001959 -0.000002466 36 1 -0.000000285 0.000001573 -0.000002795 37 1 -0.000000165 0.000000626 -0.000004040 38 1 -0.000000219 0.000001600 0.000001700 39 1 -0.000000502 0.000003051 0.000000671 40 1 0.000000168 -0.000001112 -0.000000252 41 1 -0.000000614 0.000003804 0.000000749 42 1 0.000000445 -0.000002609 0.000003394 43 1 0.000000635 -0.000003946 -0.000002028 44 1 -0.000000145 0.000001446 0.000005906 45 1 0.000000383 -0.000002735 -0.000002228 46 1 -0.000000245 0.000001465 -0.000000374 47 1 0.000000177 -0.000001579 -0.000001801 48 1 -0.000000443 0.000002631 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000069 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= -2.82D-11 DEPred=-6.58D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00302 0.00354 0.00457 0.00540 0.00612 Eigenvalues --- 0.00724 0.01101 0.01329 0.01512 0.01645 Eigenvalues --- 0.01861 0.01945 0.02015 0.02101 0.02133 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02232 0.02253 0.02260 0.02283 Eigenvalues --- 0.02286 0.02296 0.02326 0.02455 0.02517 Eigenvalues --- 0.02560 0.02795 0.03815 0.04165 0.04923 Eigenvalues --- 0.05013 0.05396 0.05508 0.05620 0.05661 Eigenvalues --- 0.05768 0.06017 0.06610 0.07101 0.07544 Eigenvalues --- 0.07954 0.08709 0.09189 0.09358 0.12735 Eigenvalues --- 0.14622 0.15368 0.15467 0.15940 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16015 0.16020 Eigenvalues --- 0.16044 0.16178 0.16210 0.16453 0.17323 Eigenvalues --- 0.18335 0.20052 0.22041 0.22139 0.22647 Eigenvalues --- 0.23072 0.23131 0.23336 0.24098 0.24279 Eigenvalues --- 0.24611 0.24922 0.24975 0.25266 0.25355 Eigenvalues --- 0.25943 0.26133 0.26783 0.27875 0.28524 Eigenvalues --- 0.29377 0.29871 0.31284 0.31410 0.32283 Eigenvalues --- 0.33204 0.33817 0.34395 0.34529 0.34540 Eigenvalues --- 0.34661 0.34758 0.34877 0.35382 0.35462 Eigenvalues --- 0.35503 0.35542 0.35630 0.35686 0.35734 Eigenvalues --- 0.35796 0.36078 0.36279 0.36382 0.36643 Eigenvalues --- 0.37047 0.40929 0.42230 0.42879 0.43268 Eigenvalues --- 0.43657 0.44315 0.45081 0.46107 0.46769 Eigenvalues --- 0.46992 0.47680 0.47742 0.47979 0.48559 Eigenvalues --- 0.48958 0.49474 0.49874 0.50925 0.52413 Eigenvalues --- 0.52690 0.53666 0.55307 0.56535 0.61429 Eigenvalues --- 0.65946 0.66442 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.13211411D-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= 3.02368203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 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-0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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=-4.544522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705562 2.595663 2 9 0 -3.549841 -0.990156 1.769163 3 9 0 -6.992517 -0.954766 -1.395863 4 8 0 -0.814905 0.233612 -1.268227 5 7 0 -2.115217 2.018405 0.699902 6 7 0 1.554683 -1.054353 0.250353 7 7 0 -1.846406 2.725108 -0.422560 8 7 0 -3.654812 3.571692 0.625291 9 7 0 8.629502 0.996584 -1.668660 10 6 0 -1.513365 -0.223573 -0.136437 11 6 0 -0.879279 -1.582873 0.286720 12 6 0 -1.363342 0.816525 1.001542 13 6 0 -2.998603 -0.432824 -0.467606 14 6 0 -0.818247 -2.562397 -0.889811 15 6 0 0.488379 -1.411241 0.896958 16 6 0 -3.943174 -0.800840 0.488947 17 6 0 -3.470819 -0.251697 -1.767517 18 6 0 2.657451 -0.985969 1.075774 19 6 0 -5.286564 -0.982329 0.210853 20 6 0 -4.810239 -0.423468 -2.099726 21 6 0 -3.199258 2.529232 1.301112 22 6 0 2.415488 -1.303210 2.383768 23 6 0 -5.696066 -0.785849 -1.098622 24 6 0 3.952195 -0.574302 0.499659 25 6 0 -2.796639 3.644113 -0.421156 26 6 0 5.150534 -0.725428 1.208385 27 6 0 3.987711 -0.017336 -0.784487 28 6 0 6.355405 -0.321080 0.656580 29 6 0 5.187318 0.388502 -1.347613 30 6 0 6.376840 0.239169 -0.626047 31 6 0 7.622651 0.657817 -1.202963 32 1 0 -1.531811 -1.999891 1.058710 33 1 0 -0.308638 1.079694 1.102012 34 1 0 -1.729291 0.428584 1.951046 35 1 0 -0.158107 -2.178116 -1.668106 36 1 0 -1.813806 -2.713978 -1.313609 37 1 0 -0.436524 -3.528271 -0.550826 38 1 0 -1.009737 1.181082 -1.368054 39 1 0 -2.757277 0.025076 -2.533757 40 1 0 -5.983799 -1.264699 0.989175 41 1 0 -5.164404 -0.280446 -3.113250 42 1 0 -3.607891 2.119687 2.213481 43 1 0 3.100193 -1.310125 3.218776 44 1 0 -2.865187 4.390442 -1.199299 45 1 0 5.151536 -1.173459 2.195814 46 1 0 3.060991 0.095079 -1.334499 47 1 0 7.278840 -0.442807 1.211074 48 1 0 5.206647 0.821457 -2.341288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447275 0.000000 3 F 8.752885 4.676608 0.000000 4 O 4.601468 4.266523 6.292172 0.000000 5 N 5.072915 3.500415 6.084408 2.958011 0.000000 6 N 2.560173 5.326074 8.704859 3.095138 4.807505 7 N 5.961466 4.637728 6.400879 2.826075 1.353369 8 N 7.157595 4.704245 5.976133 4.774229 2.188291 9 N 9.348763 12.810236 15.745782 9.483632 11.050031 10 C 3.851415 2.892437 5.669383 1.406347 2.467419 11 C 2.834922 3.111407 6.371600 2.391991 3.829813 12 C 3.662645 2.938386 6.369665 2.406744 1.449421 13 C 5.013790 2.370151 4.133453 2.419435 2.855166 14 C 3.921316 4.123553 6.400170 2.821502 5.019270 15 C 1.745436 4.152743 7.837678 3.015313 4.310454 16 C 5.233166 1.352592 3.588132 3.734143 3.366612 17 C 6.249749 3.613817 3.610372 2.745669 3.616514 18 C 2.534641 6.245901 9.961518 4.363367 5.652071 19 C 6.540903 2.333366 2.343623 4.864353 4.393292 20 C 7.397915 4.108289 2.353728 4.133503 4.589532 21 C 5.940790 3.567642 5.813839 4.190049 1.340725 22 C 1.715843 6.005072 10.144830 5.112174 5.864795 23 C 7.495820 3.587787 1.340772 4.989370 4.890911 24 C 3.982048 7.620047 11.114157 5.148144 6.601191 25 C 7.097676 5.180855 6.301201 4.034392 2.089026 26 C 4.706720 8.722446 12.421288 6.529917 7.783207 27 C 4.968620 8.017618 11.037118 4.833436 6.602529 28 C 6.080642 9.989965 13.519656 7.444858 8.787862 29 C 6.287037 9.378323 12.253778 6.004746 7.757314 30 C 6.760107 10.285293 13.444620 7.220361 8.777178 31 C 8.191299 11.677925 14.705128 8.448465 10.014898 32 H 2.775938 2.365745 6.077542 3.304107 4.076250 33 H 3.336580 3.903173 7.419747 2.567137 2.075236 34 H 3.342403 2.315233 6.388818 3.352288 2.059571 35 H 4.387230 4.972919 6.948371 2.531347 5.200820 36 H 4.788416 3.935589 5.469976 3.112580 5.151750 37 H 3.828410 4.638655 7.093523 3.848325 5.928571 38 H 5.213374 4.583506 6.352659 0.972432 2.489907 39 H 6.456340 4.491544 4.493568 2.327631 3.852552 40 H 6.947480 2.570585 2.608059 5.835946 5.082163 41 H 8.350632 5.191191 2.597330 4.752527 5.396516 42 H 5.819432 3.141959 5.825403 4.845651 2.128204 43 H 2.452849 6.813715 11.103332 6.151773 6.680146 44 H 8.044391 6.183150 6.756089 4.635476 3.129852 45 H 4.440700 8.713758 12.665938 7.041153 8.076599 46 H 4.896778 7.383328 10.108361 3.878936 5.884819 47 H 6.781879 10.856859 14.516537 8.491948 9.724566 48 H 7.107960 9.841434 12.363996 6.144600 8.018181 6 7 8 9 10 6 N 0.000000 7 N 5.128795 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611965 10.690426 12.759222 0.000000 10 C 3.201986 2.981192 4.423807 10.330258 0.000000 11 C 2.490948 4.471814 5.864108 10.044601 1.558468 12 C 3.546736 2.429837 3.603241 10.345014 1.548969 13 C 4.651255 3.361863 4.202522 11.777035 1.536031 14 C 3.033969 5.406769 6.925943 10.125853 2.553597 15 C 1.297101 4.929679 6.486097 8.868929 2.546652 16 C 5.508868 4.202332 4.384152 12.882476 2.574552 17 C 5.474644 3.648150 4.514165 12.164939 2.548106 18 C 1.379164 6.025100 7.798710 6.864971 4.409808 19 C 6.841740 5.097155 4.855253 14.181169 3.864370 20 C 6.814185 4.637966 4.972126 13.521427 3.842375 21 C 6.045339 2.199914 1.323249 12.291790 3.533655 22 C 2.313952 6.501274 7.981570 7.766930 4.790922 23 C 7.380054 5.253929 5.111435 14.447280 4.328620 24 C 2.457777 6.735011 8.664388 5.389479 5.513617 25 C 6.438983 1.321936 1.355270 11.795015 4.084955 26 C 3.735795 7.970154 9.815261 4.831762 6.816740 27 C 2.840058 6.456696 8.560185 4.832806 5.542954 28 C 4.873361 8.815527 10.740536 3.509201 7.909230 29 C 4.222720 7.469185 9.602516 3.510194 6.836720 30 C 5.068972 8.593200 10.644510 2.595227 7.918913 31 C 6.470232 9.723465 11.790435 1.159907 9.240190 32 H 3.327751 4.961728 5.978087 10.939364 2.141033 33 H 2.958283 2.719640 4.199310 9.358091 2.164169 34 H 3.984463 3.304807 3.917191 10.987697 2.197617 35 H 2.806596 5.333230 7.109635 9.343489 2.828952 36 H 4.067806 5.511687 6.830687 11.088598 2.770941 37 H 3.275220 6.411628 7.883535 10.193953 3.500334 38 H 3.767314 1.994490 4.084711 9.645689 1.934832 39 H 5.244943 3.546409 4.833596 11.460844 2.712248 40 H 7.577520 5.918579 5.380268 15.024182 4.726069 41 H 7.553734 5.223244 5.576247 13.928011 4.711130 42 H 6.370287 3.227704 2.152410 12.887441 3.924286 43 H 3.356420 7.349237 8.728597 7.731829 5.807148 44 H 7.161182 2.101089 2.150113 11.994433 4.924046 45 H 4.091009 8.427686 10.125945 5.633781 7.124786 46 H 2.470205 5.641917 7.812146 5.650902 4.739369 47 H 5.836347 9.796661 11.662079 3.491274 8.897568 48 H 4.855112 7.553209 9.741142 3.492711 7.149267 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507426 2.898749 3.870190 2.494990 0.000000 16 C 3.168584 3.087743 1.393788 3.843075 4.491962 17 C 3.564829 3.640089 1.394835 3.625720 4.911132 18 C 3.672514 4.406957 5.888882 4.292916 2.217590 19 C 4.448660 4.387794 2.448884 4.865587 5.831353 20 C 4.742552 4.799640 2.438428 4.687741 6.166941 21 C 4.829151 2.528576 3.455779 6.032748 5.411962 22 C 3.915521 4.547898 6.180638 4.770630 2.436396 23 C 5.075024 5.074524 2.792690 5.195464 6.528462 24 C 4.940212 5.517356 7.019203 5.351660 3.585573 25 C 5.612374 3.474718 4.082201 6.531037 6.171334 26 C 6.159815 6.697087 8.324842 6.588113 4.722607 27 C 5.223599 5.702542 7.005828 5.439271 4.124992 28 C 7.353201 7.809750 9.421982 7.673077 5.972289 29 C 6.584904 6.972294 8.273952 6.707026 5.509737 30 C 7.536858 7.930498 9.400830 7.725776 6.302172 31 C 8.917548 9.253816 10.702396 9.039724 7.719360 32 H 1.093467 2.822029 2.633784 2.149959 2.110412 33 H 2.842462 1.091674 3.462272 4.182330 2.623363 34 H 2.745626 1.089025 2.864097 4.224505 3.068243 35 H 2.166967 4.188971 3.543396 1.090504 2.754196 36 H 2.171127 4.245855 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726416 38 H 3.224088 2.423411 2.714974 3.778758 3.754299 39 H 3.750663 3.881724 2.129998 3.627314 4.936303 40 H 5.162442 5.067571 3.424270 5.647791 6.474494 41 H 5.623026 5.708146 3.422477 5.388884 7.022423 42 H 4.986650 2.864442 3.751636 6.271718 5.565977 43 H 4.950509 5.418663 7.180138 5.814022 3.496089 44 H 6.467811 4.457816 4.880274 7.254496 7.021411 45 H 6.339004 6.915920 8.606224 6.862108 4.846504 46 H 4.579257 5.054927 6.144010 4.723178 3.723806 47 H 8.289094 8.735968 10.413640 8.629554 6.866360 48 H 7.051647 7.371519 8.509409 7.060921 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629245 6.795525 0.000000 19 C 1.383825 2.782930 7.990962 0.000000 20 C 2.755983 1.390652 8.134286 2.424456 0.000000 21 C 3.507478 4.150156 6.834359 4.228069 4.783241 22 C 6.653969 7.279249 1.367493 8.009128 8.549082 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898626 7.768224 1.475717 9.252274 9.141106 25 C 4.679791 4.176666 7.309279 5.291798 4.839153 26 C 9.122434 9.132806 2.510165 10.487807 10.500085 27 C 8.070592 7.526683 2.483629 9.377318 8.904984 28 C 10.311111 10.121055 3.780565 11.669249 11.501275 29 C 9.389003 8.691923 3.763271 10.677556 10.058634 30 C 10.432043 9.925739 4.269779 11.757017 11.303166 31 C 11.779583 11.145000 5.705076 13.089569 12.512000 32 H 2.752640 3.847531 4.310249 3.981516 4.817564 33 H 4.137887 4.472828 3.614600 5.461305 5.724949 34 H 2.924123 4.162141 4.691543 4.203943 5.160134 35 H 4.569080 3.833410 4.108218 5.591195 4.990733 36 H 3.382826 3.002425 5.356053 4.169250 3.852665 37 H 4.562522 4.628524 4.322246 5.530359 5.582856 38 H 3.997689 2.875648 4.910872 5.046240 4.189719 39 H 3.350407 1.082991 6.585606 3.865882 2.145747 40 H 2.151637 3.865306 8.646178 1.082430 3.409725 41 H 3.839015 2.163343 8.900961 3.399592 1.083106 42 H 3.408212 4.635795 7.084771 4.055979 5.149469 43 H 7.571021 8.316345 2.212138 8.915871 9.573274 44 H 5.564319 4.715837 8.036248 6.059559 5.269509 45 H 9.260993 9.534288 2.740456 10.626878 10.874333 46 H 7.292870 6.555326 2.672251 8.557487 7.925322 47 H 11.250923 11.156330 4.655166 12.616692 12.534258 48 H 9.713975 8.762380 4.630497 10.948724 10.096842 21 22 23 24 25 21 C 0.000000 22 C 6.883686 0.000000 23 C 4.794010 8.842625 0.000000 24 C 7.836934 2.538237 9.782035 0.000000 25 C 2.090758 7.714264 5.337621 8.011847 0.000000 26 C 8.962167 3.032464 11.089395 1.400410 9.214437 27 C 7.904888 3.763403 9.719303 1.400180 7.717877 28 C 9.991561 4.412563 12.187482 2.421604 10.032158 29 C 9.051692 4.946529 10.949391 2.421763 8.671845 30 C 10.032945 5.208669 12.125554 2.794253 9.787152 31 C 11.264383 6.620032 13.397138 4.229573 10.866959 32 H 4.832400 4.221648 4.844481 5.693783 5.970308 33 H 3.239829 3.839530 6.111254 4.610122 3.884127 34 H 2.644984 4.512821 5.148847 5.949084 4.135964 35 H 6.342237 4.879194 5.738616 4.915893 6.512686 36 H 6.020589 5.792045 4.340028 6.411936 6.495210 37 H 6.910552 4.657973 5.956824 5.393543 7.551825 38 H 3.706206 5.655090 5.089508 5.584845 3.186873 39 H 4.601344 7.259745 3.369525 7.387685 4.190712 40 H 4.716449 8.514364 2.161245 9.971973 6.020254 41 H 5.589516 9.419025 2.144021 9.810803 5.315623 42 H 1.080335 6.930102 4.875719 8.206684 3.150129 43 H 7.622413 1.079864 9.812695 2.942947 8.518580 44 H 3.134926 8.552284 5.900678 8.603013 1.080376 45 H 9.178571 2.745564 11.343457 2.162024 9.655621 46 H 7.215418 4.024599 8.804415 2.146264 6.909534 47 H 10.891817 5.076190 13.183345 3.404405 10.994652 48 H 9.318950 5.884806 11.090393 3.404816 8.700971 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804439 6.147603 8.073927 7.526055 8.390385 33 H 5.750855 4.818814 6.824225 6.056727 6.956169 34 H 7.015361 6.353433 8.221920 7.663044 8.508035 35 H 6.210167 4.757895 7.160908 5.938335 7.045189 36 H 7.669212 6.419459 8.737484 7.657825 8.733871 37 H 6.493533 5.652886 7.607510 6.899535 7.785961 38 H 6.944188 5.172160 7.784661 6.247567 7.483267 39 H 8.780681 6.968258 9.661214 8.040871 9.333664 40 H 11.149540 10.204549 12.379701 11.532021 12.556112 41 H 11.192520 9.447412 12.121027 10.522506 11.817635 42 H 9.263633 8.440844 10.375382 9.645418 10.549602 43 H 2.930433 4.299431 4.259045 5.300315 5.283880 44 H 9.809222 8.158602 10.519603 8.993351 10.147746 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270202 3.313890 0.000000 34 H 9.872141 2.594755 1.778499 0.000000 35 H 8.294521 3.058488 4.278964 4.728823 0.000000 36 H 10.021376 2.493459 4.742647 4.532197 1.775994 37 H 9.104885 2.475118 4.897098 4.856677 1.774472 38 H 8.649808 4.034889 2.569639 3.478568 3.478435 39 H 10.484002 4.302101 4.508533 4.618770 3.515549 40 H 13.915353 4.512819 6.141365 4.679021 6.467933 41 H 12.962960 5.792882 6.572434 6.160343 5.545503 42 H 11.829380 4.755473 3.633458 2.541227 6.740833 43 H 6.623986 5.157240 4.670337 5.287170 5.937301 44 H 11.132262 6.907449 4.774205 5.187605 7.119972 45 H 4.583848 6.829577 6.007211 7.069104 6.643156 46 H 4.598122 5.586607 4.273224 5.818319 3.954908 47 H 2.675286 8.948480 7.739491 9.080381 8.161444 48 H 2.675750 8.057718 6.507025 8.166133 6.183139 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977560 4.813984 0.000000 39 H 3.143456 4.684462 2.397731 0.000000 40 H 4.979163 6.186083 6.023260 4.948233 0.000000 41 H 4.515230 6.282296 4.737408 2.494678 4.297680 42 H 6.246872 7.042613 4.523137 5.258061 4.312533 43 H 6.830864 5.624806 6.643541 8.317713 9.353722 44 H 7.182705 8.308125 3.710952 4.566054 6.818782 45 H 7.950172 6.656995 7.497085 9.292720 11.200892 46 H 5.626267 5.096608 4.213235 5.940990 9.436984 47 H 9.706104 8.494188 8.831162 10.722235 13.289934 48 H 7.927307 7.346514 6.302376 8.005958 11.860444 41 42 43 44 45 41 H 0.000000 42 H 6.046275 0.000000 43 H 10.462236 7.600830 0.000000 44 H 5.546783 4.165933 9.359573 0.000000 45 H 11.636247 9.358027 2.296331 10.332067 0.000000 46 H 8.423900 7.820561 4.765338 7.320382 4.294493 47 H 13.174235 11.229074 4.716375 11.492235 2.455400 48 H 10.457955 10.006368 6.316257 8.899230 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833543 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691252086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269971616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3032 1639. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000003023 -0.000002055 2 9 0.000000239 -0.000002029 -0.000000331 3 9 -0.000000346 0.000001773 0.000000260 4 8 -0.000000233 0.000001480 0.000000518 5 7 -0.000000184 -0.000000769 0.000002767 6 7 -0.000000061 -0.000000519 -0.000001400 7 7 0.000000254 0.000000573 0.000003525 8 7 0.000000182 -0.000001019 0.000005058 9 7 -0.000000552 0.000001815 -0.000000308 10 6 -0.000000032 0.000000144 0.000000192 11 6 0.000000098 -0.000000429 -0.000001644 12 6 0.000000278 -0.000001205 0.000001219 13 6 -0.000000177 0.000000635 0.000000055 14 6 -0.000000243 0.000001000 -0.000002897 15 6 0.000000397 -0.000001025 -0.000001694 16 6 0.000000253 -0.000000526 -0.000000015 17 6 -0.000000356 0.000002199 0.000000482 18 6 -0.000000002 -0.000001365 -0.000001631 19 6 -0.000000105 -0.000000139 -0.000000101 20 6 -0.000000366 0.000002515 0.000000505 21 6 0.000000331 -0.000001438 0.000003863 22 6 0.000000488 -0.000002954 -0.000001753 23 6 -0.000000103 0.000001399 0.000000336 24 6 0.000000227 -0.000000766 -0.000001288 25 6 0.000000094 0.000000534 0.000005291 26 6 0.000000299 -0.000001604 -0.000001757 27 6 -0.000000218 0.000000971 -0.000000846 28 6 -0.000000052 -0.000001051 -0.000001357 29 6 -0.000000337 0.000001474 -0.000000359 30 6 -0.000000165 0.000000655 -0.000000890 31 6 0.000000288 0.000001324 -0.000000723 32 1 0.000000226 -0.000001315 -0.000001969 33 1 0.000000255 -0.000001297 0.000001508 34 1 0.000000309 -0.000002384 0.000000960 35 1 -0.000000376 0.000001967 -0.000002418 36 1 -0.000000298 0.000001570 -0.000002781 37 1 -0.000000167 0.000000637 -0.000004042 38 1 -0.000000224 0.000001705 0.000001757 39 1 -0.000000457 0.000003009 0.000000677 40 1 0.000000196 -0.000001097 -0.000000227 41 1 -0.000000617 0.000003773 0.000000770 42 1 0.000000366 -0.000002556 0.000003299 43 1 0.000000644 -0.000003914 -0.000002088 44 1 -0.000000123 0.000001470 0.000005922 45 1 0.000000391 -0.000002792 -0.000002290 46 1 -0.000000253 0.000001505 -0.000000351 47 1 0.000000289 -0.000001628 -0.000001795 48 1 -0.000000439 0.000002715 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001629 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 0.000000091 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 167 228 DE= -1.05D-11 DEPred=-4.54D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00298 0.00329 0.00451 0.00539 0.00579 Eigenvalues --- 0.00717 0.01104 0.01333 0.01511 0.01637 Eigenvalues --- 0.01862 0.01949 0.02015 0.02101 0.02134 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02290 0.02324 0.02455 0.02517 Eigenvalues --- 0.02562 0.02804 0.03815 0.04157 0.04925 Eigenvalues --- 0.05013 0.05409 0.05507 0.05619 0.05660 Eigenvalues --- 0.05767 0.06017 0.06611 0.07106 0.07549 Eigenvalues --- 0.07953 0.08708 0.09207 0.09360 0.12769 Eigenvalues --- 0.14622 0.15368 0.15491 0.15947 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16050 0.16178 0.16221 0.16457 0.17322 Eigenvalues --- 0.18336 0.20071 0.22044 0.22138 0.22642 Eigenvalues --- 0.23072 0.23138 0.23340 0.24098 0.24279 Eigenvalues --- 0.24610 0.24920 0.24976 0.25268 0.25360 Eigenvalues --- 0.25945 0.26134 0.26773 0.27893 0.28547 Eigenvalues --- 0.29397 0.29865 0.31373 0.31433 0.32281 Eigenvalues --- 0.33221 0.33824 0.34427 0.34530 0.34540 Eigenvalues --- 0.34665 0.34758 0.34911 0.35414 0.35465 Eigenvalues --- 0.35505 0.35544 0.35630 0.35686 0.35735 Eigenvalues --- 0.35796 0.36078 0.36323 0.36384 0.36643 Eigenvalues --- 0.37341 0.40931 0.42244 0.42888 0.43327 Eigenvalues --- 0.43664 0.44332 0.45114 0.46114 0.46775 Eigenvalues --- 0.47004 0.47679 0.47749 0.47996 0.48564 Eigenvalues --- 0.48962 0.49491 0.49906 0.50966 0.52414 Eigenvalues --- 0.52698 0.53676 0.55355 0.56535 0.61441 Eigenvalues --- 0.65950 0.66688 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.22565630D-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: 0.52940 0.47060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 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-0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D86 -3.12322 0.00000 0.00000 -0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 -0.00000 0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 -0.00000 -0.00000 0.00404 D89 -2.92718 0.00000 0.00003 -0.00000 0.00003 -2.92716 D90 0.21607 0.00000 0.00003 -0.00000 0.00003 0.21610 D91 0.22926 0.00000 0.00003 -0.00000 0.00003 0.22929 D92 -2.91067 0.00000 0.00003 -0.00000 0.00003 -2.91064 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02448 0.00000 0.00000 0.00000 0.00000 0.02448 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 -0.00000 0.00000 -3.11877 D105 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 0.00000 -0.00000 0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 -0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-3.194746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761002 -1.705553 2.595673 2 9 0 -3.549852 -0.990146 1.769165 3 9 0 -6.992512 -0.954766 -1.395879 4 8 0 -0.814900 0.233606 -1.268218 5 7 0 -2.115215 2.018404 0.699901 6 7 0 1.554681 -1.054360 0.250357 7 7 0 -1.846388 2.725111 -0.422554 8 7 0 -3.654805 3.571696 0.625277 9 7 0 8.629489 0.996603 -1.668670 10 6 0 -1.513364 -0.223577 -0.136430 11 6 0 -0.879280 -1.582877 0.286731 12 6 0 -1.363345 0.816522 1.001548 13 6 0 -2.998601 -0.432828 -0.467605 14 6 0 -0.818251 -2.562405 -0.889797 15 6 0 0.488378 -1.411243 0.896966 16 6 0 -3.943178 -0.800837 0.488946 17 6 0 -3.470811 -0.251706 -1.767519 18 6 0 2.657451 -0.985971 1.075775 19 6 0 -5.286567 -0.982323 0.210846 20 6 0 -4.810230 -0.423477 -2.099734 21 6 0 -3.199263 2.529232 1.301100 22 6 0 2.415490 -1.303204 2.383773 23 6 0 -5.696063 -0.785850 -1.098632 24 6 0 3.952193 -0.574304 0.499657 25 6 0 -2.796618 3.644118 -0.421158 26 6 0 5.150537 -0.725454 1.208369 27 6 0 3.987701 -0.017310 -0.784477 28 6 0 6.355406 -0.321102 0.656561 29 6 0 5.187306 0.388533 -1.347606 30 6 0 6.376833 0.239175 -0.626053 31 6 0 7.622642 0.657830 -1.202971 32 1 0 -1.531812 -1.999891 1.058724 33 1 0 -0.308641 1.079689 1.102025 34 1 0 -1.729302 0.428583 1.951050 35 1 0 -0.158114 -2.178126 -1.668094 36 1 0 -1.813812 -2.713988 -1.313591 37 1 0 -0.436527 -3.528278 -0.550809 38 1 0 -1.009726 1.181077 -1.368044 39 1 0 -2.757264 0.025060 -2.533757 40 1 0 -5.983807 -1.264688 0.989166 41 1 0 -5.164390 -0.280460 -3.113261 42 1 0 -3.607908 2.119685 2.213462 43 1 0 3.100198 -1.310110 3.218779 44 1 0 -2.865153 4.390450 -1.199299 45 1 0 5.151544 -1.173509 2.195786 46 1 0 3.060976 0.095123 -1.334478 47 1 0 7.278845 -0.442848 1.211044 48 1 0 5.206629 0.821510 -2.341271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447289 0.000000 3 F 8.752893 4.676608 0.000000 4 O 4.601462 4.266524 6.292171 0.000000 5 N 5.072912 3.500412 6.084411 2.958009 0.000000 6 N 2.560173 5.326083 8.704856 3.095131 4.807506 7 N 5.961456 4.637732 6.400894 2.826077 1.353369 8 N 7.157594 4.704242 5.976137 4.774225 2.188291 9 N 9.348762 12.810239 15.745767 9.483617 11.050017 10 C 3.851413 2.892439 5.669383 1.406347 2.467419 11 C 2.834922 3.111413 6.371601 2.391991 3.829814 12 C 3.662642 2.938383 6.369665 2.406744 1.449421 13 C 5.013793 2.370152 4.133453 2.419435 2.855167 14 C 3.921318 4.123556 6.400166 2.821505 5.019270 15 C 1.745436 4.152753 7.837680 3.015308 4.310454 16 C 5.233175 1.352592 3.588132 3.734143 3.366611 17 C 6.249749 3.613817 3.610372 2.745669 3.616518 18 C 2.534641 6.245912 9.961517 4.363358 5.652070 19 C 6.540914 2.333366 2.343623 4.864353 4.393292 20 C 7.397918 4.108289 2.353728 4.133502 4.589536 21 C 5.940792 3.567635 5.813835 4.190045 1.340725 22 C 1.715843 6.005086 10.144835 5.112165 5.864793 23 C 7.495827 3.587787 1.340772 4.989369 4.890913 24 C 3.982048 7.620056 11.114152 5.148133 6.601188 25 C 7.097669 5.180857 6.301217 4.034391 2.089026 26 C 4.706721 8.722461 12.421285 6.529909 7.783216 27 C 4.968618 8.017618 11.037106 4.833419 6.602507 28 C 6.080643 9.989977 13.519651 7.444848 8.787867 29 C 6.287035 9.378323 12.253764 6.004729 7.757292 30 C 6.760107 10.285299 13.444609 7.220348 8.777169 31 C 8.191299 11.677929 14.705115 8.448451 10.014886 32 H 2.775940 2.365755 6.077549 3.304108 4.076250 33 H 3.336569 3.903170 7.419747 2.567139 2.075235 34 H 3.342407 2.315227 6.388816 3.352288 2.059571 35 H 4.387232 4.972920 6.948360 2.531348 5.200819 36 H 4.788418 3.935587 5.469970 3.112587 5.151751 37 H 3.828414 4.638662 7.093522 3.848326 5.928571 38 H 5.213364 4.583506 6.352663 0.972432 2.489904 39 H 6.456336 4.491545 4.493568 2.327630 3.852557 40 H 6.947494 2.570585 2.608060 5.835946 5.082162 41 H 8.350633 5.191191 2.597330 4.752527 5.396522 42 H 5.819442 3.141945 5.825386 4.845646 2.128205 43 H 2.452850 6.813730 11.103338 6.151763 6.680141 44 H 8.044381 6.183155 6.756113 4.635477 3.129852 45 H 4.440702 8.713777 12.665938 7.041146 8.076619 46 H 4.896775 7.383323 10.108346 3.878915 5.884783 47 H 6.781880 10.856874 14.516533 8.491939 9.724578 48 H 7.107957 9.841429 12.363978 6.144581 8.018147 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611965 10.690394 12.759199 0.000000 10 C 3.201985 2.981196 4.423806 10.330250 0.000000 11 C 2.490948 4.471816 5.864108 10.044600 1.558469 12 C 3.546740 2.429837 3.603241 10.345010 1.548969 13 C 4.651253 3.361874 4.202523 11.777025 1.536031 14 C 3.033967 5.406774 6.925942 10.125857 2.553597 15 C 1.297101 4.929674 6.486097 8.868928 2.546651 16 C 5.508871 4.202341 4.384151 12.882471 2.574552 17 C 5.474637 3.648167 4.514170 12.164921 2.548105 18 C 1.379164 6.025088 7.798708 6.864970 4.409806 19 C 6.841742 5.097166 4.855254 14.181162 3.864370 20 C 6.814179 4.637984 4.972132 13.521408 3.842375 21 C 6.045343 2.199915 1.323249 12.291780 3.533653 22 C 2.313953 6.501260 7.981568 7.766929 4.790920 23 C 7.380051 5.253944 5.111438 14.447266 4.328620 24 C 2.457777 6.734994 8.664382 5.389479 5.513613 25 C 6.438978 1.321936 1.355270 11.794979 4.084957 26 C 3.735792 7.970148 9.815270 4.831763 6.816740 27 C 2.840060 6.456659 8.560156 4.832805 5.542944 28 C 4.873359 8.815516 10.740539 3.509202 7.909229 29 C 4.222722 7.469147 9.602484 3.510193 6.836710 30 C 5.068972 8.593174 10.644495 2.595227 7.918907 31 C 6.470232 9.723436 11.790416 1.159907 9.240184 32 H 3.327751 4.961732 5.978089 10.939364 2.141034 33 H 2.958289 2.719635 4.199309 9.358089 2.164170 34 H 3.984473 3.304807 3.917192 10.987701 2.197616 35 H 2.806595 5.333232 7.109631 9.343493 2.828950 36 H 4.067805 5.511697 6.830687 11.088602 2.770943 37 H 3.275217 6.411632 7.883535 10.193959 3.500334 38 H 3.767305 1.994491 4.084707 9.645666 1.934832 39 H 5.244932 3.546427 4.833601 11.460821 2.712247 40 H 7.577524 5.918588 5.380267 15.024178 4.726070 41 H 7.553725 5.223265 5.576255 13.927987 4.711129 42 H 6.370296 3.227705 2.152409 12.887441 3.924281 43 H 3.356420 7.349219 8.728593 7.731826 5.807145 44 H 7.161173 2.101088 2.150113 11.994387 4.924051 45 H 4.091004 8.427692 10.125969 5.633783 7.124788 46 H 2.470210 5.641866 7.812100 5.650901 4.739354 47 H 5.836345 9.796657 11.662092 3.491276 8.897568 48 H 4.855115 7.553159 9.741095 3.492710 7.149254 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843075 4.491967 17 C 3.564827 3.640090 1.394835 3.625714 4.911129 18 C 3.672513 4.406960 5.888881 4.292915 2.217589 19 C 4.448663 4.387793 2.448884 4.865586 5.831358 20 C 4.742551 4.799641 2.438428 4.687734 6.166939 21 C 4.829151 2.528576 3.455775 6.032745 5.411964 22 C 3.915522 4.547898 6.180639 4.770632 2.436396 23 C 5.075025 5.074524 2.792690 5.195460 6.528464 24 C 4.940211 5.517358 7.019199 5.351660 3.585573 25 C 5.612376 3.474718 4.082210 6.531040 6.171331 26 C 6.159812 6.697098 8.324841 6.588104 4.722605 27 C 5.223600 5.702531 7.005818 5.439281 4.124992 28 C 7.353199 7.809759 9.421979 7.673071 5.972288 29 C 6.584905 6.972283 8.273941 6.707036 5.509738 30 C 7.536858 7.930496 9.400822 7.725778 6.302171 31 C 8.917548 9.253813 10.702388 9.039727 7.719360 32 H 1.093467 2.822027 2.633788 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182332 2.623362 34 H 2.745627 1.089025 2.864096 4.224504 3.068250 35 H 2.166967 4.188972 3.543389 1.090504 2.754196 36 H 2.171127 4.245855 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423409 2.714977 3.778761 3.754292 39 H 3.750659 3.881727 2.129997 3.627307 4.936297 40 H 5.162446 5.067569 3.424270 5.647790 6.474501 41 H 5.623024 5.708148 3.422477 5.388876 7.022419 42 H 4.986648 2.864443 3.751625 6.271711 5.565984 43 H 4.950510 5.418662 7.180139 5.814024 3.496089 44 H 6.467814 4.457815 4.880286 7.254502 7.021406 45 H 6.338999 6.915939 8.606226 6.862092 4.846500 46 H 4.579260 5.054904 6.143995 4.723198 3.723807 47 H 8.289091 8.735981 10.413639 8.629544 6.866358 48 H 7.051649 7.371501 8.509394 7.060937 6.142740 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795518 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507472 4.150154 6.834363 4.228063 4.783239 22 C 6.653977 7.279245 1.367493 8.009136 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898627 7.768214 1.475717 9.252274 9.141096 25 C 4.679798 4.176682 7.309268 5.291808 4.839171 26 C 9.122440 9.132797 2.510165 10.487811 10.500076 27 C 8.070587 7.526667 2.483629 9.377312 8.904968 28 C 10.311115 10.121044 3.780564 11.669251 11.501264 29 C 9.388996 8.691905 3.763270 10.677548 10.058617 30 C 10.432041 9.925724 4.269778 11.757013 11.303151 31 C 11.779579 11.144984 5.705076 13.089563 12.511982 32 H 2.752647 3.847534 4.310249 3.981523 4.817568 33 H 4.137886 4.472831 3.614601 5.461304 5.724951 34 H 2.924119 4.162140 4.691553 4.203939 5.160133 35 H 4.569076 3.833398 4.108218 5.591189 4.990720 36 H 3.382823 3.002421 5.356052 4.169245 3.852659 37 H 4.562525 4.628519 4.322244 5.530362 5.582852 38 H 3.997691 2.875654 4.910859 5.046242 4.189724 39 H 3.350407 1.082991 6.585594 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839015 2.163343 8.900952 3.399592 1.083106 42 H 3.408197 4.635785 7.084783 4.055961 5.149457 43 H 7.571030 8.316342 2.212138 8.915881 9.573273 44 H 5.564330 4.715858 8.036232 6.059575 5.269535 45 H 9.261002 9.534281 2.740455 10.626886 10.874326 46 H 7.292859 6.555308 2.672250 8.557476 7.925304 47 H 11.250929 11.156321 4.655166 12.616696 12.534247 48 H 9.713964 8.762360 4.630497 10.948711 10.096821 21 22 23 24 25 21 C 0.000000 22 C 6.883690 0.000000 23 C 4.794006 8.842629 0.000000 24 C 7.836936 2.538236 9.782030 0.000000 25 C 2.090758 7.714253 5.337637 8.011831 0.000000 26 C 8.962183 3.032466 11.089392 1.400410 9.214434 27 C 7.904869 3.763400 9.719292 1.400180 7.717839 28 C 9.991573 4.412564 12.187477 2.421604 10.032148 29 C 9.051672 4.946526 10.949377 2.421763 8.671804 30 C 10.032940 5.208668 12.125544 2.794253 9.787125 31 C 11.264375 6.620031 13.397126 4.229573 10.866928 32 H 4.832400 4.221649 4.844487 5.693783 5.970312 33 H 3.239830 3.839524 6.111255 4.610125 3.884123 34 H 2.644985 4.512830 5.148845 5.949093 4.135964 35 H 6.342233 4.879196 5.738606 4.915894 6.512686 36 H 6.020585 5.792046 4.340023 6.411936 6.495218 37 H 6.910550 4.657974 5.956823 5.393542 7.551828 38 H 3.706201 5.655076 5.089512 5.584829 3.186871 39 H 4.601344 7.259736 3.369525 7.387669 4.190728 40 H 4.716441 8.514376 2.161245 9.971978 6.020263 41 H 5.589515 9.419021 2.144021 9.810790 5.315644 42 H 1.080335 6.930115 4.875704 8.206694 3.150129 43 H 7.622417 1.079864 9.812700 2.942946 8.518565 44 H 3.134926 8.552268 5.900701 8.602991 1.080376 45 H 9.178601 2.745569 11.343458 2.162023 9.655631 46 H 7.215383 4.024594 8.804400 2.146265 6.909481 47 H 10.891837 5.076192 13.183341 3.404404 10.994650 48 H 9.318916 5.884802 11.090376 3.404816 8.700914 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804438 6.147605 8.073926 7.526057 8.390385 33 H 5.750868 4.818802 6.824235 6.056717 6.956168 34 H 7.015380 6.353429 8.221936 7.663041 8.508041 35 H 6.210158 4.757908 7.160901 5.938347 7.045192 36 H 7.669204 6.419469 8.737478 7.657835 8.733873 37 H 6.493520 5.652901 7.607501 6.899549 7.785964 38 H 6.944178 5.172133 7.784648 6.247539 7.483247 39 H 8.780666 6.968238 9.661197 8.040849 9.333644 40 H 11.149548 10.204545 12.379707 11.532016 12.556112 41 H 11.192507 9.447393 12.121011 10.522485 11.817616 42 H 9.263660 8.440833 10.375404 9.645407 10.549607 43 H 2.930437 4.299425 4.259046 5.300309 5.283876 44 H 9.809212 8.158556 10.519585 8.993299 10.147709 45 H 1.084319 3.401955 2.131923 3.872580 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270201 3.313885 0.000000 34 H 9.872145 2.594752 1.778499 0.000000 35 H 8.294525 3.058488 4.278969 4.728824 0.000000 36 H 10.021379 2.493458 4.742649 4.532194 1.775994 37 H 9.104889 2.475119 4.897098 4.856678 1.774472 38 H 8.649787 4.034889 2.569638 3.478567 3.478436 39 H 10.483980 4.302102 4.508537 4.618770 3.515535 40 H 13.915350 4.512828 6.141363 4.679017 6.467928 41 H 12.962938 5.792885 6.572437 6.160342 5.545488 42 H 11.829382 4.755471 3.633462 2.541229 6.740826 43 H 6.623983 5.157243 4.670329 5.287179 5.937303 44 H 11.132220 6.907455 4.774200 5.187606 7.119974 45 H 4.583850 6.829573 6.007232 7.069132 6.643139 46 H 4.598122 5.586609 4.273200 5.818304 3.954934 47 H 2.675286 8.948479 7.739506 9.080403 8.161433 48 H 2.675750 8.057720 6.507007 8.166122 6.183158 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977568 4.813985 0.000000 39 H 3.143453 4.684455 2.397738 0.000000 40 H 4.979158 6.186088 6.023262 4.948233 0.000000 41 H 4.515224 6.282290 4.737414 2.494678 4.297680 42 H 6.246861 7.042609 4.523132 5.258054 4.312513 43 H 6.830866 5.624809 6.643526 8.317705 9.353736 44 H 7.182718 8.308130 3.710952 4.566076 6.818795 45 H 7.950156 6.656970 7.497080 9.292707 11.200905 46 H 5.626286 5.096636 4.213198 5.940968 9.436975 47 H 9.706094 8.494173 8.831152 10.722219 13.289943 48 H 7.927323 7.346537 6.302343 8.005934 11.860433 41 42 43 44 45 41 H 0.000000 42 H 6.046264 0.000000 43 H 10.462232 7.600845 0.000000 44 H 5.546814 4.165933 9.359552 0.000000 45 H 11.636236 9.358068 2.296343 10.332071 0.000000 46 H 8.423881 7.820534 4.765330 7.320322 4.294493 47 H 13.174220 11.229106 4.716380 11.492225 2.455401 48 H 10.457931 10.006344 6.316249 8.899163 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833535 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693105229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271824683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2314 1773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000491 -0.000003108 -0.000001985 2 9 0.000000282 -0.000002047 -0.000000460 3 9 -0.000000261 0.000001774 0.000000302 4 8 -0.000000203 0.000001471 0.000000511 5 7 0.000000014 -0.000000820 0.000002862 6 7 0.000000204 -0.000000321 -0.000001491 7 7 0.000000023 0.000000654 0.000003490 8 7 0.000000161 -0.000000869 0.000005147 9 7 -0.000000349 0.000001803 -0.000000354 10 6 0.000000034 0.000000197 0.000000106 11 6 -0.000000005 -0.000000438 -0.000001720 12 6 0.000000269 -0.000001263 0.000001320 13 6 -0.000000052 0.000000629 0.000000121 14 6 -0.000000223 0.000001006 -0.000002857 15 6 0.000000199 -0.000001095 -0.000001603 16 6 0.000000094 -0.000000605 0.000000245 17 6 -0.000000438 0.000002196 0.000000310 18 6 0.000000066 -0.000001387 -0.000001525 19 6 -0.000000050 -0.000000164 -0.000000135 20 6 -0.000000402 0.000002543 0.000000554 21 6 0.000000211 -0.000001395 0.000003872 22 6 0.000000454 -0.000002937 -0.000001937 23 6 -0.000000190 0.000001403 0.000000246 24 6 0.000000157 -0.000000732 -0.000001285 25 6 0.000000185 0.000000420 0.000005087 26 6 0.000000197 -0.000001557 -0.000001764 27 6 -0.000000160 0.000000857 -0.000000725 28 6 0.000000034 -0.000000955 -0.000001406 29 6 -0.000000237 0.000001440 -0.000000407 30 6 -0.000000124 0.000000646 -0.000000928 31 6 -0.000000120 0.000001268 -0.000000578 32 1 0.000000161 -0.000001291 -0.000001937 33 1 0.000000303 -0.000001319 0.000001480 34 1 0.000000327 -0.000002385 0.000000992 35 1 -0.000000353 0.000001984 -0.000002451 36 1 -0.000000307 0.000001579 -0.000002780 37 1 -0.000000167 0.000000645 -0.000004022 38 1 -0.000000255 0.000001684 0.000001762 39 1 -0.000000449 0.000003049 0.000000683 40 1 0.000000192 -0.000001108 -0.000000243 41 1 -0.000000591 0.000003791 0.000000788 42 1 0.000000455 -0.000002575 0.000003299 43 1 0.000000579 -0.000003937 -0.000002114 44 1 -0.000000154 0.000001452 0.000005924 45 1 0.000000406 -0.000002719 -0.000002287 46 1 -0.000000242 0.000001475 -0.000000380 47 1 0.000000264 -0.000001582 -0.000001793 48 1 -0.000000428 0.000002646 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001625 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 0.000000059 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= -2.18D-11 DEPred=-3.19D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00298 0.00329 0.00451 0.00539 0.00579 Eigenvalues --- 0.00717 0.01104 0.01333 0.01511 0.01637 Eigenvalues --- 0.01862 0.01949 0.02015 0.02101 0.02134 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02290 0.02324 0.02455 0.02517 Eigenvalues --- 0.02562 0.02804 0.03815 0.04157 0.04925 Eigenvalues --- 0.05013 0.05409 0.05507 0.05619 0.05660 Eigenvalues --- 0.05767 0.06017 0.06611 0.07106 0.07549 Eigenvalues --- 0.07953 0.08708 0.09207 0.09360 0.12769 Eigenvalues --- 0.14622 0.15368 0.15491 0.15947 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16050 0.16178 0.16221 0.16457 0.17322 Eigenvalues --- 0.18336 0.20071 0.22044 0.22138 0.22642 Eigenvalues --- 0.23072 0.23138 0.23340 0.24098 0.24279 Eigenvalues --- 0.24610 0.24920 0.24976 0.25268 0.25360 Eigenvalues --- 0.25945 0.26134 0.26773 0.27893 0.28547 Eigenvalues --- 0.29397 0.29865 0.31373 0.31433 0.32281 Eigenvalues --- 0.33221 0.33824 0.34427 0.34530 0.34540 Eigenvalues --- 0.34665 0.34758 0.34911 0.35414 0.35465 Eigenvalues --- 0.35505 0.35544 0.35630 0.35686 0.35735 Eigenvalues --- 0.35796 0.36078 0.36323 0.36384 0.36643 Eigenvalues --- 0.37341 0.40931 0.42244 0.42888 0.43327 Eigenvalues --- 0.43664 0.44332 0.45114 0.46114 0.46775 Eigenvalues --- 0.47004 0.47679 0.47749 0.47996 0.48564 Eigenvalues --- 0.48962 0.49491 0.49906 0.50966 0.52414 Eigenvalues --- 0.52698 0.53676 0.55355 0.56535 0.61441 Eigenvalues --- 0.65950 0.66688 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.95629676D-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= 2.97511158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87813 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.590484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705529 2.595670 2 9 0 -3.549849 -0.990167 1.769156 3 9 0 -6.992508 -0.954781 -1.395889 4 8 0 -0.814903 0.233631 -1.268213 5 7 0 -2.115235 2.018406 0.699919 6 7 0 1.554687 -1.054349 0.250353 7 7 0 -1.846420 2.725118 -0.422536 8 7 0 -3.654836 3.571686 0.625310 9 7 0 8.629514 0.996539 -1.668682 10 6 0 -1.513367 -0.223565 -0.136430 11 6 0 -0.879275 -1.582864 0.286723 12 6 0 -1.363355 0.816527 1.001556 13 6 0 -2.998602 -0.432822 -0.467608 14 6 0 -0.818240 -2.562383 -0.889812 15 6 0 0.488382 -1.411227 0.896961 16 6 0 -3.943177 -0.800848 0.488939 17 6 0 -3.470813 -0.251690 -1.767520 18 6 0 2.657454 -0.985958 1.075774 19 6 0 -5.286564 -0.982342 0.210836 20 6 0 -4.810230 -0.423468 -2.099738 21 6 0 -3.199283 2.529223 1.301126 22 6 0 2.415489 -1.303182 2.383773 23 6 0 -5.696060 -0.785859 -1.098640 24 6 0 3.952200 -0.574302 0.499656 25 6 0 -2.796657 3.644118 -0.421131 26 6 0 5.150537 -0.725414 1.208388 27 6 0 3.987720 -0.017359 -0.784500 28 6 0 6.355410 -0.321078 0.656578 29 6 0 5.187329 0.388468 -1.347631 30 6 0 6.376849 0.239146 -0.626059 31 6 0 7.622663 0.657782 -1.202980 32 1 0 -1.531806 -1.999887 1.058711 33 1 0 -0.308653 1.079701 1.102034 34 1 0 -1.729308 0.428579 1.951056 35 1 0 -0.158103 -2.178096 -1.668106 36 1 0 -1.813799 -2.713968 -1.313609 37 1 0 -0.436511 -3.528257 -0.550831 38 1 0 -1.009739 1.181100 -1.368035 39 1 0 -2.757268 0.025090 -2.533755 40 1 0 -5.983802 -1.264721 0.989153 41 1 0 -5.164390 -0.280443 -3.113263 42 1 0 -3.607919 2.119669 2.213489 43 1 0 3.100193 -1.310088 3.218781 44 1 0 -2.865203 4.390452 -1.199270 45 1 0 5.151536 -1.173427 2.195825 46 1 0 3.061001 0.095046 -1.334517 47 1 0 7.278844 -0.442796 1.211077 48 1 0 5.206661 0.821404 -2.341314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447279 0.000000 3 F 8.752888 4.676608 0.000000 4 O 4.601456 4.266524 6.292172 0.000000 5 N 5.072898 3.500414 6.084410 2.958011 0.000000 6 N 2.560173 5.326085 8.704859 3.095140 4.807521 7 N 5.961446 4.637729 6.400883 2.826075 1.353370 8 N 7.157578 4.704243 5.976135 4.774229 2.188291 9 N 9.348764 12.810255 15.745782 9.483639 11.050073 10 C 3.851406 2.892438 5.669383 1.406347 2.467419 11 C 2.834923 3.111409 6.371600 2.391991 3.829814 12 C 3.662629 2.938386 6.369665 2.406744 1.449421 13 C 5.013787 2.370152 4.133453 2.419436 2.855166 14 C 3.921324 4.123551 6.400163 2.821506 5.019270 15 C 1.745436 4.152750 7.837679 3.015309 4.310456 16 C 5.233167 1.352592 3.588132 3.734143 3.366612 17 C 6.249745 3.613817 3.610372 2.745670 3.616516 18 C 2.534641 6.245912 9.961519 4.363363 5.652082 19 C 6.540907 2.333367 2.343623 4.864353 4.393293 20 C 7.397914 4.108290 2.353728 4.133503 4.589534 21 C 5.940774 3.567640 5.813840 4.190049 1.340725 22 C 1.715843 6.005080 10.144832 5.112164 5.864790 23 C 7.495821 3.587787 1.340772 4.989370 4.890912 24 C 3.982048 7.620061 11.114157 5.148144 6.601213 25 C 7.097657 5.180855 6.301205 4.034392 2.089026 26 C 4.706720 8.722458 12.421289 6.529915 7.783221 27 C 4.968621 8.017635 11.037118 4.833442 6.602568 28 C 6.080642 9.989979 13.519657 7.444858 8.787884 29 C 6.287037 9.378341 12.253778 6.004754 7.757358 30 C 6.760108 10.285310 13.444620 7.220366 8.777213 31 C 8.191300 11.677943 14.705128 8.448471 10.014937 32 H 2.775941 2.365748 6.077547 3.304108 4.076248 33 H 3.336557 3.903173 7.419748 2.567137 2.075236 34 H 3.342390 2.315232 6.388819 3.352288 2.059572 35 H 4.387238 4.972916 6.948359 2.531349 5.200820 36 H 4.788423 3.935581 5.469967 3.112587 5.151750 37 H 3.828425 4.638655 7.093518 3.848326 5.928571 38 H 5.213358 4.583506 6.352660 0.972432 2.489906 39 H 6.456334 4.491545 4.493567 2.327631 3.852553 40 H 6.947486 2.570585 2.608059 5.835947 5.082164 41 H 8.350630 5.191191 2.597330 4.752528 5.396518 42 H 5.819420 3.141956 5.825401 4.845650 2.128204 43 H 2.452849 6.813723 11.103334 6.151760 6.680137 44 H 8.044371 6.183151 6.756095 4.635477 3.129852 45 H 4.440700 8.713767 12.665939 7.041148 8.076602 46 H 4.896779 7.383347 10.108360 3.878947 5.884867 47 H 6.781879 10.856872 14.516538 8.491947 9.724583 48 H 7.107961 9.841455 12.363996 6.144612 8.018234 6 7 8 9 10 6 N 0.000000 7 N 5.128809 0.000000 8 N 6.977100 2.255001 0.000000 9 N 7.611965 10.690465 12.759273 0.000000 10 C 3.201993 2.981193 4.423807 10.330270 0.000000 11 C 2.490948 4.471814 5.864108 10.044600 1.558469 12 C 3.546753 2.429837 3.603241 10.345047 1.548969 13 C 4.651258 3.361865 4.202522 11.777043 1.536031 14 C 3.033962 5.406771 6.925942 10.125839 2.553597 15 C 1.297101 4.929678 6.486099 8.868928 2.546652 16 C 5.508874 4.202334 4.384152 12.882487 2.574552 17 C 5.474644 3.648153 4.514167 12.164940 2.548106 18 C 1.379164 6.025106 7.798721 6.864971 4.409811 19 C 6.841745 5.097158 4.855254 14.181178 3.864370 20 C 6.814184 4.637970 4.972129 13.521425 3.842375 21 C 6.045357 2.199915 1.323248 12.291839 3.533655 22 C 2.313952 6.501264 7.981565 7.766931 4.790918 23 C 7.380055 5.253932 5.111437 14.447282 4.328620 24 C 2.457777 6.735028 8.664410 5.389480 5.513623 25 C 6.438997 1.321936 1.355270 11.795060 4.084955 26 C 3.735795 7.970162 9.815277 4.831763 6.816744 27 C 2.840056 6.456732 8.560226 4.832806 5.542966 28 C 4.873361 8.815544 10.740560 3.509201 7.909236 29 C 4.222719 7.469227 9.602565 3.510194 6.836733 30 C 5.068971 8.593231 10.644550 2.595228 7.918923 31 C 6.470232 9.723502 11.790482 1.159907 9.240202 32 H 3.327751 4.961728 5.978086 10.939363 2.141033 33 H 2.958304 2.719639 4.199309 9.358130 2.164169 34 H 3.984481 3.304807 3.917191 10.987733 2.197617 35 H 2.806590 5.333232 7.109633 9.343475 2.828951 36 H 4.067802 5.511690 6.830686 11.088585 2.770942 37 H 3.275208 6.411630 7.883534 10.193928 3.500334 38 H 3.767319 1.994490 4.084710 9.645707 1.934832 39 H 5.244941 3.546412 4.833597 11.460841 2.712248 40 H 7.577526 5.918582 5.380268 15.024193 4.726070 41 H 7.553730 5.223249 5.576250 13.928004 4.711130 42 H 6.370306 3.227705 2.152409 12.887491 3.924285 43 H 3.356420 7.349222 8.728587 7.731831 5.807143 44 H 7.161194 2.101088 2.150113 11.994479 4.924047 45 H 4.091010 8.427683 10.125947 5.633781 7.124786 46 H 2.470203 5.641964 7.812196 5.650902 4.739384 47 H 5.836348 9.796673 11.662099 3.491275 8.897573 48 H 4.855111 7.553263 9.741204 3.492711 7.149283 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168585 3.087743 1.393788 3.843071 4.491966 17 C 3.564829 3.640089 1.394835 3.625716 4.911131 18 C 3.672514 4.406968 5.888884 4.292913 2.217590 19 C 4.448661 4.387794 2.448884 4.865581 5.831356 20 C 4.742551 4.799641 2.438428 4.687735 6.166940 21 C 4.829152 2.528576 3.455778 6.032746 5.411965 22 C 3.915522 4.547895 6.180637 4.770633 2.436396 23 C 5.075023 5.074524 2.792690 5.195458 6.528463 24 C 4.940212 5.517376 7.019207 5.351653 3.585573 25 C 5.612375 3.474718 4.082203 6.531038 6.171334 26 C 6.159815 6.697100 8.324845 6.588110 4.722607 27 C 5.223597 5.702576 7.005835 5.439255 4.124991 28 C 7.353202 7.809769 9.421986 7.673072 5.972289 29 C 6.584903 6.972329 8.273960 6.707009 5.509737 30 C 7.536858 7.930527 9.400836 7.725764 6.302172 31 C 8.917548 9.253847 10.702404 9.039711 7.719360 32 H 1.093467 2.822026 2.633787 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182333 2.623365 34 H 2.745626 1.089025 2.864097 4.224504 3.068249 35 H 2.166967 4.188973 3.543390 1.090504 2.754197 36 H 2.171127 4.245855 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423410 2.714975 3.778761 3.754295 39 H 3.750662 3.881725 2.129998 3.627312 4.936300 40 H 5.162443 5.067571 3.424270 5.647785 6.474498 41 H 5.623025 5.708147 3.422477 5.388878 7.022421 42 H 4.986650 2.864442 3.751634 6.271715 5.565982 43 H 4.950509 5.418657 7.180136 5.814026 3.496089 44 H 6.467812 4.457816 4.880276 7.254498 7.021410 45 H 6.339006 6.915924 8.606225 6.862112 4.846504 46 H 4.579255 5.054968 6.144019 4.723156 3.723805 47 H 8.289095 8.735983 10.413643 8.629551 6.866360 48 H 7.051645 7.371561 8.509418 7.060899 6.142737 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629251 6.795523 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134284 2.424456 0.000000 21 C 3.507477 4.150156 6.834372 4.228069 4.783242 22 C 6.653973 7.279245 1.367493 8.009133 8.549080 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898634 7.768223 1.475717 9.252280 9.141104 25 C 4.679792 4.176670 7.309286 5.291801 4.839157 26 C 9.122441 9.132804 2.510165 10.487812 10.500083 27 C 8.070603 7.526683 2.483629 9.377326 8.904982 28 C 10.311119 10.121054 3.780565 11.669256 11.501273 29 C 9.389015 8.691923 3.763271 10.677564 10.058632 30 C 10.432053 9.925739 4.269779 11.757025 11.303164 31 C 11.779594 11.145001 5.705076 13.089577 12.511997 32 H 2.752643 3.847535 4.310249 3.981520 4.817568 33 H 4.137888 4.472829 3.614613 5.461305 5.724950 34 H 2.924123 4.162141 4.691558 4.203943 5.160135 35 H 4.569074 3.833401 4.108216 5.591186 4.990722 36 H 3.382818 3.002423 5.356050 4.169240 3.852660 37 H 4.562520 4.628521 4.322239 5.530356 5.582853 38 H 3.997690 2.875649 4.910871 5.046241 4.189720 39 H 3.350408 1.082991 6.585601 3.865882 2.145746 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839016 2.163343 8.900957 3.399592 1.083106 42 H 3.408209 4.635794 7.084788 4.055976 5.149468 43 H 7.571025 8.316341 2.212138 8.915876 9.573271 44 H 5.564321 4.715841 8.036253 6.059563 5.269515 45 H 9.260998 9.534285 2.740456 10.626882 10.874331 46 H 7.292882 6.555327 2.672250 8.557495 7.925320 47 H 11.250930 11.156329 4.655166 12.616698 12.534255 48 H 9.713988 8.762381 4.630497 10.948733 10.096839 21 22 23 24 25 21 C 0.000000 22 C 6.883684 0.000000 23 C 4.794011 8.842626 0.000000 24 C 7.836959 2.538237 9.782036 0.000000 25 C 2.090758 7.714255 5.337626 8.011865 0.000000 26 C 8.962184 3.032464 11.089396 1.400410 9.214447 27 C 7.904930 3.763403 9.719305 1.400180 7.717916 28 C 9.991587 4.412563 12.187483 2.421604 10.032177 29 C 9.051740 4.946529 10.949393 2.421763 8.671891 30 C 10.032985 5.208670 12.125556 2.794253 9.787188 31 C 11.264428 6.620033 13.397140 4.229574 10.867001 32 H 4.832399 4.221649 4.844485 5.693783 5.970308 33 H 3.239829 3.839522 6.111255 4.610147 3.884126 34 H 2.644984 4.512823 5.148847 5.949106 4.135964 35 H 6.342236 4.879198 5.738604 4.915887 6.512686 36 H 6.020586 5.792048 4.340020 6.411930 6.495212 37 H 6.910551 4.657978 5.956820 5.393529 7.551826 38 H 3.706205 5.655077 5.089509 5.584850 3.186873 39 H 4.601345 7.259738 3.369525 7.387680 4.190715 40 H 4.716448 8.514372 2.161245 9.971982 6.020257 41 H 5.589517 9.419021 2.144021 9.810798 5.315628 42 H 1.080335 6.930104 4.875718 8.206711 3.150129 43 H 7.622408 1.079864 9.812696 2.942947 8.518566 44 H 3.134926 8.552273 5.900684 8.603030 1.080376 45 H 9.178577 2.745563 11.343458 2.162024 9.655619 46 H 7.215468 4.024600 8.804417 2.146264 6.909583 47 H 10.891838 5.076190 13.183346 3.404405 10.994666 48 H 9.319008 5.884807 11.090395 3.404817 8.701030 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804439 6.147603 8.073927 7.526055 8.390384 33 H 5.750870 4.818856 6.824247 6.056771 6.956204 34 H 7.015377 6.353467 8.221942 7.663081 8.508066 35 H 6.210166 4.757878 7.160903 5.938316 7.045177 36 H 7.669210 6.419446 8.737479 7.657810 8.733860 37 H 6.493526 5.652860 7.607498 6.899507 7.785940 38 H 6.944189 5.172177 7.784666 6.247586 7.483281 39 H 8.780676 6.968254 9.661209 8.040867 9.333660 40 H 11.149548 10.204558 12.379710 11.532032 12.556122 41 H 11.192515 9.447406 12.121021 10.522499 11.817629 42 H 9.263654 8.440886 10.375411 9.645466 10.549644 43 H 2.930432 4.299432 4.259045 5.300316 5.283881 44 H 9.809230 8.158639 10.519620 8.993396 10.147780 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270240 3.313886 0.000000 34 H 9.872175 2.594751 1.778500 0.000000 35 H 8.294508 3.058488 4.278969 4.728824 0.000000 36 H 10.021364 2.493458 4.742649 4.532193 1.775994 37 H 9.104861 2.475119 4.897099 4.856677 1.774472 38 H 8.649825 4.034889 2.569638 3.478568 3.478437 39 H 10.483998 4.302104 4.508534 4.618770 3.515541 40 H 13.915363 4.512823 6.141366 4.679021 6.467924 41 H 12.962953 5.792885 6.572435 6.160343 5.545491 42 H 11.829427 4.755471 3.633459 2.541228 6.740830 43 H 6.623988 5.157241 4.670326 5.287170 5.937306 44 H 11.132303 6.907449 4.774204 5.187606 7.119973 45 H 4.583849 6.829577 6.007214 7.069112 6.643161 46 H 4.598122 5.586606 4.273276 5.818358 3.954882 47 H 2.675286 8.948480 7.739508 9.080399 8.161443 48 H 2.675750 8.057716 6.507077 8.166175 6.183114 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977566 4.813985 0.000000 39 H 3.143458 4.684461 2.397732 0.000000 40 H 4.979152 6.186080 6.023261 4.948233 0.000000 41 H 4.515226 6.282292 4.737410 2.494678 4.297680 42 H 6.246866 7.042611 4.523136 5.258060 4.312530 43 H 6.830867 5.624813 6.643526 8.317705 9.353730 44 H 7.182709 8.308127 3.710953 4.566058 6.818785 45 H 7.950175 6.656997 7.497080 9.292715 11.200899 46 H 5.626249 5.096575 4.213260 5.940986 9.436995 47 H 9.706102 8.494179 8.831164 10.722230 13.289943 48 H 7.927288 7.346480 6.302403 8.005955 11.860455 41 42 43 44 45 41 H 0.000000 42 H 6.046274 0.000000 43 H 10.462231 7.600830 0.000000 44 H 5.546791 4.165933 9.359556 0.000000 45 H 11.636243 9.358036 2.296328 10.332063 0.000000 46 H 8.423894 7.820610 4.765339 7.320430 4.294493 47 H 13.174230 11.229098 4.716375 11.492247 2.455400 48 H 10.457948 10.006425 6.316259 8.899290 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833545 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685197915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2263917508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2216 2151. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000352 -0.000003042 -0.000002194 2 9 0.000000236 -0.000002045 -0.000000341 3 9 -0.000000412 0.000001756 0.000000261 4 8 -0.000000279 0.000001538 0.000000549 5 7 0.000000130 -0.000001131 0.000002810 6 7 -0.000000240 -0.000000550 -0.000001287 7 7 0.000000079 0.000000441 0.000003863 8 7 0.000000095 -0.000000732 0.000004825 9 7 -0.000000464 0.000001856 -0.000000346 10 6 -0.000000085 0.000000119 0.000000286 11 6 0.000000108 -0.000000375 -0.000001515 12 6 0.000000308 -0.000001140 0.000001216 13 6 -0.000000290 0.000000597 -0.000000040 14 6 -0.000000244 0.000001010 -0.000002865 15 6 0.000000285 -0.000001034 -0.000001767 16 6 0.000000336 -0.000000460 -0.000000259 17 6 -0.000000222 0.000002174 0.000000721 18 6 0.000000045 -0.000001369 -0.000001647 19 6 -0.000000052 -0.000000140 -0.000000081 20 6 -0.000000363 0.000002528 0.000000509 21 6 0.000000621 -0.000001395 0.000003586 22 6 0.000000525 -0.000002950 -0.000001753 23 6 -0.000000088 0.000001411 0.000000388 24 6 0.000000138 -0.000000737 -0.000001377 25 6 -0.000000137 0.000000660 0.000005349 26 6 0.000000447 -0.000001553 -0.000001777 27 6 -0.000000199 0.000000971 -0.000000896 28 6 0.000000066 -0.000000922 -0.000001565 29 6 -0.000000228 0.000001443 -0.000000283 30 6 -0.000000058 0.000000625 -0.000000797 31 6 -0.000000078 0.000001192 -0.000000556 32 1 0.000000300 -0.000001286 -0.000002033 33 1 0.000000171 -0.000001300 0.000001520 34 1 0.000000346 -0.000002316 0.000000872 35 1 -0.000000370 0.000001956 -0.000002440 36 1 -0.000000275 0.000001568 -0.000002782 37 1 -0.000000163 0.000000619 -0.000004058 38 1 -0.000000191 0.000001642 0.000001712 39 1 -0.000000485 0.000002988 0.000000698 40 1 0.000000166 -0.000001098 -0.000000218 41 1 -0.000000639 0.000003775 0.000000728 42 1 0.000000328 -0.000002613 0.000003397 43 1 0.000000699 -0.000003915 -0.000002024 44 1 -0.000000130 0.000001459 0.000005948 45 1 0.000000389 -0.000002846 -0.000002227 46 1 -0.000000235 0.000001527 -0.000000335 47 1 0.000000208 -0.000001644 -0.000001842 48 1 -0.000000454 0.000002739 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001629 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 0.000000090 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 167 230 DE= 3.18D-12 DEPred=-1.59D-11 R=-2.00D-01 Trust test=-2.00D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00302 0.00330 0.00450 0.00539 0.00573 Eigenvalues --- 0.00715 0.01107 0.01335 0.01513 0.01635 Eigenvalues --- 0.01863 0.01951 0.02016 0.02101 0.02135 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02289 0.02324 0.02456 0.02517 Eigenvalues --- 0.02563 0.02809 0.03815 0.04166 0.04927 Eigenvalues --- 0.05013 0.05418 0.05506 0.05618 0.05660 Eigenvalues --- 0.05770 0.06017 0.06613 0.07109 0.07549 Eigenvalues --- 0.07953 0.08708 0.09221 0.09362 0.12798 Eigenvalues --- 0.14622 0.15368 0.15504 0.15952 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16020 Eigenvalues --- 0.16051 0.16178 0.16227 0.16459 0.17322 Eigenvalues --- 0.18337 0.20085 0.22046 0.22138 0.22639 Eigenvalues --- 0.23072 0.23142 0.23343 0.24099 0.24280 Eigenvalues --- 0.24610 0.24923 0.24976 0.25284 0.25362 Eigenvalues --- 0.25945 0.26132 0.26772 0.27911 0.28553 Eigenvalues --- 0.29405 0.29864 0.31392 0.31468 0.32286 Eigenvalues --- 0.33227 0.33827 0.34439 0.34530 0.34540 Eigenvalues --- 0.34667 0.34758 0.34920 0.35422 0.35469 Eigenvalues --- 0.35508 0.35545 0.35629 0.35686 0.35735 Eigenvalues --- 0.35796 0.36079 0.36340 0.36387 0.36642 Eigenvalues --- 0.37566 0.40933 0.42254 0.42898 0.43384 Eigenvalues --- 0.43667 0.44350 0.45155 0.46116 0.46782 Eigenvalues --- 0.47016 0.47682 0.47757 0.48010 0.48576 Eigenvalues --- 0.48963 0.49492 0.49917 0.51004 0.52414 Eigenvalues --- 0.52699 0.53682 0.55394 0.56538 0.61463 Eigenvalues --- 0.65950 0.66829 1.29509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.42525267D-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= 3.01532214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 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0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 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-3.13044 D102 0.02448 0.00000 0.00000 0.00001 0.00001 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.977990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705546 2.595686 2 9 0 -3.549867 -0.990131 1.769168 3 9 0 -6.992507 -0.954762 -1.395897 4 8 0 -0.814893 0.233593 -1.268207 5 7 0 -2.115209 2.018403 0.699898 6 7 0 1.554678 -1.054371 0.250363 7 7 0 -1.846358 2.725112 -0.422550 8 7 0 -3.654789 3.571703 0.625253 9 7 0 8.629467 0.996640 -1.668680 10 6 0 -1.513364 -0.223585 -0.136421 11 6 0 -0.879283 -1.582885 0.286747 12 6 0 -1.363348 0.816517 1.001554 13 6 0 -2.998600 -0.432833 -0.467603 14 6 0 -0.818259 -2.562420 -0.889775 15 6 0 0.488377 -1.411249 0.896978 16 6 0 -3.943184 -0.800830 0.488945 17 6 0 -3.470801 -0.251721 -1.767522 18 6 0 2.657449 -0.985977 1.075778 19 6 0 -5.286573 -0.982312 0.210839 20 6 0 -4.810218 -0.423490 -2.099743 21 6 0 -3.199264 2.529234 1.301080 22 6 0 2.415493 -1.303199 2.383778 23 6 0 -5.696058 -0.785850 -1.098643 24 6 0 3.952189 -0.574307 0.499654 25 6 0 -2.796583 3.644125 -0.421166 26 6 0 5.150540 -0.725494 1.208344 27 6 0 3.987685 -0.017269 -0.784462 28 6 0 6.355406 -0.321133 0.656535 29 6 0 5.187285 0.388582 -1.347592 30 6 0 6.376821 0.239190 -0.626059 31 6 0 7.622625 0.657855 -1.202979 32 1 0 -1.531815 -1.999893 1.058743 33 1 0 -0.308644 1.079680 1.102040 34 1 0 -1.729315 0.428583 1.951055 35 1 0 -0.158124 -2.178145 -1.668077 36 1 0 -1.813821 -2.714005 -1.313565 37 1 0 -0.436533 -3.528291 -0.550784 38 1 0 -1.009711 1.181066 -1.368034 39 1 0 -2.757248 0.025036 -2.533757 40 1 0 -5.983818 -1.264667 0.989157 41 1 0 -5.164371 -0.280481 -3.113274 42 1 0 -3.607928 2.119686 2.213433 43 1 0 3.100205 -1.310097 3.218781 44 1 0 -2.865100 4.390461 -1.199305 45 1 0 5.151555 -1.173585 2.195746 46 1 0 3.060953 0.095191 -1.334446 47 1 0 7.278852 -0.442907 1.211001 48 1 0 5.206599 0.821594 -2.341242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447311 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601455 4.266525 6.292170 0.000000 5 N 5.072910 3.500408 6.084414 2.958007 0.000000 6 N 2.560173 5.326094 8.704852 3.095121 4.807504 7 N 5.961445 4.637737 6.400916 2.826079 1.353370 8 N 7.157597 4.704240 5.976143 4.774220 2.188291 9 N 9.348760 12.810240 15.745744 9.483594 11.049988 10 C 3.851412 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111422 6.371603 2.391991 3.829814 12 C 3.662641 2.938379 6.369665 2.406744 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855169 14 C 3.921320 4.123561 6.400161 2.821509 5.019270 15 C 1.745436 4.152767 7.837683 3.015302 4.310453 16 C 5.233189 1.352592 3.588132 3.734142 3.366610 17 C 6.249750 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245926 9.961516 4.363345 5.652066 19 C 6.540930 2.333366 2.343623 4.864352 4.393292 20 C 7.397922 4.108290 2.353728 4.133501 4.589542 21 C 5.940799 3.567626 5.813829 4.190039 1.340725 22 C 1.715843 6.005105 10.144842 5.112154 5.864790 23 C 7.495838 3.587786 1.340772 4.989368 4.890916 24 C 3.982048 7.620067 11.114145 5.148116 6.601179 25 C 7.097663 5.180862 6.301241 4.034390 2.089026 26 C 4.706723 8.722480 12.421282 6.529897 7.783226 27 C 4.968615 8.017617 11.037090 4.833393 6.602469 28 C 6.080644 9.989993 13.519643 7.444833 8.787868 29 C 6.287032 9.378319 12.253744 6.004704 7.757252 30 C 6.760105 10.285304 13.444593 7.220328 8.777148 31 C 8.191297 11.677932 14.705096 8.448430 10.014861 32 H 2.775943 2.365768 6.077558 3.304109 4.076250 33 H 3.336557 3.903166 7.419748 2.567142 2.075234 34 H 3.342417 2.315220 6.388812 3.352288 2.059571 35 H 4.387234 4.972922 6.948348 2.531348 5.200817 36 H 4.788419 3.935587 5.469964 3.112596 5.151752 37 H 3.828416 4.638673 7.093522 3.848328 5.928572 38 H 5.213352 4.583506 6.352668 0.972432 2.489900 39 H 6.456331 4.491545 4.493568 2.327629 3.852564 40 H 6.947514 2.570584 2.608060 5.835945 5.082160 41 H 8.350635 5.191191 2.597329 4.752526 5.396529 42 H 5.819458 3.141926 5.825364 4.845638 2.128205 43 H 2.452852 6.813752 11.103348 6.151750 6.680136 44 H 8.044371 6.183163 6.756148 4.635477 3.129852 45 H 4.440705 8.713804 12.665940 7.041138 8.076646 46 H 4.896770 7.383312 10.108325 3.878882 5.884722 47 H 6.781882 10.856894 14.516528 8.491927 9.724590 48 H 7.107953 9.841419 12.363952 6.144552 8.018090 6 7 8 9 10 6 N 0.000000 7 N 5.128776 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611966 10.690340 12.759154 0.000000 10 C 3.201981 2.981203 4.423806 10.330236 0.000000 11 C 2.490947 4.471820 5.864110 10.044600 1.558469 12 C 3.546743 2.429836 3.603241 10.344997 1.548969 13 C 4.651249 3.361890 4.202526 11.777008 1.536031 14 C 3.033967 5.406781 6.925942 10.125864 2.553598 15 C 1.297101 4.929667 6.486097 8.868928 2.546650 16 C 5.508874 4.202353 4.384152 12.882461 2.574553 17 C 5.474627 3.648191 4.514176 12.164895 2.548105 18 C 1.379164 6.025068 7.798703 6.864970 4.409801 19 C 6.841744 5.097181 4.855256 14.181150 3.864371 20 C 6.814169 4.638010 4.972141 13.521380 3.842374 21 C 6.045345 2.199915 1.323249 12.291753 3.533650 22 C 2.313953 6.501242 7.981567 7.766926 4.790917 23 C 7.380047 5.253965 5.111444 14.447245 4.328620 24 C 2.457777 6.734966 8.664368 5.389479 5.513607 25 C 6.438966 1.321936 1.355270 11.794918 4.084962 26 C 3.735789 7.970137 9.815280 4.831764 6.816739 27 C 2.840064 6.456600 8.560106 4.832805 5.542928 28 C 4.873357 8.815496 10.740538 3.509203 7.909225 29 C 4.222725 7.469083 9.602429 3.510192 6.836693 30 C 5.068972 8.593130 10.644464 2.595227 7.918896 31 C 6.470232 9.723387 11.790378 1.159907 9.240172 32 H 3.327751 4.961738 5.978094 10.939365 2.141035 33 H 2.958293 2.719629 4.199308 9.358078 2.164170 34 H 3.984484 3.304806 3.917193 10.987699 2.197616 35 H 2.806594 5.333236 7.109626 9.343502 2.828948 36 H 4.067805 5.511711 6.830688 11.088609 2.770945 37 H 3.275215 6.411638 7.883536 10.193972 3.500335 38 H 3.767290 1.994492 4.084700 9.645629 1.934833 39 H 5.244916 3.546453 4.833609 11.460787 2.712246 40 H 7.577529 5.918600 5.380267 15.024171 4.726070 41 H 7.553712 5.223293 5.576266 13.927952 4.711129 42 H 6.370305 3.227705 2.152409 12.887431 3.924275 43 H 3.356420 7.349196 8.728590 7.731821 5.807142 44 H 7.161157 2.101088 2.150113 11.994308 4.924057 45 H 4.090997 8.427699 10.126001 5.633785 7.124791 46 H 2.470218 5.641785 7.812025 5.650900 4.739330 47 H 5.836341 9.796646 11.662105 3.491278 8.897567 48 H 4.855120 7.553076 9.741016 3.492708 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870192 2.494991 0.000000 16 C 3.168593 3.087739 1.393788 3.843075 4.491974 17 C 3.564825 3.640092 1.394835 3.625706 4.911125 18 C 3.672512 4.406961 5.888878 4.292915 2.217589 19 C 4.448668 4.387791 2.448884 4.865585 5.831365 20 C 4.742550 4.799643 2.438428 4.687727 6.166937 21 C 4.829151 2.528577 3.455770 6.032741 5.411968 22 C 3.915522 4.547899 6.180640 4.770633 2.436396 23 C 5.075026 5.074523 2.792690 5.195455 6.528466 24 C 4.940210 5.517357 7.019192 5.351661 3.585572 25 C 5.612380 3.474717 4.082224 6.531046 6.171326 26 C 6.159808 6.697112 8.324838 6.588093 4.722603 27 C 5.223602 5.702509 7.005802 5.439299 4.124994 28 C 7.353196 7.809767 9.421974 7.673064 5.972286 29 C 6.584907 6.972260 8.273924 6.707054 5.509739 30 C 7.536857 7.930488 9.400810 7.725784 6.302171 31 C 8.917547 9.253802 10.702373 9.039734 7.719359 32 H 1.093467 2.822024 2.633793 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182335 2.623360 34 H 2.745628 1.089025 2.864092 4.224504 3.068259 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423407 2.714981 3.778766 3.754283 39 H 3.750654 3.881730 2.129997 3.627296 4.936287 40 H 5.162452 5.067565 3.424270 5.647791 6.474510 41 H 5.623022 5.708151 3.422477 5.388866 7.022415 42 H 4.986647 2.864444 3.751611 6.271704 5.565992 43 H 4.950511 5.418661 7.180141 5.814026 3.496090 44 H 6.467819 4.457815 4.880305 7.254511 7.021399 45 H 6.338992 6.915965 8.606228 6.862068 4.846495 46 H 4.579265 5.054864 6.143973 4.723231 3.723810 47 H 8.289087 8.735997 10.413636 8.629530 6.866356 48 H 7.051653 7.371467 8.509371 7.060965 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795508 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507464 4.150152 6.834366 4.228054 4.783236 22 C 6.653987 7.279241 1.367493 8.009148 8.549079 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768199 1.475717 9.252275 9.141082 25 C 4.679810 4.176704 7.309251 5.291824 4.839198 26 C 9.122447 9.132785 2.510165 10.487817 10.500064 27 C 8.070577 7.526644 2.483628 9.377301 8.904946 28 C 10.311118 10.121028 3.780564 11.669253 11.501248 29 C 9.388985 8.691880 3.763270 10.677535 10.058591 30 C 10.432036 9.925703 4.269778 11.757007 11.303129 31 C 11.779572 11.144960 5.705075 13.089554 12.511957 32 H 2.752657 3.847538 4.310250 3.981535 4.817573 33 H 4.137884 4.472834 3.614601 5.461302 5.724954 34 H 2.924113 4.162138 4.691566 4.203934 5.160131 35 H 4.569072 3.833383 4.108219 5.591183 4.990704 36 H 3.382820 3.002416 5.356052 4.169241 3.852653 37 H 4.562530 4.628514 4.322244 5.530367 5.582847 38 H 3.997693 2.875662 4.910840 5.046245 4.189731 39 H 3.350407 1.082991 6.585577 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408176 4.635771 7.084798 4.055937 5.149440 43 H 7.571042 8.316338 2.212137 8.915895 9.573273 44 H 5.564347 4.715888 8.036208 6.059598 5.269572 45 H 9.261015 9.534272 2.740454 10.626898 10.874318 46 H 7.292842 6.555281 2.672250 8.557459 7.925278 47 H 11.250936 11.156306 4.655166 12.616702 12.534233 48 H 9.713946 8.762330 4.630497 10.948692 10.096790 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794000 8.842634 0.000000 24 C 7.836933 2.538236 9.782023 0.000000 25 C 2.090758 7.714238 5.337660 8.011803 0.000000 26 C 8.962203 3.032469 11.089389 1.400410 9.214426 27 C 7.904833 3.763395 9.719275 1.400180 7.717777 28 C 9.991584 4.412565 12.187469 2.421603 10.032129 29 C 9.051633 4.946521 10.949358 2.421763 8.671734 30 C 10.032924 5.208666 12.125529 2.794253 9.787078 31 C 11.264353 6.620029 13.397108 4.229573 10.866873 32 H 4.832401 4.221651 4.844496 5.693784 5.970319 33 H 3.239831 3.839517 6.111255 4.610123 3.884118 34 H 2.644986 4.512843 5.148840 5.949104 4.135965 35 H 6.342227 4.879197 5.738594 4.915895 6.512686 36 H 6.020579 5.792047 4.340017 6.411937 6.495230 37 H 6.910549 4.657976 5.956823 5.393544 7.551833 38 H 3.706194 5.655059 5.089517 5.584804 3.186869 39 H 4.601344 7.259725 3.369525 7.387647 4.190751 40 H 4.716431 8.514392 2.161245 9.971982 6.020275 41 H 5.589514 9.419016 2.144021 9.810771 5.315674 42 H 1.080335 6.930135 4.875682 8.206705 3.150129 43 H 7.622423 1.079864 9.812708 2.942944 8.518547 44 H 3.134926 8.552247 5.900733 8.602954 1.080376 45 H 9.178642 2.745577 11.343459 2.162023 9.655644 46 H 7.215322 4.024588 8.804379 2.146265 6.909395 47 H 10.891861 5.076196 13.183336 3.404404 10.994643 48 H 9.318856 5.884797 11.090350 3.404816 8.700822 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147607 8.073925 7.526059 8.390385 33 H 5.750883 4.818778 6.824245 6.056695 6.956162 34 H 7.015406 6.353418 8.221957 7.663030 8.508044 35 H 6.210146 4.757929 7.160893 5.938367 7.045198 36 H 7.669194 6.419486 8.737471 7.657852 8.733878 37 H 6.493504 5.652927 7.607491 6.899575 7.785973 38 H 6.944162 5.172091 7.784627 6.247496 7.483215 39 H 8.780645 6.968209 9.661173 8.040818 9.333615 40 H 11.149560 10.204537 12.379715 11.532006 12.556110 41 H 11.192489 9.447368 12.120989 10.522455 11.817588 42 H 9.263694 8.440811 10.375431 9.645382 10.549606 43 H 2.930443 4.299416 4.259048 5.300300 5.283872 44 H 9.809193 8.158483 10.519553 8.993216 10.147648 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270192 3.313878 0.000000 34 H 9.872147 2.594749 1.778499 0.000000 35 H 8.294533 3.058488 4.278975 4.728825 0.000000 36 H 10.021386 2.493457 4.742652 4.532190 1.775994 37 H 9.104901 2.475120 4.897099 4.856679 1.774472 38 H 8.649752 4.034890 2.569637 3.478564 3.478437 39 H 10.483949 4.302102 4.508542 4.618770 3.515516 40 H 13.915345 4.512840 6.141360 4.679010 6.467924 41 H 12.962907 5.792889 6.572441 6.160341 5.545469 42 H 11.829377 4.755469 3.633467 2.541232 6.740817 43 H 6.623978 5.157246 4.670319 5.287192 5.937306 44 H 11.132149 6.907464 4.774194 5.187606 7.119976 45 H 4.583851 6.829568 6.007260 7.069172 6.643114 46 H 4.598122 5.586613 4.273156 5.818276 3.954975 47 H 2.675286 8.948476 7.739524 9.080432 8.161419 48 H 2.675749 8.057724 6.506974 8.166099 6.183191 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143449 4.684445 2.397749 0.000000 40 H 4.979155 6.186095 6.023263 4.948233 0.000000 41 H 4.515216 6.282282 4.737423 2.494679 4.297680 42 H 6.246848 7.042605 4.523124 5.258044 4.312487 43 H 6.830868 5.624813 6.643506 8.317693 9.353756 44 H 7.182735 8.308138 3.710951 4.566107 6.818815 45 H 7.950133 6.656936 7.497073 9.292688 11.200923 46 H 5.626316 5.096681 4.213141 5.940936 9.436960 47 H 9.706081 8.494153 8.831137 10.722195 13.289955 48 H 7.927350 7.346576 6.302290 8.005899 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046248 0.000000 43 H 10.462229 7.600867 0.000000 44 H 5.546857 4.165933 9.359525 0.000000 45 H 11.636222 9.358125 2.296362 10.332074 0.000000 46 H 8.423853 7.820486 4.765318 7.320226 4.294493 47 H 13.174199 11.229146 4.716385 11.492206 2.455402 48 H 10.457897 10.006298 6.316238 8.899054 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833524 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696530557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275249927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000001 0.000006 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2446 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1993 882. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000511 -0.000003172 -0.000002059 2 9 0.000000363 -0.000002080 -0.000000443 3 9 -0.000000253 0.000001773 0.000000322 4 8 -0.000000205 0.000001477 0.000000565 5 7 0.000000085 -0.000000675 0.000003015 6 7 0.000000104 -0.000000295 -0.000001546 7 7 -0.000000033 0.000000493 0.000003761 8 7 0.000000154 -0.000000721 0.000005283 9 7 -0.000000192 0.000001777 -0.000000377 10 6 -0.000000037 0.000000185 0.000000075 11 6 0.000000011 -0.000000331 -0.000001663 12 6 0.000000176 -0.000001216 0.000001392 13 6 -0.000000033 0.000000571 0.000000264 14 6 -0.000000193 0.000001077 -0.000002770 15 6 0.000000082 -0.000001155 -0.000001610 16 6 -0.000000004 -0.000000558 -0.000000072 17 6 -0.000000338 0.000002126 0.000000433 18 6 0.000000294 -0.000001362 -0.000001605 19 6 0.000000113 -0.000000207 0.000000003 20 6 -0.000000426 0.000002594 0.000000504 21 6 0.000000269 -0.000001638 0.000003754 22 6 0.000000387 -0.000002926 -0.000001930 23 6 -0.000000278 0.000001376 0.000000212 24 6 0.000000101 -0.000000666 -0.000001313 25 6 0.000000097 0.000000500 0.000004780 26 6 0.000000135 -0.000001593 -0.000001731 27 6 -0.000000104 0.000000780 -0.000000581 28 6 0.000000152 -0.000000937 -0.000001476 29 6 -0.000000198 0.000001505 -0.000000478 30 6 -0.000000156 0.000000598 -0.000000884 31 6 -0.000000356 0.000001284 -0.000000530 32 1 0.000000121 -0.000001252 -0.000001973 33 1 0.000000272 -0.000001376 0.000001437 34 1 0.000000420 -0.000002325 0.000000973 35 1 -0.000000357 0.000001964 -0.000002477 36 1 -0.000000292 0.000001578 -0.000002787 37 1 -0.000000166 0.000000649 -0.000004016 38 1 -0.000000252 0.000001613 0.000001715 39 1 -0.000000489 0.000003095 0.000000656 40 1 0.000000168 -0.000001109 -0.000000275 41 1 -0.000000580 0.000003801 0.000000772 42 1 0.000000546 -0.000002594 0.000003262 43 1 0.000000561 -0.000003945 -0.000002058 44 1 -0.000000151 0.000001488 0.000005871 45 1 0.000000417 -0.000002698 -0.000002315 46 1 -0.000000265 0.000001499 -0.000000386 47 1 0.000000243 -0.000001597 -0.000001808 48 1 -0.000000419 0.000002626 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000042 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= 2.73D-11 DEPred=-5.98D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00302 0.00330 0.00450 0.00539 0.00573 Eigenvalues --- 0.00715 0.01107 0.01335 0.01513 0.01635 Eigenvalues --- 0.01863 0.01951 0.02016 0.02101 0.02135 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02289 0.02324 0.02456 0.02517 Eigenvalues --- 0.02563 0.02809 0.03815 0.04166 0.04927 Eigenvalues --- 0.05013 0.05418 0.05506 0.05618 0.05660 Eigenvalues --- 0.05770 0.06017 0.06613 0.07109 0.07549 Eigenvalues --- 0.07953 0.08708 0.09221 0.09362 0.12798 Eigenvalues --- 0.14622 0.15368 0.15504 0.15952 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16020 Eigenvalues --- 0.16051 0.16178 0.16227 0.16459 0.17322 Eigenvalues --- 0.18337 0.20085 0.22046 0.22138 0.22639 Eigenvalues --- 0.23072 0.23142 0.23343 0.24099 0.24280 Eigenvalues --- 0.24610 0.24923 0.24976 0.25284 0.25362 Eigenvalues --- 0.25945 0.26132 0.26772 0.27911 0.28553 Eigenvalues --- 0.29405 0.29864 0.31392 0.31468 0.32286 Eigenvalues --- 0.33227 0.33827 0.34439 0.34530 0.34540 Eigenvalues --- 0.34667 0.34758 0.34920 0.35422 0.35469 Eigenvalues --- 0.35508 0.35545 0.35629 0.35686 0.35735 Eigenvalues --- 0.35796 0.36079 0.36340 0.36387 0.36642 Eigenvalues --- 0.37566 0.40933 0.42254 0.42898 0.43384 Eigenvalues --- 0.43667 0.44350 0.45155 0.46116 0.46782 Eigenvalues --- 0.47016 0.47682 0.47757 0.48010 0.48576 Eigenvalues --- 0.48963 0.49492 0.49917 0.51004 0.52414 Eigenvalues --- 0.52699 0.53682 0.55394 0.56538 0.61463 Eigenvalues --- 0.65950 0.66829 1.29509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.67832176D-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= 3.01532222D-03 Quartic linear search produced a step of -0.72175. Iteration 1 RMS(Cart)= 0.00004545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 -0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 0.00000 1.89698 A23 1.87813 -0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 A41 2.15869 0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 A44 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 -0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 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2.09939 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09694 0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 0.00000 -0.00000 -0.00000 -0.00001 3.13980 D3 -0.00540 -0.00000 -0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00001 3.12245 D5 -2.84102 0.00000 -0.00001 -0.00000 -0.00001 -2.84104 D6 -0.75540 -0.00000 -0.00001 -0.00000 -0.00001 -0.75541 D7 1.35833 0.00000 -0.00001 -0.00000 -0.00001 1.35832 D8 3.03714 -0.00000 -0.00000 0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 0.00002 -0.00000 0.00001 -1.02874 D11 1.05700 0.00000 0.00001 -0.00000 0.00001 1.05702 D12 3.12069 0.00000 0.00001 -0.00000 0.00001 3.12071 D13 1.97175 0.00000 0.00001 -0.00000 0.00001 1.97176 D14 -2.22567 -0.00000 0.00001 -0.00000 0.00001 -2.22566 D15 -0.16198 -0.00000 0.00001 -0.00000 0.00001 -0.16197 D16 -0.01635 -0.00000 -0.00000 0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00001 -0.00000 0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00001 -3.13878 D22 0.00197 -0.00000 -0.00000 0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 -0.00001 -0.00000 -0.00001 -3.12646 D24 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 0.00000 0.01457 D27 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 -0.00000 0.00000 -0.91780 D31 1.25300 0.00000 0.00001 -0.00000 0.00000 1.25300 D32 -2.98441 -0.00000 0.00000 -0.00000 0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 -0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 0.00001 -0.00000 0.00000 -0.81769 D35 1.22809 -0.00000 0.00001 -0.00000 0.00000 1.22809 D36 1.17814 -0.00000 0.00000 -0.00000 0.00000 1.17815 D37 -2.93424 0.00000 0.00001 -0.00000 0.00000 -2.93424 D38 -0.88846 -0.00000 0.00001 -0.00000 0.00000 -0.88845 D39 1.23164 0.00000 0.00001 0.00000 0.00001 1.23165 D40 -0.85245 -0.00000 0.00001 0.00000 0.00001 -0.85244 D41 -2.95949 0.00000 0.00001 0.00000 0.00001 -2.95948 D42 -2.99693 0.00000 0.00001 0.00000 0.00001 -2.99692 D43 1.20217 0.00000 0.00001 0.00000 0.00001 1.20218 D44 -0.90487 0.00000 0.00001 0.00000 0.00001 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00001 -0.88695 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20509 -0.00000 0.00001 0.00000 0.00001 1.20510 D48 -3.06856 -0.00000 -0.00001 0.00000 -0.00001 -3.06856 D49 0.06725 -0.00000 -0.00001 0.00000 -0.00000 0.06725 D50 1.15203 -0.00000 -0.00001 0.00000 -0.00000 1.15202 D51 -1.99535 -0.00000 -0.00001 0.00000 -0.00000 -1.99536 D52 -0.96662 -0.00000 -0.00001 0.00000 -0.00000 -0.96663 D53 2.16919 -0.00000 -0.00001 0.00000 -0.00000 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00001 1.11850 D55 -0.98368 0.00000 0.00000 0.00000 0.00001 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00001 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00000 0.00000 -1.07165 D58 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03088 D63 1.93037 -0.00000 -0.00001 0.00000 -0.00001 1.93036 D64 -1.22092 -0.00000 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0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00001 -0.00000 -0.00001 -3.13045 D102 0.02449 -0.00000 -0.00001 -0.00000 -0.00001 0.02448 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00001 -3.11877 D105 3.13255 0.00000 0.00001 -0.00000 0.00001 3.13256 D106 -0.00672 0.00000 0.00001 0.00000 0.00001 -0.00671 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12328 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 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 0.000045 0.000004 NO Predicted change in Energy=-8.913898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705535 2.595675 2 9 0 -3.549858 -0.990152 1.769160 3 9 0 -6.992505 -0.954781 -1.395898 4 8 0 -0.814900 0.233625 -1.268208 5 7 0 -2.115232 2.018407 0.699916 6 7 0 1.554685 -1.054351 0.250358 7 7 0 -1.846406 2.725120 -0.422536 8 7 0 -3.654830 3.571690 0.625296 9 7 0 8.629501 0.996563 -1.668686 10 6 0 -1.513366 -0.223567 -0.136425 11 6 0 -0.879277 -1.582866 0.286731 12 6 0 -1.363356 0.816527 1.001558 13 6 0 -2.998601 -0.432823 -0.467606 14 6 0 -0.818243 -2.562389 -0.889801 15 6 0 0.488381 -1.411230 0.896967 16 6 0 -3.943180 -0.800840 0.488940 17 6 0 -3.470807 -0.251700 -1.767522 18 6 0 2.657454 -0.985963 1.075776 19 6 0 -5.286567 -0.982333 0.210834 20 6 0 -4.810223 -0.423478 -2.099743 21 6 0 -3.199283 2.529225 1.301115 22 6 0 2.415493 -1.303191 2.383774 23 6 0 -5.696058 -0.785859 -1.098645 24 6 0 3.952198 -0.574304 0.499655 25 6 0 -2.796641 3.644122 -0.421137 26 6 0 5.150539 -0.725434 1.208376 27 6 0 3.987712 -0.017339 -0.784492 28 6 0 6.355411 -0.321093 0.656565 29 6 0 5.187318 0.388494 -1.347623 30 6 0 6.376842 0.239155 -0.626062 31 6 0 7.622653 0.657798 -1.202984 32 1 0 -1.531808 -1.999887 1.058721 33 1 0 -0.308654 1.079699 1.102040 34 1 0 -1.729313 0.428581 1.951058 35 1 0 -0.158106 -2.178105 -1.668096 36 1 0 -1.813802 -2.713974 -1.313597 37 1 0 -0.436516 -3.528263 -0.550817 38 1 0 -1.009733 1.181094 -1.368033 39 1 0 -2.757258 0.025072 -2.533756 40 1 0 -5.983808 -1.264704 0.989150 41 1 0 -5.164379 -0.280460 -3.113270 42 1 0 -3.607928 2.119672 2.213474 43 1 0 3.100200 -1.310099 3.218780 44 1 0 -2.865179 4.390458 -1.199274 45 1 0 5.151543 -1.173465 2.195805 46 1 0 3.060989 0.095080 -1.334500 47 1 0 7.278847 -0.442824 1.211055 48 1 0 5.206645 0.821448 -2.341298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447294 0.000000 3 F 8.752895 4.676607 0.000000 4 O 4.601457 4.266524 6.292171 0.000000 5 N 5.072906 3.500408 6.084412 2.958010 0.000000 6 N 2.560173 5.326090 8.704856 3.095134 4.807518 7 N 5.961450 4.637728 6.400894 2.826078 1.353370 8 N 7.157589 4.704236 5.976139 4.774227 2.188291 9 N 9.348763 12.810254 15.745769 9.483626 11.050056 10 C 3.851410 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371600 2.391991 3.829814 12 C 3.662637 2.938382 6.369666 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419435 2.855167 14 C 3.921321 4.123557 6.400160 2.821506 5.019270 15 C 1.745436 4.152758 7.837680 3.015306 4.310456 16 C 5.233177 1.352592 3.588132 3.734143 3.366610 17 C 6.249747 3.613817 3.610372 2.745669 3.616520 18 C 2.534641 6.245921 9.961519 4.363358 5.652083 19 C 6.540917 2.333366 2.343623 4.864353 4.393291 20 C 7.397917 4.108290 2.353728 4.133502 4.589539 21 C 5.940787 3.567629 5.813838 4.190046 1.340725 22 C 1.715843 6.005094 10.144837 5.112163 5.864798 23 C 7.495828 3.587787 1.340772 4.989369 4.890914 24 C 3.982048 7.620067 11.114154 5.148137 6.601209 25 C 7.097663 5.180852 6.301217 4.034392 2.089026 26 C 4.706721 8.722469 12.421287 6.529910 7.783227 27 C 4.968620 8.017634 11.037109 4.833429 6.602549 28 C 6.080643 9.989988 13.519653 7.444851 8.787885 29 C 6.287036 9.378339 12.253767 6.004740 7.757336 30 C 6.760107 10.285313 13.444611 7.220355 8.777202 31 C 8.191300 11.677944 14.705117 8.448460 10.014923 32 H 2.775942 2.365759 6.077550 3.304108 4.076249 33 H 3.336562 3.903170 7.419749 2.567139 2.075235 34 H 3.342403 2.315227 6.388818 3.352288 2.059571 35 H 4.387234 4.972921 6.948354 2.531349 5.200820 36 H 4.788422 3.935586 5.469963 3.112588 5.151749 37 H 3.828420 4.638663 7.093515 3.848327 5.928572 38 H 5.213359 4.583505 6.352660 0.972432 2.489906 39 H 6.456332 4.491545 4.493567 2.327630 3.852560 40 H 6.947498 2.570585 2.608060 5.835946 5.082161 41 H 8.350632 5.191191 2.597330 4.752527 5.396525 42 H 5.819437 3.141940 5.825391 4.845647 2.128205 43 H 2.452850 6.813739 11.103342 6.151760 6.680147 44 H 8.044375 6.183150 6.756112 4.635478 3.129852 45 H 4.440702 8.713783 12.665941 7.041145 8.076617 46 H 4.896777 7.383341 10.108349 3.878931 5.884836 47 H 6.781880 10.856883 14.516535 8.491941 9.724589 48 H 7.107959 9.841448 12.363981 6.144596 8.018203 6 7 8 9 10 6 N 0.000000 7 N 5.128801 0.000000 8 N 6.977096 2.255001 0.000000 9 N 7.611965 10.690437 12.759249 0.000000 10 C 3.201990 2.981196 4.423806 10.330261 0.000000 11 C 2.490948 4.471816 5.864108 10.044599 1.558469 12 C 3.546752 2.429837 3.603241 10.345038 1.548969 13 C 4.651255 3.361873 4.202523 11.777033 1.536031 14 C 3.033962 5.406774 6.925942 10.125842 2.553597 15 C 1.297101 4.929676 6.486099 8.868928 2.546651 16 C 5.508875 4.202338 4.384148 12.882481 2.574552 17 C 5.474637 3.648167 4.514173 12.164924 2.548105 18 C 1.379164 6.025100 7.798722 6.864971 4.409810 19 C 6.841745 5.097163 4.855252 14.181170 3.864370 20 C 6.814178 4.637984 4.972136 13.521409 3.842375 21 C 6.045355 2.199915 1.323249 12.291823 3.533653 22 C 2.313953 6.501265 7.981574 7.766930 4.790921 23 C 7.380052 5.253943 5.111440 14.447270 4.328620 24 C 2.457777 6.735016 8.664406 5.389479 5.513620 25 C 6.438990 1.321936 1.355270 11.795028 4.084957 26 C 3.735794 7.970159 9.815283 4.831763 6.816744 27 C 2.840058 6.456704 8.560203 4.832805 5.542958 28 C 4.873360 8.815535 10.740561 3.509202 7.909234 29 C 4.222721 7.469195 9.602537 3.510193 6.836723 30 C 5.068972 8.593210 10.644535 2.595227 7.918917 31 C 6.470232 9.723476 11.790462 1.159907 9.240195 32 H 3.327751 4.961732 5.978089 10.939363 2.141034 33 H 2.958304 2.719636 4.199309 9.358122 2.164170 34 H 3.984483 3.304807 3.917192 10.987729 2.197616 35 H 2.806588 5.333234 7.109632 9.343477 2.828951 36 H 4.067801 5.511696 6.830685 11.088587 2.770942 37 H 3.275210 6.411633 7.883534 10.193937 3.500334 38 H 3.767312 1.994493 4.084708 9.645688 1.934832 39 H 5.244930 3.546429 4.833606 11.460822 2.712247 40 H 7.577528 5.918585 5.380263 15.024188 4.726070 41 H 7.553722 5.223266 5.576260 13.927985 4.711129 42 H 6.370307 3.227705 2.152409 12.887483 3.924282 43 H 3.356420 7.349223 8.728600 7.731829 5.807146 44 H 7.161185 2.101088 2.150113 11.994439 4.924051 45 H 4.091008 8.427690 10.125966 5.633783 7.124789 46 H 2.470206 5.641925 7.812160 5.650901 4.739372 47 H 5.836347 9.796669 11.662106 3.491277 8.897572 48 H 4.855113 7.553220 9.741162 3.492709 7.149271 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168589 3.087742 1.393788 3.843073 4.491970 17 C 3.564826 3.640091 1.394835 3.625710 4.911128 18 C 3.672513 4.406971 5.888884 4.292911 2.217590 19 C 4.448663 4.387793 2.448884 4.865582 5.831359 20 C 4.742549 4.799643 2.438428 4.687729 6.166938 21 C 4.829151 2.528576 3.455775 6.032744 5.411967 22 C 3.915522 4.547903 6.180641 4.770631 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517376 7.019204 5.351652 3.585573 25 C 5.612377 3.474718 4.082209 6.531040 6.171333 26 C 6.159814 6.697107 8.324844 6.588104 4.722607 27 C 5.223598 5.702564 7.005827 5.439262 4.124991 28 C 7.353200 7.809773 9.421984 7.673067 5.972288 29 C 6.584903 6.972316 8.273951 6.707017 5.509737 30 C 7.536857 7.930521 9.400830 7.725766 6.302171 31 C 8.917547 9.253840 10.702396 9.039713 7.719360 32 H 1.093467 2.822026 2.633789 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182334 2.623365 34 H 2.745627 1.089025 2.864096 4.224504 3.068253 35 H 2.166967 4.188974 3.543388 1.090504 2.754195 36 H 2.171127 4.245855 2.706122 1.092575 3.447286 37 H 2.163814 4.705964 4.019073 1.092491 2.726415 38 H 3.224087 2.423410 2.714975 3.778762 3.754293 39 H 3.750657 3.881728 2.129998 3.627303 4.936294 40 H 5.162447 5.067569 3.424270 5.647787 6.474503 41 H 5.623022 5.708150 3.422477 5.388870 7.022417 42 H 4.986648 2.864442 3.751627 6.271711 5.565986 43 H 4.950510 5.418666 7.180141 5.814023 3.496089 44 H 6.467814 4.457815 4.880285 7.254502 7.021408 45 H 6.339003 6.915938 8.606228 6.862100 4.846503 46 H 4.579256 5.054946 6.144007 4.723171 3.723805 47 H 8.289093 8.735990 10.413642 8.629544 6.866360 48 H 7.051646 7.371541 8.509405 7.060912 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795518 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507470 4.150157 6.834376 4.228062 4.783243 22 C 6.653982 7.279245 1.367493 8.009141 8.549081 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898635 7.768215 1.475717 9.252280 9.141096 25 C 4.679795 4.176683 7.309282 5.291805 4.839173 26 C 9.122445 9.132798 2.510166 10.487816 10.500077 27 C 8.070598 7.526671 2.483629 9.377320 8.904970 28 C 10.311121 10.121045 3.780565 11.669257 11.501264 29 C 9.389008 8.691909 3.763270 10.677557 10.058618 30 C 10.432050 9.925727 4.269779 11.757021 11.303152 31 C 11.779589 11.144987 5.705076 13.089571 12.511984 32 H 2.752649 3.847535 4.310249 3.981525 4.817568 33 H 4.137886 4.472831 3.614616 5.461305 5.724952 34 H 2.924120 4.162141 4.691565 4.203941 5.160135 35 H 4.569075 3.833394 4.108213 5.591186 4.990714 36 H 3.382819 3.002416 5.356049 4.169240 3.852653 37 H 4.562523 4.628515 4.322238 5.530358 5.582846 38 H 3.997689 2.875652 4.910866 5.046240 4.189722 39 H 3.350407 1.082991 6.585592 3.865882 2.145746 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900951 3.399592 1.083106 42 H 3.408197 4.635789 7.084796 4.055962 5.149462 43 H 7.571035 8.316342 2.212138 8.915887 9.573274 44 H 5.564326 4.715859 8.036245 6.059571 5.269536 45 H 9.261005 9.534281 2.740456 10.626889 10.874327 46 H 7.292872 6.555312 2.672250 8.557486 7.925306 47 H 11.250934 11.156321 4.655166 12.616701 12.534248 48 H 9.713978 8.762365 4.630497 10.948721 10.096823 21 22 23 24 25 21 C 0.000000 22 C 6.883696 0.000000 23 C 4.794008 8.842631 0.000000 24 C 7.836959 2.538237 9.782033 0.000000 25 C 2.090758 7.714258 5.337637 8.011855 0.000000 26 C 8.962195 3.032465 11.089394 1.400410 9.214446 27 C 7.904912 3.763402 9.719296 1.400180 7.717887 28 C 9.991593 4.412564 12.187480 2.421604 10.032170 29 C 9.051719 4.946528 10.949382 2.421763 8.671857 30 C 10.032976 5.208669 12.125548 2.794253 9.787165 31 C 11.264415 6.620032 13.397130 4.229574 10.866973 32 H 4.832399 4.221650 4.844489 5.693783 5.970312 33 H 3.239829 3.839529 6.111256 4.610147 3.884123 34 H 2.644984 4.512836 5.148846 5.949111 4.135964 35 H 6.342234 4.879194 5.738600 4.915884 6.512688 36 H 6.020582 5.792046 4.340016 6.411929 6.495217 37 H 6.910549 4.657974 5.956817 5.393531 7.551828 38 H 3.706202 5.655077 5.089510 5.584841 3.186873 39 H 4.601348 7.259734 3.369525 7.387668 4.190732 40 H 4.716439 8.514382 2.161245 9.971985 6.020259 41 H 5.589520 9.419020 2.144021 9.810788 5.315648 42 H 1.080335 6.930122 4.875708 8.206716 3.150129 43 H 7.622423 1.079864 9.812703 2.942947 8.518571 44 H 3.134926 8.552273 5.900699 8.603015 1.080376 45 H 9.178599 2.745566 11.343460 2.162024 9.655629 46 H 7.215437 4.024598 8.804405 2.146265 6.909542 47 H 10.891850 5.076191 13.183344 3.404404 10.994665 48 H 9.318975 5.884805 11.090381 3.404817 8.700982 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804439 6.147603 8.073927 7.526055 8.390384 33 H 5.750878 4.818843 6.824252 6.056758 6.956199 34 H 7.015390 6.353459 8.221951 7.663073 8.508065 35 H 6.210158 4.757885 7.160896 5.938324 7.045178 36 H 7.669204 6.419451 8.737474 7.657816 8.733861 37 H 6.493519 5.652874 7.607495 6.899521 7.785946 38 H 6.944184 5.172158 7.784658 6.247566 7.483266 39 H 8.780665 6.968238 9.661196 8.040850 9.333645 40 H 11.149554 10.204554 12.379714 11.532026 12.556121 41 H 11.192505 9.447392 12.121009 10.522483 11.817614 42 H 9.263671 8.440874 10.375423 9.645452 10.549642 43 H 2.930435 4.299429 4.259046 5.300313 5.283879 44 H 9.809224 8.158605 10.519607 8.993355 10.147751 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270233 3.313885 0.000000 34 H 9.872172 2.594750 1.778499 0.000000 35 H 8.294509 3.058488 4.278972 4.728824 0.000000 36 H 10.021366 2.493459 4.742650 4.532192 1.775994 37 H 9.104869 2.475118 4.897101 4.856677 1.774472 38 H 8.649808 4.034890 2.569640 3.478567 3.478437 39 H 10.483981 4.302102 4.508538 4.618771 3.515530 40 H 13.915360 4.512830 6.141364 4.679018 6.467926 41 H 12.962936 5.792885 6.572438 6.160344 5.545481 42 H 11.829421 4.755469 3.633461 2.541229 6.740827 43 H 6.623986 5.157243 4.670333 5.287185 5.937301 44 H 11.132268 6.907454 4.774201 5.187606 7.119976 45 H 4.583849 6.829576 6.007230 7.069132 6.643147 46 H 4.598122 5.586607 4.273253 5.818342 3.954899 47 H 2.675286 8.948480 7.739517 9.080413 8.161432 48 H 2.675750 8.057717 6.507057 8.166160 6.183128 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977567 4.813986 0.000000 39 H 3.143448 4.684451 2.397737 0.000000 40 H 4.979154 6.186084 6.023260 4.948233 0.000000 41 H 4.515216 6.282283 4.737412 2.494678 4.297680 42 H 6.246859 7.042607 4.523133 5.258059 4.312514 43 H 6.830865 5.624808 6.643527 8.317702 9.353743 44 H 7.182716 8.308131 3.710953 4.566079 6.818790 45 H 7.950164 6.656982 7.497080 9.292705 11.200910 46 H 5.626261 5.096598 4.213233 5.940969 9.436986 47 H 9.706094 8.494172 8.831159 10.722218 13.289949 48 H 7.927298 7.346501 6.302376 8.005936 11.860445 41 42 43 44 45 41 H 0.000000 42 H 6.046270 0.000000 43 H 10.462232 7.600852 0.000000 44 H 5.546817 4.165933 9.359557 0.000000 45 H 11.636236 9.358066 2.296335 10.332068 0.000000 46 H 8.423879 7.820585 4.765335 7.320385 4.294493 47 H 13.174219 11.229118 4.716377 11.492240 2.455400 48 H 10.457929 10.006399 6.316255 8.899235 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2685320623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2264040203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2575. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000441 -0.000003142 -0.000002087 2 9 0.000000303 -0.000002073 -0.000000395 3 9 -0.000000324 0.000001777 0.000000288 4 8 -0.000000247 0.000001562 0.000000493 5 7 -0.000000013 -0.000000842 0.000002812 6 7 0.000000053 -0.000000492 -0.000001442 7 7 0.000000116 0.000000569 0.000003722 8 7 0.000000175 -0.000000772 0.000005079 9 7 -0.000000393 0.000001800 -0.000000336 10 6 -0.000000056 0.000000172 0.000000210 11 6 0.000000031 -0.000000312 -0.000001634 12 6 0.000000254 -0.000001224 0.000001312 13 6 -0.000000150 0.000000575 0.000000163 14 6 -0.000000234 0.000001001 -0.000002832 15 6 0.000000242 -0.000001125 -0.000001673 16 6 0.000000166 -0.000000494 -0.000000058 17 6 -0.000000347 0.000002146 0.000000465 18 6 0.000000163 -0.000001435 -0.000001582 19 6 -0.000000038 -0.000000169 -0.000000099 20 6 -0.000000401 0.000002560 0.000000511 21 6 0.000000378 -0.000001564 0.000003806 22 6 0.000000417 -0.000002785 -0.000001866 23 6 -0.000000150 0.000001378 0.000000328 24 6 0.000000126 -0.000000690 -0.000001330 25 6 0.000000031 0.000000498 0.000005050 26 6 0.000000239 -0.000001671 -0.000001816 27 6 -0.000000186 0.000000981 -0.000000663 28 6 0.000000061 -0.000000923 -0.000001436 29 6 -0.000000293 0.000001449 -0.000000412 30 6 -0.000000148 0.000000581 -0.000000806 31 6 0.000000004 0.000001321 -0.000000650 32 1 0.000000198 -0.000001248 -0.000001968 33 1 0.000000249 -0.000001362 0.000001454 34 1 0.000000372 -0.000002320 0.000000955 35 1 -0.000000363 0.000001971 -0.000002455 36 1 -0.000000294 0.000001564 -0.000002779 37 1 -0.000000155 0.000000635 -0.000004034 38 1 -0.000000183 0.000001645 0.000001762 39 1 -0.000000479 0.000003042 0.000000666 40 1 0.000000190 -0.000001099 -0.000000243 41 1 -0.000000605 0.000003790 0.000000766 42 1 0.000000407 -0.000002599 0.000003320 43 1 0.000000599 -0.000003912 -0.000002074 44 1 -0.000000145 0.000001462 0.000005917 45 1 0.000000408 -0.000002788 -0.000002297 46 1 -0.000000247 0.000001496 -0.000000363 47 1 0.000000256 -0.000001630 -0.000001826 48 1 -0.000000426 0.000002697 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001626 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 0.000000041 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= -6.64D-11 DEPred=-8.91D-12 R= 7.45D+00 Trust test= 7.45D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00302 0.00330 0.00450 0.00539 0.00573 Eigenvalues --- 0.00715 0.01107 0.01335 0.01513 0.01635 Eigenvalues --- 0.01863 0.01951 0.02016 0.02101 0.02135 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02289 0.02324 0.02456 0.02517 Eigenvalues --- 0.02563 0.02809 0.03815 0.04166 0.04927 Eigenvalues --- 0.05013 0.05418 0.05506 0.05618 0.05660 Eigenvalues --- 0.05770 0.06017 0.06613 0.07109 0.07549 Eigenvalues --- 0.07953 0.08708 0.09221 0.09362 0.12798 Eigenvalues --- 0.14622 0.15368 0.15504 0.15952 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16020 Eigenvalues --- 0.16051 0.16178 0.16227 0.16459 0.17322 Eigenvalues --- 0.18337 0.20085 0.22046 0.22138 0.22639 Eigenvalues --- 0.23072 0.23142 0.23343 0.24099 0.24280 Eigenvalues --- 0.24610 0.24923 0.24976 0.25284 0.25362 Eigenvalues --- 0.25945 0.26132 0.26772 0.27911 0.28553 Eigenvalues --- 0.29405 0.29864 0.31392 0.31468 0.32286 Eigenvalues --- 0.33227 0.33827 0.34439 0.34530 0.34540 Eigenvalues --- 0.34667 0.34758 0.34920 0.35422 0.35469 Eigenvalues --- 0.35508 0.35545 0.35629 0.35686 0.35735 Eigenvalues --- 0.35796 0.36079 0.36340 0.36387 0.36642 Eigenvalues --- 0.37566 0.40933 0.42254 0.42898 0.43384 Eigenvalues --- 0.43667 0.44350 0.45155 0.46116 0.46782 Eigenvalues --- 0.47016 0.47682 0.47757 0.48010 0.48576 Eigenvalues --- 0.48963 0.49492 0.49917 0.51004 0.52414 Eigenvalues --- 0.52699 0.53682 0.55394 0.56538 0.61463 Eigenvalues --- 0.65950 0.66829 1.29509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.43273253D-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= 3.01532216D-03 Quartic linear search produced a step of -0.12170. 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 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 0.00000 -0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 -0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.997491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705531 2.595678 2 9 0 -3.549860 -0.990150 1.769160 3 9 0 -6.992503 -0.954780 -1.395902 4 8 0 -0.814898 0.233624 -1.268205 5 7 0 -2.115232 2.018406 0.699917 6 7 0 1.554685 -1.054353 0.250359 7 7 0 -1.846401 2.725121 -0.422532 8 7 0 -3.654831 3.571687 0.625291 9 7 0 8.629499 0.996565 -1.668690 10 6 0 -1.513366 -0.223568 -0.136423 11 6 0 -0.879277 -1.582867 0.286734 12 6 0 -1.363357 0.816526 1.001561 13 6 0 -2.998600 -0.432823 -0.467606 14 6 0 -0.818244 -2.562391 -0.889797 15 6 0 0.488381 -1.411230 0.896970 16 6 0 -3.943180 -0.800839 0.488939 17 6 0 -3.470804 -0.251701 -1.767522 18 6 0 2.657454 -0.985963 1.075776 19 6 0 -5.286567 -0.982332 0.210832 20 6 0 -4.810220 -0.423479 -2.099744 21 6 0 -3.199287 2.529222 1.301111 22 6 0 2.415493 -1.303187 2.383775 23 6 0 -5.696056 -0.785859 -1.098648 24 6 0 3.952198 -0.574305 0.499654 25 6 0 -2.796637 3.644122 -0.421137 26 6 0 5.150540 -0.725440 1.208372 27 6 0 3.987710 -0.017334 -0.784490 28 6 0 6.355411 -0.321099 0.656560 29 6 0 5.187315 0.388500 -1.347622 30 6 0 6.376841 0.239156 -0.626064 31 6 0 7.622651 0.657800 -1.202987 32 1 0 -1.531808 -1.999886 1.058725 33 1 0 -0.308655 1.079698 1.102043 34 1 0 -1.729315 0.428581 1.951060 35 1 0 -0.158106 -2.178108 -1.668092 36 1 0 -1.813803 -2.713975 -1.313593 37 1 0 -0.436517 -3.528264 -0.550812 38 1 0 -1.009730 1.181094 -1.368029 39 1 0 -2.757255 0.025070 -2.533756 40 1 0 -5.983809 -1.264702 0.989148 41 1 0 -5.164375 -0.280461 -3.113273 42 1 0 -3.607937 2.119667 2.213467 43 1 0 3.100201 -1.310092 3.218781 44 1 0 -2.865172 4.390459 -1.199274 45 1 0 5.151545 -1.173476 2.195799 46 1 0 3.060986 0.095089 -1.334495 47 1 0 7.278849 -0.442835 1.211048 48 1 0 5.206641 0.821459 -2.341295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447297 0.000000 3 F 8.752897 4.676607 0.000000 4 O 4.601454 4.266524 6.292172 0.000000 5 N 5.072903 3.500407 6.084412 2.958009 0.000000 6 N 2.560173 5.326092 8.704856 3.095132 4.807519 7 N 5.961445 4.637729 6.400898 2.826078 1.353370 8 N 7.157587 4.704233 5.976134 4.774224 2.188291 9 N 9.348763 12.810255 15.745765 9.483622 11.050054 10 C 3.851408 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111417 6.371601 2.391991 3.829813 12 C 3.662634 2.938381 6.369666 2.406744 1.449421 13 C 5.013792 2.370152 4.133453 2.419436 2.855166 14 C 3.921322 4.123557 6.400159 2.821507 5.019270 15 C 1.745436 4.152760 7.837681 3.015304 4.310456 16 C 5.233179 1.352592 3.588132 3.734143 3.366608 17 C 6.249747 3.613817 3.610372 2.745669 3.616520 18 C 2.534641 6.245923 9.961519 4.363355 5.652083 19 C 6.540919 2.333366 2.343623 4.864353 4.393290 20 C 7.397918 4.108290 2.353728 4.133503 4.589539 21 C 5.940786 3.567625 5.813832 4.190044 1.340725 22 C 1.715843 6.005097 10.144838 5.112159 5.864796 23 C 7.495830 3.587787 1.340772 4.989369 4.890914 24 C 3.982048 7.620069 11.114152 5.148133 6.601209 25 C 7.097659 5.180852 6.301219 4.034391 2.089026 26 C 4.706721 8.722472 12.421286 6.529907 7.783230 27 C 4.968619 8.017634 11.037106 4.833425 6.602545 28 C 6.080643 9.989990 13.519651 7.444848 8.787887 29 C 6.287035 9.378339 12.253763 6.004736 7.757332 30 C 6.760107 10.285314 13.444609 7.220352 8.777201 31 C 8.191300 11.677945 14.705114 8.448456 10.014922 32 H 2.775942 2.365760 6.077552 3.304108 4.076248 33 H 3.336557 3.903169 7.419749 2.567138 2.075235 34 H 3.342402 2.315225 6.388817 3.352287 2.059572 35 H 4.387235 4.972921 6.948353 2.531351 5.200821 36 H 4.788423 3.935586 5.469962 3.112590 5.151749 37 H 3.828422 4.638664 7.093515 3.848328 5.928571 38 H 5.213355 4.583505 6.352662 0.972432 2.489905 39 H 6.456331 4.491545 4.493567 2.327631 3.852560 40 H 6.947501 2.570585 2.608060 5.835946 5.082159 41 H 8.350632 5.191191 2.597330 4.752527 5.396525 42 H 5.819438 3.141933 5.825380 4.845644 2.128205 43 H 2.452850 6.813742 11.103343 6.151756 6.680143 44 H 8.044371 6.183150 6.756116 4.635477 3.129852 45 H 4.440703 8.713787 12.665941 7.041143 8.076622 46 H 4.896775 7.383340 10.108345 3.878925 5.884829 47 H 6.781881 10.856887 14.516534 8.491938 9.724593 48 H 7.107958 9.841447 12.363976 6.144591 8.018196 6 7 8 9 10 6 N 0.000000 7 N 5.128800 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690429 12.759246 0.000000 10 C 3.201990 2.981197 4.423804 10.330260 0.000000 11 C 2.490947 4.471817 5.864107 10.044599 1.558469 12 C 3.546753 2.429837 3.603241 10.345038 1.548969 13 C 4.651255 3.361876 4.202519 11.777030 1.536031 14 C 3.033961 5.406776 6.925939 10.125842 2.553598 15 C 1.297101 4.929674 6.486099 8.868928 2.546651 16 C 5.508876 4.202340 4.384145 12.882480 2.574552 17 C 5.474635 3.648172 4.514169 12.164920 2.548105 18 C 1.379164 6.025096 7.798722 6.864971 4.409809 19 C 6.841745 5.097167 4.855247 14.181168 3.864371 20 C 6.814176 4.637990 4.972131 13.521404 3.842375 21 C 6.045357 2.199915 1.323248 12.291824 3.533651 22 C 2.313953 6.501259 7.981573 7.766930 4.790920 23 C 7.380051 5.253947 5.111435 14.447267 4.328620 24 C 2.457777 6.735012 8.664406 5.389480 5.513619 25 C 6.438989 1.321936 1.355270 11.795021 4.084957 26 C 3.735793 7.970157 9.815287 4.831764 6.816744 27 C 2.840058 6.456695 8.560198 4.832805 5.542955 28 C 4.873360 8.815532 10.740564 3.509202 7.909234 29 C 4.222721 7.469186 9.602532 3.510193 6.836721 30 C 5.068971 8.593204 10.644534 2.595228 7.918915 31 C 6.470232 9.723470 11.790460 1.159907 9.240193 32 H 3.327751 4.961732 5.978087 10.939363 2.141034 33 H 2.958306 2.719634 4.199309 9.358123 2.164170 34 H 3.984486 3.304807 3.917192 10.987730 2.197616 35 H 2.806587 5.333236 7.109630 9.343476 2.828951 36 H 4.067800 5.511698 6.830681 11.088586 2.770942 37 H 3.275209 6.411634 7.883532 10.193938 3.500334 38 H 3.767310 1.994493 4.084706 9.645681 1.934832 39 H 5.244928 3.546434 4.833602 11.460816 2.712247 40 H 7.577529 5.918588 5.380259 15.024187 4.726070 41 H 7.553720 5.223272 5.576256 13.927978 4.711130 42 H 6.370310 3.227705 2.152409 12.887487 3.924278 43 H 3.356420 7.349216 8.728598 7.731829 5.807144 44 H 7.161183 2.101088 2.150113 11.994429 4.924051 45 H 4.091006 8.427690 10.125973 5.633783 7.124789 46 H 2.470207 5.641913 7.812150 5.650901 4.739368 47 H 5.836346 9.796668 11.662112 3.491277 8.897572 48 H 4.855113 7.553209 9.741153 3.492709 7.149267 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870192 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843073 4.491971 17 C 3.564826 3.640091 1.394835 3.625709 4.911127 18 C 3.672513 4.406971 5.888883 4.292911 2.217590 19 C 4.448664 4.387793 2.448884 4.865582 5.831361 20 C 4.742549 4.799643 2.438428 4.687728 6.166938 21 C 4.829149 2.528576 3.455770 6.032741 5.411967 22 C 3.915522 4.547902 6.180640 4.770631 2.436396 23 C 5.075024 5.074525 2.792690 5.195454 6.528464 24 C 4.940211 5.517376 7.019203 5.351652 3.585573 25 C 5.612376 3.474717 4.082209 6.531040 6.171332 26 C 6.159813 6.697110 8.324844 6.588102 4.722606 27 C 5.223598 5.702562 7.005824 5.439264 4.124991 28 C 7.353199 7.809775 9.421983 7.673065 5.972288 29 C 6.584903 6.972314 8.273948 6.707018 5.509737 30 C 7.536857 7.930522 9.400828 7.725766 6.302171 31 C 8.917547 9.253840 10.702393 9.039713 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182335 2.623365 34 H 2.745626 1.089025 2.864096 4.224503 3.068254 35 H 2.166967 4.188975 3.543387 1.090504 2.754195 36 H 2.171127 4.245854 2.706121 1.092575 3.447287 37 H 2.163814 4.705964 4.019073 1.092491 2.726416 38 H 3.224087 2.423410 2.714977 3.778763 3.754290 39 H 3.750657 3.881729 2.129998 3.627302 4.936293 40 H 5.162447 5.067568 3.424270 5.647787 6.474505 41 H 5.623022 5.708150 3.422477 5.388869 7.022417 42 H 4.986646 2.864443 3.751619 6.271706 5.565987 43 H 4.950510 5.418664 7.180141 5.814024 3.496089 44 H 6.467814 4.457815 4.880286 7.254503 7.021406 45 H 6.339002 6.915942 8.606228 6.862096 4.846502 46 H 4.579257 5.054941 6.144003 4.723174 3.723805 47 H 8.289092 8.735994 10.413642 8.629541 6.866359 48 H 7.051646 7.371538 8.509401 7.060915 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795516 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507465 4.150153 6.834378 4.228056 4.783238 22 C 6.653983 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634194 1.386009 1.384998 24 C 7.898635 7.768213 1.475717 9.252280 9.141094 25 C 4.679795 4.176685 7.309279 5.291806 4.839175 26 C 9.122446 9.132796 2.510166 10.487817 10.500075 27 C 8.070596 7.526667 2.483629 9.377318 8.904966 28 C 10.311122 10.121042 3.780565 11.669257 11.501262 29 C 9.389006 8.691905 3.763270 10.677555 10.058614 30 C 10.432050 9.925723 4.269779 11.757020 11.303148 31 C 11.779588 11.144983 5.705076 13.089570 12.511979 32 H 2.752651 3.847536 4.310249 3.981527 4.817570 33 H 4.137886 4.472832 3.614616 5.461304 5.724952 34 H 2.924119 4.162141 4.691567 4.203940 5.160135 35 H 4.569074 3.833392 4.108212 5.591185 4.990712 36 H 3.382818 3.002415 5.356049 4.169239 3.852652 37 H 4.562523 4.628514 4.322239 5.530358 5.582845 38 H 3.997690 2.875654 4.910861 5.046242 4.189724 39 H 3.350407 1.082991 6.585589 3.865882 2.145746 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408187 4.635781 7.084801 4.055952 5.149453 43 H 7.571037 8.316341 2.212138 8.915888 9.573273 44 H 5.564328 4.715862 8.036241 6.059574 5.269540 45 H 9.261008 9.534280 2.740456 10.626891 10.874325 46 H 7.292869 6.555308 2.672250 8.557483 7.925301 47 H 11.250935 11.156319 4.655166 12.616702 12.534245 48 H 9.713975 8.762359 4.630497 10.948718 10.096817 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794003 8.842632 0.000000 24 C 7.836960 2.538237 9.782032 0.000000 25 C 2.090758 7.714254 5.337638 8.011851 0.000000 26 C 8.962201 3.032466 11.089394 1.400410 9.214446 27 C 7.904910 3.763401 9.719293 1.400180 7.717878 28 C 9.991598 4.412564 12.187478 2.421604 10.032168 29 C 9.051717 4.946527 10.949378 2.421763 8.671848 30 C 10.032977 5.208669 12.125545 2.794253 9.787160 31 C 11.264416 6.620032 13.397127 4.229574 10.866967 32 H 4.832397 4.221650 4.844490 5.693783 5.970311 33 H 3.239831 3.839526 6.111256 4.610148 3.884122 34 H 2.644985 4.512837 5.148846 5.949113 4.135965 35 H 6.342232 4.879194 5.738599 4.915883 6.512688 36 H 6.020578 5.792046 4.340015 6.411928 6.495217 37 H 6.910547 4.657975 5.956817 5.393531 7.551828 38 H 3.706200 5.655072 5.089512 5.584836 3.186871 39 H 4.601345 7.259731 3.369525 7.387664 4.190733 40 H 4.716434 8.514385 2.161245 9.971985 6.020259 41 H 5.589515 9.419019 2.144021 9.810785 5.315650 42 H 1.080335 6.930125 4.875697 8.206721 3.150129 43 H 7.622423 1.079864 9.812704 2.942947 8.518565 44 H 3.134926 8.552267 5.900703 8.603009 1.080376 45 H 9.178608 2.745568 11.343460 2.162023 9.655631 46 H 7.215430 4.024596 8.804401 2.146265 6.909530 47 H 10.891858 5.076192 13.183343 3.404404 10.994665 48 H 9.318970 5.884804 11.090376 3.404817 8.700970 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454446 1.435321 32 H 6.804439 6.147603 8.073926 7.526055 8.390384 33 H 5.750882 4.818841 6.824255 6.056757 6.956200 34 H 7.015395 6.353459 8.221955 7.663073 8.508067 35 H 6.210154 4.757887 7.160894 5.938325 7.045177 36 H 7.669202 6.419453 8.737472 7.657817 8.733861 37 H 6.493517 5.652877 7.607493 6.899524 7.785946 38 H 6.944180 5.172151 7.784654 6.247558 7.483260 39 H 8.780661 6.968233 9.661192 8.040845 9.333639 40 H 11.149556 10.204553 12.379716 11.532024 12.556121 41 H 11.192502 9.447387 12.121005 10.522477 11.817609 42 H 9.263680 8.440874 10.375432 9.645452 10.549646 43 H 2.930436 4.299427 4.259047 5.300311 5.283879 44 H 9.809222 8.158595 10.519603 8.993344 10.147743 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270234 3.313883 0.000000 34 H 9.872174 2.594749 1.778499 0.000000 35 H 8.294509 3.058488 4.278974 4.728825 0.000000 36 H 10.021365 2.493459 4.742650 4.532191 1.775994 37 H 9.104870 2.475118 4.897101 4.856677 1.774472 38 H 8.649802 4.034890 2.569639 3.478567 3.478439 39 H 10.483975 4.302102 4.508539 4.618772 3.515528 40 H 13.915359 4.512832 6.141363 4.679017 6.467925 41 H 12.962931 5.792886 6.572439 6.160344 5.545479 42 H 11.829426 4.755466 3.633464 2.541230 6.740823 43 H 6.623986 5.157244 4.670329 5.287185 5.937301 44 H 11.132259 6.907455 4.774199 5.187606 7.119976 45 H 4.583850 6.829575 6.007235 7.069139 6.643142 46 H 4.598122 5.586607 4.273248 5.818339 3.954904 47 H 2.675287 8.948479 7.739522 9.080418 8.161429 48 H 2.675750 8.057718 6.507054 8.166158 6.183131 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813987 0.000000 39 H 3.143448 4.684450 2.397740 0.000000 40 H 4.979153 6.186084 6.023260 4.948233 0.000000 41 H 4.515215 6.282282 4.737415 2.494678 4.297680 42 H 6.246852 7.042603 4.523131 5.258053 4.312503 43 H 6.830867 5.624811 6.643520 8.317700 9.353746 44 H 7.182717 8.308131 3.710952 4.566082 6.818793 45 H 7.950160 6.656977 7.497078 9.292702 11.200913 46 H 5.626264 5.096604 4.213224 5.940964 9.436984 47 H 9.706091 8.494168 8.831156 10.722214 13.289951 48 H 7.927301 7.346506 6.302368 8.005930 11.860442 41 42 43 44 45 41 H 0.000000 42 H 6.046261 0.000000 43 H 10.462230 7.600856 0.000000 44 H 5.546821 4.165933 9.359549 0.000000 45 H 11.636233 9.358078 2.296339 10.332069 0.000000 46 H 8.423874 7.820580 4.765333 7.320371 4.294493 47 H 13.174215 11.229130 4.716379 11.492238 2.455401 48 H 10.457923 10.006397 6.316253 8.899221 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833537 0.0627584 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2687543830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2266263273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3235 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000470 -0.000003173 -0.000002100 2 9 0.000000306 -0.000002072 -0.000000408 3 9 -0.000000309 0.000001766 0.000000297 4 8 -0.000000308 0.000001507 0.000000478 5 7 0.000000156 -0.000000861 0.000002877 6 7 0.000000031 -0.000000387 -0.000001426 7 7 -0.000000105 0.000000424 0.000003722 8 7 0.000000172 -0.000000619 0.000005070 9 7 -0.000000362 0.000001785 -0.000000324 10 6 0.000000003 0.000000157 0.000000211 11 6 0.000000021 -0.000000337 -0.000001629 12 6 0.000000224 -0.000001193 0.000001340 13 6 -0.000000109 0.000000548 0.000000127 14 6 -0.000000229 0.000001017 -0.000002807 15 6 0.000000181 -0.000001148 -0.000001694 16 6 0.000000139 -0.000000542 -0.000000068 17 6 -0.000000328 0.000002165 0.000000491 18 6 0.000000193 -0.000001417 -0.000001559 19 6 -0.000000012 -0.000000171 -0.000000092 20 6 -0.000000401 0.000002564 0.000000520 21 6 0.000000441 -0.000001537 0.000003743 22 6 0.000000443 -0.000002827 -0.000001896 23 6 -0.000000177 0.000001401 0.000000314 24 6 0.000000092 -0.000000679 -0.000001341 25 6 0.000000016 0.000000540 0.000005050 26 6 0.000000239 -0.000001642 -0.000001814 27 6 -0.000000183 0.000000945 -0.000000642 28 6 0.000000087 -0.000000913 -0.000001393 29 6 -0.000000313 0.000001435 -0.000000459 30 6 -0.000000159 0.000000573 -0.000000799 31 6 -0.000000022 0.000001331 -0.000000659 32 1 0.000000190 -0.000001248 -0.000001980 33 1 0.000000231 -0.000001353 0.000001458 34 1 0.000000377 -0.000002304 0.000000951 35 1 -0.000000364 0.000001981 -0.000002470 36 1 -0.000000300 0.000001563 -0.000002782 37 1 -0.000000150 0.000000635 -0.000004036 38 1 -0.000000198 0.000001641 0.000001740 39 1 -0.000000467 0.000003049 0.000000674 40 1 0.000000181 -0.000001104 -0.000000247 41 1 -0.000000603 0.000003792 0.000000762 42 1 0.000000448 -0.000002587 0.000003363 43 1 0.000000615 -0.000003943 -0.000002069 44 1 -0.000000160 0.000001452 0.000005916 45 1 0.000000401 -0.000002744 -0.000002266 46 1 -0.000000227 0.000001455 -0.000000386 47 1 0.000000239 -0.000001572 -0.000001811 48 1 -0.000000411 0.000002647 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000001624 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 0.000000050 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= 4.68D-11 DEPred=-8.00D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00302 0.00330 0.00450 0.00539 0.00573 Eigenvalues --- 0.00715 0.01107 0.01335 0.01513 0.01635 Eigenvalues --- 0.01863 0.01951 0.02016 0.02101 0.02135 Eigenvalues --- 0.02152 0.02178 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02260 0.02283 Eigenvalues --- 0.02285 0.02289 0.02324 0.02456 0.02517 Eigenvalues --- 0.02563 0.02809 0.03815 0.04166 0.04927 Eigenvalues --- 0.05013 0.05418 0.05506 0.05618 0.05660 Eigenvalues --- 0.05770 0.06017 0.06613 0.07109 0.07549 Eigenvalues --- 0.07953 0.08708 0.09221 0.09362 0.12798 Eigenvalues --- 0.14622 0.15368 0.15504 0.15952 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16020 Eigenvalues --- 0.16051 0.16178 0.16227 0.16459 0.17322 Eigenvalues --- 0.18337 0.20085 0.22046 0.22138 0.22639 Eigenvalues --- 0.23072 0.23142 0.23343 0.24099 0.24280 Eigenvalues --- 0.24610 0.24923 0.24976 0.25284 0.25362 Eigenvalues --- 0.25945 0.26132 0.26772 0.27911 0.28553 Eigenvalues --- 0.29405 0.29864 0.31392 0.31468 0.32286 Eigenvalues --- 0.33227 0.33827 0.34439 0.34530 0.34540 Eigenvalues --- 0.34667 0.34758 0.34920 0.35422 0.35469 Eigenvalues --- 0.35508 0.35545 0.35629 0.35686 0.35735 Eigenvalues --- 0.35796 0.36079 0.36340 0.36387 0.36642 Eigenvalues --- 0.37566 0.40933 0.42254 0.42898 0.43384 Eigenvalues --- 0.43667 0.44350 0.45155 0.46116 0.46782 Eigenvalues --- 0.47016 0.47682 0.47757 0.48010 0.48576 Eigenvalues --- 0.48963 0.49492 0.49917 0.51004 0.52414 Eigenvalues --- 0.52699 0.53682 0.55394 0.56538 0.61463 Eigenvalues --- 0.65950 0.66829 1.29509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.01553640D-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= 3.01532216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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 0.000016 0.000004 NO Predicted change in Energy=-8.254313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761000 -1.705525 2.595672 2 9 0 -3.549856 -0.990158 1.769157 3 9 0 -6.992506 -0.954785 -1.395897 4 8 0 -0.814902 0.233630 -1.268210 5 7 0 -2.115236 2.018405 0.699920 6 7 0 1.554686 -1.054351 0.250354 7 7 0 -1.846418 2.725119 -0.422533 8 7 0 -3.654830 3.571692 0.625316 9 7 0 8.629510 0.996545 -1.668685 10 6 0 -1.513367 -0.223566 -0.136428 11 6 0 -0.879276 -1.582865 0.286725 12 6 0 -1.363357 0.816526 1.001558 13 6 0 -2.998602 -0.432823 -0.467608 14 6 0 -0.818240 -2.562385 -0.889810 15 6 0 0.488381 -1.411228 0.896962 16 6 0 -3.943180 -0.800844 0.488938 17 6 0 -3.470809 -0.251698 -1.767523 18 6 0 2.657454 -0.985959 1.075774 19 6 0 -5.286567 -0.982338 0.210833 20 6 0 -4.810225 -0.423476 -2.099743 21 6 0 -3.199280 2.529226 1.301130 22 6 0 2.415489 -1.303180 2.383773 23 6 0 -5.696059 -0.785862 -1.098645 24 6 0 3.952200 -0.574303 0.499654 25 6 0 -2.796651 3.644123 -0.421125 26 6 0 5.150537 -0.725418 1.208385 27 6 0 3.987718 -0.017357 -0.784500 28 6 0 6.355410 -0.321080 0.656575 29 6 0 5.187326 0.388470 -1.347632 30 6 0 6.376847 0.239148 -0.626061 31 6 0 7.622660 0.657786 -1.202983 32 1 0 -1.531806 -1.999888 1.058714 33 1 0 -0.308655 1.079700 1.102038 34 1 0 -1.729311 0.428577 1.951057 35 1 0 -0.158105 -2.178097 -1.668105 36 1 0 -1.813800 -2.713971 -1.313606 37 1 0 -0.436510 -3.528258 -0.550829 38 1 0 -1.009738 1.181099 -1.368033 39 1 0 -2.757262 0.025078 -2.533757 40 1 0 -5.983806 -1.264713 0.989149 41 1 0 -5.164383 -0.280457 -3.113270 42 1 0 -3.607918 2.119673 2.213492 43 1 0 3.100194 -1.310084 3.218781 44 1 0 -2.865194 4.390459 -1.199262 45 1 0 5.151537 -1.173433 2.195820 46 1 0 3.060998 0.095050 -1.334516 47 1 0 7.278844 -0.442799 1.211072 48 1 0 5.206658 0.821409 -2.341314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447286 0.000000 3 F 8.752890 4.676608 0.000000 4 O 4.601454 4.266524 6.292171 0.000000 5 N 5.072895 3.500408 6.084413 2.958011 0.000000 6 N 2.560173 5.326090 8.704858 3.095139 4.807522 7 N 5.961442 4.637724 6.400887 2.826076 1.353369 8 N 7.157575 4.704239 5.976151 4.774232 2.188291 9 N 9.348764 12.810258 15.745777 9.483636 11.050070 10 C 3.851405 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111415 6.371600 2.391991 3.829814 12 C 3.662627 2.938383 6.369667 2.406744 1.449421 13 C 5.013787 2.370152 4.133453 2.419435 2.855167 14 C 3.921325 4.123558 6.400161 2.821506 5.019271 15 C 1.745436 4.152756 7.837679 3.015307 4.310456 16 C 5.233171 1.352592 3.588132 3.734143 3.366609 17 C 6.249743 3.613817 3.610372 2.745669 3.616521 18 C 2.534641 6.245918 9.961519 4.363361 5.652082 19 C 6.540911 2.333366 2.343623 4.864353 4.393291 20 C 7.397913 4.108289 2.353728 4.133502 4.589539 21 C 5.940772 3.567634 5.813850 4.190051 1.340725 22 C 1.715843 6.005088 10.144834 5.112162 5.864789 23 C 7.495823 3.587787 1.340772 4.989369 4.890915 24 C 3.982048 7.620066 11.114156 5.148142 6.601213 25 C 7.097653 5.180850 6.301217 4.034395 2.089026 26 C 4.706720 8.722465 12.421288 6.529913 7.783223 27 C 4.968620 8.017639 11.037115 4.833439 6.602566 28 C 6.080642 9.989985 13.519656 7.444856 8.787884 29 C 6.287037 9.378344 12.253774 6.004751 7.757356 30 C 6.760108 10.285315 13.444617 7.220363 8.777212 31 C 8.191300 11.677947 14.705125 8.448469 10.014936 32 H 2.775941 2.365758 6.077549 3.304108 4.076249 33 H 3.336552 3.903171 7.419749 2.567137 2.075235 34 H 3.342390 2.315228 6.388820 3.352288 2.059571 35 H 4.387239 4.972921 6.948354 2.531348 5.200820 36 H 4.788424 3.935587 5.469964 3.112589 5.151751 37 H 3.828427 4.638664 7.093517 3.848327 5.928572 38 H 5.213355 4.583504 6.352660 0.972432 2.489907 39 H 6.456330 4.491545 4.493567 2.327631 3.852560 40 H 6.947491 2.570585 2.608060 5.835946 5.082161 41 H 8.350629 5.191191 2.597330 4.752527 5.396525 42 H 5.819419 3.141950 5.825412 4.845652 2.128205 43 H 2.452849 6.813731 11.103337 6.151758 6.680135 44 H 8.044367 6.183147 6.756109 4.635481 3.129852 45 H 4.440700 8.713775 12.665940 7.041146 8.076604 46 H 4.896778 7.383350 10.108357 3.878944 5.884864 47 H 6.781879 10.856878 14.516537 8.491945 9.724584 48 H 7.107960 9.841457 12.363991 6.144609 8.018231 6 7 8 9 10 6 N 0.000000 7 N 5.128809 0.000000 8 N 6.977101 2.255001 0.000000 9 N 7.611965 10.690460 12.759265 0.000000 10 C 3.201993 2.981194 4.423810 10.330269 0.000000 11 C 2.490948 4.471815 5.864112 10.044600 1.558469 12 C 3.546754 2.429837 3.603241 10.345047 1.548969 13 C 4.651258 3.361868 4.202530 11.777040 1.536031 14 C 3.033961 5.406772 6.925947 10.125839 2.553598 15 C 1.297101 4.929677 6.486099 8.868929 2.546651 16 C 5.508876 4.202333 4.384155 12.882487 2.574552 17 C 5.474640 3.648161 4.514183 12.164934 2.548105 18 C 1.379164 6.025104 7.798719 6.864971 4.409810 19 C 6.841746 5.097157 4.855261 14.181176 3.864370 20 C 6.814181 4.637978 4.972148 13.521419 3.842375 21 C 6.045358 2.199915 1.323249 12.291834 3.533658 22 C 2.313952 6.501261 7.981562 7.766931 4.790918 23 C 7.380054 5.253936 5.111451 14.447279 4.328620 24 C 2.457777 6.735026 8.664408 5.389480 5.513623 25 C 6.438997 1.321936 1.355270 11.795052 4.084958 26 C 3.735795 7.970161 9.815275 4.831764 6.816744 27 C 2.840057 6.456728 8.560222 4.832806 5.542965 28 C 4.873361 8.815542 10.740557 3.509202 7.909236 29 C 4.222720 7.469223 9.602560 3.510194 6.836732 30 C 5.068972 8.593228 10.644545 2.595228 7.918922 31 C 6.470232 9.723498 11.790476 1.159907 9.240201 32 H 3.327750 4.961730 5.978091 10.939363 2.141034 33 H 2.958307 2.719639 4.199307 9.358131 2.164169 34 H 3.984484 3.304807 3.917191 10.987734 2.197616 35 H 2.806589 5.333232 7.109637 9.343476 2.828951 36 H 4.067801 5.511694 6.830693 11.088586 2.770943 37 H 3.275206 6.411631 7.883539 10.193928 3.500334 38 H 3.767318 1.994492 4.084713 9.645702 1.934832 39 H 5.244935 3.546424 4.833616 11.460833 2.712247 40 H 7.577529 5.918580 5.380271 15.024193 4.726070 41 H 7.553726 5.223260 5.576273 13.927995 4.711129 42 H 6.370308 3.227705 2.152409 12.887489 3.924288 43 H 3.356420 7.349218 8.728583 7.731830 5.807142 44 H 7.161193 2.101089 2.150113 11.994468 4.924051 45 H 4.091009 8.427684 10.125947 5.633782 7.124786 46 H 2.470204 5.641960 7.812192 5.650902 4.739383 47 H 5.836348 9.796671 11.662096 3.491276 8.897573 48 H 4.855112 7.553258 9.741197 3.492710 7.149282 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168588 3.087742 1.393788 3.843074 4.491969 17 C 3.564826 3.640091 1.394835 3.625711 4.911128 18 C 3.672513 4.406969 5.888884 4.292912 2.217590 19 C 4.448663 4.387794 2.448884 4.865583 5.831358 20 C 4.742549 4.799643 2.438428 4.687730 6.166938 21 C 4.829154 2.528576 3.455783 6.032750 5.411966 22 C 3.915522 4.547895 6.180637 4.770634 2.436396 23 C 5.075023 5.074525 2.792690 5.195456 6.528463 24 C 4.940212 5.517377 7.019206 5.351652 3.585573 25 C 5.612378 3.474718 4.082209 6.531042 6.171334 26 C 6.159815 6.697103 8.324844 6.588109 4.722607 27 C 5.223598 5.702576 7.005834 5.439255 4.124991 28 C 7.353201 7.809771 9.421986 7.673071 5.972289 29 C 6.584903 6.972329 8.273959 6.707010 5.509737 30 C 7.536858 7.930528 9.400835 7.725764 6.302172 31 C 8.917548 9.253848 10.702402 9.039711 7.719360 32 H 1.093467 2.822026 2.633788 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182333 2.623364 34 H 2.745626 1.089025 2.864097 4.224504 3.068250 35 H 2.166967 4.188973 3.543388 1.090504 2.754197 36 H 2.171127 4.245855 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423410 2.714975 3.778762 3.754294 39 H 3.750657 3.881728 2.129998 3.627303 4.936295 40 H 5.162446 5.067570 3.424270 5.647788 6.474502 41 H 5.623022 5.708150 3.422477 5.388871 7.022418 42 H 4.986653 2.864442 3.751639 6.271718 5.565984 43 H 4.950510 5.418656 7.180137 5.814027 3.496089 44 H 6.467815 4.457816 4.880283 7.254503 7.021410 45 H 6.339005 6.915927 8.606226 6.862109 4.846504 46 H 4.579255 5.054967 6.144016 4.723157 3.723805 47 H 8.289094 8.735985 10.413643 8.629549 6.866360 48 H 7.051646 7.371560 8.509416 7.060901 6.142738 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795520 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134281 2.424456 0.000000 21 C 3.507479 4.150168 6.834372 4.228073 4.783255 22 C 6.653977 7.279243 1.367493 8.009137 8.549078 23 C 2.365001 2.384211 8.634195 1.386009 1.384998 24 C 7.898636 7.768219 1.475717 9.252281 9.141100 25 C 4.679794 4.176685 7.309284 5.291805 4.839174 26 C 9.122444 9.132801 2.510165 10.487814 10.500079 27 C 8.070603 7.526678 2.483629 9.377326 8.904977 28 C 10.311121 10.121050 3.780565 11.669257 11.501269 29 C 9.389015 8.691918 3.763271 10.677563 10.058627 30 C 10.432054 9.925734 4.269779 11.757025 11.303159 31 C 11.779594 11.144996 5.705077 13.089577 12.511992 32 H 2.752649 3.847534 4.310249 3.981524 4.817567 33 H 4.137887 4.472831 3.614614 5.461305 5.724952 34 H 2.924121 4.162142 4.691561 4.203942 5.160137 35 H 4.569075 3.833394 4.108216 5.591186 4.990714 36 H 3.382821 3.002418 5.356050 4.169241 3.852654 37 H 4.562525 4.628516 4.322238 5.530360 5.582847 38 H 3.997688 2.875651 4.910869 5.046240 4.189721 39 H 3.350407 1.082991 6.585595 3.865882 2.145746 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900953 3.399592 1.083106 42 H 3.408212 4.635804 7.084789 4.055981 5.149480 43 H 7.571029 8.316339 2.212138 8.915880 9.573270 44 H 5.564324 4.715857 8.036249 6.059568 5.269534 45 H 9.261001 9.534282 2.740456 10.626886 10.874328 46 H 7.292881 6.555322 2.672251 8.557494 7.925314 47 H 11.250933 11.156325 4.655166 12.616700 12.534252 48 H 9.713987 8.762376 4.630497 10.948731 10.096833 21 22 23 24 25 21 C 0.000000 22 C 6.883682 0.000000 23 C 4.794021 8.842628 0.000000 24 C 7.836958 2.538237 9.782035 0.000000 25 C 2.090758 7.714251 5.337637 8.011862 0.000000 26 C 8.962185 3.032464 11.089395 1.400410 9.214445 27 C 7.904928 3.763403 9.719302 1.400180 7.717911 28 C 9.991586 4.412563 12.187482 2.421604 10.032173 29 C 9.051737 4.946529 10.949389 2.421763 8.671885 30 C 10.032982 5.208669 12.125553 2.794253 9.787182 31 C 11.264424 6.620033 13.397137 4.229574 10.866994 32 H 4.832402 4.221649 4.844487 5.693783 5.970311 33 H 3.239827 3.839521 6.111256 4.610148 3.884124 34 H 2.644983 4.512826 5.148848 5.949110 4.135964 35 H 6.342238 4.879199 5.738600 4.915886 6.512690 36 H 6.020590 5.792048 4.340017 6.411929 6.495219 37 H 6.910554 4.657978 5.956819 5.393528 7.551830 38 H 3.706206 5.655075 5.089509 5.584847 3.186876 39 H 4.601358 7.259733 3.369525 7.387673 4.190734 40 H 4.716449 8.514377 2.161245 9.971985 6.020258 41 H 5.589533 9.419018 2.144021 9.810792 5.315649 42 H 1.080335 6.930104 4.875728 8.206712 3.150129 43 H 7.622405 1.079864 9.812698 2.942947 8.518560 44 H 3.134926 8.552268 5.900696 8.603025 1.080376 45 H 9.178578 2.745564 11.343459 2.162024 9.655617 46 H 7.215464 4.024599 8.804413 2.146265 6.909578 47 H 10.891837 5.076190 13.183345 3.404405 10.994662 48 H 9.319003 5.884806 11.090391 3.404817 8.701022 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804439 6.147603 8.073927 7.526055 8.390384 33 H 5.750873 4.818857 6.824249 6.056772 6.956205 34 H 7.015382 6.353468 8.221946 7.663083 8.508068 35 H 6.210165 4.757878 7.160902 5.938317 7.045178 36 H 7.669209 6.419446 8.737478 7.657811 8.733861 37 H 6.493523 5.652860 7.607496 6.899507 7.785939 38 H 6.944187 5.172174 7.784664 6.247583 7.483278 39 H 8.780670 6.968247 9.661203 8.040860 9.333653 40 H 11.149552 10.204559 12.379713 11.532032 12.556124 41 H 11.192510 9.447399 12.121015 10.522492 11.817622 42 H 9.263656 8.440885 10.375412 9.645465 10.549643 43 H 2.930433 4.299431 4.259045 5.300315 5.283880 44 H 9.809226 8.158632 10.519614 8.993388 10.147772 45 H 1.084319 3.401955 2.131922 3.872580 3.385230 46 H 3.392002 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270241 3.313885 0.000000 34 H 9.872177 2.594751 1.778499 0.000000 35 H 8.294509 3.058488 4.278971 4.728824 0.000000 36 H 10.021365 2.493458 4.742650 4.532193 1.775994 37 H 9.104861 2.475119 4.897100 4.856677 1.774472 38 H 8.649821 4.034889 2.569639 3.478567 3.478436 39 H 10.483991 4.302101 4.508537 4.618772 3.515530 40 H 13.915364 4.512829 6.141364 4.679020 6.467925 41 H 12.962946 5.792884 6.572438 6.160346 5.545481 42 H 11.829425 4.755474 3.633457 2.541228 6.740833 43 H 6.623987 5.157242 4.670323 5.287172 5.937307 44 H 11.132294 6.907454 4.774202 5.187605 7.119977 45 H 4.583849 6.829576 6.007217 7.069117 6.643159 46 H 4.598122 5.586606 4.273276 5.818359 3.954884 47 H 2.675287 8.948480 7.739511 9.080404 8.161441 48 H 2.675750 8.057717 6.507077 8.166176 6.183116 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977568 4.813985 0.000000 39 H 3.143450 4.684452 2.397736 0.000000 40 H 4.979155 6.186086 6.023259 4.948233 0.000000 41 H 4.515218 6.282284 4.737412 2.494678 4.297680 42 H 6.246870 7.042614 4.523138 5.258072 4.312532 43 H 6.830868 5.624814 6.643523 8.317701 9.353736 44 H 7.182718 8.308132 3.710956 4.566079 6.818787 45 H 7.950172 6.656993 7.497078 9.292709 11.200904 46 H 5.626250 5.096576 4.213256 5.940979 9.436994 47 H 9.706100 8.494177 8.831162 10.722224 13.289946 48 H 7.927289 7.346481 6.302399 8.005947 11.860454 41 42 43 44 45 41 H 0.000000 42 H 6.046288 0.000000 43 H 10.462229 7.600829 0.000000 44 H 5.546814 4.165933 9.359549 0.000000 45 H 11.636239 9.358040 2.296330 10.332060 0.000000 46 H 8.423887 7.820608 4.765338 7.320424 4.294493 47 H 13.174224 11.229100 4.716375 11.492241 2.455400 48 H 10.457940 10.006422 6.316257 8.899281 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627583 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2682622647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2261342429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000429 -0.000003103 -0.000002117 2 9 0.000000294 -0.000002054 -0.000000347 3 9 -0.000000312 0.000001785 0.000000304 4 8 -0.000000229 0.000001519 0.000000561 5 7 0.000000087 -0.000000892 0.000002870 6 7 -0.000000062 -0.000000450 -0.000001455 7 7 0.000000248 0.000000663 0.000003786 8 7 0.000000114 -0.000000927 0.000004952 9 7 -0.000000289 0.000001906 -0.000000414 10 6 -0.000000083 0.000000146 0.000000135 11 6 0.000000099 -0.000000369 -0.000001581 12 6 0.000000237 -0.000001179 0.000001289 13 6 -0.000000136 0.000000608 0.000000057 14 6 -0.000000225 0.000001043 -0.000002824 15 6 0.000000241 -0.000001074 -0.000001669 16 6 0.000000159 -0.000000513 -0.000000117 17 6 -0.000000296 0.000002126 0.000000541 18 6 0.000000077 -0.000001399 -0.000001654 19 6 0.000000008 -0.000000156 -0.000000006 20 6 -0.000000384 0.000002549 0.000000519 21 6 0.000000270 -0.000001490 0.000003716 22 6 0.000000448 -0.000002942 -0.000001771 23 6 -0.000000200 0.000001396 0.000000238 24 6 0.000000133 -0.000000720 -0.000001343 25 6 -0.000000022 0.000000566 0.000005158 26 6 0.000000387 -0.000001643 -0.000001742 27 6 -0.000000140 0.000000968 -0.000000815 28 6 0.000000124 -0.000000963 -0.000001747 29 6 -0.000000051 0.000001578 -0.000000237 30 6 0.000000026 0.000000683 -0.000000907 31 6 -0.000000535 0.000001067 -0.000000367 32 1 0.000000192 -0.000001276 -0.000001986 33 1 0.000000233 -0.000001329 0.000001473 34 1 0.000000365 -0.000002344 0.000000954 35 1 -0.000000367 0.000001958 -0.000002446 36 1 -0.000000288 0.000001577 -0.000002781 37 1 -0.000000169 0.000000640 -0.000004030 38 1 -0.000000211 0.000001641 0.000001731 39 1 -0.000000490 0.000003018 0.000000685 40 1 0.000000161 -0.000001086 -0.000000238 41 1 -0.000000611 0.000003774 0.000000762 42 1 0.000000398 -0.000002628 0.000003313 43 1 0.000000638 -0.000003926 -0.000002044 44 1 -0.000000109 0.000001469 0.000005924 45 1 0.000000397 -0.000002863 -0.000002299 46 1 -0.000000287 0.000001578 -0.000000329 47 1 0.000000204 -0.000001688 -0.000001843 48 1 -0.000000473 0.000002751 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000150 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 167 234 DE= 2.91D-11 DEPred=-8.25D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00308 0.00385 0.00483 0.00547 0.00602 Eigenvalues --- 0.00714 0.01112 0.01335 0.01521 0.01642 Eigenvalues --- 0.01864 0.01956 0.02016 0.02101 0.02136 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02261 0.02285 Eigenvalues --- 0.02286 0.02292 0.02324 0.02455 0.02517 Eigenvalues --- 0.02564 0.02811 0.03814 0.04203 0.04928 Eigenvalues --- 0.05014 0.05420 0.05507 0.05619 0.05668 Eigenvalues --- 0.05796 0.06018 0.06613 0.07111 0.07549 Eigenvalues --- 0.07963 0.08709 0.09221 0.09363 0.12822 Eigenvalues --- 0.14622 0.15369 0.15504 0.15953 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16178 0.16227 0.16463 0.17322 Eigenvalues --- 0.18334 0.20138 0.22045 0.22138 0.22655 Eigenvalues --- 0.23074 0.23141 0.23341 0.24102 0.24280 Eigenvalues --- 0.24618 0.24923 0.24981 0.25333 0.25359 Eigenvalues --- 0.25945 0.26135 0.26797 0.27902 0.28551 Eigenvalues --- 0.29402 0.29885 0.31392 0.31482 0.32295 Eigenvalues --- 0.33258 0.33824 0.34438 0.34531 0.34540 Eigenvalues --- 0.34669 0.34759 0.34925 0.35434 0.35468 Eigenvalues --- 0.35509 0.35546 0.35630 0.35687 0.35735 Eigenvalues --- 0.35796 0.36078 0.36336 0.36388 0.36644 Eigenvalues --- 0.37537 0.40933 0.42266 0.42894 0.43385 Eigenvalues --- 0.43667 0.44344 0.45139 0.46115 0.46781 Eigenvalues --- 0.47020 0.47679 0.47755 0.48018 0.48566 Eigenvalues --- 0.48963 0.49494 0.49916 0.51009 0.52414 Eigenvalues --- 0.52700 0.53679 0.55385 0.56536 0.61451 Eigenvalues --- 0.65949 0.66850 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.52008245D-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= 3.07975485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 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2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12245 0.00000 0.00000 -0.00001 -0.00001 3.12244 D5 -2.84104 -0.00000 0.00000 0.00002 0.00002 -2.84101 D6 -0.75542 0.00000 0.00000 0.00002 0.00002 -0.75539 D7 1.35832 -0.00000 0.00000 0.00002 0.00002 1.35834 D8 3.03714 -0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02874 -0.00000 0.00000 -0.00003 -0.00003 -1.02877 D11 1.05702 -0.00000 0.00000 -0.00003 -0.00003 1.05699 D12 3.12071 -0.00000 0.00000 -0.00003 -0.00003 3.12068 D13 1.97177 -0.00000 0.00000 -0.00003 -0.00003 1.97174 D14 -2.22565 -0.00000 0.00000 -0.00003 -0.00003 -2.22568 D15 -0.16196 -0.00000 0.00000 -0.00003 -0.00003 -0.16200 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 -0.00000 0.00000 0.00000 0.00000 0.11914 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 -0.00000 0.00000 0.00002 0.00002 -3.12645 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 0.00000 0.00000 -0.00001 -0.00001 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00001 -0.00001 1.25299 D32 -2.98440 0.00000 0.00000 -0.00001 -0.00001 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98850 D34 -0.81768 -0.00000 0.00000 -0.00001 -0.00001 -0.81769 D35 1.22810 -0.00000 0.00000 -0.00001 -0.00001 1.22809 D36 1.17815 0.00000 0.00000 -0.00001 -0.00001 1.17814 D37 -2.93423 -0.00000 0.00000 -0.00001 -0.00001 -2.93424 D38 -0.88845 0.00000 0.00000 -0.00001 -0.00001 -0.88846 D39 1.23165 -0.00000 0.00000 -0.00001 -0.00001 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00001 -0.00001 -0.85245 D41 -2.95948 -0.00000 0.00000 -0.00001 -0.00001 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00001 -0.00001 -2.99693 D43 1.20218 -0.00000 0.00000 -0.00001 -0.00001 1.20217 D44 -0.90486 -0.00000 0.00000 -0.00001 -0.00001 -0.90488 D45 -0.88695 -0.00000 0.00000 -0.00001 -0.00001 -0.88696 D46 -2.97104 -0.00000 0.00000 -0.00001 -0.00001 -2.97105 D47 1.20510 -0.00000 0.00000 -0.00001 -0.00001 1.20509 D48 -3.06856 0.00000 0.00000 0.00001 0.00001 -3.06855 D49 0.06725 0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16918 0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11850 0.00000 0.00000 -0.00001 -0.00001 1.11849 D55 -0.98368 0.00000 0.00000 -0.00001 -0.00001 -0.98368 D56 -3.07179 0.00000 0.00000 -0.00001 -0.00001 -3.07179 D57 -1.07165 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D61 1.05722 0.00000 0.00000 -0.00000 -0.00000 1.05722 D62 -1.03089 0.00000 0.00000 -0.00000 -0.00000 -1.03089 D63 1.93035 0.00000 0.00000 0.00003 0.00003 1.93038 D64 -1.22093 0.00000 0.00000 0.00003 0.00003 -1.22090 D65 -2.17152 0.00000 0.00000 0.00003 0.00003 -2.17150 D66 0.96038 0.00000 0.00000 0.00003 0.00003 0.96041 D67 -0.10449 0.00000 0.00000 0.00003 0.00003 -0.10446 D68 3.02741 -0.00000 0.00000 0.00003 0.00003 3.02744 D69 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01571 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12322 0.00000 0.00000 0.00001 0.00001 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00002 -0.00002 3.13046 D88 0.00404 0.00000 0.00000 -0.00001 -0.00001 0.00404 D89 -2.92718 0.00000 0.00000 0.00010 0.00010 -2.92708 D90 0.21607 0.00000 0.00000 0.00011 0.00011 0.21618 D91 0.22926 0.00000 0.00000 0.00012 0.00012 0.22937 D92 -2.91067 0.00000 0.00000 0.00012 0.00012 -2.91055 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00001 0.00001 -3.13044 D102 0.02448 0.00000 0.00000 0.00002 0.00002 0.02450 D103 0.00949 -0.00000 0.00000 0.00001 0.00001 0.00949 D104 -3.11877 0.00000 0.00000 0.00001 0.00001 -3.11876 D105 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D106 -0.00671 0.00000 0.00000 -0.00001 -0.00001 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00001 -0.00001 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12328 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000537 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.833664D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761009 -1.705564 2.595693 2 9 0 -3.549874 -0.990111 1.769176 3 9 0 -6.992507 -0.954748 -1.395897 4 8 0 -0.814887 0.233573 -1.268205 5 7 0 -2.115194 2.018401 0.699885 6 7 0 1.554672 -1.054381 0.250369 7 7 0 -1.846322 2.725110 -0.422558 8 7 0 -3.654767 3.571706 0.625216 9 7 0 8.629441 0.996697 -1.668678 10 6 0 -1.513361 -0.223595 -0.136417 11 6 0 -0.879288 -1.582895 0.286760 12 6 0 -1.363343 0.816513 1.001552 13 6 0 -2.998598 -0.432837 -0.467599 14 6 0 -0.818270 -2.562439 -0.889756 15 6 0 0.488374 -1.411261 0.896987 16 6 0 -3.943186 -0.800819 0.488950 17 6 0 -3.470795 -0.251734 -1.767521 18 6 0 2.657447 -0.985989 1.075780 19 6 0 -5.286576 -0.982295 0.210843 20 6 0 -4.810212 -0.423498 -2.099744 21 6 0 -3.199256 2.529236 1.301051 22 6 0 2.415497 -1.303216 2.383780 23 6 0 -5.696058 -0.785842 -1.098642 24 6 0 3.952182 -0.574310 0.499654 25 6 0 -2.796544 3.644126 -0.421189 26 6 0 5.150542 -0.725533 1.208323 27 6 0 3.987665 -0.017223 -0.784441 28 6 0 6.355403 -0.321158 0.656514 29 6 0 5.187261 0.388643 -1.347570 30 6 0 6.376805 0.239215 -0.626058 31 6 0 7.622604 0.657897 -1.202977 32 1 0 -1.531820 -1.999895 1.058760 33 1 0 -0.308637 1.079670 1.102041 34 1 0 -1.729316 0.428586 1.951054 35 1 0 -0.158135 -2.178172 -1.668061 36 1 0 -1.813833 -2.714024 -1.313542 37 1 0 -0.436547 -3.528309 -0.550758 38 1 0 -1.009694 1.181048 -1.368034 39 1 0 -2.757238 0.025010 -2.533757 40 1 0 -5.983824 -1.264637 0.989163 41 1 0 -5.164363 -0.280497 -3.113276 42 1 0 -3.607937 2.119690 2.213397 43 1 0 3.100212 -1.310113 3.218780 44 1 0 -2.865047 4.390462 -1.199329 45 1 0 5.151566 -1.173665 2.195706 46 1 0 3.060927 0.095264 -1.334409 47 1 0 7.278855 -0.442961 1.210963 48 1 0 5.206566 0.821693 -2.341204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447327 0.000000 3 F 8.752915 4.676607 0.000000 4 O 4.601457 4.266525 6.292170 0.000000 5 N 5.072923 3.500405 6.084414 2.958004 0.000000 6 N 2.560173 5.326096 8.704849 3.095110 4.807492 7 N 5.961450 4.637742 6.400934 2.826080 1.353370 8 N 7.157614 4.704234 5.976135 4.774211 2.188291 9 N 9.348759 12.810229 15.745723 9.483569 11.049939 10 C 3.851418 2.892441 5.669384 1.406347 2.467418 11 C 2.834924 3.111427 6.371605 2.391991 3.829814 12 C 3.662653 2.938376 6.369664 2.406745 1.449420 13 C 5.013805 2.370153 4.133453 2.419435 2.855169 14 C 3.921315 4.123566 6.400161 2.821510 5.019270 15 C 1.745436 4.152774 7.837685 3.015299 4.310453 16 C 5.233200 1.352592 3.588133 3.734142 3.366609 17 C 6.249754 3.613818 3.610372 2.745667 3.616527 18 C 2.534640 6.245931 9.961514 4.363336 5.652058 19 C 6.540941 2.333366 2.343623 4.864352 4.393291 20 C 7.397928 4.108290 2.353728 4.133500 4.589545 21 C 5.940819 3.567615 5.813813 4.190031 1.340725 22 C 1.715844 6.005117 10.144847 5.112152 5.864794 23 C 7.495847 3.587786 1.340772 4.989367 4.890917 24 C 3.982047 7.620067 11.114138 5.148101 6.601159 25 C 7.097672 5.180864 6.301253 4.034386 2.089026 26 C 4.706724 8.722488 12.421278 6.529887 7.783226 27 C 4.968613 8.017604 11.037074 4.833367 6.602415 28 C 6.080644 9.989997 13.519635 7.444819 8.787857 29 C 6.287029 9.378305 12.253725 6.004676 7.757193 30 C 6.760104 10.285297 13.444579 7.220306 8.777111 31 C 8.191296 11.677923 14.705078 8.448406 10.014818 32 H 2.775943 2.365776 6.077563 3.304110 4.076251 33 H 3.336565 3.903162 7.419748 2.567145 2.075233 34 H 3.342436 2.315214 6.388808 3.352288 2.059572 35 H 4.387230 4.972925 6.948344 2.531349 5.200816 36 H 4.788416 3.935589 5.469963 3.112600 5.151753 37 H 3.828407 4.638680 7.093524 3.848329 5.928572 38 H 5.213353 4.583506 6.352672 0.972432 2.489896 39 H 6.456331 4.491545 4.493568 2.327628 3.852567 40 H 6.947527 2.570583 2.608060 5.835945 5.082157 41 H 8.350640 5.191191 2.597329 4.752525 5.396532 42 H 5.819485 3.141905 5.825331 4.845629 2.128206 43 H 2.452853 6.813765 11.103355 6.151748 6.680142 44 H 8.044378 6.183169 6.756170 4.635475 3.129851 45 H 4.440709 8.713821 12.665940 7.041133 8.076668 46 H 4.896765 7.383290 10.108305 3.878846 5.884645 47 H 6.781884 10.856903 14.516522 8.491916 9.724591 48 H 7.107950 9.841397 12.363928 6.144518 8.018011 6 7 8 9 10 6 N 0.000000 7 N 5.128757 0.000000 8 N 6.977066 2.255001 0.000000 9 N 7.611965 10.690269 12.759091 0.000000 10 C 3.201974 2.981208 4.423801 10.330217 0.000000 11 C 2.490946 4.471822 5.864107 10.044599 1.558469 12 C 3.546735 2.429836 3.603241 10.344966 1.548969 13 C 4.651243 3.361904 4.202520 11.776988 1.536031 14 C 3.033970 5.406786 6.925937 10.125878 2.553598 15 C 1.297101 4.929662 6.486096 8.868927 2.546649 16 C 5.508872 4.202364 4.384146 12.882445 2.574553 17 C 5.474618 3.648210 4.514171 12.164870 2.548105 18 C 1.379164 6.025048 7.798695 6.864969 4.409797 19 C 6.841742 5.097194 4.855248 14.181133 3.864371 20 C 6.814162 4.638030 4.972134 13.521356 3.842374 21 C 6.045336 2.199915 1.323248 12.291707 3.533644 22 C 2.313953 6.501234 7.981574 7.766925 4.790919 23 C 7.380043 5.253983 5.111436 14.447225 4.328620 24 C 2.457776 6.734931 8.664346 5.389478 5.513597 25 C 6.438948 1.321936 1.355270 11.794840 4.084963 26 C 3.735786 7.970120 9.815281 4.831765 6.816735 27 C 2.840067 6.456528 8.560042 4.832804 5.542907 28 C 4.873355 8.815466 10.740525 3.509203 7.909217 29 C 4.222728 7.469004 9.602356 3.510191 6.836671 30 C 5.068972 8.593073 10.644417 2.595227 7.918880 31 C 6.470232 9.723322 11.790322 1.159907 9.240154 32 H 3.327751 4.961742 5.978094 10.939365 2.141035 33 H 2.958283 2.719623 4.199309 9.358045 2.164171 34 H 3.984482 3.304806 3.917194 10.987677 2.197615 35 H 2.806598 5.333238 7.109618 9.343516 2.828948 36 H 4.067808 5.511722 6.830683 11.088622 2.770946 37 H 3.275222 6.411642 7.883532 10.193997 3.500335 38 H 3.767273 1.994492 4.084692 9.645585 1.934834 39 H 5.244904 3.546473 4.833604 11.460760 2.712245 40 H 7.577530 5.918611 5.380258 15.024156 4.726070 41 H 7.553704 5.223315 5.576260 13.927926 4.711129 42 H 6.370302 3.227706 2.152409 12.887399 3.924266 43 H 3.356420 7.349188 8.728601 7.731817 5.807144 44 H 7.161136 2.101088 2.150113 11.994215 4.924059 45 H 4.090991 8.427704 10.126030 5.633787 7.124794 46 H 2.470225 5.641689 7.811935 5.650900 4.739301 47 H 5.836338 9.796628 11.662107 3.491279 8.897563 48 H 4.855124 7.552974 9.740915 3.492706 7.149205 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870192 2.494991 0.000000 16 C 3.168596 3.087737 1.393788 3.843077 4.491978 17 C 3.564824 3.640093 1.394835 3.625703 4.911123 18 C 3.672512 4.406957 5.888874 4.292916 2.217589 19 C 4.448671 4.387789 2.448884 4.865587 5.831368 20 C 4.742549 4.799643 2.438428 4.687723 6.166936 21 C 4.829147 2.528577 3.455759 6.032735 5.411969 22 C 3.915523 4.547904 6.180643 4.770631 2.436396 23 C 5.075028 5.074522 2.792690 5.195455 6.528467 24 C 4.940210 5.517345 7.019183 5.351666 3.585572 25 C 5.612381 3.474717 4.082231 6.531047 6.171322 26 C 6.159805 6.697115 8.324834 6.588085 4.722601 27 C 5.223604 5.702471 7.005783 5.439322 4.124994 28 C 7.353193 7.809762 9.421966 7.673061 5.972284 29 C 6.584908 6.972221 8.273903 6.707077 5.509740 30 C 7.536856 7.930465 9.400795 7.725794 6.302170 31 C 8.917547 9.253775 10.702356 9.039747 7.719359 32 H 1.093468 2.822022 2.633796 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182336 2.623359 34 H 2.745629 1.089025 2.864090 4.224504 3.068264 35 H 2.166967 4.188974 3.543379 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726415 38 H 3.224086 2.423405 2.714985 3.778768 3.754277 39 H 3.750650 3.881731 2.129997 3.627290 4.936283 40 H 5.162456 5.067563 3.424270 5.647794 6.474515 41 H 5.623020 5.708152 3.422477 5.388862 7.022412 42 H 4.986641 2.864445 3.751591 6.271693 5.565997 43 H 4.950512 5.418667 7.180145 5.814024 3.496090 44 H 6.467820 4.457815 4.880316 7.254514 7.021394 45 H 6.338986 6.915985 8.606230 6.862048 4.846491 46 H 4.579269 5.054807 6.143948 4.723269 3.723812 47 H 8.289083 8.736001 10.413631 8.629521 6.866354 48 H 7.051656 7.371414 8.509345 7.060998 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629255 6.795501 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134266 2.424456 0.000000 21 C 3.507451 4.150140 6.834363 4.228038 4.783223 22 C 6.653994 7.279241 1.367493 8.009155 8.549080 23 C 2.365001 2.384211 8.634188 1.386008 1.384998 24 C 7.898624 7.768187 1.475717 9.252271 9.141071 25 C 4.679816 4.176715 7.309234 5.291832 4.839211 26 C 9.122448 9.132775 2.510165 10.487818 10.500055 27 C 8.070561 7.526624 2.483628 9.377286 8.904927 28 C 10.311115 10.121015 3.780564 11.669250 11.501235 29 C 9.388967 8.691857 3.763269 10.677518 10.058569 30 C 10.432025 9.925684 4.269777 11.756995 11.303110 31 C 11.779558 11.144938 5.705075 13.089540 12.511936 32 H 2.752663 3.847539 4.310250 3.981540 4.817575 33 H 4.137882 4.472836 3.614594 5.461300 5.724955 34 H 2.924108 4.162137 4.691569 4.203929 5.160129 35 H 4.569071 3.833376 4.108219 5.591181 4.990697 36 H 3.382821 3.002414 5.356053 4.169242 3.852650 37 H 4.562534 4.628511 4.322247 5.530371 5.582845 38 H 3.997695 2.875669 4.910824 5.046248 4.189738 39 H 3.350407 1.082991 6.585567 3.865882 2.145747 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163344 8.900933 3.399592 1.083106 42 H 3.408150 4.635749 7.084804 4.055905 5.149413 43 H 7.571051 8.316339 2.212136 8.915905 9.573275 44 H 5.564358 4.715905 8.036186 6.059613 5.269595 45 H 9.261023 9.534266 2.740454 10.626905 10.874312 46 H 7.292819 6.555256 2.672249 8.557438 7.925256 47 H 11.250937 11.156295 4.655166 12.616702 12.534222 48 H 9.713922 8.762303 4.630496 10.948668 10.096764 21 22 23 24 25 21 C 0.000000 22 C 6.883709 0.000000 23 C 4.793985 8.842639 0.000000 24 C 7.836919 2.538235 9.782016 0.000000 25 C 2.090758 7.714235 5.337671 8.011770 0.000000 26 C 8.962212 3.032472 11.089385 1.400410 9.214413 27 C 7.904782 3.763392 9.719259 1.400180 7.717702 28 C 9.991581 4.412567 12.187461 2.421603 10.032102 29 C 9.051575 4.946518 10.949339 2.421763 8.671650 30 C 10.032891 5.208664 12.125514 2.794252 9.787018 31 C 11.264312 6.620027 13.397090 4.229572 10.866803 32 H 4.832399 4.221653 4.844500 5.693784 5.970323 33 H 3.239834 3.839519 6.111255 4.610109 3.884115 34 H 2.644987 4.512856 5.148837 5.949099 4.135965 35 H 6.342219 4.879195 5.738590 4.915900 6.512684 36 H 6.020571 5.792046 4.340016 6.411941 6.495235 37 H 6.910544 4.657972 5.956825 5.393554 7.551834 38 H 3.706185 5.655052 5.089522 5.584779 3.186864 39 H 4.601335 7.259721 3.369525 7.387631 4.190762 40 H 4.716415 8.514402 2.161246 9.971981 6.020282 41 H 5.589502 9.419015 2.144021 9.810758 5.315690 42 H 1.080335 6.930157 4.875651 8.206702 3.150129 43 H 7.622440 1.079864 9.812714 2.942942 8.518544 44 H 3.134926 8.552239 5.900753 8.602913 1.080376 45 H 9.178677 2.745583 11.343460 2.162023 9.655657 46 H 7.215245 4.024582 8.804358 2.146265 6.909295 47 H 10.891872 5.076199 13.183331 3.404404 10.994629 48 H 9.318775 5.884792 11.090326 3.404816 8.700710 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147609 8.073924 7.526061 8.390386 33 H 5.750886 4.818735 6.824240 6.056650 6.956136 34 H 7.015418 6.353389 8.221960 7.662999 8.508029 35 H 6.210137 4.757956 7.160889 5.938394 7.045209 36 H 7.669186 6.419506 8.737468 7.657873 8.733888 37 H 6.493496 5.652963 7.607490 6.899612 7.785992 38 H 6.944147 5.172044 7.784605 6.247446 7.483178 39 H 8.780631 6.968186 9.661154 8.040793 9.333592 40 H 11.149564 10.204524 12.379715 11.531991 12.556101 41 H 11.192477 9.447349 12.120973 10.522432 11.817567 42 H 9.263715 8.440770 10.375441 9.645337 10.549586 43 H 2.930448 4.299409 4.259050 5.300292 5.283868 44 H 9.809173 8.158400 10.519516 8.993120 10.147577 45 H 1.084319 3.401956 2.131925 3.872581 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270163 3.313875 0.000000 34 H 9.872128 2.594747 1.778499 0.000000 35 H 8.294546 3.058488 4.278978 4.728826 0.000000 36 H 10.021398 2.493457 4.742654 4.532188 1.775994 37 H 9.104924 2.475121 4.897099 4.856680 1.774472 38 H 8.649711 4.034891 2.569636 3.478563 3.478438 39 H 10.483924 4.302101 4.508545 4.618769 3.515506 40 H 13.915334 4.512847 6.141357 4.679004 6.467924 41 H 12.962883 5.792891 6.572444 6.160339 5.545461 42 H 11.829349 4.755463 3.633474 2.541234 6.740807 43 H 6.623974 5.157248 4.670321 5.287206 5.937303 44 H 11.132066 6.907469 4.774189 5.187606 7.119975 45 H 4.583852 6.829564 6.007282 7.069201 6.643091 46 H 4.598122 5.586616 4.273091 5.818230 3.955022 47 H 2.675287 8.948475 7.739529 9.080445 8.161407 48 H 2.675749 8.057727 6.506915 8.166055 6.183230 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977586 4.813988 0.000000 39 H 3.143445 4.684440 2.397758 0.000000 40 H 4.979156 6.186102 6.023265 4.948233 0.000000 41 H 4.515213 6.282279 4.737431 2.494679 4.297680 42 H 6.246831 7.042597 4.523115 5.258027 4.312454 43 H 6.830867 5.624809 6.643499 8.317690 9.353768 44 H 7.182745 8.308141 3.710948 4.566125 6.818828 45 H 7.950114 6.656908 7.497069 9.292676 11.200935 46 H 5.626350 5.096736 4.213076 5.940911 9.436940 47 H 9.706072 8.494143 8.831120 10.722178 13.289959 48 H 7.927382 7.346628 6.302228 8.005870 11.860394 41 42 43 44 45 41 H 0.000000 42 H 6.046223 0.000000 43 H 10.462229 7.600895 0.000000 44 H 5.546882 4.165933 9.359517 0.000000 45 H 11.636212 9.358172 2.296378 10.332079 0.000000 46 H 8.423832 7.820421 4.765308 7.320119 4.294493 47 H 13.174183 11.229172 4.716391 11.492182 2.455404 48 H 10.457871 10.006230 6.316229 8.898928 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833515 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2705044610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2283763669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000002 0.000007 -0.000001 Rot= 1.000000 0.000000 0.000000 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3181 618. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000555 -0.000003223 -0.000002032 2 9 0.000000412 -0.000002112 -0.000000463 3 9 -0.000000205 0.000001769 0.000000343 4 8 -0.000000219 0.000001498 0.000000551 5 7 0.000000420 -0.000000725 0.000003086 6 7 0.000000236 -0.000000241 -0.000001534 7 7 -0.000000247 0.000000466 0.000003863 8 7 0.000000245 -0.000000448 0.000005193 9 7 -0.000000146 0.000001737 -0.000000360 10 6 0.000000002 0.000000174 0.000000035 11 6 -0.000000042 -0.000000326 -0.000001642 12 6 0.000000119 -0.000001214 0.000001485 13 6 0.000000020 0.000000542 0.000000341 14 6 -0.000000187 0.000001100 -0.000002702 15 6 -0.000000076 -0.000001189 -0.000001641 16 6 -0.000000095 -0.000000580 -0.000000114 17 6 -0.000000354 0.000002109 0.000000401 18 6 0.000000425 -0.000001360 -0.000001548 19 6 0.000000154 -0.000000225 0.000000002 20 6 -0.000000438 0.000002620 0.000000526 21 6 0.000000174 -0.000001700 0.000003689 22 6 0.000000385 -0.000002862 -0.000002106 23 6 -0.000000333 0.000001372 0.000000181 24 6 -0.000000009 -0.000000644 -0.000001359 25 6 -0.000000034 0.000000505 0.000004699 26 6 0.000000027 -0.000001577 -0.000001751 27 6 -0.000000102 0.000000676 -0.000000395 28 6 0.000000245 -0.000000957 -0.000001391 29 6 -0.000000360 0.000001530 -0.000000598 30 6 -0.000000231 0.000000506 -0.000000754 31 6 -0.000000216 0.000001398 -0.000000639 32 1 0.000000087 -0.000001228 -0.000001989 33 1 0.000000264 -0.000001397 0.000001407 34 1 0.000000459 -0.000002300 0.000000982 35 1 -0.000000337 0.000001976 -0.000002517 36 1 -0.000000306 0.000001578 -0.000002801 37 1 -0.000000161 0.000000647 -0.000004012 38 1 -0.000000253 0.000001567 0.000001687 39 1 -0.000000489 0.000003117 0.000000649 40 1 0.000000161 -0.000001108 -0.000000290 41 1 -0.000000564 0.000003807 0.000000773 42 1 0.000000595 -0.000002650 0.000003328 43 1 0.000000525 -0.000003956 -0.000002049 44 1 -0.000000151 0.000001462 0.000005891 45 1 0.000000431 -0.000002692 -0.000002324 46 1 -0.000000237 0.000001523 -0.000000379 47 1 0.000000239 -0.000001604 -0.000001832 48 1 -0.000000390 0.000002638 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005891 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000081 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= -3.96D-11 DEPred=-1.83D-10 R= 2.16D-01 Trust test= 2.16D-01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00308 0.00385 0.00483 0.00547 0.00602 Eigenvalues --- 0.00714 0.01112 0.01335 0.01521 0.01642 Eigenvalues --- 0.01864 0.01956 0.02016 0.02101 0.02136 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02261 0.02285 Eigenvalues --- 0.02286 0.02292 0.02324 0.02455 0.02517 Eigenvalues --- 0.02564 0.02811 0.03814 0.04203 0.04928 Eigenvalues --- 0.05014 0.05420 0.05507 0.05619 0.05668 Eigenvalues --- 0.05796 0.06018 0.06613 0.07111 0.07549 Eigenvalues --- 0.07963 0.08709 0.09221 0.09363 0.12822 Eigenvalues --- 0.14622 0.15369 0.15504 0.15953 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16178 0.16227 0.16463 0.17322 Eigenvalues --- 0.18334 0.20138 0.22045 0.22138 0.22655 Eigenvalues --- 0.23074 0.23141 0.23341 0.24102 0.24280 Eigenvalues --- 0.24618 0.24923 0.24981 0.25333 0.25359 Eigenvalues --- 0.25945 0.26135 0.26797 0.27902 0.28551 Eigenvalues --- 0.29402 0.29885 0.31392 0.31482 0.32295 Eigenvalues --- 0.33258 0.33824 0.34438 0.34531 0.34540 Eigenvalues --- 0.34669 0.34759 0.34925 0.35434 0.35468 Eigenvalues --- 0.35509 0.35546 0.35630 0.35687 0.35735 Eigenvalues --- 0.35796 0.36078 0.36336 0.36388 0.36644 Eigenvalues --- 0.37537 0.40933 0.42266 0.42894 0.43385 Eigenvalues --- 0.43667 0.44344 0.45139 0.46115 0.46781 Eigenvalues --- 0.47020 0.47679 0.47755 0.48018 0.48566 Eigenvalues --- 0.48963 0.49494 0.49916 0.51009 0.52414 Eigenvalues --- 0.52700 0.53679 0.55385 0.56536 0.61451 Eigenvalues --- 0.65949 0.66850 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.47006516D-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: 0.76637 0.23363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 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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 0.000021 0.000004 NO Predicted change in Energy=-1.856411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705554 2.595689 2 9 0 -3.549868 -0.990129 1.769170 3 9 0 -6.992506 -0.954758 -1.395897 4 8 0 -0.814890 0.233588 -1.268205 5 7 0 -2.115204 2.018403 0.699894 6 7 0 1.554676 -1.054372 0.250366 7 7 0 -1.846344 2.725112 -0.422552 8 7 0 -3.654785 3.571702 0.625236 9 7 0 8.629459 0.996656 -1.668681 10 6 0 -1.513363 -0.223587 -0.136419 11 6 0 -0.879285 -1.582887 0.286753 12 6 0 -1.363347 0.816517 1.001554 13 6 0 -2.998599 -0.432834 -0.467601 14 6 0 -0.818262 -2.562426 -0.889767 15 6 0 0.488376 -1.411252 0.896982 16 6 0 -3.943184 -0.800829 0.488946 17 6 0 -3.470799 -0.251722 -1.767520 18 6 0 2.657449 -0.985980 1.075779 19 6 0 -5.286573 -0.982310 0.210840 20 6 0 -4.810216 -0.423489 -2.099743 21 6 0 -3.199264 2.529233 1.301067 22 6 0 2.415495 -1.303207 2.383779 23 6 0 -5.696058 -0.785847 -1.098643 24 6 0 3.952187 -0.574307 0.499654 25 6 0 -2.796570 3.644124 -0.421177 26 6 0 5.150541 -0.725506 1.208338 27 6 0 3.987678 -0.017254 -0.784455 28 6 0 6.355405 -0.321141 0.656528 29 6 0 5.187277 0.388602 -1.347585 30 6 0 6.376815 0.239197 -0.626059 31 6 0 7.622618 0.657867 -1.202980 32 1 0 -1.531817 -1.999892 1.058750 33 1 0 -0.308642 1.079677 1.102041 34 1 0 -1.729316 0.428585 1.951055 35 1 0 -0.158128 -2.178154 -1.668071 36 1 0 -1.813825 -2.714011 -1.313556 37 1 0 -0.436538 -3.528296 -0.550773 38 1 0 -1.009704 1.181061 -1.368033 39 1 0 -2.757245 0.025034 -2.533756 40 1 0 -5.983818 -1.264663 0.989158 41 1 0 -5.164369 -0.280480 -3.113273 42 1 0 -3.607936 2.119685 2.213417 43 1 0 3.100208 -1.310106 3.218781 44 1 0 -2.865082 4.390460 -1.199316 45 1 0 5.151559 -1.173610 2.195733 46 1 0 3.060944 0.095215 -1.334434 47 1 0 7.278853 -0.442925 1.210988 48 1 0 5.206588 0.821626 -2.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447315 0.000000 3 F 8.752909 4.676607 0.000000 4 O 4.601456 4.266525 6.292170 0.000000 5 N 5.072917 3.500411 6.084414 2.958005 0.000000 6 N 2.560173 5.326093 8.704851 3.095116 4.807499 7 N 5.961448 4.637743 6.400924 2.826079 1.353370 8 N 7.157606 4.704242 5.976136 4.774214 2.188291 9 N 9.348760 12.810236 15.745737 9.483585 11.049973 10 C 3.851415 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111421 6.371604 2.391991 3.829814 12 C 3.662647 2.938380 6.369664 2.406745 1.449420 13 C 5.013801 2.370152 4.133453 2.419435 2.855169 14 C 3.921317 4.123559 6.400160 2.821510 5.019270 15 C 1.745436 4.152767 7.837683 3.015300 4.310453 16 C 5.233193 1.352592 3.588132 3.734143 3.366612 17 C 6.249753 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245926 9.961516 4.363341 5.652064 19 C 6.540934 2.333366 2.343623 4.864352 4.393293 20 C 7.397925 4.108289 2.353728 4.133501 4.589541 21 C 5.940810 3.567626 5.813819 4.190034 1.340725 22 C 1.715844 6.005108 10.144844 5.112154 5.864793 23 C 7.495841 3.587786 1.340772 4.989368 4.890916 24 C 3.982048 7.620066 11.114142 5.148111 6.601172 25 C 7.097668 5.180867 6.301244 4.034386 2.089026 26 C 4.706723 8.722481 12.421280 6.529893 7.783226 27 C 4.968614 8.017611 11.037084 4.833384 6.602451 28 C 6.080644 9.989993 13.519640 7.444828 8.787865 29 C 6.287031 9.378313 12.253737 6.004694 7.757233 30 C 6.760105 10.285301 13.444588 7.220320 8.777137 31 C 8.191297 11.677929 14.705089 8.448421 10.014848 32 H 2.775943 2.365766 6.077559 3.304109 4.076250 33 H 3.336562 3.903166 7.419748 2.567143 2.075234 34 H 3.342426 2.315220 6.388810 3.352288 2.059572 35 H 4.387232 4.972920 6.948345 2.531349 5.200817 36 H 4.788417 3.935583 5.469963 3.112598 5.151752 37 H 3.828410 4.638670 7.093522 3.848328 5.928572 38 H 5.213353 4.583507 6.352671 0.972432 2.489898 39 H 6.456333 4.491545 4.493568 2.327629 3.852561 40 H 6.947518 2.570584 2.608060 5.835946 5.082162 41 H 8.350638 5.191191 2.597329 4.752526 5.396527 42 H 5.819472 3.141921 5.825346 4.845633 2.128205 43 H 2.452852 6.813756 11.103351 6.151750 6.680141 44 H 8.044376 6.183169 6.756155 4.635474 3.129852 45 H 4.440707 8.713809 12.665940 7.041136 8.076654 46 H 4.896768 7.383303 10.108318 3.878869 5.884696 47 H 6.781883 10.856897 14.516526 8.491923 9.724591 48 H 7.107952 9.841410 12.363943 6.144540 8.018064 6 7 8 9 10 6 N 0.000000 7 N 5.128768 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611965 10.690316 12.759136 0.000000 10 C 3.201979 2.981204 4.423802 10.330230 0.000000 11 C 2.490947 4.471820 5.864107 10.044599 1.558469 12 C 3.546740 2.429836 3.603241 10.344988 1.548969 13 C 4.651247 3.361895 4.202520 11.777001 1.536031 14 C 3.033968 5.406783 6.925937 10.125868 2.553598 15 C 1.297101 4.929665 6.486097 8.868928 2.546649 16 C 5.508872 4.202360 4.384150 12.882455 2.574553 17 C 5.474624 3.648196 4.514166 12.164886 2.548105 18 C 1.379164 6.025061 7.798702 6.864970 4.409800 19 C 6.841742 5.097189 4.855252 14.181144 3.864371 20 C 6.814167 4.638016 4.972130 13.521372 3.842374 21 C 6.045341 2.199915 1.323249 12.291741 3.533646 22 C 2.313953 6.501240 7.981573 7.766926 4.790919 23 C 7.380045 5.253973 5.111437 14.447238 4.328620 24 C 2.457776 6.734953 8.664362 5.389479 5.513603 25 C 6.438958 1.321936 1.355270 11.794893 4.084961 26 C 3.735788 7.970130 9.815282 4.831764 6.816738 27 C 2.840065 6.456575 8.560086 4.832805 5.542921 28 C 4.873356 8.815485 10.740536 3.509203 7.909222 29 C 4.222726 7.469056 9.602406 3.510192 6.836686 30 C 5.068972 8.593110 10.644450 2.595228 7.918891 31 C 6.470232 9.723365 11.790361 1.159907 9.240166 32 H 3.327751 4.961739 5.978092 10.939365 2.141035 33 H 2.958289 2.719627 4.199309 9.358069 2.164170 34 H 3.984484 3.304806 3.917194 10.987694 2.197616 35 H 2.806596 5.333236 7.109620 9.343506 2.828948 36 H 4.067806 5.511715 6.830683 11.088613 2.770945 37 H 3.275218 6.411639 7.883532 10.193979 3.500335 38 H 3.767283 1.994491 4.084695 9.645613 1.934833 39 H 5.244913 3.546455 4.833597 11.460778 2.712246 40 H 7.577528 5.918608 5.380266 15.024165 4.726070 41 H 7.553710 5.223299 5.576253 13.927943 4.711129 42 H 6.370304 3.227705 2.152409 12.887425 3.924270 43 H 3.356420 7.349195 8.728599 7.731821 5.807144 44 H 7.161148 2.101088 2.150113 11.994277 4.924056 45 H 4.090995 8.427699 10.126013 5.633785 7.124792 46 H 2.470220 5.641752 7.811995 5.650900 4.739320 47 H 5.836340 9.796639 11.662108 3.491278 8.897566 48 H 4.855121 7.553041 9.740983 3.492708 7.149223 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870192 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843073 4.491974 17 C 3.564826 3.640091 1.394835 3.625707 4.911125 18 C 3.672512 4.406961 5.888877 4.292915 2.217589 19 C 4.448667 4.387791 2.448884 4.865583 5.831365 20 C 4.742550 4.799642 2.438428 4.687727 6.166937 21 C 4.829148 2.528577 3.455762 6.032737 5.411968 22 C 3.915522 4.547903 6.180642 4.770631 2.436396 23 C 5.075027 5.074523 2.792690 5.195454 6.528466 24 C 4.940210 5.517354 7.019189 5.351662 3.585572 25 C 5.612379 3.474717 4.082224 6.531044 6.171324 26 C 6.159807 6.697114 8.324837 6.588090 4.722602 27 C 5.223602 5.702497 7.005795 5.439306 4.124994 28 C 7.353195 7.809766 9.421971 7.673063 5.972285 29 C 6.584907 6.972248 8.273916 6.707061 5.509739 30 C 7.536857 7.930481 9.400804 7.725787 6.302171 31 C 8.917547 9.253794 10.702367 9.039738 7.719359 32 H 1.093467 2.822023 2.633794 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182335 2.623360 34 H 2.745628 1.089025 2.864091 4.224504 3.068262 35 H 2.166967 4.188974 3.543380 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778767 3.754280 39 H 3.750655 3.881728 2.129997 3.627299 4.936288 40 H 5.162451 5.067566 3.424270 5.647789 6.474511 41 H 5.623022 5.708150 3.422477 5.388867 7.022415 42 H 4.986643 2.864444 3.751600 6.271698 5.565994 43 H 4.950511 5.418665 7.180143 5.814024 3.496090 44 H 6.467818 4.457815 4.880307 7.254510 7.021397 45 H 6.338990 6.915972 8.606229 6.862062 4.846494 46 H 4.579266 5.054846 6.143964 4.723243 3.723810 47 H 8.289086 8.735999 10.413634 8.629527 6.866355 48 H 7.051654 7.371450 8.509362 7.060975 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795507 0.000000 19 C 1.383825 2.782930 7.990971 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507459 4.150141 6.834367 4.228047 4.783225 22 C 6.653989 7.279242 1.367493 8.009150 8.549080 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898627 7.768195 1.475717 9.252273 9.141078 25 C 4.679814 4.176702 7.309246 5.291829 4.839197 26 C 9.122447 9.132782 2.510165 10.487817 10.500062 27 C 8.070571 7.526638 2.483628 9.377295 8.904940 28 C 10.311117 10.121024 3.780564 11.669252 11.501244 29 C 9.388978 8.691872 3.763270 10.677528 10.058583 30 C 10.432031 9.925696 4.269778 11.757002 11.303122 31 C 11.779567 11.144953 5.705075 13.089548 12.511950 32 H 2.752657 3.847539 4.310250 3.981535 4.817575 33 H 4.137884 4.472834 3.614599 5.461302 5.724954 34 H 2.924112 4.162137 4.691568 4.203933 5.160130 35 H 4.569069 3.833382 4.108219 5.591180 4.990703 36 H 3.382817 3.002419 5.356053 4.169238 3.852654 37 H 4.562528 4.628516 4.322244 5.530365 5.582849 38 H 3.997695 2.875664 4.910834 5.046248 4.189734 39 H 3.350407 1.082991 6.585575 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839016 2.163343 8.900939 3.399592 1.083106 42 H 3.408165 4.635756 7.084802 4.055922 5.149423 43 H 7.571045 8.316340 2.212137 8.915898 9.573275 44 H 5.564352 4.715888 8.036201 6.059605 5.269575 45 H 9.261018 9.534271 2.740454 10.626900 10.874317 46 H 7.292833 6.555272 2.672249 8.557451 7.925270 47 H 11.250936 11.156303 4.655166 12.616702 12.534230 48 H 9.713937 8.762320 4.630496 10.948683 10.096781 21 22 23 24 25 21 C 0.000000 22 C 6.883704 0.000000 23 C 4.793990 8.842636 0.000000 24 C 7.836930 2.538235 9.782020 0.000000 25 C 2.090758 7.714239 5.337662 8.011792 0.000000 26 C 8.962209 3.032470 11.089387 1.400410 9.214422 27 C 7.904817 3.763394 9.719269 1.400180 7.717752 28 C 9.991585 4.412566 12.187467 2.421603 10.032120 29 C 9.051615 4.946520 10.949351 2.421763 8.671706 30 C 10.032915 5.208665 12.125523 2.794252 9.787058 31 C 11.264342 6.620029 13.397102 4.229573 10.866851 32 H 4.832399 4.221652 4.844497 5.693784 5.970319 33 H 3.239833 3.839520 6.111255 4.610119 3.884117 34 H 2.644987 4.512850 5.148839 5.949103 4.135965 35 H 6.342222 4.879196 5.738591 4.915897 6.512684 36 H 6.020574 5.792046 4.340016 6.411938 6.495230 37 H 6.910545 4.657973 5.956823 5.393547 7.551832 38 H 3.706189 5.655056 5.089520 5.584794 3.186865 39 H 4.601333 7.259725 3.369525 7.387643 4.190746 40 H 4.716426 8.514395 2.161245 9.971981 6.020281 41 H 5.589501 9.419017 2.144021 9.810767 5.315672 42 H 1.080335 6.930147 4.875665 8.206706 3.150129 43 H 7.622434 1.079864 9.812710 2.942943 8.518549 44 H 3.134926 8.552246 5.900739 8.602940 1.080376 45 H 9.178656 2.745579 11.343459 2.162023 9.655649 46 H 7.215297 4.024586 8.804371 2.146265 6.909361 47 H 10.891868 5.076197 13.183334 3.404404 10.994639 48 H 9.318830 5.884795 11.090341 3.404816 8.700784 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453988 2.454445 1.435321 32 H 6.804436 6.147608 8.073925 7.526060 8.390385 33 H 5.750884 4.818765 6.824244 6.056681 6.956154 34 H 7.015411 6.353409 8.221959 7.663021 8.508041 35 H 6.210144 4.757938 7.160892 5.938375 7.045201 36 H 7.669191 6.419492 8.737470 7.657858 8.733881 37 H 6.493501 5.652938 7.607490 6.899586 7.785978 38 H 6.944156 5.172074 7.784619 6.247478 7.483201 39 H 8.780641 6.968202 9.661167 8.040810 9.333608 40 H 11.149560 10.204532 12.379714 11.532000 12.556106 41 H 11.192486 9.447361 12.120984 10.522447 11.817581 42 H 9.263705 8.440799 10.375438 9.645370 10.549603 43 H 2.930445 4.299414 4.259049 5.300298 5.283871 44 H 9.809186 8.158454 10.519541 8.993183 10.147624 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270184 3.313877 0.000000 34 H 9.872142 2.594748 1.778499 0.000000 35 H 8.294537 3.058488 4.278976 4.728826 0.000000 36 H 10.021390 2.493457 4.742653 4.532189 1.775994 37 H 9.104907 2.475120 4.897098 4.856679 1.774472 38 H 8.649737 4.034890 2.569636 3.478564 3.478437 39 H 10.483941 4.302104 4.508542 4.618768 3.515517 40 H 13.915341 4.512840 6.141360 4.679009 6.467921 41 H 12.962899 5.792891 6.572441 6.160339 5.545468 42 H 11.829371 4.755465 3.633471 2.541233 6.740811 43 H 6.623978 5.157246 4.670322 5.287199 5.937304 44 H 11.132121 6.907465 4.774193 5.187606 7.119973 45 H 4.583851 6.829567 6.007268 7.069183 6.643107 46 H 4.598123 5.586614 4.273135 5.818261 3.954990 47 H 2.675286 8.948476 7.739527 9.080437 8.161415 48 H 2.675749 8.057724 6.506955 8.166085 6.183203 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813987 0.000000 39 H 3.143453 4.684448 2.397751 0.000000 40 H 4.979151 6.186093 6.023266 4.948233 0.000000 41 H 4.515219 6.282285 4.737426 2.494679 4.297680 42 H 6.246838 7.042599 4.523119 5.258030 4.312475 43 H 6.830867 5.624809 6.643504 8.317694 9.353759 44 H 7.182737 8.308137 3.710949 4.566104 6.818824 45 H 7.950127 6.656927 7.497071 9.292686 11.200927 46 H 5.626327 5.096698 4.213118 5.940928 9.436953 47 H 9.706078 8.494149 8.831130 10.722190 13.289956 48 H 7.927360 7.346592 6.302268 8.005889 11.860408 41 42 43 44 45 41 H 0.000000 42 H 6.046230 0.000000 43 H 10.462230 7.600883 0.000000 44 H 5.546858 4.165933 9.359525 0.000000 45 H 11.636219 9.358144 2.296367 10.332075 0.000000 46 H 8.423846 7.820465 4.765315 7.320189 4.294493 47 H 13.174194 11.229159 4.716388 11.492197 2.455403 48 H 10.457888 10.006277 6.316236 8.899011 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833522 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2700082921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2278802122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2772 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1459 489. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000003178 -0.000002053 2 9 0.000000365 -0.000002099 -0.000000410 3 9 -0.000000202 0.000001764 0.000000335 4 8 -0.000000239 0.000001480 0.000000550 5 7 0.000000212 -0.000000771 0.000003026 6 7 0.000000087 -0.000000342 -0.000001512 7 7 -0.000000055 0.000000578 0.000003654 8 7 0.000000253 -0.000000718 0.000005182 9 7 -0.000000159 0.000001834 -0.000000399 10 6 0.000000039 0.000000157 0.000000056 11 6 0.000000016 -0.000000370 -0.000001616 12 6 0.000000202 -0.000001235 0.000001414 13 6 -0.000000009 0.000000594 0.000000217 14 6 -0.000000201 0.000001066 -0.000002769 15 6 0.000000101 -0.000001114 -0.000001662 16 6 -0.000000052 -0.000000565 -0.000000040 17 6 -0.000000379 0.000002133 0.000000389 18 6 0.000000203 -0.000001391 -0.000001567 19 6 0.000000088 -0.000000185 -0.000000041 20 6 -0.000000431 0.000002578 0.000000554 21 6 0.000000165 -0.000001533 0.000003782 22 6 0.000000403 -0.000002904 -0.000001946 23 6 -0.000000286 0.000001409 0.000000208 24 6 0.000000083 -0.000000688 -0.000001320 25 6 -0.000000015 0.000000510 0.000004885 26 6 0.000000209 -0.000001600 -0.000001733 27 6 -0.000000093 0.000000843 -0.000000666 28 6 0.000000192 -0.000000881 -0.000001645 29 6 -0.000000123 0.000001519 -0.000000392 30 6 -0.000000013 0.000000621 -0.000000868 31 6 -0.000000593 0.000001152 -0.000000406 32 1 0.000000136 -0.000001244 -0.000001994 33 1 0.000000249 -0.000001346 0.000001442 34 1 0.000000407 -0.000002325 0.000000964 35 1 -0.000000347 0.000001977 -0.000002485 36 1 -0.000000303 0.000001578 -0.000002796 37 1 -0.000000167 0.000000646 -0.000004025 38 1 -0.000000258 0.000001611 0.000001715 39 1 -0.000000472 0.000003052 0.000000650 40 1 0.000000167 -0.000001088 -0.000000270 41 1 -0.000000578 0.000003787 0.000000768 42 1 0.000000536 -0.000002622 0.000003303 43 1 0.000000581 -0.000003942 -0.000002039 44 1 -0.000000135 0.000001457 0.000005914 45 1 0.000000408 -0.000002785 -0.000002308 46 1 -0.000000271 0.000001548 -0.000000357 47 1 0.000000205 -0.000001660 -0.000001835 48 1 -0.000000445 0.000002694 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000057 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= -9.09D-13 DEPred=-1.86D-11 R= 4.90D-02 Trust test= 4.90D-02 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00308 0.00385 0.00483 0.00547 0.00602 Eigenvalues --- 0.00714 0.01112 0.01335 0.01521 0.01642 Eigenvalues --- 0.01864 0.01956 0.02016 0.02101 0.02136 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02261 0.02285 Eigenvalues --- 0.02286 0.02292 0.02324 0.02455 0.02517 Eigenvalues --- 0.02564 0.02811 0.03814 0.04203 0.04928 Eigenvalues --- 0.05014 0.05420 0.05507 0.05619 0.05668 Eigenvalues --- 0.05796 0.06018 0.06613 0.07111 0.07549 Eigenvalues --- 0.07963 0.08709 0.09221 0.09363 0.12822 Eigenvalues --- 0.14622 0.15369 0.15504 0.15953 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16178 0.16227 0.16463 0.17322 Eigenvalues --- 0.18334 0.20138 0.22045 0.22138 0.22655 Eigenvalues --- 0.23074 0.23141 0.23341 0.24102 0.24280 Eigenvalues --- 0.24618 0.24923 0.24981 0.25333 0.25359 Eigenvalues --- 0.25945 0.26135 0.26797 0.27902 0.28551 Eigenvalues --- 0.29402 0.29885 0.31392 0.31482 0.32295 Eigenvalues --- 0.33258 0.33824 0.34438 0.34531 0.34540 Eigenvalues --- 0.34669 0.34759 0.34925 0.35434 0.35468 Eigenvalues --- 0.35509 0.35546 0.35630 0.35687 0.35735 Eigenvalues --- 0.35796 0.36078 0.36336 0.36388 0.36644 Eigenvalues --- 0.37537 0.40933 0.42266 0.42894 0.43385 Eigenvalues --- 0.43667 0.44344 0.45139 0.46115 0.46781 Eigenvalues --- 0.47020 0.47679 0.47755 0.48018 0.48566 Eigenvalues --- 0.48963 0.49494 0.49916 0.51009 0.52414 Eigenvalues --- 0.52700 0.53679 0.55385 0.56536 0.61451 Eigenvalues --- 0.65949 0.66850 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.83438837D-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= 3.07975486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 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-0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000025 0.000004 NO Predicted change in Energy=-1.343619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705571 2.595689 2 9 0 -3.549868 -0.990105 1.769178 3 9 0 -6.992511 -0.954748 -1.395884 4 8 0 -0.814890 0.233569 -1.268214 5 7 0 -2.115190 2.018402 0.699879 6 7 0 1.554672 -1.054380 0.250367 7 7 0 -1.846328 2.725105 -0.422570 8 7 0 -3.654759 3.571711 0.625220 9 7 0 8.629443 0.996702 -1.668666 10 6 0 -1.513361 -0.223596 -0.136423 11 6 0 -0.879288 -1.582896 0.286755 12 6 0 -1.363337 0.816514 1.001544 13 6 0 -2.998599 -0.432838 -0.467600 14 6 0 -0.818270 -2.562441 -0.889760 15 6 0 0.488373 -1.411263 0.896983 16 6 0 -3.943185 -0.800817 0.488953 17 6 0 -3.470800 -0.251738 -1.767521 18 6 0 2.657446 -0.985990 1.075779 19 6 0 -5.286575 -0.982292 0.210850 20 6 0 -4.810218 -0.423501 -2.099739 21 6 0 -3.199244 2.529242 1.301054 22 6 0 2.415495 -1.303222 2.383778 23 6 0 -5.696061 -0.785842 -1.098634 24 6 0 3.952181 -0.574309 0.499656 25 6 0 -2.796548 3.644124 -0.421195 26 6 0 5.150541 -0.725537 1.208324 27 6 0 3.987665 -0.017216 -0.784437 28 6 0 6.355402 -0.321161 0.656518 29 6 0 5.187262 0.388651 -1.347563 30 6 0 6.376805 0.239218 -0.626052 31 6 0 7.622605 0.657902 -1.202968 32 1 0 -1.531822 -1.999895 1.058755 33 1 0 -0.308631 1.079670 1.102027 34 1 0 -1.729306 0.428589 1.951048 35 1 0 -0.158135 -2.178176 -1.668065 36 1 0 -1.813833 -2.714025 -1.313547 37 1 0 -0.436549 -3.528312 -0.550761 38 1 0 -1.009699 1.181043 -1.368046 39 1 0 -2.757245 0.025004 -2.533760 40 1 0 -5.983822 -1.264632 0.989173 41 1 0 -5.164371 -0.280503 -3.113271 42 1 0 -3.607917 2.119700 2.213406 43 1 0 3.100209 -1.310121 3.218779 44 1 0 -2.865056 4.390458 -1.199337 45 1 0 5.151564 -1.173675 2.195705 46 1 0 3.060927 0.095275 -1.334404 47 1 0 7.278854 -0.442968 1.210966 48 1 0 5.206567 0.821707 -2.341194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447320 0.000000 3 F 8.752910 4.676607 0.000000 4 O 4.601463 4.266525 6.292169 0.000000 5 N 5.072926 3.500403 6.084415 2.958006 0.000000 6 N 2.560173 5.326091 8.704849 3.095113 4.807488 7 N 5.961457 4.637737 6.400927 2.826080 1.353370 8 N 7.157614 4.704233 5.976142 4.774216 2.188291 9 N 9.348758 12.810222 15.745730 9.483573 11.049933 10 C 3.851420 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111427 6.371604 2.391992 3.829814 12 C 3.662656 2.938376 6.369665 2.406745 1.449420 13 C 5.013804 2.370153 4.133453 2.419435 2.855170 14 C 3.921313 4.123569 6.400163 2.821509 5.019270 15 C 1.745436 4.152769 7.837683 3.015302 4.310452 16 C 5.233196 1.352592 3.588132 3.734142 3.366608 17 C 6.249753 3.613817 3.610372 2.745667 3.616528 18 C 2.534640 6.245924 9.961514 4.363341 5.652055 19 C 6.540935 2.333366 2.343623 4.864351 4.393290 20 C 7.397925 4.108290 2.353728 4.133500 4.589546 21 C 5.940817 3.567616 5.813822 4.190035 1.340725 22 C 1.715844 6.005109 10.144843 5.112158 5.864793 23 C 7.495842 3.587786 1.340772 4.989367 4.890917 24 C 3.982047 7.620061 11.114139 5.148107 6.601154 25 C 7.097677 5.180860 6.301250 4.034389 2.089026 26 C 4.706724 8.722481 12.421278 6.529892 7.783223 27 C 4.968613 8.017598 11.037079 4.833371 6.602407 28 C 6.080644 9.989989 13.519637 7.444825 8.787854 29 C 6.287029 9.378299 12.253731 6.004680 7.757184 30 C 6.760104 10.285291 13.444583 7.220311 8.777104 31 C 8.191295 11.677917 14.705083 8.448410 10.014811 32 H 2.775942 2.365774 6.077558 3.304109 4.076251 33 H 3.336573 3.903163 7.419748 2.567144 2.075234 34 H 3.342433 2.315214 6.388810 3.352288 2.059571 35 H 4.387228 4.972928 6.948349 2.531348 5.200816 36 H 4.788414 3.935595 5.469967 3.112596 5.151753 37 H 3.828403 4.638681 7.093525 3.848328 5.928572 38 H 5.213361 4.583505 6.352669 0.972432 2.489898 39 H 6.456333 4.491545 4.493568 2.327627 3.852570 40 H 6.947520 2.570584 2.608060 5.835945 5.082156 41 H 8.350638 5.191191 2.597329 4.752525 5.396534 42 H 5.819479 3.141910 5.825348 4.845633 2.128205 43 H 2.452853 6.813756 11.103350 6.151754 6.680142 44 H 8.044384 6.183163 6.756163 4.635477 3.129851 45 H 4.440708 8.713813 12.665938 7.041139 8.076667 46 H 4.896765 7.383285 10.108311 3.878849 5.884634 47 H 6.781884 10.856896 14.516523 8.491922 9.724588 48 H 7.107950 9.841391 12.363936 6.144521 8.018000 6 7 8 9 10 6 N 0.000000 7 N 5.128758 0.000000 8 N 6.977063 2.255001 0.000000 9 N 7.611965 10.690272 12.759084 0.000000 10 C 3.201973 2.981206 4.423804 10.330216 0.000000 11 C 2.490947 4.471822 5.864109 10.044599 1.558469 12 C 3.546729 2.429836 3.603241 10.344957 1.548969 13 C 4.651243 3.361898 4.202524 11.776990 1.536031 14 C 3.033973 5.406784 6.925941 10.125882 2.553598 15 C 1.297101 4.929665 6.486095 8.868927 2.546649 16 C 5.508870 4.202358 4.384148 12.882444 2.574553 17 C 5.474621 3.648205 4.514179 12.164878 2.548105 18 C 1.379164 6.025052 7.798690 6.864969 4.409797 19 C 6.841741 5.097187 4.855251 14.181134 3.864371 20 C 6.814164 4.638024 4.972143 13.521364 3.842374 21 C 6.045330 2.199915 1.323248 12.291695 3.533647 22 C 2.313953 6.501242 7.981571 7.766924 4.790920 23 C 7.380043 5.253976 5.111443 14.447230 4.328620 24 C 2.457776 6.734935 8.664340 5.389478 5.513597 25 C 6.438948 1.321936 1.355270 11.794842 4.084963 26 C 3.735786 7.970127 9.815277 4.831764 6.816735 27 C 2.840068 6.456528 8.560034 4.832804 5.542906 28 C 4.873355 8.815472 10.740520 3.509203 7.909217 29 C 4.222728 7.469004 9.602348 3.510191 6.836670 30 C 5.068972 8.593076 10.644410 2.595227 7.918880 31 C 6.470232 9.723325 11.790314 1.159907 9.240153 32 H 3.327752 4.961741 5.978094 10.939366 2.141035 33 H 2.958275 2.719626 4.199308 9.358034 2.164171 34 H 3.984473 3.304806 3.917193 10.987664 2.197615 35 H 2.806600 5.333237 7.109623 9.343520 2.828948 36 H 4.067810 5.511718 6.830688 11.088626 2.770946 37 H 3.275226 6.411641 7.883535 10.194002 3.500335 38 H 3.767277 1.994493 4.084697 9.645591 1.934833 39 H 5.244908 3.546469 4.833614 11.460770 2.712245 40 H 7.577527 5.918604 5.380260 15.024155 4.726070 41 H 7.553707 5.223310 5.576271 13.927938 4.711129 42 H 6.370292 3.227705 2.152409 12.887380 3.924270 43 H 3.356420 7.349197 8.728598 7.731816 5.807146 44 H 7.161138 2.101088 2.150113 11.994222 4.924059 45 H 4.090991 8.427713 10.126028 5.633786 7.124794 46 H 2.470225 5.641684 7.811925 5.650900 4.739299 47 H 5.836338 9.796636 11.662103 3.491278 8.897563 48 H 4.855124 7.552971 9.740905 3.492706 7.149203 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898750 3.870191 2.494991 0.000000 16 C 3.168595 3.087737 1.393788 3.843080 4.491975 17 C 3.564823 3.640094 1.394835 3.625704 4.911123 18 C 3.672512 4.406952 5.888874 4.292918 2.217589 19 C 4.448670 4.387789 2.448884 4.865590 5.831366 20 C 4.742548 4.799644 2.438428 4.687725 6.166935 21 C 4.829149 2.528577 3.455765 6.032739 5.411966 22 C 3.915522 4.547903 6.180642 4.770631 2.436396 23 C 5.075027 5.074523 2.792690 5.195457 6.528466 24 C 4.940210 5.517338 7.019184 5.351668 3.585572 25 C 5.612381 3.474717 4.082229 6.531048 6.171324 26 C 6.159805 6.697110 8.324835 6.588086 4.722601 27 C 5.223605 5.702461 7.005784 5.439327 4.124995 28 C 7.353193 7.809756 9.421967 7.673063 5.972284 29 C 6.584909 6.972210 8.273904 6.707082 5.509740 30 C 7.536857 7.930456 9.400796 7.725797 6.302170 31 C 8.917547 9.253766 10.702357 9.039750 7.719359 32 H 1.093468 2.822024 2.633793 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182334 2.623358 34 H 2.745628 1.089025 2.864091 4.224504 3.068258 35 H 2.166967 4.188973 3.543382 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778766 3.754281 39 H 3.750650 3.881732 2.129997 3.627290 4.936284 40 H 5.162455 5.067563 3.424270 5.647798 6.474512 41 H 5.623019 5.708153 3.422477 5.388863 7.022413 42 H 4.986643 2.864444 3.751601 6.271699 5.565991 43 H 4.950511 5.418666 7.180144 5.814024 3.496090 44 H 6.467821 4.457815 4.880313 7.254514 7.021397 45 H 6.338985 6.915982 8.606230 6.862047 4.846491 46 H 4.579271 5.054795 6.143949 4.723276 3.723813 47 H 8.289083 8.735996 10.413632 8.629522 6.866354 48 H 7.051657 7.371402 8.509347 7.061005 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795504 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134268 2.424456 0.000000 21 C 3.507456 4.150150 6.834356 4.228045 4.783234 22 C 6.653990 7.279242 1.367493 8.009150 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898622 7.768191 1.475717 9.252269 9.141075 25 C 4.679812 4.176715 7.309236 5.291828 4.839210 26 C 9.122445 9.132779 2.510165 10.487815 10.500059 27 C 8.070560 7.526630 2.483628 9.377286 8.904934 28 C 10.311113 10.121020 3.780564 11.669248 11.501240 29 C 9.388966 8.691864 3.763269 10.677518 10.058577 30 C 10.432023 9.925690 4.269777 11.756995 11.303117 31 C 11.779556 11.144945 5.705074 13.089540 12.511943 32 H 2.752660 3.847535 4.310250 3.981537 4.817571 33 H 4.137882 4.472836 3.614589 5.461301 5.724956 34 H 2.924110 4.162139 4.691558 4.203931 5.160131 35 H 4.569076 3.833380 4.108221 5.591186 4.990702 36 H 3.382826 3.002413 5.356054 4.169247 3.852651 37 H 4.562535 4.628511 4.322249 5.530373 5.582845 38 H 3.997693 2.875666 4.910831 5.046246 4.189735 39 H 3.350407 1.082991 6.585572 3.865882 2.145747 40 H 2.151637 3.865306 8.646192 1.082430 3.409725 41 H 3.839016 2.163344 8.900937 3.399592 1.083106 42 H 3.408161 4.635763 7.084791 4.055919 5.149429 43 H 7.571046 8.316340 2.212136 8.915899 9.573274 44 H 5.564352 4.715903 8.036191 6.059606 5.269590 45 H 9.261019 9.534269 2.740454 10.626901 10.874314 46 H 7.292818 6.555263 2.672249 8.557439 7.925263 47 H 11.250934 11.156299 4.655166 12.616700 12.534226 48 H 9.713922 8.762310 4.630496 10.948670 10.096773 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793994 8.842636 0.000000 24 C 7.836910 2.538235 9.782017 0.000000 25 C 2.090758 7.714239 5.337668 8.011772 0.000000 26 C 8.962204 3.032472 11.089385 1.400410 9.214417 27 C 7.904770 3.763391 9.719262 1.400180 7.717700 28 C 9.991571 4.412567 12.187463 2.421603 10.032106 29 C 9.051563 4.946517 10.949343 2.421762 8.671648 30 C 10.032879 5.208664 12.125518 2.794252 9.787019 31 C 11.264300 6.620026 13.397095 4.229572 10.866804 32 H 4.832400 4.221652 4.844496 5.693784 5.970322 33 H 3.239833 3.839521 6.111255 4.610100 3.884116 34 H 2.644986 4.512848 5.148839 5.949088 4.135965 35 H 6.342223 4.879195 5.738595 4.915903 6.512686 36 H 6.020577 5.792046 4.340019 6.411943 6.495235 37 H 6.910547 4.657971 5.956825 5.393558 7.551835 38 H 3.706190 5.655060 5.089519 5.584785 3.186867 39 H 4.601344 7.259725 3.369525 7.387638 4.190765 40 H 4.716420 8.514395 2.161246 9.971977 6.020277 41 H 5.589513 9.419016 2.144021 9.810764 5.315690 42 H 1.080335 6.930144 4.875667 8.206687 3.150129 43 H 7.622433 1.079864 9.812710 2.942942 8.518550 44 H 3.134926 8.552246 5.900747 8.602919 1.080376 45 H 9.178670 2.745584 11.343458 2.162023 9.655663 46 H 7.215233 4.024582 8.804362 2.146265 6.909290 47 H 10.891864 5.076198 13.183332 3.404404 10.994635 48 H 9.318761 5.884792 11.090332 3.404816 8.700705 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073924 7.526062 8.390386 33 H 5.750881 4.818720 6.824233 6.056636 6.956125 34 H 7.015407 6.353375 8.221949 7.662985 8.508016 35 H 6.210138 4.757962 7.160891 5.938399 7.045213 36 H 7.669187 6.419511 8.737469 7.657878 8.733891 37 H 6.493497 5.652970 7.607493 6.899619 7.785997 38 H 6.944155 5.172048 7.784613 6.247450 7.483184 39 H 8.780637 6.968194 9.661162 8.040802 9.333601 40 H 11.149559 10.204523 12.379711 11.531990 12.556098 41 H 11.192482 9.447357 12.120980 10.522443 11.817577 42 H 9.263700 8.440754 10.375424 9.645320 10.549568 43 H 2.930448 4.299408 4.259050 5.300292 5.283867 44 H 9.809181 8.158402 10.519525 8.993123 10.147583 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270151 3.313878 0.000000 34 H 9.872114 2.594749 1.778499 0.000000 35 H 8.294550 3.058488 4.278974 4.728824 0.000000 36 H 10.021401 2.493457 4.742652 4.532190 1.775994 37 H 9.104928 2.475120 4.897098 4.856679 1.774472 38 H 8.649717 4.034890 2.569637 3.478563 3.478437 39 H 10.483933 4.302098 4.508545 4.618771 3.515509 40 H 13.915332 4.512844 6.141357 4.679006 6.467929 41 H 12.962894 5.792886 6.572444 6.160342 5.545466 42 H 11.829331 4.755465 3.633471 2.541233 6.740812 43 H 6.623973 5.157247 4.670324 5.287198 5.937303 44 H 11.132072 6.907467 4.774191 5.187606 7.119977 45 H 4.583851 6.829563 6.007281 7.069192 6.643090 46 H 4.598122 5.586617 4.273073 5.818215 3.955031 47 H 2.675286 8.948475 7.739524 9.080434 8.161407 48 H 2.675749 8.057728 6.506898 8.166040 6.183237 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977581 4.813987 0.000000 39 H 3.143441 4.684439 2.397756 0.000000 40 H 4.979163 6.186103 6.023263 4.948233 0.000000 41 H 4.515212 6.282278 4.737428 2.494679 4.297680 42 H 6.246841 7.042601 4.523119 5.258039 4.312467 43 H 6.830866 5.624807 6.643508 8.317694 9.353760 44 H 7.182742 8.308141 3.710951 4.566125 6.818820 45 H 7.950112 6.656906 7.497078 9.292682 11.200929 46 H 5.626357 5.096746 4.213078 5.940919 9.436940 47 H 9.706072 8.494144 8.831129 10.722186 13.289955 48 H 7.927388 7.346637 6.302230 8.005880 11.860394 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462230 7.600881 0.000000 44 H 5.546879 4.165933 9.359526 0.000000 45 H 11.636215 9.358158 2.296379 10.332090 0.000000 46 H 8.423842 7.820405 4.765308 7.320117 4.294493 47 H 13.174190 11.229155 4.716391 11.492192 2.455404 48 H 10.457883 10.006212 6.316228 8.898928 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833516 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2705108855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2283828004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2222 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000549 -0.000003206 -0.000002041 2 9 0.000000387 -0.000002098 -0.000000433 3 9 -0.000000238 0.000001780 0.000000331 4 8 -0.000000188 0.000001499 0.000000572 5 7 0.000000295 -0.000000722 0.000003080 6 7 0.000000152 -0.000000283 -0.000001553 7 7 -0.000000115 0.000000475 0.000003794 8 7 0.000000192 -0.000000647 0.000005227 9 7 -0.000000231 0.000001724 -0.000000334 10 6 -0.000000066 0.000000184 0.000000073 11 6 -0.000000017 -0.000000323 -0.000001673 12 6 0.000000141 -0.000001223 0.000001433 13 6 -0.000000024 0.000000547 0.000000322 14 6 -0.000000183 0.000001101 -0.000002733 15 6 0.000000011 -0.000001176 -0.000001641 16 6 -0.000000031 -0.000000561 -0.000000153 17 6 -0.000000347 0.000002123 0.000000420 18 6 0.000000386 -0.000001335 -0.000001569 19 6 0.000000123 -0.000000223 0.000000001 20 6 -0.000000419 0.000002618 0.000000511 21 6 0.000000210 -0.000001611 0.000003702 22 6 0.000000373 -0.000002904 -0.000002009 23 6 -0.000000307 0.000001347 0.000000213 24 6 0.000000061 -0.000000661 -0.000001330 25 6 0.000000014 0.000000517 0.000004763 26 6 0.000000009 -0.000001601 -0.000001738 27 6 -0.000000134 0.000000721 -0.000000453 28 6 0.000000183 -0.000001026 -0.000001309 29 6 -0.000000418 0.000001542 -0.000000601 30 6 -0.000000220 0.000000542 -0.000000799 31 6 -0.000000021 0.000001437 -0.000000709 32 1 0.000000105 -0.000001249 -0.000001978 33 1 0.000000256 -0.000001379 0.000001413 34 1 0.000000447 -0.000002315 0.000000979 35 1 -0.000000351 0.000001969 -0.000002488 36 1 -0.000000293 0.000001583 -0.000002791 37 1 -0.000000163 0.000000648 -0.000004016 38 1 -0.000000242 0.000001613 0.000001675 39 1 -0.000000495 0.000003111 0.000000661 40 1 0.000000166 -0.000001110 -0.000000285 41 1 -0.000000581 0.000003807 0.000000770 42 1 0.000000567 -0.000002628 0.000003308 43 1 0.000000545 -0.000003951 -0.000002054 44 1 -0.000000156 0.000001480 0.000005873 45 1 0.000000430 -0.000002683 -0.000002333 46 1 -0.000000240 0.000001508 -0.000000384 47 1 0.000000271 -0.000001599 -0.000001809 48 1 -0.000000392 0.000002637 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000068 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= 2.23D-11 DEPred=-1.34D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00308 0.00385 0.00483 0.00547 0.00602 Eigenvalues --- 0.00714 0.01112 0.01335 0.01521 0.01642 Eigenvalues --- 0.01864 0.01956 0.02016 0.02101 0.02136 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02261 0.02285 Eigenvalues --- 0.02286 0.02292 0.02324 0.02455 0.02517 Eigenvalues --- 0.02564 0.02811 0.03814 0.04203 0.04928 Eigenvalues --- 0.05014 0.05420 0.05507 0.05619 0.05668 Eigenvalues --- 0.05796 0.06018 0.06613 0.07111 0.07549 Eigenvalues --- 0.07963 0.08709 0.09221 0.09363 0.12822 Eigenvalues --- 0.14622 0.15369 0.15504 0.15953 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16178 0.16227 0.16463 0.17322 Eigenvalues --- 0.18334 0.20138 0.22045 0.22138 0.22655 Eigenvalues --- 0.23074 0.23141 0.23341 0.24102 0.24280 Eigenvalues --- 0.24618 0.24923 0.24981 0.25333 0.25359 Eigenvalues --- 0.25945 0.26135 0.26797 0.27902 0.28551 Eigenvalues --- 0.29402 0.29885 0.31392 0.31482 0.32295 Eigenvalues --- 0.33258 0.33824 0.34438 0.34531 0.34540 Eigenvalues --- 0.34669 0.34759 0.34925 0.35434 0.35468 Eigenvalues --- 0.35509 0.35546 0.35630 0.35687 0.35735 Eigenvalues --- 0.35796 0.36078 0.36336 0.36388 0.36644 Eigenvalues --- 0.37537 0.40933 0.42266 0.42894 0.43385 Eigenvalues --- 0.43667 0.44344 0.45139 0.46115 0.46781 Eigenvalues --- 0.47020 0.47679 0.47755 0.48018 0.48566 Eigenvalues --- 0.48963 0.49494 0.49916 0.51009 0.52414 Eigenvalues --- 0.52700 0.53679 0.55385 0.56536 0.61451 Eigenvalues --- 0.65949 0.66850 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.59160539D-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= 3.07975491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 0.00000 0.00000 -0.00000 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0.00000 1.20510 D48 -3.06855 -0.00000 0.00000 -0.00001 -0.00001 -3.06856 D49 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06725 D50 1.15203 -0.00000 0.00000 -0.00001 -0.00001 1.15202 D51 -1.99535 -0.00000 0.00000 -0.00001 -0.00001 -1.99535 D52 -0.96662 -0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16919 -0.00000 0.00000 -0.00001 -0.00001 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 -0.00000 -0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 -0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 0.00000 -0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93037 D64 -1.22090 -0.00000 0.00000 -0.00001 -0.00001 -1.22091 D65 -2.17149 -0.00000 0.00000 -0.00001 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-0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92708 -0.00000 0.00000 -0.00003 -0.00003 -2.92711 D90 0.21618 -0.00000 0.00000 -0.00003 -0.00003 0.21615 D91 0.22938 -0.00000 0.00000 -0.00003 -0.00003 0.22934 D92 -2.91055 -0.00000 0.00000 -0.00004 -0.00004 -2.91058 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13044 D102 0.02450 -0.00000 0.00000 -0.00001 -0.00001 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.736517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705554 2.595685 2 9 0 -3.549862 -0.990130 1.769170 3 9 0 -6.992508 -0.954761 -1.395888 4 8 0 -0.814893 0.233591 -1.268210 5 7 0 -2.115207 2.018404 0.699893 6 7 0 1.554677 -1.054368 0.250364 7 7 0 -1.846356 2.725111 -0.422557 8 7 0 -3.654791 3.571699 0.625241 9 7 0 8.629467 0.996642 -1.668676 10 6 0 -1.513363 -0.223584 -0.136423 11 6 0 -0.879284 -1.582884 0.286748 12 6 0 -1.363345 0.816520 1.001551 13 6 0 -2.998599 -0.432832 -0.467602 14 6 0 -0.818260 -2.562421 -0.889773 15 6 0 0.488377 -1.411249 0.896978 16 6 0 -3.943182 -0.800830 0.488948 17 6 0 -3.470803 -0.251719 -1.767520 18 6 0 2.657449 -0.985978 1.075778 19 6 0 -5.286571 -0.982313 0.210844 20 6 0 -4.810221 -0.423488 -2.099739 21 6 0 -3.199264 2.529233 1.301072 22 6 0 2.415494 -1.303206 2.383777 23 6 0 -5.696059 -0.785849 -1.098637 24 6 0 3.952188 -0.574306 0.499656 25 6 0 -2.796584 3.644121 -0.421177 26 6 0 5.150541 -0.725504 1.208342 27 6 0 3.987683 -0.017256 -0.784455 28 6 0 6.355407 -0.321142 0.656533 29 6 0 5.187283 0.388596 -1.347584 30 6 0 6.376820 0.239193 -0.626056 31 6 0 7.622625 0.657858 -1.202975 32 1 0 -1.531816 -1.999890 1.058744 33 1 0 -0.308640 1.079682 1.102033 34 1 0 -1.729310 0.428587 1.951053 35 1 0 -0.158125 -2.178148 -1.668076 36 1 0 -1.813822 -2.714006 -1.313562 37 1 0 -0.436535 -3.528292 -0.550780 38 1 0 -1.009710 1.181063 -1.368039 39 1 0 -2.757252 0.025038 -2.533756 40 1 0 -5.983814 -1.264668 0.989163 41 1 0 -5.164375 -0.280478 -3.113268 42 1 0 -3.607928 2.119686 2.213425 43 1 0 3.100205 -1.310107 3.218780 44 1 0 -2.865103 4.390455 -1.199318 45 1 0 5.151557 -1.173605 2.195739 46 1 0 3.060950 0.095212 -1.334436 47 1 0 7.278854 -0.442925 1.210995 48 1 0 5.206596 0.821618 -2.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752904 4.676607 0.000000 4 O 4.601459 4.266524 6.292171 0.000000 5 N 5.072917 3.500410 6.084413 2.958006 0.000000 6 N 2.560173 5.326089 8.704852 3.095120 4.807500 7 N 5.961452 4.637739 6.400916 2.826078 1.353370 8 N 7.157605 4.704239 5.976132 4.774216 2.188291 9 N 9.348760 12.810235 15.745746 9.483594 11.049983 10 C 3.851415 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111418 6.371602 2.391991 3.829813 12 C 3.662647 2.938381 6.369665 2.406744 1.449421 13 C 5.013799 2.370152 4.133453 2.419435 2.855168 14 C 3.921316 4.123558 6.400162 2.821508 5.019270 15 C 1.745436 4.152762 7.837682 3.015303 4.310454 16 C 5.233188 1.352592 3.588132 3.734143 3.366611 17 C 6.249752 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245921 9.961516 4.363346 5.652066 19 C 6.540927 2.333366 2.343623 4.864352 4.393293 20 C 7.397923 4.108289 2.353728 4.133502 4.589540 21 C 5.940806 3.567625 5.813821 4.190037 1.340725 22 C 1.715843 6.005101 10.144841 5.112158 5.864794 23 C 7.495837 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620062 11.114145 5.148117 6.601176 25 C 7.097671 5.180862 6.301235 4.034387 2.089026 26 C 4.706723 8.722476 12.421281 6.529899 7.783228 27 C 4.968615 8.017610 11.037090 4.833392 6.602458 28 C 6.080644 9.989988 13.519643 7.444835 8.787870 29 C 6.287031 9.378313 12.253745 6.004702 7.757241 30 C 6.760105 10.285299 13.444594 7.220327 8.777144 31 C 8.191297 11.677927 14.705097 8.448430 10.014857 32 H 2.775942 2.365762 6.077555 3.304109 4.076249 33 H 3.336567 3.903167 7.419748 2.567141 2.075234 34 H 3.342422 2.315222 6.388813 3.352288 2.059572 35 H 4.387232 4.972920 6.948349 2.531348 5.200817 36 H 4.788416 3.935585 5.469965 3.112595 5.151752 37 H 3.828409 4.638668 7.093522 3.848328 5.928571 38 H 5.213358 4.583507 6.352669 0.972432 2.489900 39 H 6.456334 4.491545 4.493568 2.327629 3.852560 40 H 6.947510 2.570584 2.608060 5.835946 5.082162 41 H 8.350637 5.191191 2.597330 4.752526 5.396526 42 H 5.819465 3.141924 5.825354 4.845635 2.128205 43 H 2.452851 6.813748 11.103347 6.151754 6.680142 44 H 8.044379 6.183164 6.756142 4.635474 3.129852 45 H 4.440706 8.713801 12.665939 7.041141 8.076654 46 H 4.896769 7.383304 10.108325 3.878878 5.884705 47 H 6.781883 10.856891 14.516528 8.491930 9.724594 48 H 7.107953 9.841412 12.363953 6.144548 8.018075 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977076 2.255001 0.000000 9 N 7.611965 10.690336 12.759153 0.000000 10 C 3.201980 2.981202 4.423802 10.330235 0.000000 11 C 2.490947 4.471819 5.864106 10.044600 1.558469 12 C 3.546739 2.429836 3.603241 10.344992 1.548969 13 C 4.651248 3.361890 4.202518 11.777008 1.536031 14 C 3.033969 5.406780 6.925937 10.125866 2.553598 15 C 1.297101 4.929668 6.486097 8.868928 2.546650 16 C 5.508871 4.202354 4.384147 12.882459 2.574552 17 C 5.474628 3.648188 4.514164 12.164897 2.548105 18 C 1.379164 6.025069 7.798704 6.864970 4.409802 19 C 6.841742 5.097183 4.855249 14.181149 3.864371 20 C 6.814170 4.638008 4.972127 13.521383 3.842375 21 C 6.045341 2.199915 1.323249 12.291750 3.533646 22 C 2.313953 6.501247 7.981573 7.766926 4.790919 23 C 7.380047 5.253965 5.111434 14.447247 4.328620 24 C 2.457777 6.734964 8.664367 5.389479 5.513606 25 C 6.438963 1.321936 1.355270 11.794916 4.084959 26 C 3.735788 7.970141 9.815286 4.831764 6.816739 27 C 2.840065 6.456590 8.560096 4.832805 5.542925 28 C 4.873356 8.815498 10.740543 3.509203 7.909225 29 C 4.222726 7.469073 9.602419 3.510193 6.836690 30 C 5.068972 8.593126 10.644462 2.595228 7.918894 31 C 6.470232 9.723383 11.790376 1.159907 9.240170 32 H 3.327751 4.961737 5.978089 10.939365 2.141034 33 H 2.958287 2.719629 4.199310 9.358071 2.164170 34 H 3.984479 3.304807 3.917193 10.987693 2.197616 35 H 2.806596 5.333235 7.109622 9.343504 2.828949 36 H 4.067806 5.511711 6.830682 11.088612 2.770945 37 H 3.275218 6.411637 7.883531 10.193975 3.500334 38 H 3.767289 1.994491 4.084698 9.645628 1.934833 39 H 5.244919 3.546447 4.833595 11.460792 2.712246 40 H 7.577526 5.918603 5.380263 15.024168 4.726070 41 H 7.553714 5.223290 5.576250 13.927957 4.711129 42 H 6.370300 3.227705 2.152409 12.887427 3.924271 43 H 3.356420 7.349203 8.728599 7.731821 5.807145 44 H 7.161155 2.101089 2.150113 11.994307 4.924054 45 H 4.090996 8.427707 10.126013 5.633785 7.124793 46 H 2.470219 5.641767 7.812008 5.650901 4.739325 47 H 5.836341 9.796652 11.662114 3.491277 8.897568 48 H 4.855120 7.553060 9.741000 3.492708 7.149229 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843073 4.491972 17 C 3.564826 3.640091 1.394835 3.625709 4.911126 18 C 3.672512 4.406960 5.888878 4.292915 2.217589 19 C 4.448666 4.387791 2.448884 4.865584 5.831362 20 C 4.742550 4.799642 2.438428 4.687729 6.166938 21 C 4.829147 2.528576 3.455763 6.032738 5.411967 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074523 2.792690 5.195456 6.528465 24 C 4.940211 5.517353 7.019192 5.351662 3.585572 25 C 5.612377 3.474717 4.082219 6.531042 6.171326 26 C 6.159807 6.697112 8.324839 6.588091 4.722602 27 C 5.223603 5.702499 7.005800 5.439305 4.124994 28 C 7.353196 7.809766 9.421974 7.673063 5.972285 29 C 6.584908 6.972251 8.273922 6.707059 5.509739 30 C 7.536857 7.930483 9.400809 7.725785 6.302171 31 C 8.917547 9.253797 10.702373 9.039736 7.719359 32 H 1.093468 2.822024 2.633792 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182334 2.623360 34 H 2.745628 1.089025 2.864093 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778765 3.754284 39 H 3.750656 3.881728 2.129997 3.627302 4.936291 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623023 5.708150 3.422477 5.388870 7.022416 42 H 4.986643 2.864443 3.751604 6.271699 5.565990 43 H 4.950511 5.418665 7.180142 5.814024 3.496090 44 H 6.467816 4.457815 4.880300 7.254507 7.021400 45 H 6.338991 6.915970 8.606229 6.862063 4.846494 46 H 4.579267 5.054849 6.143970 4.723241 3.723811 47 H 8.289086 8.735998 10.413637 8.629527 6.866355 48 H 7.051654 7.371454 8.509369 7.060972 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795510 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507460 4.150142 6.834366 4.228049 4.783227 22 C 6.653985 7.279243 1.367493 8.009146 8.549080 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898626 7.768201 1.475717 9.252273 9.141083 25 C 4.679808 4.176695 7.309253 5.291821 4.839188 26 C 9.122445 9.132787 2.510165 10.487815 10.500066 27 C 8.070573 7.526646 2.483628 9.377299 8.904948 28 C 10.311116 10.121030 3.780564 11.669252 11.501250 29 C 9.388981 8.691882 3.763270 10.677533 10.058593 30 C 10.432033 9.925705 4.269778 11.757005 11.303131 31 C 11.779570 11.144962 5.705075 13.089552 12.511960 32 H 2.752653 3.847537 4.310250 3.981530 4.817572 33 H 4.137885 4.472833 3.614599 5.461303 5.724953 34 H 2.924115 4.162139 4.691562 4.203935 5.160132 35 H 4.569071 3.833387 4.108219 5.591182 4.990707 36 H 3.382819 3.002419 5.356052 4.169240 3.852655 37 H 4.562527 4.628517 4.322244 5.530364 5.582849 38 H 3.997694 2.875662 4.910842 5.046247 4.189732 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900943 3.399592 1.083106 42 H 3.408171 4.635761 7.084797 4.055930 5.149429 43 H 7.571040 8.316341 2.212137 8.915893 9.573274 44 H 5.564345 4.715878 8.036210 6.059595 5.269562 45 H 9.261014 9.534274 2.740454 10.626896 10.874319 46 H 7.292837 6.555282 2.672249 8.557456 7.925280 47 H 11.250935 11.156309 4.655166 12.616701 12.534235 48 H 9.713942 8.762331 4.630496 10.948689 10.096793 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.793992 8.842634 0.000000 24 C 7.836931 2.538235 9.782023 0.000000 25 C 2.090758 7.714245 5.337654 8.011803 0.000000 26 C 8.962207 3.032470 11.089389 1.400410 9.214432 27 C 7.904823 3.763395 9.719275 1.400180 7.717767 28 C 9.991587 4.412566 12.187470 2.421603 10.032134 29 C 9.051623 4.946521 10.949358 2.421763 8.671725 30 C 10.032920 5.208665 12.125529 2.794252 9.787076 31 C 11.264350 6.620029 13.397109 4.229573 10.866871 32 H 4.832397 4.221651 4.844493 5.693784 5.970316 33 H 3.239833 3.839522 6.111255 4.610119 3.884119 34 H 2.644986 4.512844 5.148842 5.949098 4.135965 35 H 6.342224 4.879196 5.738595 4.915897 6.512683 36 H 6.020575 5.792046 4.340017 6.411938 6.495226 37 H 6.910545 4.657972 5.956823 5.393546 7.551830 38 H 3.706192 5.655063 5.089518 5.584804 3.186867 39 H 4.601334 7.259729 3.369525 7.387651 4.190739 40 H 4.716428 8.514389 2.161245 9.971979 6.020274 41 H 5.589503 9.419018 2.144021 9.810774 5.315663 42 H 1.080335 6.930139 4.875672 8.206702 3.150129 43 H 7.622431 1.079864 9.812707 2.942943 8.518556 44 H 3.134926 8.552254 5.900727 8.602954 1.080376 45 H 9.178652 2.745578 11.343459 2.162023 9.655656 46 H 7.215305 4.024586 8.804378 2.146265 6.909378 47 H 10.891868 5.076196 13.183337 3.404404 10.994653 48 H 9.318841 5.884796 11.090351 3.404816 8.700806 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147608 8.073924 7.526060 8.390385 33 H 5.750884 4.818766 6.824244 6.056682 6.956155 34 H 7.015404 6.353407 8.221954 7.663019 8.508037 35 H 6.210144 4.757937 7.160892 5.938373 7.045200 36 H 7.669191 6.419491 8.737470 7.657857 8.733880 37 H 6.493501 5.652935 7.607489 6.899583 7.785975 38 H 6.944165 5.172086 7.784630 6.247491 7.483213 39 H 8.780649 6.968212 9.661177 8.040821 9.333619 40 H 11.149557 10.204534 12.379712 11.532003 12.556107 41 H 11.192492 9.447371 12.120992 10.522459 11.817592 42 H 9.263697 8.440800 10.375433 9.645372 10.549602 43 H 2.930444 4.299415 4.259049 5.300299 5.283872 44 H 9.809200 8.158474 10.519560 8.993207 10.147647 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270185 3.313879 0.000000 34 H 9.872140 2.594749 1.778499 0.000000 35 H 8.294535 3.058488 4.278974 4.728825 0.000000 36 H 10.021388 2.493457 4.742651 4.532191 1.775994 37 H 9.104904 2.475120 4.897098 4.856678 1.774472 38 H 8.649751 4.034890 2.569636 3.478565 3.478437 39 H 10.483953 4.302103 4.508540 4.618769 3.515522 40 H 13.915343 4.512836 6.141361 4.679012 6.467923 41 H 12.962911 5.792889 6.572440 6.160341 5.545474 42 H 11.829372 4.755464 3.633469 2.541232 6.740814 43 H 6.623978 5.157245 4.670325 5.287193 5.937304 44 H 11.132148 6.907461 4.774195 5.187606 7.119973 45 H 4.583851 6.829567 6.007267 7.069174 6.643109 46 H 4.598123 5.586615 4.273137 5.818261 3.954987 47 H 2.675286 8.948476 7.739527 9.080431 8.161415 48 H 2.675750 8.057725 6.506957 8.166086 6.183200 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143453 4.684451 2.397748 0.000000 40 H 4.979153 6.186091 6.023265 4.948233 0.000000 41 H 4.515220 6.282286 4.737423 2.494678 4.297680 42 H 6.246842 7.042600 4.523122 5.258035 4.312482 43 H 6.830866 5.624808 6.643511 8.317698 9.353752 44 H 7.182730 8.308134 3.710949 4.566094 6.818814 45 H 7.950128 6.656928 7.497078 9.292692 11.200921 46 H 5.626326 5.096695 4.213131 5.940939 9.436956 47 H 9.706078 8.494149 8.831140 10.722200 13.289952 48 H 7.927358 7.346588 6.302282 8.005902 11.860413 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462231 7.600873 0.000000 44 H 5.546844 4.165933 9.359535 0.000000 45 H 11.636224 9.358134 2.296365 10.332087 0.000000 46 H 8.423857 7.820469 4.765316 7.320210 4.294493 47 H 13.174202 11.229152 4.716387 11.492216 2.455403 48 H 10.457902 10.006283 6.316237 8.899039 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2699432489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2278151660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 764. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 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 0.000000442 -0.000003152 -0.000002109 2 9 0.000000324 -0.000002096 -0.000000385 3 9 -0.000000247 0.000001752 0.000000314 4 8 -0.000000289 0.000001514 0.000000526 5 7 0.000000438 -0.000000911 0.000002778 6 7 0.000000015 -0.000000380 -0.000001372 7 7 -0.000000190 0.000000525 0.000003822 8 7 0.000000225 -0.000000477 0.000004862 9 7 -0.000000308 0.000001819 -0.000000345 10 6 0.000000066 0.000000177 0.000000116 11 6 0.000000085 -0.000000379 -0.000001533 12 6 0.000000193 -0.000001120 0.000001364 13 6 -0.000000060 0.000000602 0.000000104 14 6 -0.000000219 0.000001039 -0.000002796 15 6 0.000000135 -0.000001088 -0.000001717 16 6 0.000000092 -0.000000548 -0.000000028 17 6 -0.000000371 0.000002151 0.000000448 18 6 0.000000165 -0.000001401 -0.000001543 19 6 -0.000000010 -0.000000178 -0.000000075 20 6 -0.000000406 0.000002558 0.000000559 21 6 0.000000318 -0.000001577 0.000003764 22 6 0.000000483 -0.000002893 -0.000001990 23 6 -0.000000219 0.000001446 0.000000220 24 6 -0.000000043 -0.000000712 -0.000001384 25 6 -0.000000059 0.000000492 0.000005097 26 6 0.000000361 -0.000001567 -0.000001770 27 6 -0.000000154 0.000000877 -0.000000714 28 6 0.000000194 -0.000000883 -0.000001630 29 6 -0.000000226 0.000001489 -0.000000367 30 6 -0.000000110 0.000000541 -0.000000688 31 6 -0.000000241 0.000001237 -0.000000562 32 1 0.000000181 -0.000001261 -0.000002018 33 1 0.000000193 -0.000001343 0.000001468 34 1 0.000000382 -0.000002334 0.000000948 35 1 -0.000000344 0.000001979 -0.000002484 36 1 -0.000000318 0.000001568 -0.000002809 37 1 -0.000000165 0.000000626 -0.000004035 38 1 -0.000000245 0.000001574 0.000001735 39 1 -0.000000464 0.000003026 0.000000661 40 1 0.000000165 -0.000001093 -0.000000245 41 1 -0.000000590 0.000003780 0.000000768 42 1 0.000000421 -0.000002658 0.000003464 43 1 0.000000621 -0.000003941 -0.000002028 44 1 -0.000000132 0.000001421 0.000005963 45 1 0.000000396 -0.000002822 -0.000002247 46 1 -0.000000233 0.000001542 -0.000000342 47 1 0.000000180 -0.000001650 -0.000001855 48 1 -0.000000433 0.000002726 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005963 RMS 0.000001628 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 0.000000054 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= 1.55D-11 DEPred=-1.74D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00308 0.00385 0.00483 0.00547 0.00602 Eigenvalues --- 0.00714 0.01112 0.01335 0.01521 0.01642 Eigenvalues --- 0.01864 0.01956 0.02016 0.02101 0.02136 Eigenvalues --- 0.02152 0.02179 0.02196 0.02206 0.02213 Eigenvalues --- 0.02225 0.02231 0.02253 0.02261 0.02285 Eigenvalues --- 0.02286 0.02292 0.02324 0.02455 0.02517 Eigenvalues --- 0.02564 0.02811 0.03814 0.04203 0.04928 Eigenvalues --- 0.05014 0.05420 0.05507 0.05619 0.05668 Eigenvalues --- 0.05796 0.06018 0.06613 0.07111 0.07549 Eigenvalues --- 0.07963 0.08709 0.09221 0.09363 0.12822 Eigenvalues --- 0.14622 0.15369 0.15504 0.15953 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16178 0.16227 0.16463 0.17322 Eigenvalues --- 0.18334 0.20138 0.22045 0.22138 0.22655 Eigenvalues --- 0.23074 0.23141 0.23341 0.24102 0.24280 Eigenvalues --- 0.24618 0.24923 0.24981 0.25333 0.25359 Eigenvalues --- 0.25945 0.26135 0.26797 0.27902 0.28551 Eigenvalues --- 0.29402 0.29885 0.31392 0.31482 0.32295 Eigenvalues --- 0.33258 0.33824 0.34438 0.34531 0.34540 Eigenvalues --- 0.34669 0.34759 0.34925 0.35434 0.35468 Eigenvalues --- 0.35509 0.35546 0.35630 0.35687 0.35735 Eigenvalues --- 0.35796 0.36078 0.36336 0.36388 0.36644 Eigenvalues --- 0.37537 0.40933 0.42266 0.42894 0.43385 Eigenvalues --- 0.43667 0.44344 0.45139 0.46115 0.46781 Eigenvalues --- 0.47020 0.47679 0.47755 0.48018 0.48566 Eigenvalues --- 0.48963 0.49494 0.49916 0.51009 0.52414 Eigenvalues --- 0.52700 0.53679 0.55385 0.56536 0.61451 Eigenvalues --- 0.65949 0.66850 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.61476407D-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= 3.07975483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85619 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 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0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 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-0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.172626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705575 2.595687 2 9 0 -3.549866 -0.990103 1.769179 3 9 0 -6.992513 -0.954751 -1.395879 4 8 0 -0.814892 0.233566 -1.268218 5 7 0 -2.115188 2.018403 0.699875 6 7 0 1.554671 -1.054379 0.250367 7 7 0 -1.846330 2.725102 -0.422578 8 7 0 -3.654753 3.571716 0.625220 9 7 0 8.629444 0.996705 -1.668661 10 6 0 -1.513361 -0.223597 -0.136425 11 6 0 -0.879289 -1.582897 0.286754 12 6 0 -1.363335 0.816515 1.001540 13 6 0 -2.998600 -0.432838 -0.467600 14 6 0 -0.818271 -2.562442 -0.889760 15 6 0 0.488373 -1.411264 0.896982 16 6 0 -3.943184 -0.800816 0.488955 17 6 0 -3.470802 -0.251741 -1.767521 18 6 0 2.657445 -0.985991 1.075779 19 6 0 -5.286575 -0.982292 0.210854 20 6 0 -4.810221 -0.423505 -2.099737 21 6 0 -3.199237 2.529248 1.301054 22 6 0 2.415494 -1.303225 2.383777 23 6 0 -5.696062 -0.785844 -1.098630 24 6 0 3.952181 -0.574308 0.499657 25 6 0 -2.796547 3.644124 -0.421200 26 6 0 5.150541 -0.725544 1.208323 27 6 0 3.987664 -0.017207 -0.784432 28 6 0 6.355403 -0.321167 0.656518 29 6 0 5.187261 0.388661 -1.347557 30 6 0 6.376805 0.239221 -0.626048 31 6 0 7.622605 0.657905 -1.202963 32 1 0 -1.531822 -1.999895 1.058754 33 1 0 -0.308629 1.079670 1.102021 34 1 0 -1.729303 0.428592 1.951045 35 1 0 -0.158135 -2.178178 -1.668066 36 1 0 -1.813834 -2.714026 -1.313548 37 1 0 -0.436550 -3.528313 -0.550761 38 1 0 -1.009702 1.181039 -1.368052 39 1 0 -2.757248 0.025000 -2.533761 40 1 0 -5.983821 -1.264631 0.989177 41 1 0 -5.164375 -0.280508 -3.113269 42 1 0 -3.607906 2.119710 2.213410 43 1 0 3.100208 -1.310126 3.218778 44 1 0 -2.865058 4.390455 -1.199344 45 1 0 5.151564 -1.173688 2.195701 46 1 0 3.060926 0.095290 -1.334398 47 1 0 7.278855 -0.442979 1.210964 48 1 0 5.206566 0.821724 -2.341186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447318 0.000000 3 F 8.752908 4.676607 0.000000 4 O 4.601466 4.266525 6.292169 0.000000 5 N 5.072929 3.500404 6.084417 2.958006 0.000000 6 N 2.560173 5.326089 8.704849 3.095114 4.807485 7 N 5.961462 4.637735 6.400924 2.826079 1.353369 8 N 7.157617 4.704237 5.976151 4.774219 2.188291 9 N 9.348758 12.810220 15.745733 9.483576 11.049929 10 C 3.851421 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371603 2.391992 3.829814 12 C 3.662659 2.938376 6.369665 2.406745 1.449420 13 C 5.013804 2.370152 4.133453 2.419434 2.855170 14 C 3.921311 4.123569 6.400163 2.821508 5.019271 15 C 1.745436 4.152768 7.837682 3.015304 4.310451 16 C 5.233194 1.352592 3.588133 3.734142 3.366609 17 C 6.249754 3.613817 3.610372 2.745667 3.616529 18 C 2.534640 6.245922 9.961513 4.363343 5.652053 19 C 6.540934 2.333366 2.343623 4.864351 4.393291 20 C 7.397925 4.108290 2.353728 4.133500 4.589547 21 C 5.940819 3.567620 5.813831 4.190038 1.340725 22 C 1.715844 6.005106 10.144842 5.112161 5.864795 23 C 7.495840 3.587786 1.340772 4.989367 4.890919 24 C 3.982047 7.620058 11.114140 5.148109 6.601151 25 C 7.097681 5.180860 6.301252 4.034390 2.089026 26 C 4.706724 8.722479 12.421278 6.529895 7.783224 27 C 4.968612 8.017595 11.037080 4.833371 6.602399 28 C 6.080644 9.989987 13.519638 7.444828 8.787853 29 C 6.287029 9.378296 12.253733 6.004680 7.757177 30 C 6.760103 10.285288 13.444585 7.220313 8.777101 31 C 8.191295 11.677914 14.705086 8.448413 10.014807 32 H 2.775941 2.365774 6.077556 3.304109 4.076252 33 H 3.336577 3.903163 7.419749 2.567144 2.075234 34 H 3.342435 2.315215 6.388811 3.352288 2.059571 35 H 4.387227 4.972929 6.948351 2.531347 5.200816 36 H 4.788412 3.935597 5.469967 3.112594 5.151754 37 H 3.828400 4.638682 7.093524 3.848327 5.928572 38 H 5.213365 4.583505 6.352668 0.972432 2.489899 39 H 6.456334 4.491545 4.493568 2.327627 3.852570 40 H 6.947517 2.570584 2.608060 5.835945 5.082158 41 H 8.350637 5.191191 2.597329 4.752525 5.396536 42 H 5.819479 3.141918 5.825362 4.845637 2.128205 43 H 2.452853 6.813754 11.103349 6.151758 6.680145 44 H 8.044389 6.183163 6.756163 4.635478 3.129851 45 H 4.440708 8.713812 12.665937 7.041143 8.076671 46 H 4.896765 7.383281 10.108313 3.878848 5.884622 47 H 6.781884 10.856894 14.516524 8.491925 9.724590 48 H 7.107950 9.841388 12.363939 6.144521 8.017990 6 7 8 9 10 6 N 0.000000 7 N 5.128757 0.000000 8 N 6.977061 2.255001 0.000000 9 N 7.611966 10.690272 12.759078 0.000000 10 C 3.201973 2.981204 4.423807 10.330217 0.000000 11 C 2.490947 4.471821 5.864111 10.044600 1.558469 12 C 3.546726 2.429836 3.603242 10.344954 1.548969 13 C 4.651243 3.361896 4.202529 11.776992 1.536031 14 C 3.033974 5.406782 6.925944 10.125884 2.553598 15 C 1.297101 4.929666 6.486096 8.868927 2.546649 16 C 5.508869 4.202355 4.384153 12.882444 2.574553 17 C 5.474621 3.648202 4.514185 12.164881 2.548105 18 C 1.379164 6.025054 7.798689 6.864969 4.409797 19 C 6.841740 5.097185 4.855258 14.181135 3.864371 20 C 6.814165 4.638021 4.972151 13.521369 3.842374 21 C 6.045326 2.199915 1.323249 12.291688 3.533650 22 C 2.313953 6.501246 7.981572 7.766924 4.790921 23 C 7.380043 5.253973 5.111451 14.447233 4.328620 24 C 2.457776 6.734936 8.664337 5.389478 5.513597 25 C 6.438947 1.321936 1.355270 11.794840 4.084964 26 C 3.735785 7.970132 9.815277 4.831764 6.816736 27 C 2.840069 6.456523 8.560025 4.832804 5.542904 28 C 4.873354 8.815476 10.740519 3.509203 7.909218 29 C 4.222729 7.468999 9.602339 3.510192 6.836669 30 C 5.068972 8.593076 10.644405 2.595227 7.918879 31 C 6.470233 9.723325 11.790308 1.159907 9.240153 32 H 3.327752 4.961740 5.978097 10.939366 2.141035 33 H 2.958271 2.719628 4.199307 9.358029 2.164170 34 H 3.984469 3.304806 3.917193 10.987659 2.197615 35 H 2.806601 5.333236 7.109626 9.343523 2.828948 36 H 4.067811 5.511715 6.830693 11.088628 2.770945 37 H 3.275228 6.411639 7.883538 10.194005 3.500335 38 H 3.767278 1.994492 4.084699 9.645594 1.934833 39 H 5.244910 3.546466 4.833619 11.460775 2.712245 40 H 7.577526 5.918602 5.380267 15.024155 4.726070 41 H 7.553708 5.223306 5.576279 13.927943 4.711129 42 H 6.370288 3.227705 2.152409 12.887371 3.924274 43 H 3.356420 7.349203 8.728599 7.731815 5.807147 44 H 7.161138 2.101088 2.150113 11.994222 4.924059 45 H 4.090990 8.427720 10.126030 5.633786 7.124796 46 H 2.470227 5.641674 7.811913 5.650900 4.739296 47 H 5.836338 9.796642 11.662104 3.491278 8.897564 48 H 4.855125 7.552963 9.740893 3.492707 7.149202 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507426 2.898750 3.870191 2.494991 0.000000 16 C 3.168595 3.087738 1.393788 3.843080 4.491974 17 C 3.564823 3.640094 1.394835 3.625704 4.911124 18 C 3.672512 4.406950 5.888874 4.292918 2.217589 19 C 4.448669 4.387790 2.448884 4.865590 5.831364 20 C 4.742548 4.799645 2.438428 4.687725 6.166935 21 C 4.829151 2.528577 3.455770 6.032742 5.411966 22 C 3.915522 4.547904 6.180642 4.770630 2.436396 23 C 5.075026 5.074524 2.792690 5.195457 6.528465 24 C 4.940210 5.517335 7.019184 5.351669 3.585572 25 C 5.612381 3.474717 4.082230 6.531048 6.171325 26 C 6.159804 6.697110 8.324835 6.588085 4.722600 27 C 5.223606 5.702454 7.005784 5.439332 4.124995 28 C 7.353193 7.809755 9.421967 7.673062 5.972284 29 C 6.584910 6.972204 8.273905 6.707086 5.509740 30 C 7.536857 7.930453 9.400797 7.725799 6.302170 31 C 8.917548 9.253763 10.702358 9.039752 7.719359 32 H 1.093467 2.822025 2.633792 2.149959 2.110414 33 H 2.842459 1.091674 3.462273 4.182333 2.623357 34 H 2.745628 1.089025 2.864091 4.224504 3.068257 35 H 2.166967 4.188972 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726415 38 H 3.224087 2.423407 2.714982 3.778765 3.754283 39 H 3.750649 3.881732 2.129997 3.627290 4.936285 40 H 5.162454 5.067564 3.424270 5.647798 6.474511 41 H 5.623019 5.708153 3.422477 5.388862 7.022413 42 H 4.986647 2.864444 3.751609 6.271704 5.565990 43 H 4.950511 5.418668 7.180145 5.814023 3.496090 44 H 6.467821 4.457815 4.880312 7.254514 7.021398 45 H 6.338984 6.915984 8.606230 6.862043 4.846490 46 H 4.579272 5.054786 6.143949 4.723284 3.723814 47 H 8.289082 8.735996 10.413633 8.629520 6.866353 48 H 7.051659 7.371394 8.509347 7.061011 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795505 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134269 2.424456 0.000000 21 C 3.507462 4.150156 6.834353 4.228053 4.783241 22 C 6.653988 7.279243 1.367493 8.009149 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898621 7.768193 1.475717 9.252268 9.141076 25 C 4.679813 4.176716 7.309237 5.291829 4.839212 26 C 9.122445 9.132781 2.510165 10.487814 10.500060 27 C 8.070559 7.526632 2.483628 9.377286 8.904936 28 C 10.311112 10.121022 3.780564 11.669248 11.501242 29 C 9.388965 8.691866 3.763269 10.677518 10.058580 30 C 10.432022 9.925692 4.269777 11.756995 11.303119 31 C 11.779556 11.144948 5.705074 13.089540 12.511947 32 H 2.752659 3.847534 4.310250 3.981535 4.817569 33 H 4.137882 4.472836 3.614587 5.461301 5.724956 34 H 2.924110 4.162139 4.691556 4.203931 5.160132 35 H 4.569077 3.833382 4.108221 5.591188 4.990704 36 H 3.382827 3.002413 5.356055 4.169249 3.852651 37 H 4.562535 4.628511 4.322250 5.530372 5.582845 38 H 3.997692 2.875665 4.910834 5.046245 4.189734 39 H 3.350407 1.082991 6.585574 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163344 8.900938 3.399592 1.083106 42 H 3.408171 4.635772 7.084786 4.055931 5.149441 43 H 7.571044 8.316341 2.212136 8.915897 9.573275 44 H 5.564352 4.715902 8.036193 6.059605 5.269590 45 H 9.261018 9.534270 2.740453 10.626900 10.874315 46 H 7.292817 6.555265 2.672249 8.557438 7.925266 47 H 11.250934 11.156302 4.655165 12.616699 12.534228 48 H 9.713921 8.762313 4.630496 10.948670 10.096777 21 22 23 24 25 21 C 0.000000 22 C 6.883702 0.000000 23 C 4.794002 8.842635 0.000000 24 C 7.836905 2.538235 9.782017 0.000000 25 C 2.090758 7.714243 5.337670 8.011771 0.000000 26 C 8.962202 3.032472 11.089385 1.400410 9.214421 27 C 7.904760 3.763391 9.719263 1.400180 7.717694 28 C 9.991568 4.412567 12.187464 2.421603 10.032108 29 C 9.051553 4.946517 10.949345 2.421762 8.671642 30 C 10.032872 5.208663 12.125519 2.794252 9.787018 31 C 11.264293 6.620026 13.397097 4.229572 10.866803 32 H 4.832403 4.221651 4.844494 5.693784 5.970322 33 H 3.239831 3.839523 6.111256 4.610096 3.884117 34 H 2.644986 4.512848 5.148840 5.949084 4.135965 35 H 6.342226 4.879194 5.738597 4.915904 6.512687 36 H 6.020582 5.792045 4.340020 6.411944 6.495235 37 H 6.910550 4.657970 5.956825 5.393559 7.551836 38 H 3.706192 5.655065 5.089518 5.584788 3.186868 39 H 4.601350 7.259726 3.369525 7.387640 4.190766 40 H 4.716427 8.514393 2.161246 9.971975 6.020278 41 H 5.589521 9.419017 2.144021 9.810766 5.315691 42 H 1.080335 6.930141 4.875680 8.206679 3.150129 43 H 7.622432 1.079864 9.812709 2.942941 8.518554 44 H 3.134926 8.552251 5.900746 8.602920 1.080376 45 H 9.178671 2.745584 11.343458 2.162023 9.655669 46 H 7.215220 4.024581 8.804364 2.146265 6.909279 47 H 10.891862 5.076198 13.183333 3.404404 10.994639 48 H 9.318749 5.884791 11.090334 3.404816 8.700696 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147611 8.073923 7.526062 8.390386 33 H 5.750881 4.818711 6.824232 6.056627 6.956120 34 H 7.015406 6.353368 8.221947 7.662978 8.508011 35 H 6.210136 4.757967 7.160890 5.938404 7.045215 36 H 7.669186 6.419515 8.737469 7.657882 8.733893 37 H 6.493495 5.652976 7.607492 6.899625 7.785999 38 H 6.944160 5.172048 7.784618 6.247450 7.483186 39 H 8.780640 6.968198 9.661165 8.040806 9.333605 40 H 11.149558 10.204522 12.379710 11.531989 12.556097 41 H 11.192484 9.447361 12.120983 10.522447 11.817581 42 H 9.263695 8.440743 10.375418 9.645308 10.549559 43 H 2.930448 4.299407 4.259050 5.300291 5.283867 44 H 9.809186 8.158397 10.519530 8.993118 10.147583 45 H 1.084320 3.401955 2.131925 3.872581 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270146 3.313879 0.000000 34 H 9.872110 2.594750 1.778499 0.000000 35 H 8.294552 3.058488 4.278972 4.728824 0.000000 36 H 10.021404 2.493458 4.742652 4.532191 1.775994 37 H 9.104931 2.475120 4.897097 4.856679 1.774472 38 H 8.649720 4.034890 2.569638 3.478564 3.478436 39 H 10.483938 4.302097 4.508545 4.618771 3.515510 40 H 13.915331 4.512842 6.141358 4.679007 6.467930 41 H 12.962899 5.792884 6.572444 6.160342 5.545467 42 H 11.829322 4.755470 3.633468 2.541232 6.740817 43 H 6.623973 5.157246 4.670327 5.287199 5.937302 44 H 11.132072 6.907467 4.774192 5.187606 7.119977 45 H 4.583852 6.829562 6.007284 7.069193 6.643086 46 H 4.598123 5.586619 4.273060 5.818206 3.955040 47 H 2.675286 8.948474 7.739525 9.080433 8.161406 48 H 2.675749 8.057729 6.506888 8.166032 6.183244 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813987 0.000000 39 H 3.143440 4.684438 2.397754 0.000000 40 H 4.979164 6.186103 6.023262 4.948233 0.000000 41 H 4.515211 6.282278 4.737427 2.494679 4.297680 42 H 6.246849 7.042606 4.523122 5.258047 4.312480 43 H 6.830865 5.624805 6.643514 8.317696 9.353757 44 H 7.182741 8.308141 3.710951 4.566125 6.818820 45 H 7.950109 6.656901 7.497084 9.292684 11.200926 46 H 5.626364 5.096756 4.213074 5.940923 9.436939 47 H 9.706070 8.494141 8.831134 10.722189 13.289953 48 H 7.927394 7.346645 6.302228 8.005885 11.860394 41 42 43 44 45 41 H 0.000000 42 H 6.046251 0.000000 43 H 10.462231 7.600877 0.000000 44 H 5.546879 4.165933 9.359532 0.000000 45 H 11.636216 9.358156 2.296380 10.332098 0.000000 46 H 8.423846 7.820392 4.765306 7.320107 4.294493 47 H 13.174193 11.229150 4.716391 11.492199 2.455404 48 H 10.457889 10.006199 6.316227 8.898919 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833515 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703541438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282260734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2383 721. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000599 -0.000003194 -0.000001899 2 9 0.000000385 -0.000002110 -0.000000456 3 9 -0.000000234 0.000001782 0.000000321 4 8 -0.000000132 0.000001442 0.000000590 5 7 -0.000000192 -0.000000580 0.000003410 6 7 0.000000278 -0.000000262 -0.000001672 7 7 0.000000268 0.000000610 0.000003451 8 7 0.000000259 -0.000001185 0.000005561 9 7 -0.000000218 0.000001679 -0.000000349 10 6 -0.000000161 0.000000150 0.000000045 11 6 -0.000000141 -0.000000334 -0.000001790 12 6 0.000000227 -0.000001378 0.000001396 13 6 -0.000000069 0.000000550 0.000000410 14 6 -0.000000188 0.000001092 -0.000002760 15 6 0.000000106 -0.000001174 -0.000001596 16 6 -0.000000089 -0.000000551 -0.000000218 17 6 -0.000000311 0.000002152 0.000000452 18 6 0.000000286 -0.000001327 -0.000001617 19 6 0.000000243 -0.000000246 0.000000026 20 6 -0.000000421 0.000002648 0.000000476 21 6 0.000000012 -0.000001461 0.000003775 22 6 0.000000316 -0.000002927 -0.000001919 23 6 -0.000000343 0.000001299 0.000000285 24 6 0.000000285 -0.000000639 -0.000001240 25 6 0.000000003 0.000000596 0.000004674 26 6 -0.000000177 -0.000001542 -0.000001712 27 6 -0.000000079 0.000000649 -0.000000456 28 6 0.000000063 -0.000001055 -0.000001118 29 6 -0.000000415 0.000001472 -0.000000676 30 6 -0.000000254 0.000000610 -0.000001009 31 6 -0.000000019 0.000001466 -0.000000694 32 1 0.000000106 -0.000001251 -0.000001950 33 1 0.000000340 -0.000001347 0.000001420 34 1 0.000000435 -0.000002326 0.000000980 35 1 -0.000000353 0.000001972 -0.000002470 36 1 -0.000000269 0.000001593 -0.000002768 37 1 -0.000000164 0.000000664 -0.000004009 38 1 -0.000000260 0.000001705 0.000001680 39 1 -0.000000500 0.000003154 0.000000651 40 1 0.000000179 -0.000001131 -0.000000312 41 1 -0.000000593 0.000003834 0.000000757 42 1 0.000000673 -0.000002541 0.000003056 43 1 0.000000504 -0.000003947 -0.000002092 44 1 -0.000000141 0.000001504 0.000005825 45 1 0.000000438 -0.000002565 -0.000002372 46 1 -0.000000252 0.000001446 -0.000000424 47 1 0.000000342 -0.000001533 -0.000001752 48 1 -0.000000372 0.000002539 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000163 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 180 239 DE= -2.27D-11 DEPred=-2.17D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.96509916D-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= 3.08488919D-03 Quartic linear search produced a step of -0.28977. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 0.00000 -0.00000 -3.13044 D102 0.02450 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 0.00000 -0.00000 0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 0.00000 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D111 3.12327 -0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01159 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 -0.00000 0.00000 0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.793124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761003 -1.705527 2.595694 2 9 0 -3.549866 -0.990140 1.769168 3 9 0 -6.992508 -0.954763 -1.395895 4 8 0 -0.814892 0.233582 -1.268209 5 7 0 -2.115206 2.018399 0.699887 6 7 0 1.554677 -1.054378 0.250364 7 7 0 -1.846346 2.725106 -0.422562 8 7 0 -3.654772 3.571711 0.625238 9 7 0 8.629464 0.996645 -1.668679 10 6 0 -1.513363 -0.223592 -0.136422 11 6 0 -0.879285 -1.582890 0.286753 12 6 0 -1.363349 0.816513 1.001550 13 6 0 -2.998600 -0.432839 -0.467603 14 6 0 -0.818263 -2.562433 -0.889763 15 6 0 0.488376 -1.411251 0.896982 16 6 0 -3.943184 -0.800837 0.488945 17 6 0 -3.470801 -0.251726 -1.767521 18 6 0 2.657447 -0.985970 1.075780 19 6 0 -5.286572 -0.982318 0.210840 20 6 0 -4.810219 -0.423493 -2.099742 21 6 0 -3.199257 2.529240 1.301067 22 6 0 2.415489 -1.303174 2.383784 23 6 0 -5.696059 -0.785853 -1.098642 24 6 0 3.952185 -0.574301 0.499655 25 6 0 -2.796565 3.644126 -0.421181 26 6 0 5.150543 -0.725536 1.208325 27 6 0 3.987674 -0.017218 -0.784441 28 6 0 6.355408 -0.321173 0.656516 29 6 0 5.187275 0.388633 -1.347571 30 6 0 6.376817 0.239196 -0.626058 31 6 0 7.622621 0.657861 -1.202978 32 1 0 -1.531816 -1.999893 1.058752 33 1 0 -0.308645 1.079674 1.102040 34 1 0 -1.729321 0.428583 1.951050 35 1 0 -0.158130 -2.178163 -1.668069 36 1 0 -1.813825 -2.714021 -1.313550 37 1 0 -0.436536 -3.528302 -0.550766 38 1 0 -1.009703 1.181056 -1.368036 39 1 0 -2.757249 0.025031 -2.533757 40 1 0 -5.983817 -1.264673 0.989158 41 1 0 -5.164373 -0.280482 -3.113272 42 1 0 -3.607926 2.119696 2.213419 43 1 0 3.100199 -1.310054 3.218788 44 1 0 -2.865075 4.390461 -1.199321 45 1 0 5.151562 -1.173667 2.195708 46 1 0 3.060937 0.095276 -1.334410 47 1 0 7.278859 -0.442983 1.210966 48 1 0 5.206584 0.821679 -2.341207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752906 4.676607 0.000000 4 O 4.601449 4.266525 6.292171 0.000000 5 N 5.072898 3.500418 6.084412 2.958004 0.000000 6 N 2.560173 5.326091 8.704853 3.095119 4.807502 7 N 5.961430 4.637748 6.400922 2.826076 1.353370 8 N 7.157585 4.704261 5.976155 4.774219 2.188290 9 N 9.348759 12.810237 15.745743 9.483591 11.049978 10 C 3.851407 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111416 6.371605 2.391992 3.829813 12 C 3.662630 2.938382 6.369662 2.406745 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855169 14 C 3.921324 4.123551 6.400162 2.821513 5.019270 15 C 1.745436 4.152763 7.837684 3.015300 4.310451 16 C 5.233185 1.352592 3.588133 3.734143 3.366614 17 C 6.249748 3.613817 3.610372 2.745668 3.616519 18 C 2.534640 6.245921 9.961515 4.363339 5.652057 19 C 6.540927 2.333366 2.343623 4.864353 4.393295 20 C 7.397922 4.108289 2.353728 4.133501 4.589537 21 C 5.940789 3.567644 5.813832 4.190038 1.340725 22 C 1.715844 6.005098 10.144840 5.112146 5.864773 23 C 7.495837 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620063 11.114143 5.148110 6.601169 25 C 7.097648 5.180879 6.301253 4.034388 2.089025 26 C 4.706723 8.722481 12.421280 6.529896 7.783238 27 C 4.968612 8.017606 11.037086 4.833381 6.602432 28 C 6.080643 9.989993 13.519641 7.444832 8.787877 29 C 6.287029 9.378310 12.253741 6.004693 7.757219 30 C 6.760103 10.285300 13.444591 7.220322 8.777137 31 C 8.191296 11.677929 14.705094 8.448426 10.014851 32 H 2.775943 2.365759 6.077561 3.304109 4.076248 33 H 3.336539 3.903166 7.419747 2.567145 2.075234 34 H 3.342411 2.315219 6.388805 3.352288 2.059571 35 H 4.387239 4.972913 6.948346 2.531352 5.200817 36 H 4.788422 3.935575 5.469966 3.112602 5.151753 37 H 3.828423 4.638662 7.093526 3.848331 5.928572 38 H 5.213340 4.583510 6.352673 0.972432 2.489896 39 H 6.456330 4.491545 4.493568 2.327629 3.852556 40 H 6.947510 2.570584 2.608061 5.835946 5.082164 41 H 8.350636 5.191191 2.597329 4.752526 5.396522 42 H 5.819451 3.141944 5.825362 4.845638 2.128205 43 H 2.452852 6.813744 11.103345 6.151739 6.680114 44 H 8.044355 6.183182 6.756165 4.635476 3.129851 45 H 4.440706 8.713809 12.665937 7.041139 8.076676 46 H 4.896766 7.383295 10.108320 3.878861 5.884661 47 H 6.781883 10.856899 14.516527 8.491928 9.724611 48 H 7.107950 9.841407 12.363948 6.144539 8.018042 6 7 8 9 10 6 N 0.000000 7 N 5.128770 0.000000 8 N 6.977077 2.255001 0.000000 9 N 7.611966 10.690322 12.759133 0.000000 10 C 3.201981 2.981203 4.423809 10.330234 0.000000 11 C 2.490947 4.471819 5.864113 10.044601 1.558469 12 C 3.546744 2.429836 3.603241 10.344993 1.548969 13 C 4.651249 3.361894 4.202534 11.777006 1.536031 14 C 3.033968 5.406783 6.925947 10.125872 2.553599 15 C 1.297101 4.929662 6.486096 8.868928 2.546649 16 C 5.508872 4.202362 4.384169 12.882459 2.574553 17 C 5.474627 3.648191 4.514179 12.164893 2.548105 18 C 1.379164 6.025053 7.798689 6.864970 4.409797 19 C 6.841743 5.097190 4.855274 14.181148 3.864371 20 C 6.814170 4.638011 4.972145 13.521378 3.842374 21 C 6.045344 2.199915 1.323248 12.291740 3.533652 22 C 2.313953 6.501219 7.981545 7.766924 4.790910 23 C 7.380047 5.253971 5.111456 14.447244 4.328620 24 C 2.457777 6.734949 8.664352 5.389479 5.513603 25 C 6.438961 1.321936 1.355270 11.794894 4.084964 26 C 3.735784 7.970143 9.815289 4.831764 6.816740 27 C 2.840070 6.456554 8.560058 4.832805 5.542917 28 C 4.873353 8.815497 10.740542 3.509203 7.909225 29 C 4.222730 7.469041 9.602383 3.510193 6.836684 30 C 5.068972 8.593111 10.644443 2.595228 7.918892 31 C 6.470233 9.723368 11.790356 1.159907 9.240169 32 H 3.327752 4.961737 5.978098 10.939366 2.141034 33 H 2.958293 2.719629 4.199305 9.358075 2.164171 34 H 3.984489 3.304806 3.917192 10.987701 2.197615 35 H 2.806596 5.333236 7.109629 9.343511 2.828949 36 H 4.067806 5.511716 6.830697 11.088618 2.770946 37 H 3.275216 6.411638 7.883541 10.193980 3.500335 38 H 3.767284 1.994488 4.084699 9.645617 1.934834 39 H 5.244917 3.546447 4.833605 11.460786 2.712246 40 H 7.577528 5.918611 5.380289 15.024168 4.726070 41 H 7.553713 5.223292 5.576266 13.927951 4.711129 42 H 6.370307 3.227705 2.152409 12.887422 3.924277 43 H 3.356420 7.349167 8.728561 7.731815 5.807133 44 H 7.161150 2.101088 2.150113 11.994278 4.924060 45 H 4.090987 8.427721 10.126032 5.633786 7.124795 46 H 2.470230 5.641711 7.811951 5.650902 4.739312 47 H 5.836336 9.796661 11.662124 3.491277 8.897571 48 H 4.855127 7.553016 9.740950 3.492708 7.149221 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526493 2.528505 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494991 0.000000 16 C 3.168590 3.087739 1.393788 3.843070 4.491973 17 C 3.564828 3.640089 1.394835 3.625712 4.911126 18 C 3.672512 4.406955 5.888874 4.292919 2.217589 19 C 4.448667 4.387790 2.448884 4.865581 5.831364 20 C 4.742553 4.799640 2.438428 4.687732 6.166938 21 C 4.829153 2.528577 3.455774 6.032745 5.411968 22 C 3.915522 4.547886 6.180635 4.770639 2.436396 23 C 5.075028 5.074521 2.792690 5.195456 6.528467 24 C 4.940211 5.517352 7.019189 5.351665 3.585572 25 C 5.612382 3.474718 4.082232 6.531050 6.171323 26 C 6.159803 6.697123 8.324838 6.588081 4.722599 27 C 5.223608 5.702484 7.005794 5.439324 4.124997 28 C 7.353193 7.809776 9.421973 7.673056 5.972283 29 C 6.584912 6.972240 8.273917 6.707075 5.509741 30 C 7.536858 7.930484 9.400807 7.725790 6.302171 31 C 8.917549 9.253798 10.702371 9.039741 7.719360 32 H 1.093468 2.822020 2.633794 2.149959 2.110414 33 H 2.842458 1.091674 3.462272 4.182335 2.623356 34 H 2.745628 1.089025 2.864088 4.224504 3.068262 35 H 2.166967 4.188975 3.543380 1.090504 2.754198 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726416 38 H 3.224087 2.423406 2.714986 3.778770 3.754278 39 H 3.750658 3.881726 2.129997 3.627307 4.936290 40 H 5.162449 5.067565 3.424270 5.647785 6.474509 41 H 5.623026 5.708147 3.422477 5.388874 7.022417 42 H 4.986650 2.864444 3.751613 6.271706 5.565994 43 H 4.950511 5.418644 7.180135 5.814034 3.496090 44 H 6.467821 4.457815 4.880314 7.254516 7.021395 45 H 6.338981 6.915989 8.606229 6.862041 4.846487 46 H 4.579275 5.054820 6.143960 4.723274 3.723816 47 H 8.289081 8.736014 10.413638 8.629514 6.866352 48 H 7.051661 7.371436 8.509362 7.060997 6.142746 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795506 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507475 4.150150 6.834357 4.228064 4.783235 22 C 6.653982 7.279237 1.367493 8.009144 8.549076 23 C 2.365001 2.384211 8.634189 1.386008 1.384998 24 C 7.898625 7.768196 1.475716 9.252272 9.141079 25 C 4.679824 4.176708 7.309235 5.291840 4.839203 26 C 9.122447 9.132784 2.510164 10.487816 10.500063 27 C 8.070568 7.526639 2.483628 9.377294 8.904942 28 C 10.311118 10.121027 3.780563 11.669253 11.501246 29 C 9.388978 8.691875 3.763269 10.677529 10.058588 30 C 10.432032 9.925700 4.269777 11.757004 11.303126 31 C 11.779569 11.144958 5.705075 13.089551 12.511955 32 H 2.752655 3.847541 4.310250 3.981533 4.817577 33 H 4.137883 4.472834 3.614591 5.461301 5.724953 34 H 2.924109 4.162133 4.691566 4.203928 5.160124 35 H 4.569067 3.833386 4.108224 5.591178 4.990706 36 H 3.382814 3.002425 5.356055 4.169236 3.852660 37 H 4.562526 4.628521 4.322249 5.530364 5.582855 38 H 3.997697 2.875666 4.910827 5.046251 4.189736 39 H 3.350407 1.082991 6.585575 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839015 2.163343 8.900940 3.399592 1.083106 42 H 3.408184 4.635767 7.084793 4.055943 5.149435 43 H 7.571036 8.316333 2.212136 8.915891 9.573269 44 H 5.564363 4.715894 8.036189 6.059617 5.269582 45 H 9.261017 9.534270 2.740453 10.626898 10.874315 46 H 7.292829 6.555273 2.672249 8.557449 7.925273 47 H 11.250938 11.156306 4.655165 12.616703 12.534232 48 H 9.713937 8.762325 4.630496 10.948684 10.096787 21 22 23 24 25 21 C 0.000000 22 C 6.883680 0.000000 23 C 4.794004 8.842631 0.000000 24 C 7.836922 2.538234 9.782021 0.000000 25 C 2.090758 7.714215 5.337671 8.011784 0.000000 26 C 8.962216 3.032473 11.089387 1.400409 9.214432 27 C 7.904794 3.763389 9.719270 1.400180 7.717725 28 C 9.991593 4.412567 12.187468 2.421603 10.032130 29 C 9.051596 4.946516 10.949353 2.421762 8.671685 30 C 10.032911 5.208663 12.125526 2.794252 9.787055 31 C 11.264340 6.620026 13.397106 4.229573 10.866849 32 H 4.832403 4.221652 4.844498 5.693784 5.970321 33 H 3.239829 3.839497 6.111254 4.610116 3.884117 34 H 2.644985 4.512837 5.148834 5.949104 4.135965 35 H 6.342229 4.879204 5.738592 4.915902 6.512689 36 H 6.020584 5.792052 4.340018 6.411941 6.495239 37 H 6.910552 4.657986 5.956826 5.393550 7.551837 38 H 3.706192 5.655041 5.089522 5.584790 3.186867 39 H 4.601338 7.259721 3.369525 7.387644 4.190747 40 H 4.716444 8.514388 2.161245 9.971979 6.020294 41 H 5.589509 9.419014 2.144021 9.810769 5.315676 42 H 1.080335 6.930123 4.875681 8.206698 3.150129 43 H 7.622400 1.079864 9.812704 2.942941 8.518515 44 H 3.134926 8.552221 5.900749 8.602931 1.080376 45 H 9.178675 2.745585 11.343457 2.162022 9.655669 46 H 7.215259 4.024579 8.804372 2.146265 6.909316 47 H 10.891884 5.076199 13.183336 3.404404 10.994659 48 H 9.318803 5.884790 11.090345 3.404816 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804431 6.147612 8.073922 7.526064 8.390386 33 H 5.750896 4.818748 6.824256 6.056671 6.956157 34 H 7.015424 6.353400 8.221971 7.663015 8.508045 35 H 6.210135 4.757959 7.160886 5.938393 7.045206 36 H 7.669182 6.419509 8.737463 7.657873 8.733885 37 H 6.493486 5.652960 7.607478 6.899603 7.785980 38 H 6.944160 5.172062 7.784624 6.247470 7.483201 39 H 8.780643 6.968205 9.661171 8.040814 9.333613 40 H 11.149559 10.204530 12.379714 11.532000 12.556106 41 H 11.192487 9.447366 12.120987 10.522453 11.817586 42 H 9.263711 8.440777 10.375444 9.645351 10.549597 43 H 2.930450 4.299405 4.259051 5.300289 5.283866 44 H 9.809195 8.158427 10.519550 8.993161 10.147620 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270188 3.313872 0.000000 34 H 9.872148 2.594745 1.778499 0.000000 35 H 8.294542 3.058488 4.278978 4.728826 0.000000 36 H 10.021394 2.493457 4.742653 4.532187 1.775994 37 H 9.104909 2.475121 4.897097 4.856678 1.774472 38 H 8.649740 4.034890 2.569637 3.478563 3.478441 39 H 10.483947 4.302107 4.508542 4.618764 3.515523 40 H 13.915343 4.512837 6.141359 4.679005 6.467917 41 H 12.962906 5.792894 6.572440 6.160334 5.545473 42 H 11.829368 4.755471 3.633466 2.541231 6.740819 43 H 6.623973 5.157247 4.670293 5.287182 5.937314 44 H 11.132120 6.907467 4.774192 5.187606 7.119979 45 H 4.583852 6.829558 6.007288 7.069202 6.643087 46 H 4.598123 5.586622 4.273103 5.818241 3.955028 47 H 2.675286 8.948471 7.739545 9.080455 8.161403 48 H 2.675750 8.057731 6.506939 8.166075 6.183229 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977588 4.813990 0.000000 39 H 3.143463 4.684457 2.397752 0.000000 40 H 4.979147 6.186090 6.023268 4.948233 0.000000 41 H 4.515228 6.282293 4.737428 2.494679 4.297680 42 H 6.246850 7.042608 4.523122 5.258037 4.312497 43 H 6.830875 5.624825 6.643484 8.317687 9.353751 44 H 7.182746 8.308142 3.710950 4.566105 6.818837 45 H 7.950107 6.656896 7.497078 9.292685 11.200924 46 H 5.626357 5.096738 4.213094 5.940930 9.436949 47 H 9.706065 8.494128 8.831139 10.722194 13.289957 48 H 7.927383 7.346619 6.302257 8.005895 11.860408 41 42 43 44 45 41 H 0.000000 42 H 6.046240 0.000000 43 H 10.462225 7.600849 0.000000 44 H 5.546862 4.165933 9.359491 0.000000 45 H 11.636217 9.358162 2.296385 10.332096 0.000000 46 H 8.423851 7.820430 4.765303 7.320143 4.294492 47 H 13.174197 11.229173 4.716393 11.492218 2.455404 48 H 10.457896 10.006251 6.316225 8.898977 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833523 0.0627589 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2700947024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2279666427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2802 2463. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000462 -0.000002995 -0.000002093 2 9 0.000000326 -0.000002021 -0.000000361 3 9 -0.000000187 0.000001752 0.000000348 4 8 -0.000000184 0.000001304 0.000000663 5 7 0.000000874 -0.000000792 0.000003073 6 7 -0.000000021 -0.000000223 -0.000001478 7 7 -0.000000399 0.000000445 0.000003962 8 7 0.000000024 -0.000000477 0.000004880 9 7 -0.000000268 0.000001838 -0.000000357 10 6 0.000000059 0.000000208 0.000000071 11 6 0.000000099 -0.000000477 -0.000001545 12 6 0.000000008 -0.000001132 0.000001366 13 6 0.000000017 0.000000580 -0.000000006 14 6 -0.000000208 0.000001155 -0.000002805 15 6 0.000000015 -0.000001000 -0.000001623 16 6 -0.000000033 -0.000000704 -0.000000050 17 6 -0.000000344 0.000002229 0.000000498 18 6 0.000000147 -0.000001211 -0.000001539 19 6 0.000000143 -0.000000175 0.000000057 20 6 -0.000000420 0.000002548 0.000000561 21 6 0.000000277 -0.000001562 0.000003456 22 6 0.000000540 -0.000003354 -0.000002041 23 6 -0.000000337 0.000001455 0.000000088 24 6 -0.000000005 -0.000000735 -0.000001375 25 6 0.000000009 0.000000564 0.000005032 26 6 0.000000294 -0.000001339 -0.000001607 27 6 -0.000000056 0.000000550 -0.000000868 28 6 0.000000268 -0.000001015 -0.000001620 29 6 -0.000000262 0.000001586 -0.000000401 30 6 -0.000000139 0.000000613 -0.000000750 31 6 -0.000000348 0.000001159 -0.000000495 32 1 0.000000201 -0.000001319 -0.000002024 33 1 0.000000184 -0.000001320 0.000001410 34 1 0.000000462 -0.000002347 0.000000970 35 1 -0.000000341 0.000001973 -0.000002508 36 1 -0.000000296 0.000001577 -0.000002810 37 1 -0.000000173 0.000000641 -0.000004030 38 1 -0.000000342 0.000001561 0.000001705 39 1 -0.000000486 0.000003025 0.000000651 40 1 0.000000125 -0.000001094 -0.000000257 41 1 -0.000000576 0.000003770 0.000000751 42 1 0.000000508 -0.000002639 0.000003475 43 1 0.000000630 -0.000003981 -0.000002008 44 1 -0.000000159 0.000001450 0.000005940 45 1 0.000000409 -0.000002763 -0.000002237 46 1 -0.000000246 0.000001602 -0.000000342 47 1 0.000000187 -0.000001633 -0.000001837 48 1 -0.000000441 0.000002726 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001630 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 0.000000088 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= 2.86D-11 DEPred=-3.79D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.19941793D-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= 3.08488924D-03 Quartic linear search produced a step of -0.78657. Iteration 1 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 -0.00000 0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 -0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 -0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 0.00000 0.00000 1.87548 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 -0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 -0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 0.00000 2.12127 A64 2.08434 0.00000 -0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 0.00000 2.10162 A71 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 0.00000 0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.13982 -0.00000 -0.00001 -0.00001 -0.00002 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00001 0.00001 3.12245 D5 -2.84101 -0.00000 -0.00000 -0.00002 -0.00002 -2.84104 D6 -0.75539 0.00000 -0.00000 -0.00002 -0.00002 -0.75542 D7 1.35834 0.00000 -0.00000 -0.00002 -0.00002 1.35832 D8 3.03715 -0.00000 -0.00000 -0.00002 -0.00002 3.03713 D9 0.01015 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 0.00000 -0.00000 0.00001 0.00000 -1.02876 D11 1.05700 0.00000 -0.00000 0.00000 0.00000 1.05701 D12 3.12069 0.00000 -0.00000 0.00000 0.00000 3.12069 D13 1.97176 -0.00000 -0.00001 -0.00002 -0.00003 1.97173 D14 -2.22566 -0.00000 -0.00001 -0.00002 -0.00003 -2.22569 D15 -0.16197 -0.00000 -0.00001 -0.00002 -0.00003 -0.16200 D16 -0.01635 -0.00000 -0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02864 0.00000 0.00000 0.00002 0.00003 -3.02862 D19 0.11913 0.00000 0.00001 0.00002 0.00003 0.11916 D20 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13879 0.00000 0.00001 0.00001 0.00002 -3.13877 D22 0.00196 0.00000 0.00000 -0.00000 0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12646 D24 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 -0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00001 0.00001 -0.91780 D31 1.25300 0.00000 0.00000 0.00001 0.00001 1.25301 D32 -2.98441 0.00000 0.00001 0.00001 0.00001 -2.98440 D33 -2.98850 0.00000 0.00000 0.00001 0.00001 -2.98849 D34 -0.81769 -0.00000 0.00000 0.00001 0.00001 -0.81768 D35 1.22809 0.00000 0.00001 0.00001 0.00001 1.22810 D36 1.17814 -0.00000 0.00000 0.00000 0.00001 1.17815 D37 -2.93424 -0.00000 0.00000 0.00001 0.00001 -2.93423 D38 -0.88846 0.00000 0.00000 0.00001 0.00001 -0.88845 D39 1.23164 0.00000 0.00000 0.00001 0.00002 1.23165 D40 -0.85245 0.00000 0.00000 0.00001 0.00002 -0.85243 D41 -2.95949 0.00000 0.00000 0.00002 0.00002 -2.95948 D42 -2.99693 -0.00000 0.00000 0.00002 0.00002 -2.99691 D43 1.20217 0.00000 0.00000 0.00002 0.00002 1.20218 D44 -0.90488 0.00000 0.00000 0.00002 0.00002 -0.90486 D45 -0.88696 -0.00000 0.00000 0.00001 0.00002 -0.88695 D46 -2.97105 0.00000 0.00000 0.00001 0.00002 -2.97104 D47 1.20509 0.00000 0.00000 0.00001 0.00002 1.20511 D48 -3.06856 -0.00000 0.00001 0.00000 0.00001 -3.06856 D49 0.06724 -0.00000 0.00001 0.00000 0.00001 0.06726 D50 1.15202 0.00000 0.00001 -0.00000 0.00001 1.15203 D51 -1.99536 0.00000 0.00001 0.00000 0.00001 -1.99535 D52 -0.96663 -0.00000 0.00001 0.00000 0.00001 -0.96662 D53 2.16918 -0.00000 0.00001 0.00000 0.00001 2.16919 D54 1.11849 0.00000 0.00000 0.00001 0.00001 1.11850 D55 -0.98368 0.00000 0.00000 0.00001 0.00001 -0.98367 D56 -3.07179 0.00000 0.00000 0.00001 0.00001 -3.07178 D57 -1.07166 -0.00000 0.00000 0.00000 0.00001 -1.07165 D58 3.10935 -0.00000 0.00000 0.00000 0.00001 3.10936 D59 1.02125 -0.00000 0.00000 0.00000 0.00001 1.02125 D60 -3.12379 0.00000 0.00000 0.00001 0.00001 -3.12379 D61 1.05722 0.00000 0.00000 0.00001 0.00001 1.05723 D62 -1.03089 0.00000 0.00000 0.00001 0.00001 -1.03088 D63 1.93036 0.00000 0.00002 0.00001 0.00003 1.93039 D64 -1.22092 0.00000 0.00002 -0.00000 0.00001 -1.22091 D65 -2.17151 0.00000 0.00002 0.00001 0.00003 -2.17148 D66 0.96040 -0.00000 0.00001 -0.00000 0.00001 0.96041 D67 -0.10448 0.00000 0.00002 0.00001 0.00003 -0.10445 D68 3.02743 -0.00000 0.00001 -0.00000 0.00001 3.02744 D69 -0.00384 0.00000 0.00000 0.00000 0.00001 -0.00383 D70 3.13146 0.00000 0.00000 0.00001 0.00001 3.13146 D71 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D72 -0.00458 -0.00000 -0.00000 0.00000 0.00000 -0.00458 D73 -3.13342 -0.00000 -0.00000 -0.00000 -0.00001 -3.13343 D74 0.01570 0.00000 0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 0.00000 0.00000 -0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 -0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00322 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00001 -0.00001 -3.12321 D87 3.13046 -0.00000 -0.00000 0.00001 0.00001 3.13047 D88 0.00404 0.00000 -0.00000 0.00001 0.00001 0.00404 D89 -2.92706 -0.00000 -0.00001 -0.00007 -0.00009 -2.92715 D90 0.21620 -0.00000 -0.00001 -0.00008 -0.00009 0.21611 D91 0.22939 -0.00000 -0.00001 -0.00009 -0.00010 0.22929 D92 -2.91053 -0.00000 -0.00001 -0.00009 -0.00010 -2.91063 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13045 D102 0.02449 0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 -0.00000 -0.00000 -0.00001 -0.00001 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00001 -0.00001 -3.11877 D105 3.13255 -0.00000 -0.00000 0.00001 0.00001 3.13256 D106 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D107 -0.00742 -0.00000 -0.00000 0.00000 0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00001 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00001 -0.00519 D110 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00001 3.12327 D112 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 -0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.107892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705570 2.595671 2 9 0 -3.549853 -0.990108 1.769173 3 9 0 -6.992508 -0.954778 -1.395876 4 8 0 -0.814901 0.233611 -1.268222 5 7 0 -2.115217 2.018412 0.699900 6 7 0 1.554680 -1.054344 0.250361 7 7 0 -1.846391 2.725124 -0.422553 8 7 0 -3.654832 3.571677 0.625264 9 7 0 8.629493 0.996597 -1.668668 10 6 0 -1.513362 -0.223569 -0.136432 11 6 0 -0.879280 -1.582868 0.286735 12 6 0 -1.363339 0.816534 1.001543 13 6 0 -2.998600 -0.432820 -0.467604 14 6 0 -0.818252 -2.562402 -0.889789 15 6 0 0.488379 -1.411235 0.896969 16 6 0 -3.943178 -0.800817 0.488951 17 6 0 -3.470808 -0.251718 -1.767521 18 6 0 2.657453 -0.985972 1.075776 19 6 0 -5.286566 -0.982309 0.210852 20 6 0 -4.810225 -0.423496 -2.099736 21 6 0 -3.199278 2.529220 1.301089 22 6 0 2.415497 -1.303223 2.383770 23 6 0 -5.696060 -0.785856 -1.098630 24 6 0 3.952195 -0.574303 0.499658 25 6 0 -2.796636 3.644116 -0.421163 26 6 0 5.150542 -0.725477 1.208361 27 6 0 3.987701 -0.017285 -0.784466 28 6 0 6.355412 -0.321127 0.656553 29 6 0 5.187305 0.388557 -1.347593 30 6 0 6.376836 0.239174 -0.626051 31 6 0 7.622646 0.657826 -1.202969 32 1 0 -1.531813 -1.999876 1.058729 33 1 0 -0.308635 1.079705 1.102011 34 1 0 -1.729286 0.428595 1.951050 35 1 0 -0.158111 -2.178130 -1.668086 36 1 0 -1.813812 -2.713983 -1.313585 37 1 0 -0.436533 -3.528275 -0.550796 38 1 0 -1.009731 1.181080 -1.368053 39 1 0 -2.757260 0.025037 -2.533762 40 1 0 -5.983807 -1.264663 0.989174 41 1 0 -5.164384 -0.280495 -3.113266 42 1 0 -3.607925 2.119664 2.213447 43 1 0 3.100208 -1.310145 3.218772 44 1 0 -2.865177 4.390450 -1.199302 45 1 0 5.151550 -1.173551 2.195770 46 1 0 3.060973 0.095167 -1.334459 47 1 0 7.278853 -0.442893 1.211028 48 1 0 5.206627 0.821553 -2.341251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752893 4.676607 0.000000 4 O 4.601475 4.266523 6.292170 0.000000 5 N 5.072934 3.500389 6.084415 2.958013 0.000000 6 N 2.560173 5.326084 8.704851 3.095131 4.807500 7 N 5.961481 4.637715 6.400903 2.826087 1.353370 8 N 7.157617 4.704193 5.976110 4.774221 2.188291 9 N 9.348762 12.810239 15.745768 9.483622 11.050023 10 C 3.851424 2.892439 5.669383 1.406347 2.467419 11 C 2.834922 3.111422 6.371596 2.391993 3.829812 12 C 3.662663 2.938376 6.369671 2.406744 1.449420 13 C 5.013800 2.370152 4.133453 2.419434 2.855166 14 C 3.921307 4.123570 6.400157 2.821509 5.019271 15 C 1.745436 4.152759 7.837676 3.015312 4.310455 16 C 5.233184 1.352592 3.588132 3.734142 3.366600 17 C 6.249752 3.613817 3.610372 2.745667 3.616530 18 C 2.534641 6.245916 9.961515 4.363364 5.652077 19 C 6.540919 2.333366 2.343623 4.864351 4.393285 20 C 7.397919 4.108290 2.353728 4.133501 4.589548 21 C 5.940813 3.567587 5.813816 4.190040 1.340725 22 C 1.715843 6.005095 10.144836 5.112179 5.864814 23 C 7.495829 3.587787 1.340772 4.989367 4.890916 24 C 3.982048 7.620058 11.114150 5.148138 6.601193 25 C 7.097694 5.180824 6.301209 4.034394 2.089026 26 C 4.706720 8.722466 12.421283 6.529917 7.783232 27 C 4.968619 8.017616 11.037105 4.833420 6.602500 28 C 6.080642 9.989981 13.519650 7.444855 8.787882 29 C 6.287035 9.378320 12.253764 6.004730 7.757286 30 C 6.760106 10.285299 13.444609 7.220352 8.777174 31 C 8.191299 11.677930 14.705116 8.448456 10.014892 32 H 2.775939 2.365766 6.077541 3.304108 4.076243 33 H 3.336602 3.903169 7.419752 2.567135 2.075235 34 H 3.342419 2.315224 6.388829 3.352287 2.059572 35 H 4.387222 4.972933 6.948357 2.531355 5.200825 36 H 4.788410 3.935604 5.469960 3.112586 5.151750 37 H 3.828395 4.638675 7.093508 3.848331 5.928571 38 H 5.213383 4.583499 6.352660 0.972432 2.489910 39 H 6.456337 4.491545 4.493568 2.327628 3.852575 40 H 6.947500 2.570585 2.608059 5.835945 5.082150 41 H 8.350632 5.191191 2.597330 4.752525 5.396538 42 H 5.819458 3.141884 5.825359 4.845637 2.128205 43 H 2.452850 6.813742 11.103341 6.151778 6.680170 44 H 8.044407 6.183125 6.756106 4.635481 3.129852 45 H 4.440701 8.713785 12.665936 7.041156 8.076642 46 H 4.896776 7.383317 10.108345 3.878911 5.884762 47 H 6.781880 10.856880 14.516533 8.491948 9.724599 48 H 7.107958 9.841424 12.363979 6.144580 8.018133 6 7 8 9 10 6 N 0.000000 7 N 5.128789 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611965 10.690405 12.759225 0.000000 10 C 3.201981 2.981202 4.423795 10.330250 0.000000 11 C 2.490948 4.471821 5.864096 10.044601 1.558468 12 C 3.546730 2.429837 3.603240 10.345006 1.548970 13 C 4.651249 3.361879 4.202500 11.777026 1.536031 14 C 3.033972 5.406784 6.925929 10.125859 2.553599 15 C 1.297101 4.929681 6.486096 8.868928 2.546652 16 C 5.508869 4.202334 4.384111 12.882472 2.574553 17 C 5.474631 3.648186 4.514160 12.164923 2.548105 18 C 1.379164 6.025100 7.798722 6.864970 4.409808 19 C 6.841740 5.097162 4.855211 14.181163 3.864370 20 C 6.814173 4.638003 4.972119 13.521410 3.842375 21 C 6.045336 2.199915 1.323248 12.291796 3.533642 22 C 2.313953 6.501286 7.981597 7.766928 4.790929 23 C 7.380047 5.253952 5.111410 14.447268 4.328620 24 C 2.457777 6.735005 8.664398 5.389479 5.513614 25 C 6.438978 1.321936 1.355270 11.795002 4.084954 26 C 3.735791 7.970169 9.815301 4.831763 6.816744 27 C 2.840061 6.456656 8.560157 4.832806 5.542941 28 C 4.873358 8.815536 10.740572 3.509202 7.909232 29 C 4.222723 7.469145 9.602490 3.510194 6.836707 30 C 5.068972 8.593184 10.644516 2.595228 7.918907 31 C 6.470232 9.723447 11.790440 1.159907 9.240184 32 H 3.327751 4.961732 5.978069 10.939364 2.141032 33 H 2.958280 2.719630 4.199315 9.358083 2.164169 34 H 3.984456 3.304807 3.917192 10.987688 2.197617 35 H 2.806597 5.333249 7.109627 9.343494 2.828954 36 H 4.067808 5.511704 6.830667 11.088603 2.770942 37 H 3.275227 6.411642 7.883520 10.193966 3.500335 38 H 3.767306 1.994503 4.084706 9.645675 1.934832 39 H 5.244924 3.546457 4.833605 11.460823 2.712246 40 H 7.577523 5.918580 5.380217 15.024179 4.726070 41 H 7.553717 5.223290 5.576251 13.927989 4.711129 42 H 6.370285 3.227705 2.152409 12.887455 3.924266 43 H 3.356420 7.349251 8.728633 7.731825 5.807157 44 H 7.161176 2.101088 2.150113 11.994415 4.924049 45 H 4.091002 8.427720 10.126008 5.633783 7.124794 46 H 2.470213 5.641850 7.812085 5.650902 4.739347 47 H 5.836344 9.796683 11.662134 3.491276 8.897573 48 H 4.855117 7.553148 9.741090 3.492710 7.149249 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898750 3.870191 2.494990 0.000000 16 C 3.168590 3.087741 1.393788 3.843080 4.491969 17 C 3.564820 3.640097 1.394835 3.625703 4.911125 18 C 3.672513 4.406961 5.888882 4.292913 2.217589 19 C 4.448663 4.387794 2.448883 4.865587 5.831357 20 C 4.742543 4.799649 2.438428 4.687723 6.166935 21 C 4.829138 2.528576 3.455753 6.032731 5.411960 22 C 3.915522 4.547914 6.180645 4.770623 2.436396 23 C 5.075020 5.074529 2.792690 5.195454 6.528461 24 C 4.940211 5.517356 7.019199 5.351660 3.585573 25 C 5.612374 3.474717 4.082200 6.531040 6.171335 26 C 6.159810 6.697105 8.324843 6.588097 4.722604 27 C 5.223602 5.702518 7.005816 5.439292 4.124994 28 C 7.353197 7.809763 9.421981 7.673066 5.972286 29 C 6.584907 6.972270 8.273940 6.707046 5.509739 30 C 7.536858 7.930492 9.400823 7.725780 6.302171 31 C 8.917548 9.253809 10.702389 9.039729 7.719360 32 H 1.093467 2.822024 2.633784 2.149959 2.110413 33 H 2.842465 1.091674 3.462273 4.182334 2.623368 34 H 2.745622 1.089025 2.864102 4.224501 3.068241 35 H 2.166967 4.188974 3.543393 1.090504 2.754194 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019073 1.092491 2.726416 38 H 3.224088 2.423410 2.714974 3.778764 3.754298 39 H 3.750649 3.881735 2.129997 3.627291 4.936291 40 H 5.162448 5.067569 3.424270 5.647794 6.474502 41 H 5.623014 5.708158 3.422477 5.388860 7.022413 42 H 4.986629 2.864442 3.751598 6.271690 5.565974 43 H 4.950510 5.418683 7.180148 5.814014 3.496089 44 H 6.467814 4.457815 4.880279 7.254505 7.021413 45 H 6.338995 6.915952 8.606229 6.862078 4.846498 46 H 4.579264 5.054880 6.143991 4.723219 3.723810 47 H 8.289089 8.735990 10.413642 8.629534 6.866357 48 H 7.051653 7.371482 8.509392 7.060953 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795517 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507435 4.150147 6.834372 4.228028 4.783230 22 C 6.653983 7.279249 1.367493 8.009141 8.549082 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768213 1.475717 9.252275 9.141094 25 C 4.679775 4.176687 7.309284 5.291786 4.839175 26 C 9.122443 9.132797 2.510165 10.487812 10.500075 27 C 8.070585 7.526666 2.483629 9.377310 8.904967 28 C 10.311117 10.121044 3.780564 11.669253 11.501263 29 C 9.388995 8.691905 3.763270 10.677547 10.058617 30 C 10.432041 9.925725 4.269778 11.757014 11.303151 31 C 11.779580 11.144985 5.705076 13.089564 12.511984 32 H 2.752648 3.847525 4.310249 3.981521 4.817558 33 H 4.137886 4.472833 3.614608 5.461306 5.724955 34 H 2.924125 4.162150 4.691544 4.203948 5.160146 35 H 4.569084 3.833394 4.108214 5.591194 4.990714 36 H 3.382830 3.002406 5.356051 4.169247 3.852643 37 H 4.562528 4.628506 4.322244 5.530359 5.582836 38 H 3.997685 2.875654 4.910871 5.046237 4.189724 39 H 3.350407 1.082991 6.585592 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408151 4.635770 7.084789 4.055917 5.149440 43 H 7.571039 8.316348 2.212138 8.915887 9.573277 44 H 5.564309 4.715865 8.036251 6.059554 5.269541 45 H 9.261006 9.534280 2.740455 10.626888 10.874324 46 H 7.292855 6.555306 2.672251 8.557473 7.925303 47 H 11.250932 11.156322 4.655166 12.616698 12.534247 48 H 9.713961 8.762360 4.630497 10.948710 10.096822 21 22 23 24 25 21 C 0.000000 22 C 6.883714 0.000000 23 C 4.793985 8.842631 0.000000 24 C 7.836946 2.538236 9.782029 0.000000 25 C 2.090758 7.714282 5.337627 8.011847 0.000000 26 C 8.962206 3.032466 11.089392 1.400410 9.214463 27 C 7.904865 3.763400 9.719291 1.400180 7.717841 28 C 9.991597 4.412564 12.187477 2.421604 10.032179 29 C 9.051671 4.946526 10.949377 2.421763 8.671808 30 C 10.032953 5.208667 12.125544 2.794253 9.787145 31 C 11.264389 6.620031 13.397127 4.229573 10.866950 32 H 4.832380 4.221648 4.844480 5.693783 5.970302 33 H 3.239837 3.839551 6.111258 4.610125 3.884123 34 H 2.644986 4.512834 5.148857 5.949081 4.135965 35 H 6.342227 4.879186 5.738604 4.915892 6.512694 36 H 6.020566 5.792040 4.340015 6.411935 6.495212 37 H 6.910534 4.657961 5.956812 5.393546 7.551827 38 H 3.706200 5.655097 5.089509 5.584839 3.186876 39 H 4.601347 7.259739 3.369525 7.387667 4.190747 40 H 4.716401 8.514381 2.161245 9.971978 6.020234 41 H 5.589514 9.419021 2.144021 9.810787 5.315658 42 H 1.080335 6.930136 4.875675 8.206701 3.150129 43 H 7.622451 1.079864 9.812704 2.942945 8.518604 44 H 3.134926 8.552300 5.900692 8.603011 1.080376 45 H 9.178633 2.745568 11.343457 2.162023 9.655668 46 H 7.215364 4.024594 8.804399 2.146265 6.909467 47 H 10.891869 5.076192 13.183342 3.404404 10.994689 48 H 9.318906 5.884802 11.090376 3.404817 8.700909 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147607 8.073925 7.526058 8.390385 33 H 5.750879 4.818784 6.824243 6.056700 6.956164 34 H 7.015376 6.353408 8.221931 7.663021 8.508028 35 H 6.210148 4.757919 7.160893 5.938356 7.045192 36 H 7.669197 6.419478 8.737472 7.657843 8.733874 37 H 6.493513 5.652919 7.607496 6.899567 7.785970 38 H 6.944194 5.172135 7.784663 6.247541 7.483256 39 H 8.780665 6.968236 9.661196 8.040849 9.333644 40 H 11.149550 10.204543 12.379709 11.532015 12.556112 41 H 11.192504 9.447393 12.121009 10.522485 11.817616 42 H 9.263680 8.440827 10.375425 9.645404 10.549618 43 H 2.930437 4.299424 4.259046 5.300308 5.283876 44 H 9.809245 8.158562 10.519620 8.993308 10.147734 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270196 3.313889 0.000000 34 H 9.872133 2.594746 1.778499 0.000000 35 H 8.294526 3.058488 4.278970 4.728821 0.000000 36 H 10.021380 2.493460 4.742650 4.532194 1.775994 37 H 9.104896 2.475118 4.897102 4.856672 1.774472 38 H 8.649796 4.034888 2.569635 3.478568 3.478443 39 H 10.483982 4.302091 4.508540 4.618780 3.515524 40 H 13.915351 4.512829 6.141365 4.679025 6.467935 41 H 12.962939 5.792873 6.572442 6.160357 5.545478 42 H 11.829395 4.755442 3.633472 2.541230 6.740812 43 H 6.623983 5.157242 4.670362 5.287188 5.937292 44 H 11.132247 6.907447 4.774199 5.187606 7.119986 45 H 4.583850 6.829570 6.007254 7.069135 6.643122 46 H 4.598123 5.586613 4.273168 5.818275 3.954957 47 H 2.675286 8.948477 7.739520 9.080402 8.161420 48 H 2.675750 8.057723 6.506982 8.166097 6.183176 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977566 4.813989 0.000000 39 H 3.143431 4.684438 2.397743 0.000000 40 H 4.979165 6.186089 6.023255 4.948233 0.000000 41 H 4.515201 6.282269 4.737416 2.494678 4.297680 42 H 6.246834 7.042584 4.523128 5.258050 4.312462 43 H 6.830858 5.624792 6.643551 8.317710 9.353743 44 H 7.182715 8.308133 3.710958 4.566098 6.818767 45 H 7.950143 6.656953 7.497099 9.292704 11.200908 46 H 5.626303 5.096667 4.213190 5.940966 9.436972 47 H 9.706084 8.494162 8.831170 10.722218 13.289946 48 H 7.927337 7.346563 6.302339 8.005934 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046254 0.000000 43 H 10.462235 7.600876 0.000000 44 H 5.546831 4.165933 9.359593 0.000000 45 H 11.636232 9.358097 2.296344 10.332111 0.000000 46 H 8.423881 7.820513 4.765329 7.320312 4.294493 47 H 13.174218 11.229135 4.716380 11.492268 2.455401 48 H 10.457934 10.006332 6.316248 8.899162 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833540 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693128382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271847230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000004 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003056 -0.000002106 2 9 0.000000306 -0.000002061 -0.000000384 3 9 -0.000000396 0.000001823 0.000000264 4 8 -0.000000126 0.000001596 0.000000412 5 7 -0.000000151 -0.000000903 0.000002709 6 7 0.000000089 -0.000000633 -0.000001411 7 7 0.000000091 0.000000469 0.000003688 8 7 0.000000337 -0.000000543 0.000005091 9 7 -0.000000294 0.000001830 -0.000000378 10 6 -0.000000134 0.000000220 0.000000378 11 6 -0.000000063 -0.000000118 -0.000001598 12 6 0.000000284 -0.000001222 0.000001345 13 6 -0.000000150 0.000000496 0.000000314 14 6 -0.000000237 0.000001146 -0.000002811 15 6 0.000000237 -0.000001246 -0.000001782 16 6 0.000000264 -0.000000546 -0.000000109 17 6 -0.000000436 0.000002192 0.000000359 18 6 0.000000269 -0.000001367 -0.000001562 19 6 -0.000000231 -0.000000171 -0.000000236 20 6 -0.000000391 0.000002586 0.000000504 21 6 0.000000459 -0.000001682 0.000003932 22 6 0.000000415 -0.000002786 -0.000001891 23 6 -0.000000008 0.000001297 0.000000438 24 6 0.000000061 -0.000000686 -0.000001379 25 6 -0.000000039 0.000000456 0.000004974 26 6 0.000000230 -0.000001683 -0.000001841 27 6 -0.000000196 0.000000913 -0.000000524 28 6 0.000000100 -0.000000849 -0.000001581 29 6 -0.000000141 0.000001424 -0.000000348 30 6 -0.000000060 0.000000601 -0.000000826 31 6 -0.000000250 0.000001262 -0.000000551 32 1 0.000000214 -0.000001408 -0.000001972 33 1 0.000000232 -0.000001388 0.000001481 34 1 0.000000330 -0.000002319 0.000000951 35 1 -0.000000350 0.000001985 -0.000002481 36 1 -0.000000303 0.000001558 -0.000002773 37 1 -0.000000134 0.000000645 -0.000004027 38 1 -0.000000113 0.000001639 0.000001723 39 1 -0.000000487 0.000003070 0.000000693 40 1 0.000000234 -0.000001099 -0.000000241 41 1 -0.000000607 0.000003806 0.000000798 42 1 0.000000366 -0.000002614 0.000003326 43 1 0.000000575 -0.000003882 -0.000002085 44 1 -0.000000145 0.000001458 0.000005901 45 1 0.000000408 -0.000002760 -0.000002288 46 1 -0.000000266 0.000001482 -0.000000367 47 1 0.000000224 -0.000001604 -0.000001830 48 1 -0.000000427 0.000002669 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000001627 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 0.000000072 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= 1.36D-11 DEPred=-5.11D-11 R=-2.67D-01 Trust test=-2.67D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.13224584D-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= 3.08488903D-03 Quartic linear search produced a step of -0.58310. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 -0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 0.00000 0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87548 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 0.00000 1.91042 A14 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 0.00000 1.89976 A25 1.94852 0.00000 -0.00000 0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 -0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 A41 2.15869 0.00000 -0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 -0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -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 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.432781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705545 2.595685 2 9 0 -3.549862 -0.990127 1.769171 3 9 0 -6.992508 -0.954771 -1.395888 4 8 0 -0.814895 0.233594 -1.268212 5 7 0 -2.115211 2.018406 0.699891 6 7 0 1.554678 -1.054366 0.250363 7 7 0 -1.846365 2.725112 -0.422561 8 7 0 -3.654796 3.571701 0.625245 9 7 0 8.629474 0.996631 -1.668674 10 6 0 -1.513364 -0.223582 -0.136424 11 6 0 -0.879283 -1.582880 0.286747 12 6 0 -1.363347 0.816523 1.001549 13 6 0 -2.998600 -0.432832 -0.467602 14 6 0 -0.818257 -2.562418 -0.889774 15 6 0 0.488377 -1.411244 0.896978 16 6 0 -3.943182 -0.800830 0.488948 17 6 0 -3.470804 -0.251723 -1.767520 18 6 0 2.657450 -0.985974 1.075778 19 6 0 -5.286570 -0.982316 0.210844 20 6 0 -4.810221 -0.423495 -2.099739 21 6 0 -3.199265 2.529236 1.301075 22 6 0 2.415494 -1.303200 2.383778 23 6 0 -5.696059 -0.785856 -1.098637 24 6 0 3.952190 -0.574305 0.499656 25 6 0 -2.796594 3.644122 -0.421178 26 6 0 5.150544 -0.725515 1.208338 27 6 0 3.987685 -0.017247 -0.784451 28 6 0 6.355410 -0.321156 0.656530 29 6 0 5.187286 0.388603 -1.347580 30 6 0 6.376824 0.239188 -0.626055 31 6 0 7.622630 0.657850 -1.202974 32 1 0 -1.531814 -1.999887 1.058744 33 1 0 -0.308643 1.079687 1.102030 34 1 0 -1.729310 0.428591 1.951052 35 1 0 -0.158123 -2.178144 -1.668076 36 1 0 -1.813819 -2.714004 -1.313563 37 1 0 -0.436531 -3.528288 -0.550780 38 1 0 -1.009715 1.181065 -1.368042 39 1 0 -2.757253 0.025034 -2.533758 40 1 0 -5.983814 -1.264671 0.989164 41 1 0 -5.164376 -0.280488 -3.113269 42 1 0 -3.607926 2.119690 2.213430 43 1 0 3.100205 -1.310098 3.218781 44 1 0 -2.865116 4.390454 -1.199319 45 1 0 5.151559 -1.173623 2.195732 46 1 0 3.060952 0.095231 -1.334429 47 1 0 7.278858 -0.442948 1.210989 48 1 0 5.206600 0.821631 -2.341223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601459 4.266524 6.292171 0.000000 5 N 5.072915 3.500408 6.084414 2.958007 0.000000 6 N 2.560173 5.326090 8.704853 3.095123 4.807504 7 N 5.961452 4.637736 6.400913 2.826079 1.353370 8 N 7.157602 4.704238 5.976140 4.774220 2.188291 9 N 9.348760 12.810239 15.745752 9.483602 11.049994 10 C 3.851414 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371602 2.391991 3.829814 12 C 3.662646 2.938380 6.369665 2.406745 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855169 14 C 3.921317 4.123560 6.400160 2.821508 5.019270 15 C 1.745436 4.152763 7.837681 3.015304 4.310454 16 C 5.233186 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616523 18 C 2.534640 6.245922 9.961516 4.363349 5.652069 19 C 6.540926 2.333366 2.343623 4.864352 4.393293 20 C 7.397921 4.108290 2.353728 4.133501 4.589542 21 C 5.940803 3.567626 5.813829 4.190039 1.340725 22 C 1.715843 6.005101 10.144840 5.112160 5.864796 23 C 7.495835 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620063 11.114147 5.148122 6.601182 25 C 7.097669 5.180860 6.301236 4.034389 2.089026 26 C 4.706722 8.722478 12.421282 6.529904 7.783239 27 C 4.968615 8.017612 11.037094 4.833396 6.602461 28 C 6.080643 9.989991 13.519645 7.444841 8.787881 29 C 6.287031 9.378315 12.253750 6.004707 7.757246 30 C 6.760104 10.285301 13.444598 7.220334 8.777153 31 C 8.191297 11.677930 14.705102 8.448437 10.014867 32 H 2.775942 2.365764 6.077554 3.304109 4.076250 33 H 3.336566 3.903167 7.419749 2.567141 2.075234 34 H 3.342419 2.315222 6.388814 3.352288 2.059572 35 H 4.387232 4.972921 6.948349 2.531347 5.200817 36 H 4.788417 3.935587 5.469963 3.112594 5.151752 37 H 3.828411 4.638670 7.093520 3.848327 5.928571 38 H 5.213358 4.583506 6.352667 0.972432 2.489901 39 H 6.456333 4.491545 4.493568 2.327629 3.852562 40 H 6.947508 2.570584 2.608060 5.835946 5.082161 41 H 8.350635 5.191191 2.597330 4.752526 5.396528 42 H 5.819459 3.141927 5.825366 4.845639 2.128205 43 H 2.452852 6.813747 11.103346 6.151756 6.680143 44 H 8.044379 6.183160 6.756141 4.635477 3.129852 45 H 4.440705 8.713803 12.665938 7.041146 8.076666 46 H 4.896769 7.383305 10.108330 3.878881 5.884702 47 H 6.781882 10.856894 14.516530 8.491936 9.724608 48 H 7.107953 9.841414 12.363960 6.144554 8.018077 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611966 10.690353 12.759166 0.000000 10 C 3.201982 2.981201 4.423804 10.330240 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546742 2.429837 3.603241 10.344999 1.548969 13 C 4.651250 3.361887 4.202522 11.777013 1.536031 14 C 3.033967 5.406779 6.925940 10.125865 2.553598 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508872 4.202351 4.384150 12.882464 2.574553 17 C 5.474629 3.648186 4.514172 12.164904 2.548105 18 C 1.379164 6.025075 7.798707 6.864970 4.409803 19 C 6.841742 5.097179 4.855253 14.181153 3.864371 20 C 6.814171 4.638005 4.972136 13.521390 3.842375 21 C 6.045344 2.199915 1.323249 12.291760 3.533649 22 C 2.313953 6.501252 7.981573 7.766925 4.790920 23 C 7.380047 5.253962 5.111441 14.447252 4.328620 24 C 2.457777 6.734974 8.664374 5.389479 5.513609 25 C 6.438969 1.321936 1.355270 11.794934 4.084960 26 C 3.735787 7.970156 9.815297 4.831764 6.816743 27 C 2.840066 6.456596 8.560099 4.832805 5.542928 28 C 4.873356 8.815515 10.740556 3.509202 7.909229 29 C 4.222727 7.469082 9.602425 3.510193 6.836694 30 C 5.068972 8.593141 10.644472 2.595228 7.918899 31 C 6.470233 9.723399 11.790388 1.159907 9.240175 32 H 3.327751 4.961736 5.978091 10.939365 2.141034 33 H 2.958291 2.719630 4.199309 9.358078 2.164170 34 H 3.984480 3.304807 3.917193 10.987697 2.197616 35 H 2.806595 5.333235 7.109625 9.343503 2.828948 36 H 4.067806 5.511708 6.830685 11.088611 2.770944 37 H 3.275216 6.411636 7.883534 10.193970 3.500334 38 H 3.767293 1.994492 4.084701 9.645639 1.934833 39 H 5.244920 3.546447 4.833604 11.460799 2.712246 40 H 7.577527 5.918599 5.380265 15.024173 4.726070 41 H 7.553715 5.223288 5.576260 13.927964 4.711129 42 H 6.370302 3.227705 2.152409 12.887433 3.924274 43 H 3.356420 7.349207 8.728599 7.731819 5.807145 44 H 7.161161 2.101089 2.150113 11.994329 4.924055 45 H 4.090994 8.427724 10.126027 5.633785 7.124796 46 H 2.470222 5.641767 7.812005 5.650901 4.739327 47 H 5.836340 9.796672 11.662130 3.491277 8.897573 48 H 4.855123 7.553067 9.741003 3.492709 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843074 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406962 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865584 5.831362 20 C 4.742549 4.799643 2.438428 4.687727 6.166937 21 C 4.829149 2.528576 3.455768 6.032740 5.411967 22 C 3.915522 4.547903 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195455 6.528465 24 C 4.940211 5.517357 7.019194 5.351661 3.585572 25 C 5.612378 3.474718 4.082220 6.531043 6.171328 26 C 6.159806 6.697120 8.324841 6.588086 4.722601 27 C 5.223605 5.702500 7.005803 5.439308 4.124995 28 C 7.353195 7.809774 9.421977 7.673058 5.972285 29 C 6.584910 6.972253 8.273926 6.707061 5.509740 30 C 7.536858 7.930489 9.400813 7.725784 6.302171 31 C 8.917548 9.253804 10.702378 9.039735 7.719359 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182334 2.623361 34 H 2.745628 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714981 3.778764 3.754286 39 H 3.750655 3.881729 2.129997 3.627299 4.936290 40 H 5.162449 5.067567 3.424270 5.647789 6.474507 41 H 5.623021 5.708151 3.422477 5.388867 7.022415 42 H 4.986645 2.864443 3.751611 6.271703 5.565990 43 H 4.950511 5.418665 7.180142 5.814024 3.496090 44 H 6.467817 4.457815 4.880299 7.254507 7.021402 45 H 6.338988 6.915978 8.606231 6.862055 4.846492 46 H 4.579270 5.054847 6.143973 4.723248 3.723813 47 H 8.289085 8.736008 10.413640 8.629521 6.866354 48 H 7.051657 7.371455 8.509374 7.060977 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795511 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150150 6.834368 4.228054 4.783235 22 C 6.653985 7.279244 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898628 7.768204 1.475717 9.252274 9.141086 25 C 4.679807 4.176698 7.309258 5.291820 4.839191 26 C 9.122447 9.132790 2.510165 10.487816 10.500068 27 C 8.070576 7.526650 2.483628 9.377301 8.904952 28 C 10.311119 10.121034 3.780564 11.669254 11.501253 29 C 9.388985 8.691887 3.763270 10.677536 10.058599 30 C 10.432037 9.925710 4.269777 11.757008 11.303136 31 C 11.779574 11.144968 5.705075 13.089556 12.511966 32 H 2.752653 3.847536 4.310249 3.981530 4.817570 33 H 4.137885 4.472833 3.614603 5.461303 5.724954 34 H 2.924115 4.162139 4.691563 4.203936 5.160133 35 H 4.569072 3.833386 4.108218 5.591183 4.990706 36 H 3.382820 3.002417 5.356052 4.169241 3.852653 37 H 4.562528 4.628515 4.322242 5.530364 5.582847 38 H 3.997693 2.875660 4.910847 5.046245 4.189730 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408178 4.635771 7.084796 4.055939 5.149441 43 H 7.571040 8.316341 2.212137 8.915892 9.573274 44 H 5.564343 4.715879 8.036217 6.059593 5.269563 45 H 9.261015 9.534276 2.740454 10.626896 10.874320 46 H 7.292840 6.555286 2.672250 8.557459 7.925285 47 H 11.250938 11.156313 4.655165 12.616703 12.534238 48 H 9.713946 8.762338 4.630497 10.948694 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836935 2.538235 9.782025 0.000000 25 C 2.090758 7.714248 5.337654 8.011812 0.000000 26 C 8.962216 3.032470 11.089390 1.400410 9.214447 27 C 7.904824 3.763394 9.719279 1.400180 7.717773 28 C 9.991597 4.412566 12.187472 2.421603 10.032151 29 C 9.051626 4.946520 10.949363 2.421763 8.671733 30 C 10.032928 5.208664 12.125533 2.794252 9.787090 31 C 11.264358 6.620028 13.397114 4.229573 10.866888 32 H 4.832399 4.221651 4.844492 5.693783 5.970316 33 H 3.239832 3.839524 6.111256 4.610124 3.884120 34 H 2.644986 4.512843 5.148843 5.949100 4.135965 35 H 6.342226 4.879196 5.738595 4.915896 6.512685 36 H 6.020578 5.792045 4.340016 6.411937 6.495226 37 H 6.910547 4.657971 5.956821 5.393543 7.551831 38 H 3.706195 5.655067 5.089517 5.584812 3.186869 39 H 4.601341 7.259730 3.369525 7.387654 4.190744 40 H 4.716432 8.514388 2.161245 9.971980 6.020273 41 H 5.589512 9.419018 2.144021 9.810777 5.315667 42 H 1.080335 6.930135 4.875684 8.206703 3.150129 43 H 7.622429 1.079864 9.812706 2.942943 8.518558 44 H 3.134926 8.552258 5.900726 8.602965 1.080376 45 H 9.178663 2.745579 11.343459 2.162023 9.655672 46 H 7.215302 4.024585 8.804382 2.146265 6.909377 47 H 10.891880 5.076196 13.183339 3.404404 10.994673 48 H 9.318842 5.884795 11.090357 3.404816 8.700812 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526061 8.390385 33 H 5.750893 4.818766 6.824254 6.056684 6.956162 34 H 7.015410 6.353407 8.221959 7.663020 8.508041 35 H 6.210139 4.757940 7.160888 5.938376 7.045199 36 H 7.669187 6.419495 8.737465 7.657859 8.733879 37 H 6.493492 5.652938 7.607481 6.899584 7.785971 38 H 6.944175 5.172092 7.784641 6.247499 7.483224 39 H 8.780652 6.968217 9.661181 8.040828 9.333625 40 H 11.149558 10.204536 12.379714 11.532006 12.556110 41 H 11.192494 9.447376 12.120995 10.522465 11.817597 42 H 9.263702 8.440799 10.375439 9.645372 10.549606 43 H 2.930444 4.299413 4.259049 5.300297 5.283870 44 H 9.809218 8.158482 10.519580 8.993218 10.147665 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270192 3.313880 0.000000 34 H 9.872144 2.594749 1.778499 0.000000 35 H 8.294534 3.058488 4.278973 4.728825 0.000000 36 H 10.021387 2.493457 4.742651 4.532191 1.775994 37 H 9.104899 2.475120 4.897098 4.856679 1.774472 38 H 8.649762 4.034890 2.569637 3.478565 3.478436 39 H 10.483960 4.302101 4.508541 4.618770 3.515520 40 H 13.915347 4.512835 6.141361 4.679013 6.467923 41 H 12.962918 5.792887 6.572441 6.160342 5.545472 42 H 11.829378 4.755466 3.633467 2.541231 6.740817 43 H 6.623976 5.157245 4.670327 5.287192 5.937304 44 H 11.132168 6.907461 4.774196 5.187606 7.119974 45 H 4.583851 6.829563 6.007278 7.069181 6.643101 46 H 4.598123 5.586618 4.273132 5.818258 3.954996 47 H 2.675286 8.948474 7.739538 9.080438 8.161409 48 H 2.675750 8.057727 6.506957 8.166086 6.183206 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143450 4.684448 2.397747 0.000000 40 H 4.979154 6.186092 6.023263 4.948233 0.000000 41 H 4.515216 6.282283 4.737422 2.494678 4.297680 42 H 6.246848 7.042603 4.523125 5.258044 4.312490 43 H 6.830866 5.624808 6.643514 8.317698 9.353751 44 H 7.182730 8.308135 3.710951 4.566098 6.818811 45 H 7.950120 6.656916 7.497089 9.292694 11.200920 46 H 5.626333 5.096703 4.213133 5.940944 9.436959 47 H 9.706072 8.494138 8.831153 10.722204 13.289954 48 H 7.927363 7.346592 6.302289 8.005910 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046249 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546846 4.165933 9.359539 0.000000 45 H 11.636224 9.358141 2.296368 10.332106 0.000000 46 H 8.423862 7.820465 4.765314 7.320210 4.294493 47 H 13.174205 11.229161 4.716387 11.492239 2.455403 48 H 10.457910 10.006282 6.316234 8.899047 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695744142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274463442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000484 -0.000003164 -0.000002049 2 9 0.000000332 -0.000002103 -0.000000428 3 9 -0.000000265 0.000001768 0.000000306 4 8 -0.000000227 0.000001513 0.000000575 5 7 0.000000030 -0.000000707 0.000002964 6 7 0.000000005 -0.000000313 -0.000001467 7 7 0.000000088 0.000000547 0.000003677 8 7 0.000000194 -0.000000840 0.000005232 9 7 -0.000000270 0.000001785 -0.000000359 10 6 -0.000000062 0.000000150 0.000000089 11 6 0.000000015 -0.000000337 -0.000001600 12 6 0.000000205 -0.000001216 0.000001301 13 6 -0.000000124 0.000000615 0.000000202 14 6 -0.000000200 0.000001024 -0.000002849 15 6 0.000000186 -0.000001140 -0.000001681 16 6 0.000000087 -0.000000485 -0.000000087 17 6 -0.000000333 0.000002130 0.000000484 18 6 0.000000212 -0.000001388 -0.000001600 19 6 0.000000077 -0.000000205 -0.000000037 20 6 -0.000000382 0.000002593 0.000000518 21 6 0.000000235 -0.000001523 0.000003791 22 6 0.000000407 -0.000002908 -0.000001877 23 6 -0.000000264 0.000001383 0.000000265 24 6 0.000000131 -0.000000707 -0.000001305 25 6 0.000000048 0.000000461 0.000004921 26 6 0.000000201 -0.000001574 -0.000001733 27 6 -0.000000145 0.000000834 -0.000000691 28 6 0.000000101 -0.000000930 -0.000001447 29 6 -0.000000228 0.000001473 -0.000000438 30 6 -0.000000103 0.000000615 -0.000000887 31 6 -0.000000241 0.000001285 -0.000000561 32 1 0.000000182 -0.000001283 -0.000001992 33 1 0.000000272 -0.000001344 0.000001463 34 1 0.000000391 -0.000002344 0.000000947 35 1 -0.000000370 0.000001957 -0.000002439 36 1 -0.000000289 0.000001576 -0.000002780 37 1 -0.000000168 0.000000636 -0.000004028 38 1 -0.000000243 0.000001652 0.000001709 39 1 -0.000000471 0.000003066 0.000000662 40 1 0.000000171 -0.000001108 -0.000000263 41 1 -0.000000602 0.000003798 0.000000761 42 1 0.000000501 -0.000002583 0.000003282 43 1 0.000000589 -0.000003940 -0.000002057 44 1 -0.000000134 0.000001475 0.000005892 45 1 0.000000408 -0.000002716 -0.000002303 46 1 -0.000000251 0.000001486 -0.000000370 47 1 0.000000245 -0.000001610 -0.000001811 48 1 -0.000000424 0.000002646 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005892 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 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= -3.46D-11 DEPred=-1.43D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.36682951D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. 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 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 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D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.579709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705533 2.595685 2 9 0 -3.549861 -0.990138 1.769167 3 9 0 -6.992506 -0.954779 -1.395893 4 8 0 -0.814896 0.233605 -1.268209 5 7 0 -2.115220 2.018407 0.699899 6 7 0 1.554681 -1.054360 0.250362 7 7 0 -1.846378 2.725116 -0.422552 8 7 0 -3.654813 3.571694 0.625255 9 7 0 8.629486 0.996600 -1.668680 10 6 0 -1.513365 -0.223576 -0.136423 11 6 0 -0.879280 -1.582874 0.286745 12 6 0 -1.363352 0.816526 1.001553 13 6 0 -2.998600 -0.432829 -0.467603 14 6 0 -0.818252 -2.562408 -0.889779 15 6 0 0.488379 -1.411236 0.896977 16 6 0 -3.943181 -0.800835 0.488945 17 6 0 -3.470804 -0.251715 -1.767520 18 6 0 2.657452 -0.985967 1.075778 19 6 0 -5.286569 -0.982325 0.210840 20 6 0 -4.810221 -0.423490 -2.099741 21 6 0 -3.199278 2.529230 1.301083 22 6 0 2.415494 -1.303188 2.383779 23 6 0 -5.696058 -0.785860 -1.098641 24 6 0 3.952194 -0.574303 0.499655 25 6 0 -2.796611 3.644121 -0.421168 26 6 0 5.150545 -0.725502 1.208344 27 6 0 3.987693 -0.017263 -0.784459 28 6 0 6.355414 -0.321151 0.656535 29 6 0 5.187296 0.388580 -1.347589 30 6 0 6.376832 0.239174 -0.626058 31 6 0 7.622640 0.657827 -1.202979 32 1 0 -1.531811 -1.999885 1.058740 33 1 0 -0.308649 1.079694 1.102035 34 1 0 -1.729314 0.428590 1.951055 35 1 0 -0.158118 -2.178132 -1.668080 36 1 0 -1.813813 -2.713996 -1.313569 37 1 0 -0.436524 -3.528279 -0.550787 38 1 0 -1.009720 1.181076 -1.368036 39 1 0 -2.757254 0.025048 -2.533756 40 1 0 -5.983811 -1.264687 0.989158 41 1 0 -5.164376 -0.280480 -3.113270 42 1 0 -3.607936 2.119680 2.213437 43 1 0 3.100204 -1.310086 3.218783 44 1 0 -2.865137 4.390455 -1.199308 45 1 0 5.151557 -1.173597 2.195745 46 1 0 3.060962 0.095207 -1.334442 47 1 0 7.278859 -0.442936 1.210999 48 1 0 5.206613 0.821593 -2.341238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601456 4.266524 6.292171 0.000000 5 N 5.072909 3.500410 6.084414 2.958008 0.000000 6 N 2.560173 5.326090 8.704854 3.095127 4.807511 7 N 5.961447 4.637736 6.400910 2.826078 1.353370 8 N 7.157595 4.704238 5.976134 4.774219 2.188291 9 N 9.348760 12.810246 15.745758 9.483612 11.050021 10 C 3.851411 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371601 2.391991 3.829814 12 C 3.662640 2.938381 6.369665 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419435 2.855168 14 C 3.921320 4.123556 6.400159 2.821509 5.019270 15 C 1.745436 4.152761 7.837681 3.015304 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366611 17 C 6.249749 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245922 9.961517 4.363351 5.652075 19 C 6.540922 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108290 2.353728 4.133502 4.589540 21 C 5.940796 3.567627 5.813826 4.190039 1.340725 22 C 1.715843 6.005098 10.144839 5.112159 5.864795 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620065 11.114149 5.148126 6.601194 25 C 7.097664 5.180859 6.301230 4.034389 2.089026 26 C 4.706722 8.722477 12.421284 6.529907 7.783245 27 C 4.968616 8.017618 11.037099 4.833406 6.602486 28 C 6.080643 9.989993 13.519648 7.444846 8.787892 29 C 6.287032 9.378323 12.253755 6.004718 7.757274 30 C 6.760105 10.285306 13.444603 7.220342 8.777174 31 C 8.191297 11.677937 14.705108 8.448446 10.014891 32 H 2.775942 2.365760 6.077553 3.304109 4.076249 33 H 3.336560 3.903168 7.419748 2.567140 2.075235 34 H 3.342411 2.315224 6.388815 3.352288 2.059572 35 H 4.387235 4.972918 6.948348 2.531349 5.200818 36 H 4.788419 3.935583 5.469961 3.112595 5.151751 37 H 3.828416 4.638665 7.093518 3.848328 5.928572 38 H 5.213355 4.583506 6.352667 0.972432 2.489902 39 H 6.456332 4.491545 4.493568 2.327630 3.852559 40 H 6.947505 2.570585 2.608060 5.835946 5.082162 41 H 8.350634 5.191191 2.597330 4.752527 5.396526 42 H 5.819451 3.141929 5.825365 4.845638 2.128205 43 H 2.452851 6.813744 11.103344 6.151754 6.680142 44 H 8.044373 6.183160 6.756133 4.635476 3.129852 45 H 4.440704 8.713799 12.665939 7.041147 8.076664 46 H 4.896770 7.383314 10.108336 3.878894 5.884735 47 H 6.781882 10.856894 14.516532 8.491940 9.724616 48 H 7.107954 9.841425 12.363967 6.144567 8.018112 6 7 8 9 10 6 N 0.000000 7 N 5.128787 0.000000 8 N 6.977087 2.255001 0.000000 9 N 7.611966 10.690385 12.759203 0.000000 10 C 3.201985 2.981200 4.423803 10.330250 0.000000 11 C 2.490947 4.471819 5.864106 10.044601 1.558469 12 C 3.546747 2.429836 3.603241 10.345017 1.548969 13 C 4.651252 3.361885 4.202518 11.777022 1.536031 14 C 3.033965 5.406779 6.925938 10.125857 2.553598 15 C 1.297101 4.929671 6.486098 8.868928 2.546651 16 C 5.508873 4.202350 4.384147 12.882472 2.574552 17 C 5.474632 3.648182 4.514165 12.164912 2.548105 18 C 1.379164 6.025082 7.798714 6.864970 4.409806 19 C 6.841743 5.097178 4.855250 14.181161 3.864370 20 C 6.814173 4.638001 4.972128 13.521397 3.842375 21 C 6.045350 2.199915 1.323248 12.291790 3.533648 22 C 2.313953 6.501252 7.981573 7.766926 4.790919 23 C 7.380049 5.253959 5.111435 14.447260 4.328620 24 C 2.457777 6.734988 8.664388 5.389479 5.513613 25 C 6.438977 1.321936 1.355270 11.794971 4.084958 26 C 3.735788 7.970164 9.815305 4.831764 6.816746 27 C 2.840065 6.456625 8.560129 4.832805 5.542937 28 C 4.873356 8.815529 10.740571 3.509202 7.909233 29 C 4.222726 7.469114 9.602460 3.510193 6.836704 30 C 5.068972 8.593166 10.644500 2.595228 7.918906 31 C 6.470233 9.723428 11.790420 1.159907 9.240184 32 H 3.327751 4.961735 5.978088 10.939365 2.141034 33 H 2.958298 2.719631 4.199310 9.358099 2.164170 34 H 3.984484 3.304807 3.917193 10.987713 2.197616 35 H 2.806593 5.333236 7.109624 9.343495 2.828949 36 H 4.067804 5.511707 6.830682 11.088603 2.770944 37 H 3.275212 6.411636 7.883531 10.193957 3.500334 38 H 3.767299 1.994492 4.084701 9.645657 1.934833 39 H 5.244924 3.546442 4.833597 11.460808 2.712247 40 H 7.577527 5.918598 5.380263 15.024180 4.726070 41 H 7.553717 5.223283 5.576252 13.927972 4.711129 42 H 6.370307 3.227705 2.152409 12.887461 3.924274 43 H 3.356420 7.349207 8.728598 7.731821 5.807144 44 H 7.161169 2.101088 2.150113 11.994370 4.924053 45 H 4.090996 8.427724 10.126025 5.633784 7.124797 46 H 2.470220 5.641804 7.812042 5.650902 4.739339 47 H 5.836341 9.796682 11.662141 3.491276 8.897576 48 H 4.855121 7.553108 9.741048 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843072 4.491971 17 C 3.564826 3.640091 1.394835 3.625709 4.911127 18 C 3.672512 4.406967 5.888881 4.292913 2.217589 19 C 4.448664 4.387792 2.448884 4.865581 5.831361 20 C 4.742550 4.799643 2.438428 4.687728 6.166938 21 C 4.829148 2.528576 3.455766 6.032739 5.411967 22 C 3.915522 4.547902 6.180640 4.770632 2.436396 23 C 5.075024 5.074524 2.792690 5.195454 6.528464 24 C 4.940211 5.517366 7.019198 5.351658 3.585573 25 C 5.612377 3.474717 4.082215 6.531042 6.171329 26 C 6.159807 6.697124 8.324844 6.588086 4.722602 27 C 5.223604 5.702519 7.005811 5.439298 4.124995 28 C 7.353195 7.809781 9.421981 7.673057 5.972285 29 C 6.584909 6.972274 8.273934 6.707051 5.509740 30 C 7.536858 7.930504 9.400820 7.725778 6.302171 31 C 8.917548 9.253820 10.702385 9.039727 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182335 2.623363 34 H 2.745627 1.089025 2.864094 4.224504 3.068257 35 H 2.166967 4.188974 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224087 2.423408 2.714980 3.778765 3.754286 39 H 3.750657 3.881728 2.129997 3.627302 4.936292 40 H 5.162447 5.067568 3.424270 5.647786 6.474505 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986644 2.864443 3.751609 6.271701 5.565989 43 H 4.950510 5.418664 7.180141 5.814025 3.496090 44 H 6.467816 4.457815 4.880295 7.254506 7.021403 45 H 6.338989 6.915976 8.606231 6.862060 4.846493 46 H 4.579269 5.054871 6.143982 4.723234 3.723812 47 H 8.289085 8.736013 10.413643 8.629521 6.866355 48 H 7.051656 7.371480 8.509384 7.060964 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795513 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507462 4.150146 6.834373 4.228053 4.783230 22 C 6.653984 7.279243 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768207 1.475717 9.252277 9.141089 25 C 4.679804 4.176690 7.309266 5.291817 4.839183 26 C 9.122448 9.132793 2.510165 10.487817 10.500071 27 C 8.070583 7.526657 2.483628 9.377307 8.904958 28 C 10.311122 10.121039 3.780564 11.669256 11.501257 29 C 9.388993 8.691894 3.763270 10.677543 10.058605 30 C 10.432042 9.925716 4.269778 11.757013 11.303141 31 C 11.779580 11.144975 5.705075 13.089563 12.511972 32 H 2.752652 3.847537 4.310249 3.981528 4.817571 33 H 4.137885 4.472832 3.614609 5.461304 5.724953 34 H 2.924117 4.162139 4.691566 4.203937 5.160133 35 H 4.569070 3.833387 4.108217 5.591181 4.990707 36 H 3.382817 3.002419 5.356051 4.169237 3.852654 37 H 4.562525 4.628516 4.322239 5.530361 5.582848 38 H 3.997693 2.875659 4.910851 5.046245 4.189729 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408177 4.635768 7.084801 4.055939 5.149438 43 H 7.571038 8.316340 2.212137 8.915890 9.573273 44 H 5.564339 4.715871 8.036225 6.059588 5.269554 45 H 9.261014 9.534278 2.740454 10.626895 10.874322 46 H 7.292849 6.555294 2.672250 8.557466 7.925291 47 H 11.250939 11.156317 4.655166 12.616704 12.534242 48 H 9.713956 8.762347 4.630497 10.948703 10.096807 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793996 8.842632 0.000000 24 C 7.836948 2.538235 9.782028 0.000000 25 C 2.090758 7.714248 5.337648 8.011828 0.000000 26 C 8.962222 3.032469 11.089392 1.400410 9.214456 27 C 7.904850 3.763395 9.719284 1.400180 7.717804 28 C 9.991609 4.412565 12.187475 2.421603 10.032167 29 C 9.051656 4.946521 10.949369 2.421763 8.671769 30 C 10.032951 5.208665 12.125539 2.794252 9.787119 31 C 11.264385 6.620029 13.397120 4.229573 10.866921 32 H 4.832397 4.221650 4.844492 5.693783 5.970314 33 H 3.239832 3.839524 6.111255 4.610135 3.884120 34 H 2.644986 4.512841 5.148843 5.949107 4.135965 35 H 6.342226 4.879197 5.738594 4.915893 6.512685 36 H 6.020576 5.792046 4.340015 6.411934 6.495223 37 H 6.910546 4.657973 5.956820 5.393537 7.551829 38 H 3.706195 5.655066 5.089516 5.584820 3.186869 39 H 4.601337 7.259730 3.369525 7.387658 4.190736 40 H 4.716431 8.514386 2.161245 9.971982 6.020270 41 H 5.589507 9.419018 2.144021 9.810780 5.315658 42 H 1.080335 6.930134 4.875682 8.206714 3.150129 43 H 7.622427 1.079864 9.812705 2.942943 8.518558 44 H 3.134926 8.552259 5.900718 8.602982 1.080376 45 H 9.178659 2.745577 11.343459 2.162023 9.655672 46 H 7.215335 4.024587 8.804389 2.146265 6.909415 47 H 10.891888 5.076196 13.183342 3.404404 10.994685 48 H 9.318880 5.884796 11.090365 3.404816 8.700858 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073923 7.526061 8.390385 33 H 5.750898 4.818788 6.824263 6.056708 6.956179 34 H 7.015412 6.353423 8.221965 7.663038 8.508054 35 H 6.210141 4.757929 7.160887 5.938365 7.045193 36 H 7.669188 6.419486 8.737464 7.657850 8.733873 37 H 6.493492 5.652922 7.607477 6.899567 7.785960 38 H 6.944180 5.172109 7.784649 6.247518 7.483238 39 H 8.780656 6.968224 9.661186 8.040835 9.333632 40 H 11.149558 10.204542 12.379716 11.532013 12.556114 41 H 11.192497 9.447381 12.121000 10.522471 11.817603 42 H 9.263707 8.440823 10.375449 9.645400 10.549627 43 H 2.930443 4.299415 4.259049 5.300299 5.283871 44 H 9.809229 8.158514 10.519598 8.993257 10.147696 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270211 3.313881 0.000000 34 H 9.872159 2.594749 1.778499 0.000000 35 H 8.294527 3.058488 4.278974 4.728825 0.000000 36 H 10.021381 2.493457 4.742652 4.532191 1.775994 37 H 9.104887 2.475120 4.897099 4.856678 1.774472 38 H 8.649778 4.034890 2.569637 3.478565 3.478438 39 H 10.483968 4.302103 4.508539 4.618770 3.515523 40 H 13.915352 4.512833 6.141362 4.679014 6.467921 41 H 12.962924 5.792888 6.572439 6.160342 5.545474 42 H 11.829402 4.755464 3.633467 2.541231 6.740816 43 H 6.623978 5.157245 4.670326 5.287189 5.937305 44 H 11.132205 6.907458 4.774197 5.187606 7.119974 45 H 4.583851 6.829564 6.007276 7.069176 6.643108 46 H 4.598123 5.586617 4.273161 5.818279 3.954978 47 H 2.675286 8.948474 7.739544 9.080441 8.161411 48 H 2.675750 8.057727 6.506986 8.166108 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813987 0.000000 39 H 3.143454 4.684451 2.397745 0.000000 40 H 4.979150 6.186087 6.023264 4.948233 0.000000 41 H 4.515218 6.282285 4.737421 2.494678 4.297680 42 H 6.246845 7.042601 4.523125 5.258041 4.312491 43 H 6.830867 5.624810 6.643513 8.317698 9.353749 44 H 7.182726 8.308133 3.710951 4.566089 6.818808 45 H 7.950125 6.656922 7.497089 9.292697 11.200918 46 H 5.626321 5.096682 4.213156 5.940952 9.436967 47 H 9.706073 8.494137 8.831159 10.722209 13.289955 48 H 7.927350 7.346571 6.302313 8.005918 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462230 7.600865 0.000000 44 H 5.546835 4.165933 9.359539 0.000000 45 H 11.636227 9.358136 2.296364 10.332107 0.000000 46 H 8.423868 7.820495 4.765317 7.320250 4.294493 47 H 13.174209 11.229167 4.716387 11.492254 2.455403 48 H 10.457917 10.006317 6.316237 8.899097 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2693181988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271901251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2325 1713. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000455 -0.000003154 -0.000002089 2 9 0.000000307 -0.000002057 -0.000000353 3 9 -0.000000291 0.000001786 0.000000304 4 8 -0.000000232 0.000001487 0.000000542 5 7 0.000000262 -0.000000926 0.000002874 6 7 0.000000028 -0.000000374 -0.000001419 7 7 -0.000000107 0.000000445 0.000003748 8 7 0.000000211 -0.000000625 0.000005010 9 7 -0.000000248 0.000001887 -0.000000390 10 6 -0.000000036 0.000000157 0.000000161 11 6 0.000000029 -0.000000326 -0.000001589 12 6 0.000000228 -0.000001197 0.000001329 13 6 -0.000000107 0.000000573 0.000000129 14 6 -0.000000222 0.000001047 -0.000002814 15 6 0.000000145 -0.000001096 -0.000001698 16 6 0.000000136 -0.000000552 -0.000000156 17 6 -0.000000321 0.000002146 0.000000505 18 6 0.000000192 -0.000001355 -0.000001555 19 6 -0.000000010 -0.000000149 -0.000000052 20 6 -0.000000380 0.000002557 0.000000518 21 6 0.000000361 -0.000001503 0.000003714 22 6 0.000000465 -0.000002951 -0.000001941 23 6 -0.000000214 0.000001393 0.000000283 24 6 0.000000061 -0.000000722 -0.000001360 25 6 -0.000000033 0.000000580 0.000005087 26 6 0.000000272 -0.000001600 -0.000001768 27 6 -0.000000138 0.000000878 -0.000000713 28 6 0.000000147 -0.000000891 -0.000001638 29 6 -0.000000160 0.000001496 -0.000000327 30 6 0.000000015 0.000000646 -0.000000854 31 6 -0.000000465 0.000001125 -0.000000431 32 1 0.000000191 -0.000001268 -0.000002006 33 1 0.000000220 -0.000001336 0.000001474 34 1 0.000000382 -0.000002329 0.000000947 35 1 -0.000000349 0.000001970 -0.000002473 36 1 -0.000000297 0.000001575 -0.000002789 37 1 -0.000000164 0.000000631 -0.000004030 38 1 -0.000000233 0.000001624 0.000001720 39 1 -0.000000481 0.000003021 0.000000670 40 1 0.000000168 -0.000001081 -0.000000247 41 1 -0.000000603 0.000003781 0.000000759 42 1 0.000000446 -0.000002615 0.000003379 43 1 0.000000614 -0.000003939 -0.000002054 44 1 -0.000000142 0.000001450 0.000005928 45 1 0.000000401 -0.000002814 -0.000002275 46 1 -0.000000251 0.000001536 -0.000000347 47 1 0.000000203 -0.000001650 -0.000001832 48 1 -0.000000452 0.000002722 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000064 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= -2.32D-11 DEPred=-4.58D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.20898725D-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= 3.08488913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 -0.00000 0.00000 0.00000 0.00000 -2.84102 D6 -0.75541 0.00000 0.00000 0.00000 0.00000 -0.75540 D7 1.35833 0.00000 0.00000 0.00000 0.00000 1.35833 D8 3.03714 0.00000 0.00000 0.00001 0.00001 3.03714 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 0.00000 0.00000 -0.00000 -0.00000 -1.02876 D11 1.05701 0.00000 0.00000 -0.00000 -0.00000 1.05700 D12 3.12070 0.00000 0.00000 -0.00000 -0.00000 3.12069 D13 1.97175 0.00000 0.00000 0.00000 0.00000 1.97175 D14 -2.22567 0.00000 0.00000 0.00000 0.00000 -2.22567 D15 -0.16199 0.00000 0.00000 0.00000 0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 0.00000 -0.00001 -0.00001 -3.02863 D19 0.11914 -0.00000 0.00000 -0.00001 -0.00001 0.11914 D20 -0.00626 0.00000 0.00000 -0.00000 -0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D23 -3.12646 0.00000 0.00000 0.00001 0.00001 -3.12645 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 0.00000 0.00000 0.00000 -0.91780 D31 1.25300 0.00000 0.00000 0.00000 0.00000 1.25300 D32 -2.98441 0.00000 0.00000 0.00000 0.00000 -2.98440 D33 -2.98849 0.00000 0.00000 0.00000 0.00000 -2.98849 D34 -0.81769 0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22809 0.00000 0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17815 D37 -2.93424 -0.00000 0.00000 0.00000 0.00000 -2.93423 D38 -0.88846 0.00000 0.00000 0.00000 0.00000 -0.88845 D39 1.23165 -0.00000 0.00000 -0.00000 -0.00000 1.23164 D40 -0.85244 0.00000 0.00000 -0.00000 -0.00000 -0.85245 D41 -2.95949 0.00000 0.00000 -0.00000 -0.00000 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 -0.00000 0.00000 -0.00000 -0.00000 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97105 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06856 0.00000 0.00000 0.00001 0.00001 -3.06856 D49 0.06725 0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15202 0.00000 0.00000 0.00001 0.00001 1.15203 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96663 0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16918 0.00000 0.00000 0.00001 0.00001 2.16919 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 -0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 -0.00000 0.00000 0.00000 0.00000 3.10936 D59 1.02125 -0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93036 0.00000 0.00000 0.00002 0.00002 1.93038 D64 -1.22092 0.00000 0.00000 0.00002 0.00002 -1.22090 D65 -2.17151 0.00000 0.00000 0.00002 0.00002 -2.17149 D66 0.96039 0.00000 0.00000 0.00002 0.00002 0.96041 D67 -0.10447 0.00000 0.00000 0.00002 0.00002 -0.10445 D68 3.02743 0.00000 0.00000 0.00002 0.00002 3.02745 D69 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00001 -0.00001 3.13046 D88 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D89 -2.92711 0.00000 0.00000 0.00002 0.00002 -2.92709 D90 0.21615 0.00000 0.00000 0.00002 0.00002 0.21617 D91 0.22934 0.00000 0.00000 0.00002 0.00002 0.22936 D92 -2.91058 0.00000 0.00000 0.00003 0.00003 -2.91056 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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=-2.708109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705573 2.595683 2 9 0 -3.549862 -0.990107 1.769178 3 9 0 -6.992513 -0.954754 -1.395876 4 8 0 -0.814894 0.233573 -1.268220 5 7 0 -2.115192 2.018404 0.699878 6 7 0 1.554673 -1.054375 0.250365 7 7 0 -1.846342 2.725104 -0.422576 8 7 0 -3.654764 3.571711 0.625230 9 7 0 8.629453 0.996686 -1.668660 10 6 0 -1.513362 -0.223593 -0.136428 11 6 0 -0.879287 -1.582893 0.286749 12 6 0 -1.363335 0.816517 1.001540 13 6 0 -2.998600 -0.432836 -0.467601 14 6 0 -0.818267 -2.562435 -0.889768 15 6 0 0.488374 -1.411260 0.896978 16 6 0 -3.943183 -0.800818 0.488954 17 6 0 -3.470805 -0.251736 -1.767520 18 6 0 2.657446 -0.985987 1.075778 19 6 0 -5.286573 -0.982296 0.210854 20 6 0 -4.810224 -0.423501 -2.099736 21 6 0 -3.199241 2.529245 1.301063 22 6 0 2.415493 -1.303223 2.383776 23 6 0 -5.696063 -0.785846 -1.098628 24 6 0 3.952183 -0.574307 0.499657 25 6 0 -2.796563 3.644122 -0.421194 26 6 0 5.150540 -0.725529 1.208331 27 6 0 3.987671 -0.017223 -0.784439 28 6 0 6.355403 -0.321156 0.656526 29 6 0 5.187269 0.388640 -1.347564 30 6 0 6.376810 0.239213 -0.626048 31 6 0 7.622612 0.657891 -1.202963 32 1 0 -1.531821 -1.999893 1.058747 33 1 0 -0.308629 1.079674 1.102018 34 1 0 -1.729299 0.428591 1.951045 35 1 0 -0.158130 -2.178169 -1.668072 36 1 0 -1.813830 -2.714019 -1.313557 37 1 0 -0.436546 -3.528306 -0.550770 38 1 0 -1.009708 1.181046 -1.368053 39 1 0 -2.757253 0.025009 -2.533761 40 1 0 -5.983817 -1.264639 0.989178 41 1 0 -5.164379 -0.280502 -3.113266 42 1 0 -3.607903 2.119705 2.213420 43 1 0 3.100206 -1.310126 3.218777 44 1 0 -2.865080 4.390453 -1.199338 45 1 0 5.151560 -1.173658 2.195716 46 1 0 3.060935 0.095263 -1.334411 47 1 0 7.278853 -0.442958 1.210979 48 1 0 5.206577 0.821689 -2.341199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752903 4.676607 0.000000 4 O 4.601467 4.266524 6.292170 0.000000 5 N 5.072927 3.500402 6.084416 2.958007 0.000000 6 N 2.560173 5.326087 8.704850 3.095118 4.807488 7 N 5.961464 4.637732 6.400918 2.826079 1.353370 8 N 7.157613 4.704232 5.976147 4.774220 2.188291 9 N 9.348759 12.810222 15.745741 9.483584 11.049944 10 C 3.851421 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111424 6.371602 2.391991 3.829813 12 C 3.662657 2.938377 6.369666 2.406745 1.449421 13 C 5.013802 2.370152 4.133453 2.419435 2.855170 14 C 3.921311 4.123569 6.400164 2.821507 5.019270 15 C 1.745436 4.152764 7.837681 3.015305 4.310452 16 C 5.233190 1.352592 3.588132 3.734142 3.366608 17 C 6.249753 3.613817 3.610372 2.745667 3.616528 18 C 2.534640 6.245918 9.961514 4.363347 5.652056 19 C 6.540928 2.333366 2.343623 4.864352 4.393291 20 C 7.397923 4.108289 2.353728 4.133501 4.589546 21 C 5.940814 3.567618 5.813832 4.190039 1.340725 22 C 1.715844 6.005101 10.144840 5.112163 5.864795 23 C 7.495837 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620056 11.114142 5.148114 6.601157 25 C 7.097681 5.180855 6.301243 4.034390 2.089026 26 C 4.706723 8.722474 12.421279 6.529899 7.783222 27 C 4.968613 8.017597 11.037086 4.833381 6.602417 28 C 6.080644 9.989984 13.519640 7.444832 8.787855 29 C 6.287030 9.378299 12.253740 6.004690 7.757196 30 C 6.760104 10.285288 13.444590 7.220320 8.777112 31 C 8.191296 11.677915 14.705092 8.448420 10.014820 32 H 2.775941 2.365771 6.077553 3.304109 4.076251 33 H 3.336579 3.903164 7.419749 2.567142 2.075234 34 H 3.342429 2.315217 6.388814 3.352288 2.059571 35 H 4.387227 4.972929 6.948354 2.531347 5.200817 36 H 4.788413 3.935598 5.469968 3.112592 5.151753 37 H 3.828401 4.638680 7.093523 3.848327 5.928572 38 H 5.213368 4.583504 6.352667 0.972432 2.489901 39 H 6.456335 4.491545 4.493568 2.327628 3.852569 40 H 6.947511 2.570584 2.608060 5.835945 5.082157 41 H 8.350636 5.191191 2.597329 4.752525 5.396534 42 H 5.819470 3.141918 5.825367 4.845638 2.128205 43 H 2.452852 6.813748 11.103346 6.151760 6.680145 44 H 8.044390 6.183157 6.756150 4.635478 3.129852 45 H 4.440707 8.713804 12.665937 7.041145 8.076662 46 H 4.896767 7.383287 10.108320 3.878860 5.884648 47 H 6.781883 10.856889 14.516526 8.491929 9.724588 48 H 7.107951 9.841394 12.363947 6.144532 8.018016 6 7 8 9 10 6 N 0.000000 7 N 5.128763 0.000000 8 N 6.977064 2.255001 0.000000 9 N 7.611965 10.690296 12.759101 0.000000 10 C 3.201975 2.981203 4.423806 10.330223 0.000000 11 C 2.490947 4.471820 5.864109 10.044600 1.558469 12 C 3.546727 2.429837 3.603241 10.344962 1.548969 13 C 4.651245 3.361890 4.202526 11.776998 1.536031 14 C 3.033973 5.406781 6.925943 10.125879 2.553598 15 C 1.297101 4.929668 6.486095 8.868927 2.546650 16 C 5.508869 4.202351 4.384149 12.882449 2.574553 17 C 5.474625 3.648195 4.514182 12.164890 2.548105 18 C 1.379164 6.025062 7.798692 6.864969 4.409799 19 C 6.841740 5.097180 4.855254 14.181140 3.864371 20 C 6.814168 4.638014 4.972147 13.521378 3.842374 21 C 6.045328 2.199915 1.323248 12.291703 3.533650 22 C 2.313953 6.501251 7.981571 7.766925 4.790921 23 C 7.380045 5.253967 5.111447 14.447240 4.328620 24 C 2.457776 6.734948 8.664345 5.389478 5.513600 25 C 6.438953 1.321936 1.355270 11.794868 4.084962 26 C 3.735786 7.970137 9.815276 4.831764 6.816737 27 C 2.840067 6.456548 8.560048 4.832804 5.542911 28 C 4.873355 8.815486 10.740523 3.509202 7.909220 29 C 4.222727 7.469026 9.602365 3.510192 6.836676 30 C 5.068972 8.593095 10.644422 2.595227 7.918884 31 C 6.470232 9.723347 11.790328 1.159907 9.240159 32 H 3.327752 4.961738 5.978093 10.939366 2.141034 33 H 2.958272 2.719630 4.199308 9.358037 2.164170 34 H 3.984467 3.304806 3.917193 10.987663 2.197615 35 H 2.806600 5.333235 7.109627 9.343518 2.828949 36 H 4.067810 5.511711 6.830690 11.088624 2.770945 37 H 3.275226 6.411638 7.883536 10.193997 3.500335 38 H 3.767284 1.994492 4.084701 9.645609 1.934833 39 H 5.244915 3.546459 4.833617 11.460786 2.712246 40 H 7.577525 5.918597 5.380263 15.024159 4.726070 41 H 7.553712 5.223299 5.576275 13.927954 4.711129 42 H 6.370287 3.227705 2.152409 12.887381 3.924274 43 H 3.356420 7.349209 8.728598 7.731817 5.807147 44 H 7.161145 2.101089 2.150113 11.994257 4.924057 45 H 4.090992 8.427718 10.126021 5.633785 7.124795 46 H 2.470224 5.641708 7.811945 5.650900 4.739306 47 H 5.836339 9.796648 11.662103 3.491277 8.897565 48 H 4.855123 7.552998 9.740929 3.492708 7.149210 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494991 0.000000 16 C 3.168593 3.087738 1.393788 3.843080 4.491972 17 C 3.564823 3.640094 1.394835 3.625705 4.911125 18 C 3.672512 4.406951 5.888875 4.292917 2.217589 19 C 4.448668 4.387791 2.448884 4.865590 5.831362 20 C 4.742547 4.799645 2.438428 4.687726 6.166936 21 C 4.829150 2.528576 3.455770 6.032742 5.411964 22 C 3.915522 4.547903 6.180641 4.770629 2.436396 23 C 5.075025 5.074525 2.792690 5.195458 6.528464 24 C 4.940210 5.517337 7.019187 5.351668 3.585572 25 C 5.612380 3.474718 4.082224 6.531046 6.171326 26 C 6.159805 6.697107 8.324836 6.588088 4.722601 27 C 5.223605 5.702465 7.005790 5.439323 4.124995 28 C 7.353194 7.809754 9.421970 7.673064 5.972284 29 C 6.584909 6.972215 8.273911 6.707078 5.509740 30 C 7.536857 7.930458 9.400801 7.725796 6.302170 31 C 8.917547 9.253769 10.702364 9.039748 7.719359 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623358 34 H 2.745627 1.089025 2.864093 4.224504 3.068254 35 H 2.166967 4.188972 3.543386 1.090504 2.754197 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754286 39 H 3.750651 3.881732 2.129997 3.627292 4.936288 40 H 5.162452 5.067565 3.424270 5.647798 6.474508 41 H 5.623019 5.708153 3.422477 5.388864 7.022414 42 H 4.986645 2.864443 3.751611 6.271704 5.565987 43 H 4.950511 5.418667 7.180143 5.814022 3.496090 44 H 6.467819 4.457815 4.880305 7.254511 7.021400 45 H 6.338986 6.915975 8.606229 6.862051 4.846492 46 H 4.579270 5.054803 6.143957 4.723270 3.723812 47 H 8.289084 8.735992 10.413634 8.629524 6.866354 48 H 7.051657 7.371410 8.509356 7.060998 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795508 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507461 4.150157 6.834353 4.228053 4.783242 22 C 6.653985 7.279243 1.367493 8.009145 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898621 7.768197 1.475717 9.252269 9.141081 25 C 4.679807 4.176709 7.309244 5.291822 4.839203 26 C 9.122443 9.132785 2.510165 10.487813 10.500064 27 C 8.070563 7.526640 2.483628 9.377290 8.904943 28 C 10.311112 10.121027 3.780564 11.669248 11.501247 29 C 9.388970 8.691875 3.763269 10.677524 10.058588 30 C 10.432025 9.925699 4.269777 11.756998 11.303126 31 C 11.779560 11.144956 5.705074 13.089544 12.511955 32 H 2.752656 3.847532 4.310250 3.981531 4.817567 33 H 4.137883 4.472835 3.614588 5.461302 5.724955 34 H 2.924113 4.162140 4.691552 4.203934 5.160134 35 H 4.569078 3.833385 4.108221 5.591189 4.990708 36 H 3.382828 3.002414 5.356054 4.169249 3.852652 37 H 4.562534 4.628512 4.322248 5.530371 5.582845 38 H 3.997691 2.875662 4.910841 5.046244 4.189731 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163344 8.900941 3.399592 1.083106 42 H 3.408174 4.635775 7.084783 4.055936 5.149445 43 H 7.571040 8.316341 2.212137 8.915892 9.573274 44 H 5.564344 4.715893 8.036203 6.059596 5.269578 45 H 9.261015 9.534273 2.740454 10.626896 10.874317 46 H 7.292824 6.555274 2.672249 8.557445 7.925274 47 H 11.250932 11.156306 4.655165 12.616698 12.534233 48 H 9.713928 8.762323 4.630496 10.948678 10.096787 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794003 8.842633 0.000000 24 C 7.836909 2.538235 9.782020 0.000000 25 C 2.090758 7.714247 5.337661 8.011784 0.000000 26 C 8.962198 3.032471 11.089386 1.400410 9.214426 27 C 7.904778 3.763392 9.719269 1.400180 7.717721 28 C 9.991568 4.412566 12.187467 2.421603 10.032118 29 C 9.051572 4.946519 10.949352 2.421763 8.671672 30 C 10.032883 5.208664 12.125524 2.794252 9.787039 31 C 11.264307 6.620027 13.397103 4.229572 10.866828 32 H 4.832400 4.221651 4.844491 5.693784 5.970318 33 H 3.239831 3.839524 6.111256 4.610099 3.884119 34 H 2.644986 4.512842 5.148842 5.949081 4.135965 35 H 6.342227 4.879194 5.738599 4.915902 6.512687 36 H 6.020582 5.792044 4.340021 6.411943 6.495231 37 H 6.910549 4.657969 5.956824 5.393556 7.551834 38 H 3.706194 5.655070 5.089516 5.584798 3.186869 39 H 4.601350 7.259729 3.369525 7.387647 4.190759 40 H 4.716428 8.514388 2.161245 9.971975 6.020272 41 H 5.589521 9.419018 2.144021 9.810772 5.315682 42 H 1.080335 6.930134 4.875685 8.206679 3.150129 43 H 7.622429 1.079864 9.812706 2.942942 8.518559 44 H 3.134926 8.552257 5.900735 8.602936 1.080376 45 H 9.178658 2.745581 11.343457 2.162023 9.655666 46 H 7.215246 4.024583 8.804371 2.146265 6.909315 47 H 10.891857 5.076198 13.183334 3.404404 10.994645 48 H 9.318776 5.884793 11.090343 3.404816 8.700736 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073924 7.526061 8.390386 33 H 5.750877 4.818724 6.824230 6.056639 6.956126 34 H 7.015398 6.353374 8.221941 7.662985 8.508013 35 H 6.210140 4.757958 7.160892 5.938395 7.045211 36 H 7.669189 6.419508 8.737470 7.657874 8.733889 37 H 6.493499 5.652964 7.607493 6.899612 7.785993 38 H 6.944166 5.172065 7.784626 6.247468 7.483199 39 H 8.780646 6.968207 9.661173 8.040816 9.333614 40 H 11.149555 10.204525 12.379708 11.531993 12.556099 41 H 11.192489 9.447369 12.120989 10.522456 11.817589 42 H 9.263686 8.440756 10.375413 9.645322 10.549565 43 H 2.930446 4.299410 4.259050 5.300294 5.283869 44 H 9.809195 8.158428 10.519544 8.993153 10.147610 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270153 3.313881 0.000000 34 H 9.872112 2.594750 1.778499 0.000000 35 H 8.294548 3.058488 4.278970 4.728823 0.000000 36 H 10.021399 2.493458 4.742651 4.532192 1.775994 37 H 9.104924 2.475120 4.897097 4.856678 1.774472 38 H 8.649734 4.034890 2.569638 3.478565 3.478436 39 H 10.483948 4.302096 4.508544 4.618772 3.515515 40 H 13.915334 4.512838 6.141359 4.679010 6.467931 41 H 12.962909 5.792882 6.572443 6.160344 5.545472 42 H 11.829329 4.755468 3.633467 2.541231 6.740818 43 H 6.623975 5.157245 4.670329 5.287192 5.937301 44 H 11.132103 6.907463 4.774194 5.187606 7.119977 45 H 4.583851 6.829564 6.007275 7.069179 6.643095 46 H 4.598122 5.586617 4.273080 5.818218 3.955023 47 H 2.675286 8.948475 7.739520 9.080424 8.161410 48 H 2.675749 8.057727 6.506904 8.166043 6.183230 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143441 4.684440 2.397751 0.000000 40 H 4.979165 6.186101 6.023261 4.948233 0.000000 41 H 4.515212 6.282279 4.737424 2.494679 4.297680 42 H 6.246851 7.042604 4.523124 5.258050 4.312484 43 H 6.830865 5.624804 6.643519 8.317698 9.353751 44 H 7.182735 8.308138 3.710952 4.566116 6.818811 45 H 7.950117 6.656912 7.497087 9.292689 11.200921 46 H 5.626351 5.096736 4.213097 5.940933 9.436945 47 H 9.706074 8.494146 8.831141 10.722196 13.289950 48 H 7.927382 7.346627 6.302250 8.005896 11.860401 41 42 43 44 45 41 H 0.000000 42 H 6.046255 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546865 4.165933 9.359539 0.000000 45 H 11.636221 9.358138 2.296374 10.332098 0.000000 46 H 8.423854 7.820413 4.765310 7.320147 4.294493 47 H 13.174199 11.229140 4.716390 11.492209 2.455403 48 H 10.457899 10.006221 6.316231 8.898965 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833520 0.0627590 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2702637252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2281356509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2772 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000499 -0.000003156 -0.000002099 2 9 0.000000366 -0.000002101 -0.000000416 3 9 -0.000000263 0.000001770 0.000000316 4 8 -0.000000239 0.000001548 0.000000517 5 7 0.000000172 -0.000000731 0.000003038 6 7 0.000000009 -0.000000355 -0.000001461 7 7 0.000000000 0.000000556 0.000003684 8 7 0.000000204 -0.000000719 0.000005148 9 7 -0.000000296 0.000001738 -0.000000328 10 6 0.000000001 0.000000162 0.000000140 11 6 0.000000037 -0.000000350 -0.000001629 12 6 0.000000182 -0.000001238 0.000001371 13 6 -0.000000027 0.000000587 0.000000225 14 6 -0.000000198 0.000001074 -0.000002775 15 6 0.000000134 -0.000001136 -0.000001672 16 6 0.000000021 -0.000000556 -0.000000044 17 6 -0.000000374 0.000002155 0.000000400 18 6 0.000000236 -0.000001359 -0.000001596 19 6 0.000000017 -0.000000208 -0.000000080 20 6 -0.000000439 0.000002588 0.000000535 21 6 0.000000224 -0.000001581 0.000003761 22 6 0.000000414 -0.000002900 -0.000001911 23 6 -0.000000210 0.000001382 0.000000241 24 6 0.000000100 -0.000000697 -0.000001324 25 6 0.000000019 0.000000484 0.000004897 26 6 0.000000186 -0.000001552 -0.000001732 27 6 -0.000000156 0.000000791 -0.000000623 28 6 0.000000125 -0.000000971 -0.000001430 29 6 -0.000000287 0.000001501 -0.000000485 30 6 -0.000000158 0.000000559 -0.000000797 31 6 -0.000000083 0.000001377 -0.000000660 32 1 0.000000141 -0.000001279 -0.000001978 33 1 0.000000236 -0.000001353 0.000001425 34 1 0.000000410 -0.000002314 0.000000970 35 1 -0.000000360 0.000001966 -0.000002466 36 1 -0.000000309 0.000001576 -0.000002800 37 1 -0.000000167 0.000000642 -0.000004027 38 1 -0.000000214 0.000001610 0.000001698 39 1 -0.000000476 0.000003090 0.000000668 40 1 0.000000183 -0.000001113 -0.000000268 41 1 -0.000000583 0.000003802 0.000000777 42 1 0.000000499 -0.000002621 0.000003330 43 1 0.000000588 -0.000003947 -0.000002045 44 1 -0.000000144 0.000001461 0.000005897 45 1 0.000000408 -0.000002720 -0.000002291 46 1 -0.000000253 0.000001503 -0.000000372 47 1 0.000000239 -0.000001605 -0.000001814 48 1 -0.000000414 0.000002643 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000042 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= 5.00D-12 DEPred=-2.71D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.42209687D-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= 3.08488917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.519344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705549 2.595684 2 9 0 -3.549860 -0.990128 1.769171 3 9 0 -6.992509 -0.954768 -1.395884 4 8 0 -0.814895 0.233592 -1.268214 5 7 0 -2.115209 2.018406 0.699889 6 7 0 1.554678 -1.054366 0.250363 7 7 0 -1.846364 2.725110 -0.422563 8 7 0 -3.654794 3.571700 0.625242 9 7 0 8.629473 0.996634 -1.668671 10 6 0 -1.513363 -0.223583 -0.136425 11 6 0 -0.879283 -1.582882 0.286747 12 6 0 -1.363345 0.816522 1.001547 13 6 0 -2.998600 -0.432832 -0.467602 14 6 0 -0.818258 -2.562419 -0.889774 15 6 0 0.488377 -1.411245 0.896977 16 6 0 -3.943181 -0.800830 0.488949 17 6 0 -3.470805 -0.251722 -1.767520 18 6 0 2.657450 -0.985975 1.075778 19 6 0 -5.286570 -0.982315 0.210847 20 6 0 -4.810223 -0.423493 -2.099737 21 6 0 -3.199263 2.529236 1.301073 22 6 0 2.415494 -1.303202 2.383778 23 6 0 -5.696060 -0.785854 -1.098634 24 6 0 3.952189 -0.574305 0.499656 25 6 0 -2.796592 3.644120 -0.421181 26 6 0 5.150543 -0.725515 1.208339 27 6 0 3.987684 -0.017245 -0.784449 28 6 0 6.355410 -0.321155 0.656531 29 6 0 5.187286 0.388606 -1.347578 30 6 0 6.376823 0.239190 -0.626054 31 6 0 7.622629 0.657853 -1.202972 32 1 0 -1.531815 -1.999888 1.058743 33 1 0 -0.308641 1.079686 1.102027 34 1 0 -1.729308 0.428591 1.951050 35 1 0 -0.158123 -2.178147 -1.668076 36 1 0 -1.813820 -2.714005 -1.313564 37 1 0 -0.436533 -3.528290 -0.550780 38 1 0 -1.009714 1.181064 -1.368044 39 1 0 -2.757255 0.025035 -2.533758 40 1 0 -5.983813 -1.264670 0.989167 41 1 0 -5.164379 -0.280485 -3.113267 42 1 0 -3.607923 2.119691 2.213429 43 1 0 3.100205 -1.310101 3.218781 44 1 0 -2.865115 4.390452 -1.199323 45 1 0 5.151559 -1.173625 2.195732 46 1 0 3.060951 0.095233 -1.334428 47 1 0 7.278857 -0.442948 1.210990 48 1 0 5.206599 0.821635 -2.341221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601460 4.266524 6.292171 0.000000 5 N 5.072917 3.500409 6.084414 2.958007 0.000000 6 N 2.560173 5.326088 8.704853 3.095123 4.807501 7 N 5.961454 4.637736 6.400912 2.826078 1.353370 8 N 7.157603 4.704239 5.976138 4.774219 2.188291 9 N 9.348760 12.810236 15.745753 9.483602 11.049991 10 C 3.851415 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111418 6.371602 2.391991 3.829813 12 C 3.662647 2.938381 6.369665 2.406745 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855168 14 C 3.921316 4.123559 6.400161 2.821508 5.019270 15 C 1.745436 4.152761 7.837681 3.015304 4.310454 16 C 5.233185 1.352592 3.588132 3.734143 3.366611 17 C 6.249751 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245919 9.961516 4.363350 5.652067 19 C 6.540924 2.333366 2.343623 4.864352 4.393293 20 C 7.397921 4.108290 2.353728 4.133502 4.589540 21 C 5.940804 3.567627 5.813827 4.190039 1.340725 22 C 1.715843 6.005098 10.144839 5.112161 5.864795 23 C 7.495834 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620061 11.114147 5.148122 6.601179 25 C 7.097671 5.180860 6.301233 4.034388 2.089026 26 C 4.706722 8.722475 12.421282 6.529905 7.783237 27 C 4.968615 8.017609 11.037094 4.833396 6.602457 28 C 6.080643 9.989988 13.519646 7.444841 8.787879 29 C 6.287031 9.378313 12.253750 6.004707 7.757242 30 C 6.760105 10.285299 13.444599 7.220334 8.777149 31 C 8.191297 11.677928 14.705103 8.448437 10.014863 32 H 2.775941 2.365762 6.077553 3.304109 4.076250 33 H 3.336568 3.903167 7.419748 2.567141 2.075234 34 H 3.342419 2.315222 6.388814 3.352288 2.059572 35 H 4.387232 4.972920 6.948351 2.531348 5.200817 36 H 4.788416 3.935586 5.469965 3.112593 5.151752 37 H 3.828410 4.638668 7.093521 3.848327 5.928571 38 H 5.213360 4.583506 6.352668 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327629 3.852560 40 H 6.947506 2.570584 2.608060 5.835946 5.082162 41 H 8.350635 5.191191 2.597330 4.752526 5.396527 42 H 5.819460 3.141929 5.825365 4.845638 2.128205 43 H 2.452852 6.813744 11.103345 6.151757 6.680143 44 H 8.044380 6.183161 6.756138 4.635475 3.129852 45 H 4.440705 8.713800 12.665938 7.041147 8.076665 46 H 4.896769 7.383303 10.108330 3.878880 5.884698 47 H 6.781882 10.856891 14.516530 8.491937 9.724606 48 H 7.107953 9.841412 12.363960 6.144553 8.018072 6 7 8 9 10 6 N 0.000000 7 N 5.128777 0.000000 8 N 6.977078 2.255001 0.000000 9 N 7.611966 10.690350 12.759162 0.000000 10 C 3.201981 2.981201 4.423804 10.330240 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546739 2.429836 3.603241 10.344995 1.548969 13 C 4.651249 3.361886 4.202521 11.777013 1.536031 14 C 3.033969 5.406779 6.925939 10.125867 2.553598 15 C 1.297101 4.929670 6.486097 8.868928 2.546650 16 C 5.508871 4.202351 4.384149 12.882463 2.574553 17 C 5.474630 3.648184 4.514169 12.164905 2.548105 18 C 1.379164 6.025074 7.798705 6.864970 4.409803 19 C 6.841742 5.097179 4.855252 14.181153 3.864371 20 C 6.814172 4.638004 4.972133 13.521391 3.842375 21 C 6.045341 2.199915 1.323248 12.291756 3.533649 22 C 2.313953 6.501252 7.981573 7.766926 4.790920 23 C 7.380047 5.253961 5.111438 14.447253 4.328620 24 C 2.457777 6.734972 8.664371 5.389479 5.513608 25 C 6.438967 1.321936 1.355270 11.794931 4.084959 26 C 3.735787 7.970155 9.815295 4.831764 6.816742 27 C 2.840066 6.456593 8.560095 4.832805 5.542927 28 C 4.873356 8.815513 10.740553 3.509202 7.909228 29 C 4.222727 7.469078 9.602420 3.510193 6.836693 30 C 5.068972 8.593138 10.644468 2.595228 7.918898 31 C 6.470233 9.723396 11.790384 1.159907 9.240174 32 H 3.327751 4.961736 5.978090 10.939365 2.141034 33 H 2.958288 2.719630 4.199309 9.358074 2.164170 34 H 3.984477 3.304807 3.917193 10.987694 2.197616 35 H 2.806596 5.333234 7.109624 9.343505 2.828949 36 H 4.067807 5.511708 6.830685 11.088612 2.770944 37 H 3.275218 6.411636 7.883533 10.193973 3.500334 38 H 3.767293 1.994491 4.084701 9.645638 1.934833 39 H 5.244921 3.546444 4.833600 11.460801 2.712246 40 H 7.577526 5.918599 5.380265 15.024172 4.726070 41 H 7.553716 5.223286 5.576256 13.927967 4.711129 42 H 6.370299 3.227705 2.152409 12.887429 3.924274 43 H 3.356420 7.349208 8.728598 7.731819 5.807145 44 H 7.161159 2.101088 2.150113 11.994326 4.924054 45 H 4.090994 8.427723 10.126025 5.633784 7.124796 46 H 2.470222 5.641763 7.812001 5.650901 4.739326 47 H 5.836340 9.796670 11.662128 3.491277 8.897572 48 H 4.855123 7.553062 9.740998 3.492709 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843074 4.491971 17 C 3.564826 3.640091 1.394835 3.625709 4.911127 18 C 3.672512 4.406960 5.888878 4.292915 2.217589 19 C 4.448665 4.387792 2.448884 4.865584 5.831361 20 C 4.742550 4.799643 2.438428 4.687729 6.166937 21 C 4.829149 2.528576 3.455767 6.032740 5.411966 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528464 24 C 4.940211 5.517355 7.019194 5.351662 3.585572 25 C 5.612378 3.474717 4.082218 6.531043 6.171328 26 C 6.159806 6.697118 8.324841 6.588087 4.722601 27 C 5.223605 5.702497 7.005803 5.439310 4.124995 28 C 7.353195 7.809771 9.421977 7.673059 5.972285 29 C 6.584910 6.972250 8.273926 6.707063 5.509740 30 C 7.536858 7.930486 9.400813 7.725785 6.302171 31 C 8.917548 9.253800 10.702377 9.039736 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623361 34 H 2.745628 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714981 3.778765 3.754286 39 H 3.750656 3.881728 2.129997 3.627301 4.936291 40 H 5.162449 5.067567 3.424270 5.647789 6.474506 41 H 5.623022 5.708150 3.422477 5.388869 7.022416 42 H 4.986645 2.864443 3.751611 6.271703 5.565989 43 H 4.950511 5.418665 7.180142 5.814024 3.496090 44 H 6.467816 4.457815 4.880298 7.254506 7.021401 45 H 6.338988 6.915977 8.606231 6.862056 4.846492 46 H 4.579271 5.054842 6.143972 4.723251 3.723813 47 H 8.289085 8.736006 10.413640 8.629522 6.866354 48 H 7.051658 7.371451 8.509373 7.060979 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150148 6.834365 4.228054 4.783233 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898627 7.768204 1.475717 9.252273 9.141087 25 C 4.679806 4.176694 7.309257 5.291819 4.839188 26 C 9.122446 9.132791 2.510165 10.487815 10.500069 27 C 8.070575 7.526651 2.483628 9.377301 8.904953 28 C 10.311118 10.121035 3.780564 11.669253 11.501254 29 C 9.388984 8.691888 3.763270 10.677536 10.058600 30 C 10.432036 9.925711 4.269778 11.757007 11.303137 31 C 11.779573 11.144969 5.705075 13.089556 12.511967 32 H 2.752652 3.847536 4.310249 3.981529 4.817570 33 H 4.137885 4.472833 3.614601 5.461303 5.724953 34 H 2.924115 4.162139 4.691560 4.203936 5.160132 35 H 4.569073 3.833388 4.108219 5.591184 4.990709 36 H 3.382820 3.002419 5.356052 4.169241 3.852655 37 H 4.562527 4.628516 4.322243 5.530364 5.582848 38 H 3.997693 2.875661 4.910847 5.046246 4.189731 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408178 4.635769 7.084794 4.055939 5.149439 43 H 7.571039 8.316341 2.212137 8.915891 9.573274 44 H 5.564342 4.715876 8.036216 6.059592 5.269559 45 H 9.261014 9.534276 2.740454 10.626895 10.874320 46 H 7.292839 6.555287 2.672250 8.557458 7.925286 47 H 11.250936 11.156313 4.655166 12.616702 12.534239 48 H 9.713945 8.762339 4.630497 10.948693 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836932 2.538235 9.782025 0.000000 25 C 2.090758 7.714248 5.337652 8.011810 0.000000 26 C 8.962213 3.032470 11.089390 1.400410 9.214445 27 C 7.904820 3.763394 9.719279 1.400180 7.717769 28 C 9.991594 4.412566 12.187472 2.421603 10.032149 29 C 9.051621 4.946520 10.949363 2.421763 8.671729 30 C 10.032924 5.208665 12.125534 2.794252 9.787087 31 C 11.264354 6.620028 13.397114 4.229573 10.866884 32 H 4.832399 4.221650 4.844491 5.693783 5.970316 33 H 3.239832 3.839524 6.111255 4.610121 3.884120 34 H 2.644986 4.512841 5.148842 5.949097 4.135965 35 H 6.342226 4.879196 5.738597 4.915897 6.512684 36 H 6.020578 5.792046 4.340018 6.411938 6.495225 37 H 6.910547 4.657972 5.956822 5.393545 7.551830 38 H 3.706194 5.655067 5.089517 5.584811 3.186868 39 H 4.601339 7.259731 3.369525 7.387655 4.190740 40 H 4.716432 8.514386 2.161245 9.971979 6.020272 41 H 5.589509 9.419019 2.144021 9.810778 5.315662 42 H 1.080335 6.930134 4.875683 8.206700 3.150129 43 H 7.622428 1.079864 9.812705 2.942943 8.518559 44 H 3.134926 8.552259 5.900723 8.602964 1.080376 45 H 9.178661 2.745579 11.343458 2.162023 9.655672 46 H 7.215297 4.024585 8.804383 2.146265 6.909372 47 H 10.891878 5.076197 13.183339 3.404404 10.994671 48 H 9.318837 5.884795 11.090357 3.404816 8.700807 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526061 8.390385 33 H 5.750891 4.818761 6.824251 6.056680 6.956158 34 H 7.015407 6.353403 8.221956 7.663016 8.508037 35 H 6.210140 4.757942 7.160889 5.938378 7.045201 36 H 7.669188 6.419496 8.737466 7.657861 8.733880 37 H 6.493494 5.652941 7.607483 6.899587 7.785974 38 H 6.944175 5.172090 7.784640 6.247497 7.483222 39 H 8.780654 6.968219 9.661183 8.040829 9.333626 40 H 11.149556 10.204535 12.379712 11.532005 12.556108 41 H 11.192495 9.447378 12.120997 10.522467 11.817599 42 H 9.263700 8.440795 10.375435 9.645368 10.549602 43 H 2.930445 4.299413 4.259049 5.300297 5.283870 44 H 9.809217 8.158478 10.519578 8.993215 10.147662 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270188 3.313881 0.000000 34 H 9.872140 2.594750 1.778499 0.000000 35 H 8.294536 3.058488 4.278973 4.728824 0.000000 36 H 10.021389 2.493457 4.742651 4.532191 1.775994 37 H 9.104902 2.475120 4.897098 4.856678 1.774472 38 H 8.649761 4.034890 2.569637 3.478565 3.478437 39 H 10.483961 4.302102 4.508540 4.618770 3.515523 40 H 13.915345 4.512834 6.141361 4.679013 6.467924 41 H 12.962920 5.792887 6.572440 6.160342 5.545475 42 H 11.829373 4.755466 3.633467 2.541231 6.740817 43 H 6.623977 5.157245 4.670327 5.287190 5.937304 44 H 11.132165 6.907460 4.774196 5.187606 7.119974 45 H 4.583851 6.829563 6.007277 7.069179 6.643101 46 H 4.598123 5.586618 4.273126 5.818253 3.954999 47 H 2.675286 8.948474 7.739536 9.080435 8.161410 48 H 2.675750 8.057727 6.506952 8.166081 6.183208 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143451 4.684450 2.397746 0.000000 40 H 4.979155 6.186091 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737422 2.494679 4.297680 42 H 6.246848 7.042603 4.523125 5.258042 4.312491 43 H 6.830866 5.624808 6.643515 8.317699 9.353749 44 H 7.182728 8.308134 3.710950 4.566093 6.818810 45 H 7.950121 6.656917 7.497089 9.292695 11.200919 46 H 5.626335 5.096707 4.213131 5.940946 9.436958 47 H 9.706073 8.494140 8.831152 10.722205 13.289953 48 H 7.927365 7.346596 6.302287 8.005911 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546841 4.165933 9.359540 0.000000 45 H 11.636225 9.358138 2.296368 10.332106 0.000000 46 H 8.423864 7.820460 4.765314 7.320206 4.294493 47 H 13.174207 11.229158 4.716388 11.492238 2.455403 48 H 10.457912 10.006277 6.316234 8.899042 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833529 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697074282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275793539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2294 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1627 979. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003185 -0.000002046 2 9 0.000000309 -0.000002074 -0.000000396 3 9 -0.000000289 0.000001767 0.000000306 4 8 -0.000000232 0.000001500 0.000000568 5 7 0.000000392 -0.000000900 0.000002747 6 7 0.000000137 -0.000000307 -0.000001440 7 7 -0.000000174 0.000000443 0.000003879 8 7 0.000000190 -0.000000517 0.000004929 9 7 -0.000000332 0.000001839 -0.000000342 10 6 -0.000000077 0.000000173 0.000000109 11 6 0.000000016 -0.000000347 -0.000001598 12 6 0.000000180 -0.000001114 0.000001340 13 6 -0.000000138 0.000000579 0.000000120 14 6 -0.000000222 0.000001033 -0.000002799 15 6 0.000000103 -0.000001127 -0.000001670 16 6 0.000000152 -0.000000515 -0.000000153 17 6 -0.000000289 0.000002121 0.000000556 18 6 0.000000219 -0.000001387 -0.000001536 19 6 0.000000054 -0.000000167 0.000000004 20 6 -0.000000362 0.000002575 0.000000510 21 6 0.000000362 -0.000001564 0.000003737 22 6 0.000000464 -0.000002920 -0.000002017 23 6 -0.000000257 0.000001412 0.000000238 24 6 0.000000008 -0.000000699 -0.000001372 25 6 -0.000000035 0.000000511 0.000005084 26 6 0.000000207 -0.000001598 -0.000001779 27 6 -0.000000159 0.000000822 -0.000000620 28 6 0.000000164 -0.000000952 -0.000001457 29 6 -0.000000358 0.000001506 -0.000000450 30 6 -0.000000151 0.000000565 -0.000000733 31 6 -0.000000067 0.000001275 -0.000000631 32 1 0.000000184 -0.000001253 -0.000002010 33 1 0.000000231 -0.000001349 0.000001478 34 1 0.000000390 -0.000002344 0.000000950 35 1 -0.000000340 0.000001977 -0.000002485 36 1 -0.000000292 0.000001579 -0.000002789 37 1 -0.000000163 0.000000629 -0.000004028 38 1 -0.000000252 0.000001600 0.000001732 39 1 -0.000000491 0.000003016 0.000000663 40 1 0.000000150 -0.000001082 -0.000000246 41 1 -0.000000602 0.000003778 0.000000750 42 1 0.000000441 -0.000002640 0.000003424 43 1 0.000000587 -0.000003944 -0.000002061 44 1 -0.000000137 0.000001452 0.000005935 45 1 0.000000413 -0.000002790 -0.000002289 46 1 -0.000000219 0.000001530 -0.000000354 47 1 0.000000230 -0.000001634 -0.000001835 48 1 -0.000000418 0.000002727 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001628 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 0.000000053 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.18D-11 DEPred=-9.52D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.11397479D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000027 0.000004 NO Predicted change in Energy=-1.585362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705584 2.595681 2 9 0 -3.549861 -0.990099 1.769180 3 9 0 -6.992515 -0.954752 -1.395869 4 8 0 -0.814894 0.233569 -1.268224 5 7 0 -2.115186 2.018404 0.699874 6 7 0 1.554672 -1.054375 0.250364 7 7 0 -1.846339 2.725102 -0.422582 8 7 0 -3.654756 3.571714 0.625227 9 7 0 8.629449 0.996700 -1.668654 10 6 0 -1.513361 -0.223595 -0.136430 11 6 0 -0.879289 -1.582895 0.286748 12 6 0 -1.363331 0.816516 1.001535 13 6 0 -2.998600 -0.432836 -0.467601 14 6 0 -0.818270 -2.562439 -0.889768 15 6 0 0.488373 -1.411264 0.896977 16 6 0 -3.943183 -0.800813 0.488956 17 6 0 -3.470806 -0.251740 -1.767520 18 6 0 2.657445 -0.985991 1.075778 19 6 0 -5.286574 -0.982290 0.210859 20 6 0 -4.810226 -0.423505 -2.099733 21 6 0 -3.199233 2.529248 1.301060 22 6 0 2.415493 -1.303233 2.383774 23 6 0 -5.696064 -0.785844 -1.098624 24 6 0 3.952181 -0.574308 0.499658 25 6 0 -2.796558 3.644121 -0.421199 26 6 0 5.150539 -0.725533 1.208331 27 6 0 3.987668 -0.017217 -0.784435 28 6 0 6.355402 -0.321157 0.656527 29 6 0 5.187266 0.388650 -1.347559 30 6 0 6.376807 0.239220 -0.626044 31 6 0 7.622609 0.657902 -1.202958 32 1 0 -1.531823 -1.999894 1.058746 33 1 0 -0.308624 1.079673 1.102011 34 1 0 -1.729294 0.428593 1.951042 35 1 0 -0.158132 -2.178174 -1.668072 36 1 0 -1.813832 -2.714021 -1.313557 37 1 0 -0.436551 -3.528310 -0.550769 38 1 0 -1.009708 1.181041 -1.368059 39 1 0 -2.757254 0.025000 -2.533763 40 1 0 -5.983817 -1.264629 0.989185 41 1 0 -5.164382 -0.280509 -3.113264 42 1 0 -3.607893 2.119710 2.213420 43 1 0 3.100206 -1.310139 3.218775 44 1 0 -2.865076 4.390451 -1.199344 45 1 0 5.151560 -1.173667 2.195713 46 1 0 3.060932 0.095272 -1.334406 47 1 0 7.278852 -0.442961 1.210978 48 1 0 5.206573 0.821704 -2.341191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447313 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601471 4.266524 6.292170 0.000000 5 N 5.072933 3.500399 6.084417 2.958007 0.000000 6 N 2.560173 5.326085 8.704850 3.095118 4.807483 7 N 5.961471 4.637729 6.400918 2.826079 1.353369 8 N 7.157619 4.704228 5.976149 4.774221 2.188291 9 N 9.348759 12.810217 15.745741 9.483583 11.049932 10 C 3.851424 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371601 2.391992 3.829813 12 C 3.662663 2.938375 6.369667 2.406744 1.449420 13 C 5.013803 2.370152 4.133453 2.419435 2.855170 14 C 3.921309 4.123573 6.400164 2.821506 5.019271 15 C 1.745436 4.152764 7.837680 3.015307 4.310451 16 C 5.233190 1.352592 3.588132 3.734142 3.366607 17 C 6.249753 3.613817 3.610372 2.745667 3.616531 18 C 2.534640 6.245916 9.961513 4.363349 5.652053 19 C 6.540928 2.333366 2.343623 4.864352 4.393290 20 C 7.397922 4.108289 2.353728 4.133500 4.589549 21 C 5.940819 3.567615 5.813835 4.190040 1.340725 22 C 1.715844 6.005099 10.144839 5.112167 5.864797 23 C 7.495836 3.587786 1.340772 4.989368 4.890919 24 C 3.982047 7.620053 11.114141 5.148114 6.601151 25 C 7.097688 5.180852 6.301244 4.034391 2.089026 26 C 4.706723 8.722471 12.421278 6.529900 7.783218 27 C 4.968613 8.017593 11.037085 4.833379 6.602405 28 C 6.080644 9.989980 13.519640 7.444833 8.787849 29 C 6.287030 9.378294 12.253740 6.004687 7.757183 30 C 6.760104 10.285284 13.444589 7.220319 8.777101 31 C 8.191296 11.677911 14.705092 8.448419 10.014809 32 H 2.775940 2.365773 6.077550 3.304109 4.076251 33 H 3.336587 3.903163 7.419750 2.567141 2.075234 34 H 3.342433 2.315216 6.388815 3.352288 2.059571 35 H 4.387225 4.972932 6.948356 2.531347 5.200817 36 H 4.788410 3.935604 5.469969 3.112590 5.151754 37 H 3.828396 4.638683 7.093523 3.848327 5.928572 38 H 5.213374 4.583502 6.352666 0.972432 2.489901 39 H 6.456335 4.491545 4.493568 2.327628 3.852573 40 H 6.947510 2.570584 2.608060 5.835945 5.082156 41 H 8.350635 5.191191 2.597330 4.752525 5.396538 42 H 5.819474 3.141915 5.825371 4.845639 2.128205 43 H 2.452852 6.813746 11.103345 6.151765 6.680148 44 H 8.044397 6.183153 6.756151 4.635478 3.129852 45 H 4.440707 8.713802 12.665936 7.041147 8.076661 46 H 4.896767 7.383282 10.108320 3.878857 5.884635 47 H 6.781883 10.856886 14.516525 8.491930 9.724582 48 H 7.107951 9.841388 12.363947 6.144529 8.018001 6 7 8 9 10 6 N 0.000000 7 N 5.128760 0.000000 8 N 6.977059 2.255001 0.000000 9 N 7.611966 10.690285 12.759086 0.000000 10 C 3.201973 2.981202 4.423806 10.330219 0.000000 11 C 2.490947 4.471820 5.864109 10.044600 1.558469 12 C 3.546721 2.429836 3.603241 10.344952 1.548969 13 C 4.651244 3.361890 4.202527 11.776996 1.536031 14 C 3.033975 5.406780 6.925944 10.125884 2.553598 15 C 1.297101 4.929669 6.486095 8.868928 2.546650 16 C 5.508867 4.202348 4.384148 12.882446 2.574553 17 C 5.474624 3.648197 4.514186 12.164890 2.548105 18 C 1.379164 6.025061 7.798689 6.864969 4.409798 19 C 6.841739 5.097178 4.855253 14.181137 3.864371 20 C 6.814167 4.638015 4.972152 13.521378 3.842374 21 C 6.045322 2.199915 1.323249 12.291689 3.533650 22 C 2.313953 6.501256 7.981573 7.766925 4.790923 23 C 7.380044 5.253966 5.111449 14.447240 4.328620 24 C 2.457776 6.734943 8.664338 5.389478 5.513598 25 C 6.438949 1.321936 1.355270 11.794855 4.084962 26 C 3.735786 7.970135 9.815271 4.831764 6.816736 27 C 2.840067 6.456538 8.560036 4.832805 5.542908 28 C 4.873355 8.815481 10.740516 3.509203 7.909218 29 C 4.222727 7.469015 9.602350 3.510193 6.836672 30 C 5.068972 8.593086 10.644410 2.595228 7.918881 31 C 6.470232 9.723337 11.790315 1.159907 9.240155 32 H 3.327752 4.961738 5.978093 10.939366 2.141034 33 H 2.958265 2.719630 4.199308 9.358024 2.164170 34 H 3.984460 3.304806 3.917193 10.987652 2.197616 35 H 2.806603 5.333235 7.109628 9.343522 2.828949 36 H 4.067812 5.511710 6.830692 11.088628 2.770945 37 H 3.275230 6.411637 7.883537 10.194005 3.500335 38 H 3.767284 1.994492 4.084701 9.645605 1.934833 39 H 5.244914 3.546463 4.833623 11.460787 2.712246 40 H 7.577524 5.918595 5.380260 15.024156 4.726070 41 H 7.553711 5.223302 5.576281 13.927956 4.711129 42 H 6.370281 3.227705 2.152409 12.887365 3.924275 43 H 3.356420 7.349215 8.728602 7.731817 5.807149 44 H 7.161142 2.101088 2.150113 11.994245 4.924057 45 H 4.090992 8.427719 10.126019 5.633785 7.124795 46 H 2.470224 5.641695 7.811931 5.650901 4.739301 47 H 5.836339 9.796645 11.662097 3.491277 8.897564 48 H 4.855123 7.552983 9.740911 3.492708 7.149206 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898749 3.870191 2.494991 0.000000 16 C 3.168594 3.087738 1.393788 3.843083 4.491972 17 C 3.564822 3.640095 1.394835 3.625704 4.911124 18 C 3.672512 4.406947 5.888875 4.292918 2.217589 19 C 4.448668 4.387791 2.448884 4.865592 5.831362 20 C 4.742546 4.799646 2.438428 4.687725 6.166935 21 C 4.829150 2.528576 3.455771 6.032743 5.411963 22 C 3.915522 4.547904 6.180642 4.770628 2.436396 23 C 5.075024 5.074525 2.792690 5.195459 6.528464 24 C 4.940210 5.517331 7.019186 5.351670 3.585572 25 C 5.612380 3.474717 4.082224 6.531046 6.171327 26 C 6.159805 6.697102 8.324835 6.588089 4.722601 27 C 5.223605 5.702455 7.005788 5.439328 4.124995 28 C 7.353194 7.809748 9.421968 7.673066 5.972284 29 C 6.584909 6.972204 8.273909 6.707083 5.509740 30 C 7.536857 7.930449 9.400799 7.725799 6.302170 31 C 8.917548 9.253760 10.702362 9.039752 7.719359 32 H 1.093468 2.822026 2.633789 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623358 34 H 2.745627 1.089025 2.864094 4.224504 3.068251 35 H 2.166967 4.188971 3.543388 1.090504 2.754197 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778763 3.754288 39 H 3.750648 3.881734 2.129997 3.627289 4.936287 40 H 5.162453 5.067564 3.424270 5.647801 6.474507 41 H 5.623017 5.708155 3.422477 5.388862 7.022413 42 H 4.986645 2.864443 3.751613 6.271706 5.565985 43 H 4.950511 5.418669 7.180144 5.814020 3.496090 44 H 6.467819 4.457815 4.880304 7.254511 7.021401 45 H 6.338986 6.915974 8.606229 6.862051 4.846491 46 H 4.579270 5.054791 6.143954 4.723276 3.723813 47 H 8.289084 8.735987 10.413633 8.629525 6.866354 48 H 7.051658 7.371397 8.509353 7.061004 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629248 6.795508 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507461 4.150161 6.834349 4.228053 4.783246 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898619 7.768197 1.475717 9.252267 9.141080 25 C 4.679805 4.176712 7.309242 5.291820 4.839206 26 C 9.122441 9.132785 2.510165 10.487811 10.500064 27 C 8.070560 7.526639 2.483628 9.377288 8.904943 28 C 10.311110 10.121027 3.780564 11.669246 11.501247 29 C 9.388967 8.691874 3.763269 10.677521 10.058588 30 C 10.432022 9.925699 4.269777 11.756996 11.303127 31 C 11.779557 11.144956 5.705075 13.089542 12.511956 32 H 2.752655 3.847529 4.310250 3.981530 4.817564 33 H 4.137883 4.472836 3.614585 5.461302 5.724956 34 H 2.924113 4.162142 4.691546 4.203935 5.160135 35 H 4.569081 3.833386 4.108222 5.591193 4.990708 36 H 3.382832 3.002411 5.356055 4.169253 3.852650 37 H 4.562536 4.628510 4.322250 5.530372 5.582843 38 H 3.997690 2.875662 4.910843 5.046242 4.189731 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163344 8.900941 3.399592 1.083106 42 H 3.408174 4.635780 7.084777 4.055937 5.149450 43 H 7.571040 8.316342 2.212136 8.915891 9.573274 44 H 5.564341 4.715895 8.036202 6.059593 5.269580 45 H 9.261014 9.534273 2.740454 10.626895 10.874317 46 H 7.292821 6.555273 2.672249 8.557443 7.925274 47 H 11.250930 11.156306 4.655165 12.616697 12.534233 48 H 9.713925 8.762322 4.630496 10.948675 10.096787 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794005 8.842632 0.000000 24 C 7.836901 2.538235 9.782019 0.000000 25 C 2.090758 7.714250 5.337662 8.011779 0.000000 26 C 8.962192 3.032471 11.089386 1.400410 9.214423 27 C 7.904765 3.763392 9.719268 1.400180 7.717711 28 C 9.991560 4.412566 12.187466 2.421603 10.032113 29 C 9.051558 4.946518 10.949351 2.421763 8.671659 30 C 10.032871 5.208664 12.125523 2.794252 9.787029 31 C 11.264293 6.620027 13.397103 4.229573 10.866816 32 H 4.832401 4.221651 4.844489 5.693784 5.970318 33 H 3.239831 3.839527 6.111257 4.610091 3.884119 34 H 2.644986 4.512841 5.148843 5.949074 4.135965 35 H 6.342228 4.879193 5.738602 4.915904 6.512688 36 H 6.020584 5.792044 4.340022 6.411944 6.495231 37 H 6.910549 4.657968 5.956824 5.393560 7.551834 38 H 3.706194 5.655075 5.089515 5.584798 3.186870 39 H 4.601355 7.259731 3.369525 7.387648 4.190764 40 H 4.716426 8.514386 2.161245 9.971973 6.020268 41 H 5.589527 9.419018 2.144021 9.810772 5.315687 42 H 1.080335 6.930132 4.875689 8.206670 3.150129 43 H 7.622431 1.079864 9.812706 2.942942 8.518564 44 H 3.134926 8.552262 5.900735 8.602932 1.080376 45 H 9.178655 2.745581 11.343457 2.162023 9.655666 46 H 7.215232 4.024583 8.804370 2.146265 6.909302 47 H 10.891850 5.076198 13.183334 3.404404 10.994641 48 H 9.318759 5.884793 11.090342 3.404816 8.700719 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073924 7.526062 8.390386 33 H 5.750872 4.818711 6.824223 6.056626 6.956115 34 H 7.015391 6.353364 8.221933 7.662973 8.508002 35 H 6.210140 4.757963 7.160893 5.938400 7.045214 36 H 7.669189 6.419511 8.737472 7.657878 8.733893 37 H 6.493501 5.652971 7.607497 6.899621 7.786000 38 H 6.944167 5.172061 7.784625 6.247463 7.483196 39 H 8.780647 6.968207 9.661174 8.040816 9.333615 40 H 11.149553 10.204523 12.379706 11.531990 12.556097 41 H 11.192490 9.447370 12.120990 10.522457 11.817590 42 H 9.263678 8.440743 10.375403 9.645307 10.549551 43 H 2.930446 4.299410 4.259049 5.300294 5.283868 44 H 9.809193 8.158418 10.519540 8.993141 10.147601 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407676 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270141 3.313882 0.000000 34 H 9.872101 2.594751 1.778499 0.000000 35 H 8.294552 3.058488 4.278968 4.728823 0.000000 36 H 10.021403 2.493458 4.742650 4.532193 1.775994 37 H 9.104931 2.475120 4.897096 4.856678 1.774472 38 H 8.649731 4.034890 2.569638 3.478565 3.478436 39 H 10.483949 4.302093 4.508545 4.618773 3.515513 40 H 13.915332 4.512838 6.141359 4.679010 6.467935 41 H 12.962910 5.792879 6.572444 6.160346 5.545472 42 H 11.829315 4.755468 3.633467 2.541231 6.740819 43 H 6.623975 5.157245 4.670333 5.287192 5.937300 44 H 11.132092 6.907463 4.774195 5.187606 7.119978 45 H 4.583851 6.829564 6.007273 7.069175 6.643094 46 H 4.598123 5.586617 4.273064 5.818206 3.955030 47 H 2.675286 8.948475 7.739514 9.080418 8.161411 48 H 2.675750 8.057728 6.506888 8.166030 6.183237 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813986 0.000000 39 H 3.143435 4.684436 2.397752 0.000000 40 H 4.979170 6.186104 6.023260 4.948233 0.000000 41 H 4.515209 6.282275 4.737424 2.494679 4.297680 42 H 6.246853 7.042605 4.523124 5.258055 4.312484 43 H 6.830863 5.624802 6.643525 8.317700 9.353749 44 H 7.182735 8.308138 3.710952 4.566121 6.818807 45 H 7.950116 6.656912 7.497089 9.292690 11.200919 46 H 5.626356 5.096746 4.213091 5.940933 9.436943 47 H 9.706075 8.494149 8.831141 10.722197 13.289948 48 H 7.927388 7.346637 6.302243 8.005896 11.860397 41 42 43 44 45 41 H 0.000000 42 H 6.046261 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546870 4.165933 9.359546 0.000000 45 H 11.636221 9.358133 2.296374 10.332099 0.000000 46 H 8.423856 7.820399 4.765310 7.320135 4.294493 47 H 13.174200 11.229131 4.716389 11.492206 2.455404 48 H 10.457901 10.006204 6.316231 8.898949 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833519 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703520602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282239865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3508 2981. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003079 -0.000002097 2 9 0.000000371 -0.000002130 -0.000000408 3 9 -0.000000234 0.000001767 0.000000311 4 8 -0.000000214 0.000001530 0.000000508 5 7 0.000000043 -0.000000750 0.000003187 6 7 -0.000000070 -0.000000471 -0.000001488 7 7 0.000000176 0.000000667 0.000003554 8 7 0.000000255 -0.000000934 0.000005173 9 7 -0.000000145 0.000001707 -0.000000404 10 6 0.000000043 0.000000162 0.000000133 11 6 0.000000053 -0.000000374 -0.000001607 12 6 0.000000242 -0.000001326 0.000001376 13 6 0.000000009 0.000000592 0.000000283 14 6 -0.000000195 0.000001086 -0.000002774 15 6 0.000000184 -0.000001103 -0.000001703 16 6 -0.000000059 -0.000000600 -0.000000014 17 6 -0.000000440 0.000002223 0.000000319 18 6 0.000000191 -0.000001338 -0.000001622 19 6 0.000000022 -0.000000258 -0.000000145 20 6 -0.000000483 0.000002612 0.000000564 21 6 0.000000094 -0.000001501 0.000003782 22 6 0.000000391 -0.000002901 -0.000001813 23 6 -0.000000176 0.000001352 0.000000274 24 6 0.000000141 -0.000000673 -0.000001310 25 6 -0.000000065 0.000000566 0.000004918 26 6 0.000000255 -0.000001481 -0.000001687 27 6 -0.000000091 0.000000805 -0.000000721 28 6 0.000000132 -0.000000839 -0.000001657 29 6 -0.000000014 0.000001412 -0.000000381 30 6 -0.000000012 0.000000604 -0.000000933 31 6 -0.000000641 0.000001245 -0.000000398 32 1 0.000000144 -0.000001279 -0.000001981 33 1 0.000000250 -0.000001342 0.000001423 34 1 0.000000398 -0.000002320 0.000000981 35 1 -0.000000363 0.000001970 -0.000002465 36 1 -0.000000310 0.000001571 -0.000002801 37 1 -0.000000167 0.000000657 -0.000004033 38 1 -0.000000216 0.000001637 0.000001693 39 1 -0.000000460 0.000003158 0.000000678 40 1 0.000000209 -0.000001149 -0.000000287 41 1 -0.000000582 0.000003837 0.000000791 42 1 0.000000529 -0.000002604 0.000003232 43 1 0.000000598 -0.000003929 -0.000002029 44 1 -0.000000134 0.000001446 0.000005898 45 1 0.000000390 -0.000002674 -0.000002254 46 1 -0.000000286 0.000001471 -0.000000388 47 1 0.000000199 -0.000001581 -0.000001794 48 1 -0.000000434 0.000002560 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000001624 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 0.000000140 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= 3.00D-11 DEPred=-1.59D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.05175497D-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= 3.08488917D-03 Quartic linear search produced a step of -0.73963. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 0.00000 -0.00000 0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A19 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A31 1.92865 0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 -0.00000 0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 A41 2.15869 -0.00000 -0.00000 0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 0.00000 2.04665 A49 2.11184 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A50 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A54 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 0.00000 2.25093 A60 2.06835 -0.00000 -0.00000 0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 -0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 -0.00000 0.00000 2.10162 A71 2.07426 0.00000 -0.00000 0.00000 -0.00000 2.07425 A72 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 -0.00000 0.00000 0.00000 2.07731 A74 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 0.00000 2.08868 A76 2.09939 -0.00000 -0.00000 0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A79 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13981 0.00000 -0.00000 -0.00000 -0.00000 3.13981 D3 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 -0.00000 0.00000 3.12244 D5 -2.84102 0.00000 0.00000 0.00000 0.00000 -2.84102 D6 -0.75540 -0.00000 0.00000 0.00000 0.00000 -0.75540 D7 1.35833 0.00000 0.00000 0.00000 0.00000 1.35833 D8 3.03714 -0.00000 -0.00000 0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02876 -0.00000 0.00000 -0.00000 0.00000 -1.02876 D11 1.05701 -0.00000 0.00000 -0.00000 0.00000 1.05701 D12 3.12069 -0.00000 0.00000 -0.00000 0.00000 3.12070 D13 1.97175 -0.00000 -0.00000 0.00000 -0.00000 1.97175 D14 -2.22567 -0.00000 -0.00000 0.00000 -0.00000 -2.22567 D15 -0.16198 -0.00000 -0.00000 0.00000 -0.00000 -0.16198 D16 -0.01635 0.00000 -0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 -0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 -0.00000 0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 -0.00000 -0.00000 -0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 -0.00000 0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 -0.00000 -0.00000 -0.00000 -0.91780 D31 1.25300 -0.00000 -0.00000 -0.00000 -0.00000 1.25300 D32 -2.98440 -0.00000 -0.00000 -0.00000 -0.00000 -2.98440 D33 -2.98849 -0.00000 -0.00000 -0.00000 -0.00000 -2.98849 D34 -0.81768 -0.00000 -0.00000 -0.00000 -0.00000 -0.81769 D35 1.22810 -0.00000 -0.00000 -0.00000 -0.00000 1.22809 D36 1.17815 -0.00000 -0.00000 -0.00000 -0.00000 1.17815 D37 -2.93423 -0.00000 -0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88845 -0.00000 -0.00000 -0.00000 -0.00000 -0.88846 D39 1.23164 0.00000 0.00000 -0.00000 0.00000 1.23164 D40 -0.85245 -0.00000 0.00000 -0.00000 0.00000 -0.85245 D41 -2.95949 -0.00000 0.00000 -0.00000 0.00000 -2.95949 D42 -2.99692 0.00000 0.00000 -0.00000 -0.00000 -2.99692 D43 1.20217 0.00000 0.00000 -0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 -0.00000 0.00000 -0.90487 D45 -0.88696 0.00000 0.00000 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0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 -0.00001 0.00000 -0.00001 -2.92709 D90 0.21617 -0.00000 -0.00001 0.00000 -0.00001 0.21617 D91 0.22937 -0.00000 -0.00001 0.00000 -0.00001 0.22936 D92 -2.91056 -0.00000 -0.00001 0.00000 -0.00001 -2.91057 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D96 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 -0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 -0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 -0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 -0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.143273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705556 2.595684 2 9 0 -3.549861 -0.990123 1.769173 3 9 0 -6.992510 -0.954766 -1.395882 4 8 0 -0.814895 0.233587 -1.268216 5 7 0 -2.115204 2.018406 0.699886 6 7 0 1.554676 -1.054368 0.250364 7 7 0 -1.846357 2.725109 -0.422568 8 7 0 -3.654784 3.571705 0.625238 9 7 0 8.629467 0.996649 -1.668668 10 6 0 -1.513363 -0.223586 -0.136426 11 6 0 -0.879284 -1.582885 0.286747 12 6 0 -1.363343 0.816521 1.001545 13 6 0 -2.998600 -0.432833 -0.467602 14 6 0 -0.818261 -2.562424 -0.889772 15 6 0 0.488376 -1.411249 0.896978 16 6 0 -3.943182 -0.800827 0.488950 17 6 0 -3.470805 -0.251726 -1.767520 18 6 0 2.657449 -0.985978 1.075778 19 6 0 -5.286571 -0.982310 0.210849 20 6 0 -4.810223 -0.423496 -2.099737 21 6 0 -3.199256 2.529240 1.301070 22 6 0 2.415494 -1.303208 2.383777 23 6 0 -5.696061 -0.785853 -1.098633 24 6 0 3.952187 -0.574305 0.499657 25 6 0 -2.796583 3.644121 -0.421185 26 6 0 5.150542 -0.725520 1.208336 27 6 0 3.987680 -0.017237 -0.784445 28 6 0 6.355408 -0.321157 0.656529 29 6 0 5.187281 0.388618 -1.347573 30 6 0 6.376819 0.239197 -0.626052 31 6 0 7.622625 0.657864 -1.202969 32 1 0 -1.531817 -1.999889 1.058745 33 1 0 -0.308638 1.079683 1.102025 34 1 0 -1.729306 0.428591 1.951048 35 1 0 -0.158125 -2.178153 -1.668075 36 1 0 -1.813823 -2.714009 -1.313561 37 1 0 -0.436537 -3.528294 -0.550777 38 1 0 -1.009713 1.181058 -1.368047 39 1 0 -2.757255 0.025027 -2.533759 40 1 0 -5.983814 -1.264662 0.989170 41 1 0 -5.164379 -0.280491 -3.113267 42 1 0 -3.607916 2.119697 2.213427 43 1 0 3.100205 -1.310109 3.218780 44 1 0 -2.865104 4.390453 -1.199328 45 1 0 5.151559 -1.173637 2.195726 46 1 0 3.060946 0.095245 -1.334421 47 1 0 7.278856 -0.442954 1.210986 48 1 0 5.206592 0.821654 -2.341213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601463 4.266524 6.292171 0.000000 5 N 5.072921 3.500408 6.084415 2.958007 0.000000 6 N 2.560173 5.326087 8.704852 3.095122 4.807497 7 N 5.961458 4.637736 6.400915 2.826078 1.353369 8 N 7.157607 4.704239 5.976143 4.774219 2.188291 9 N 9.348760 12.810232 15.745749 9.483597 11.049977 10 C 3.851417 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371601 2.391991 3.829813 12 C 3.662651 2.938380 6.369666 2.406744 1.449421 13 C 5.013799 2.370152 4.133453 2.419435 2.855169 14 C 3.921314 4.123561 6.400162 2.821508 5.019270 15 C 1.745436 4.152761 7.837681 3.015305 4.310453 16 C 5.233186 1.352592 3.588132 3.734142 3.366611 17 C 6.249752 3.613817 3.610372 2.745668 3.616524 18 C 2.534640 6.245919 9.961515 4.363349 5.652064 19 C 6.540926 2.333366 2.343623 4.864352 4.393293 20 C 7.397922 4.108289 2.353728 4.133501 4.589543 21 C 5.940808 3.567626 5.813830 4.190039 1.340725 22 C 1.715843 6.005099 10.144839 5.112162 5.864796 23 C 7.495835 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620059 11.114145 5.148120 6.601172 25 C 7.097675 5.180860 6.301238 4.034389 2.089026 26 C 4.706723 8.722475 12.421281 6.529903 7.783233 27 C 4.968614 8.017605 11.037092 4.833392 6.602444 28 C 6.080643 9.989987 13.519644 7.444839 8.787872 29 C 6.287031 9.378309 12.253747 6.004702 7.757227 30 C 6.760104 10.285296 13.444596 7.220330 8.777138 31 C 8.191296 11.677924 14.705100 8.448432 10.014851 32 H 2.775941 2.365764 6.077553 3.304109 4.076250 33 H 3.336572 3.903166 7.419749 2.567141 2.075234 34 H 3.342423 2.315221 6.388814 3.352288 2.059572 35 H 4.387230 4.972922 6.948351 2.531348 5.200817 36 H 4.788415 3.935589 5.469965 3.112593 5.151752 37 H 3.828406 4.638671 7.093521 3.848327 5.928572 38 H 5.213363 4.583506 6.352667 0.972432 2.489901 39 H 6.456335 4.491545 4.493568 2.327629 3.852563 40 H 6.947508 2.570584 2.608060 5.835946 5.082161 41 H 8.350636 5.191191 2.597330 4.752526 5.396529 42 H 5.819464 3.141927 5.825367 4.845638 2.128205 43 H 2.452852 6.813745 11.103345 6.151759 6.680144 44 H 8.044384 6.183161 6.756144 4.635476 3.129852 45 H 4.440705 8.713801 12.665938 7.041147 8.076665 46 H 4.896768 7.383298 10.108327 3.878874 5.884682 47 H 6.781883 10.856891 14.516529 8.491935 9.724602 48 H 7.107952 9.841406 12.363957 6.144547 8.018055 6 7 8 9 10 6 N 0.000000 7 N 5.128773 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611966 10.690334 12.759144 0.000000 10 C 3.201979 2.981201 4.423805 10.330235 0.000000 11 C 2.490947 4.471819 5.864108 10.044601 1.558469 12 C 3.546735 2.429836 3.603241 10.344986 1.548969 13 C 4.651248 3.361888 4.202524 11.777009 1.536031 14 C 3.033970 5.406779 6.925941 10.125870 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508870 4.202351 4.384151 12.882459 2.574553 17 C 5.474628 3.648188 4.514174 12.164901 2.548105 18 C 1.379164 6.025070 7.798701 6.864970 4.409802 19 C 6.841741 5.097180 4.855255 14.181149 3.864371 20 C 6.814171 4.638007 4.972138 13.521387 3.842374 21 C 6.045337 2.199915 1.323249 12.291740 3.533649 22 C 2.313953 6.501252 7.981573 7.766925 4.790921 23 C 7.380047 5.253963 5.111443 14.447250 4.328620 24 C 2.457777 6.734965 8.664363 5.389479 5.513606 25 C 6.438962 1.321936 1.355270 11.794912 4.084960 26 C 3.735787 7.970150 9.815290 4.831764 6.816741 27 C 2.840067 6.456579 8.560080 4.832805 5.542922 28 C 4.873355 8.815506 10.740545 3.509202 7.909226 29 C 4.222727 7.469062 9.602403 3.510193 6.836688 30 C 5.068972 8.593125 10.644454 2.595228 7.918894 31 C 6.470232 9.723381 11.790367 1.159907 9.240170 32 H 3.327752 4.961736 5.978092 10.939366 2.141034 33 H 2.958283 2.719630 4.199309 9.358064 2.164170 34 H 3.984474 3.304806 3.917193 10.987685 2.197616 35 H 2.806598 5.333235 7.109626 9.343509 2.828949 36 H 4.067808 5.511709 6.830687 11.088616 2.770945 37 H 3.275221 6.411636 7.883535 10.193980 3.500334 38 H 3.767290 1.994491 4.084700 9.645630 1.934833 39 H 5.244920 3.546449 4.833606 11.460797 2.712246 40 H 7.577526 5.918600 5.380267 15.024168 4.726070 41 H 7.553715 5.223290 5.576263 13.927963 4.711129 42 H 6.370295 3.227705 2.152409 12.887415 3.924275 43 H 3.356420 7.349209 8.728599 7.731819 5.807146 44 H 7.161154 2.101088 2.150113 11.994305 4.924055 45 H 4.090993 8.427723 10.126025 5.633785 7.124796 46 H 2.470223 5.641745 7.811982 5.650901 4.739319 47 H 5.836339 9.796665 11.662121 3.491277 8.897571 48 H 4.855123 7.553042 9.740976 3.492709 7.149225 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843076 4.491971 17 C 3.564825 3.640092 1.394835 3.625708 4.911126 18 C 3.672512 4.406958 5.888878 4.292916 2.217589 19 C 4.448666 4.387792 2.448884 4.865585 5.831361 20 C 4.742549 4.799643 2.438428 4.687728 6.166937 21 C 4.829150 2.528576 3.455769 6.032741 5.411966 22 C 3.915522 4.547903 6.180641 4.770630 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528464 24 C 4.940211 5.517350 7.019192 5.351664 3.585572 25 C 5.612378 3.474717 4.082221 6.531044 6.171327 26 C 6.159806 6.697115 8.324840 6.588086 4.722601 27 C 5.223605 5.702487 7.005799 5.439314 4.124995 28 C 7.353195 7.809767 9.421975 7.673060 5.972284 29 C 6.584910 6.972239 8.273922 6.707068 5.509740 30 C 7.536858 7.930478 9.400810 7.725788 6.302171 31 C 8.917548 9.253792 10.702374 9.039740 7.719359 32 H 1.093467 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182333 2.623360 34 H 2.745627 1.089025 2.864093 4.224504 3.068256 35 H 2.166967 4.188973 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714981 3.778764 3.754286 39 H 3.750654 3.881729 2.129997 3.627298 4.936290 40 H 5.162449 5.067567 3.424270 5.647791 6.474506 41 H 5.623021 5.708151 3.422477 5.388868 7.022416 42 H 4.986646 2.864443 3.751612 6.271704 5.565989 43 H 4.950511 5.418667 7.180143 5.814023 3.496090 44 H 6.467817 4.457815 4.880301 7.254508 7.021401 45 H 6.338987 6.915977 8.606231 6.862053 4.846492 46 H 4.579271 5.054830 6.143968 4.723257 3.723813 47 H 8.289084 8.736003 10.413639 8.629521 6.866354 48 H 7.051658 7.371438 8.509368 7.060986 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795511 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507464 4.150151 6.834362 4.228055 4.783236 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898625 7.768202 1.475717 9.252272 9.141085 25 C 4.679808 4.176700 7.309253 5.291822 4.839194 26 C 9.122445 9.132789 2.510165 10.487815 10.500068 27 C 8.070571 7.526648 2.483628 9.377298 8.904950 28 C 10.311116 10.121033 3.780564 11.669252 11.501252 29 C 9.388980 8.691884 3.763269 10.677532 10.058597 30 C 10.432032 9.925707 4.269777 11.757005 11.303134 31 C 11.779569 11.144966 5.705075 13.089552 12.511964 32 H 2.752653 3.847534 4.310249 3.981529 4.817569 33 H 4.137884 4.472834 3.614597 5.461303 5.724954 34 H 2.924115 4.162139 4.691558 4.203935 5.160132 35 H 4.569074 3.833387 4.108219 5.591185 4.990708 36 H 3.382822 3.002417 5.356053 4.169243 3.852654 37 H 4.562529 4.628515 4.322245 5.530365 5.582847 38 H 3.997692 2.875661 4.910845 5.046245 4.189731 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408178 4.635772 7.084791 4.055940 5.149442 43 H 7.571039 8.316342 2.212137 8.915891 9.573274 44 H 5.564344 4.715882 8.036212 6.059595 5.269566 45 H 9.261014 9.534275 2.740454 10.626895 10.874320 46 H 7.292834 6.555283 2.672249 8.557454 7.925283 47 H 11.250935 11.156312 4.655165 12.616701 12.534237 48 H 9.713940 8.762334 4.630496 10.948689 10.096797 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794001 8.842633 0.000000 24 C 7.836925 2.538235 9.782023 0.000000 25 C 2.090758 7.714248 5.337656 8.011802 0.000000 26 C 8.962209 3.032470 11.089389 1.400410 9.214440 27 C 7.904807 3.763393 9.719276 1.400180 7.717754 28 C 9.991587 4.412566 12.187471 2.421603 10.032140 29 C 9.051606 4.946519 10.949360 2.421763 8.671711 30 C 10.032912 5.208664 12.125531 2.794252 9.787073 31 C 11.264340 6.620028 13.397111 4.229573 10.866867 32 H 4.832400 4.221651 4.844491 5.693783 5.970317 33 H 3.239832 3.839525 6.111256 4.610114 3.884119 34 H 2.644986 4.512842 5.148842 5.949093 4.135965 35 H 6.342227 4.879195 5.738597 4.915899 6.512685 36 H 6.020580 5.792045 4.340018 6.411939 6.495227 37 H 6.910548 4.657971 5.956822 5.393548 7.551831 38 H 3.706194 5.655069 5.089517 5.584807 3.186868 39 H 4.601343 7.259731 3.369525 7.387653 4.190746 40 H 4.716432 8.514386 2.161245 9.971978 6.020274 41 H 5.589514 9.419019 2.144021 9.810776 5.315670 42 H 1.080335 6.930135 4.875685 8.206694 3.150129 43 H 7.622429 1.079864 9.812706 2.942942 8.518559 44 H 3.134926 8.552259 5.900728 8.602955 1.080376 45 H 9.178661 2.745580 11.343458 2.162023 9.655671 46 H 7.215280 4.024584 8.804379 2.146265 6.909353 47 H 10.891873 5.076197 13.183338 3.404404 10.994664 48 H 9.318818 5.884794 11.090353 3.404816 8.700784 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073923 7.526061 8.390386 33 H 5.750888 4.818750 6.824245 6.056667 6.956149 34 H 7.015405 6.353394 8.221953 7.663007 8.508031 35 H 6.210140 4.757947 7.160889 5.938383 7.045204 36 H 7.669187 6.419500 8.737467 7.657865 8.733883 37 H 6.493495 5.652948 7.607485 6.899595 7.785980 38 H 6.944173 5.172083 7.784637 6.247489 7.483216 39 H 8.780652 6.968215 9.661180 8.040825 9.333623 40 H 11.149556 10.204532 12.379711 11.532001 12.556106 41 H 11.192494 9.447375 12.120995 10.522464 11.817596 42 H 9.263696 8.440782 10.375429 9.645354 10.549591 43 H 2.930445 4.299412 4.259049 5.300296 5.283870 44 H 9.809211 8.158462 10.519568 8.993195 10.147646 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270178 3.313881 0.000000 34 H 9.872132 2.594750 1.778499 0.000000 35 H 8.294539 3.058488 4.278972 4.728824 0.000000 36 H 10.021392 2.493457 4.742651 4.532192 1.775994 37 H 9.104908 2.475120 4.897098 4.856678 1.774472 38 H 8.649753 4.034890 2.569637 3.478565 3.478437 39 H 10.483958 4.302100 4.508541 4.618770 3.515521 40 H 13.915342 4.512835 6.141361 4.679012 6.467926 41 H 12.962917 5.792885 6.572441 6.160342 5.545474 42 H 11.829360 4.755467 3.633467 2.541231 6.740818 43 H 6.623976 5.157245 4.670329 5.287192 5.937303 44 H 11.132146 6.907461 4.774195 5.187606 7.119975 45 H 4.583851 6.829563 6.007278 7.069180 6.643099 46 H 4.598123 5.586618 4.273111 5.818242 3.955007 47 H 2.675286 8.948474 7.739532 9.080433 8.161409 48 H 2.675750 8.057728 6.506937 8.166070 6.183215 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143448 4.684447 2.397748 0.000000 40 H 4.979157 6.186093 6.023263 4.948233 0.000000 41 H 4.515217 6.282283 4.737423 2.494679 4.297680 42 H 6.246850 7.042604 4.523124 5.258045 4.312491 43 H 6.830865 5.624806 6.643517 8.317699 9.353749 44 H 7.182731 8.308135 3.710950 4.566101 6.818812 45 H 7.950119 6.656914 7.497089 9.292694 11.200919 46 H 5.626341 5.096717 4.213121 5.940942 9.436954 47 H 9.706072 8.494141 8.831150 10.722203 13.289952 48 H 7.927371 7.346606 6.302276 8.005907 11.860411 41 42 43 44 45 41 H 0.000000 42 H 6.046250 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546850 4.165933 9.359540 0.000000 45 H 11.636224 9.358139 2.296370 10.332104 0.000000 46 H 8.423861 7.820445 4.765312 7.320186 4.294493 47 H 13.174205 11.229153 4.716388 11.492230 2.455403 48 H 10.457908 10.006259 6.316233 8.899017 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833526 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2697992870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276712170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000478 -0.000003131 -0.000002071 2 9 0.000000333 -0.000002076 -0.000000407 3 9 -0.000000261 0.000001774 0.000000313 4 8 -0.000000227 0.000001459 0.000000548 5 7 0.000000054 -0.000000745 0.000002995 6 7 0.000000002 -0.000000392 -0.000001495 7 7 0.000000044 0.000000524 0.000003701 8 7 0.000000167 -0.000000821 0.000005204 9 7 -0.000000303 0.000001777 -0.000000346 10 6 -0.000000010 0.000000163 0.000000132 11 6 0.000000035 -0.000000365 -0.000001635 12 6 0.000000220 -0.000001224 0.000001374 13 6 -0.000000075 0.000000581 0.000000189 14 6 -0.000000207 0.000001063 -0.000002812 15 6 0.000000161 -0.000001094 -0.000001667 16 6 0.000000046 -0.000000551 -0.000000077 17 6 -0.000000347 0.000002158 0.000000453 18 6 0.000000204 -0.000001349 -0.000001598 19 6 0.000000060 -0.000000191 -0.000000048 20 6 -0.000000413 0.000002576 0.000000520 21 6 0.000000294 -0.000001537 0.000003773 22 6 0.000000415 -0.000002945 -0.000001868 23 6 -0.000000242 0.000001384 0.000000263 24 6 0.000000147 -0.000000695 -0.000001309 25 6 0.000000038 0.000000529 0.000004919 26 6 0.000000189 -0.000001579 -0.000001734 27 6 -0.000000128 0.000000831 -0.000000681 28 6 0.000000102 -0.000000959 -0.000001432 29 6 -0.000000254 0.000001484 -0.000000455 30 6 -0.000000152 0.000000609 -0.000000872 31 6 -0.000000161 0.000001303 -0.000000591 32 1 0.000000163 -0.000001265 -0.000001984 33 1 0.000000250 -0.000001346 0.000001457 34 1 0.000000396 -0.000002327 0.000000941 35 1 -0.000000362 0.000001964 -0.000002461 36 1 -0.000000292 0.000001578 -0.000002790 37 1 -0.000000168 0.000000643 -0.000004028 38 1 -0.000000240 0.000001651 0.000001707 39 1 -0.000000475 0.000003074 0.000000660 40 1 0.000000177 -0.000001111 -0.000000268 41 1 -0.000000596 0.000003802 0.000000763 42 1 0.000000503 -0.000002585 0.000003263 43 1 0.000000598 -0.000003938 -0.000002052 44 1 -0.000000145 0.000001480 0.000005888 45 1 0.000000408 -0.000002721 -0.000002297 46 1 -0.000000258 0.000001498 -0.000000377 47 1 0.000000252 -0.000001602 -0.000001804 48 1 -0.000000420 0.000002645 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 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= -1.91D-11 DEPred=-6.14D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.14782123D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 -0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 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D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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=-4.704826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705538 2.595685 2 9 0 -3.549860 -0.990135 1.769169 3 9 0 -6.992508 -0.954775 -1.395888 4 8 0 -0.814896 0.233599 -1.268211 5 7 0 -2.115216 2.018407 0.699894 6 7 0 1.554680 -1.054362 0.250363 7 7 0 -1.846372 2.725114 -0.422558 8 7 0 -3.654805 3.571697 0.625249 9 7 0 8.629481 0.996614 -1.668676 10 6 0 -1.513364 -0.223579 -0.136424 11 6 0 -0.879281 -1.582877 0.286745 12 6 0 -1.363349 0.816525 1.001550 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818254 -2.562413 -0.889777 15 6 0 0.488378 -1.411240 0.896977 16 6 0 -3.943181 -0.800834 0.488947 17 6 0 -3.470805 -0.251718 -1.767520 18 6 0 2.657451 -0.985970 1.075778 19 6 0 -5.286569 -0.982322 0.210843 20 6 0 -4.810222 -0.423491 -2.099739 21 6 0 -3.199272 2.529233 1.301078 22 6 0 2.415494 -1.303193 2.383778 23 6 0 -5.696059 -0.785858 -1.098637 24 6 0 3.952192 -0.574304 0.499656 25 6 0 -2.796603 3.644120 -0.421175 26 6 0 5.150544 -0.725510 1.208342 27 6 0 3.987689 -0.017253 -0.784454 28 6 0 6.355412 -0.321155 0.656533 29 6 0 5.187292 0.388593 -1.347583 30 6 0 6.376828 0.239180 -0.626056 31 6 0 7.622636 0.657838 -1.202976 32 1 0 -1.531813 -1.999886 1.058741 33 1 0 -0.308645 1.079691 1.102031 34 1 0 -1.729311 0.428591 1.951052 35 1 0 -0.158120 -2.178138 -1.668078 36 1 0 -1.813816 -2.714000 -1.313567 37 1 0 -0.436528 -3.528283 -0.550784 38 1 0 -1.009718 1.181070 -1.368040 39 1 0 -2.757255 0.025044 -2.533757 40 1 0 -5.983811 -1.264681 0.989163 41 1 0 -5.164378 -0.280481 -3.113268 42 1 0 -3.607930 2.119686 2.213434 43 1 0 3.100204 -1.310091 3.218782 44 1 0 -2.865128 4.390453 -1.199316 45 1 0 5.151558 -1.173612 2.195738 46 1 0 3.060957 0.095222 -1.334435 47 1 0 7.278859 -0.442945 1.210994 48 1 0 5.206607 0.821615 -2.341229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447301 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601458 4.266524 6.292171 0.000000 5 N 5.072912 3.500411 6.084413 2.958008 0.000000 6 N 2.560173 5.326089 8.704853 3.095126 4.807507 7 N 5.961449 4.637737 6.400911 2.826078 1.353370 8 N 7.157598 4.704240 5.976135 4.774219 2.188291 9 N 9.348760 12.810242 15.745757 9.483608 11.050009 10 C 3.851413 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111416 6.371601 2.391991 3.829814 12 C 3.662642 2.938382 6.369665 2.406744 1.449421 13 C 5.013796 2.370152 4.133453 2.419435 2.855168 14 C 3.921318 4.123556 6.400160 2.821508 5.019270 15 C 1.745436 4.152760 7.837681 3.015304 4.310455 16 C 5.233183 1.352592 3.588132 3.734143 3.366612 17 C 6.249750 3.613817 3.610372 2.745668 3.616521 18 C 2.534640 6.245920 9.961516 4.363351 5.652072 19 C 6.540922 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108290 2.353728 4.133502 4.589539 21 C 5.940798 3.567628 5.813826 4.190039 1.340725 22 C 1.715843 6.005097 10.144839 5.112160 5.864795 23 C 7.495833 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620063 11.114148 5.148125 6.601188 25 C 7.097666 5.180861 6.301231 4.034389 2.089026 26 C 4.706722 8.722476 12.421283 6.529907 7.783242 27 C 4.968615 8.017614 11.037097 4.833402 6.602473 28 C 6.080643 9.989990 13.519648 7.444845 8.787887 29 C 6.287031 9.378318 12.253754 6.004714 7.757260 30 C 6.760105 10.285303 13.444602 7.220339 8.777164 31 C 8.191297 11.677933 14.705106 8.448443 10.014880 32 H 2.775941 2.365760 6.077553 3.304109 4.076249 33 H 3.336563 3.903168 7.419748 2.567141 2.075234 34 H 3.342414 2.315224 6.388814 3.352288 2.059572 35 H 4.387234 4.972918 6.948350 2.531348 5.200818 36 H 4.788418 3.935584 5.469963 3.112593 5.151751 37 H 3.828414 4.638665 7.093519 3.848327 5.928571 38 H 5.213356 4.583507 6.352667 0.972432 2.489902 39 H 6.456333 4.491545 4.493568 2.327629 3.852559 40 H 6.947504 2.570585 2.608060 5.835946 5.082163 41 H 8.350635 5.191191 2.597330 4.752526 5.396525 42 H 5.819454 3.141930 5.825364 4.845638 2.128205 43 H 2.452851 6.813743 11.103344 6.151756 6.680142 44 H 8.044376 6.183161 6.756135 4.635476 3.129852 45 H 4.440704 8.713799 12.665938 7.041148 8.076666 46 H 4.896770 7.383309 10.108334 3.878888 5.884717 47 H 6.781882 10.856893 14.516532 8.491940 9.724613 48 H 7.107953 9.841419 12.363965 6.144561 8.018094 6 7 8 9 10 6 N 0.000000 7 N 5.128783 0.000000 8 N 6.977084 2.255001 0.000000 9 N 7.611966 10.690371 12.759186 0.000000 10 C 3.201984 2.981200 4.423803 10.330246 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546744 2.429836 3.603241 10.345008 1.548969 13 C 4.651251 3.361885 4.202520 11.777019 1.536031 14 C 3.033966 5.406779 6.925938 10.125861 2.553598 15 C 1.297101 4.929670 6.486097 8.868928 2.546650 16 C 5.508872 4.202351 4.384149 12.882468 2.574552 17 C 5.474632 3.648182 4.514166 12.164910 2.548105 18 C 1.379164 6.025079 7.798710 6.864970 4.409805 19 C 6.841743 5.097178 4.855252 14.181158 3.864370 20 C 6.814173 4.638001 4.972129 13.521396 3.842375 21 C 6.045346 2.199915 1.323249 12.291776 3.533648 22 C 2.313953 6.501252 7.981572 7.766926 4.790920 23 C 7.380048 5.253960 5.111436 14.447258 4.328620 24 C 2.457777 6.734982 8.664381 5.389479 5.513611 25 C 6.438973 1.321936 1.355270 11.794955 4.084958 26 C 3.735787 7.970161 9.815302 4.831764 6.816745 27 C 2.840066 6.456610 8.560113 4.832805 5.542933 28 C 4.873356 8.815524 10.740564 3.509202 7.909232 29 C 4.222727 7.469099 9.602442 3.510193 6.836699 30 C 5.068972 8.593154 10.644487 2.595228 7.918903 31 C 6.470233 9.723415 11.790405 1.159907 9.240180 32 H 3.327751 4.961735 5.978089 10.939365 2.141034 33 H 2.958294 2.719631 4.199309 9.358089 2.164170 34 H 3.984481 3.304806 3.917193 10.987705 2.197616 35 H 2.806594 5.333235 7.109624 9.343500 2.828949 36 H 4.067805 5.511707 6.830683 11.088607 2.770944 37 H 3.275214 6.411636 7.883532 10.193964 3.500334 38 H 3.767297 1.994492 4.084701 9.645650 1.934833 39 H 5.244924 3.546441 4.833597 11.460806 2.712247 40 H 7.577527 5.918599 5.380265 15.024176 4.726070 41 H 7.553718 5.223283 5.576252 13.927971 4.711129 42 H 6.370304 3.227705 2.152409 12.887447 3.924274 43 H 3.356420 7.349207 8.728597 7.731820 5.807145 44 H 7.161165 2.101088 2.150113 11.994352 4.924053 45 H 4.090994 8.427726 10.126027 5.633784 7.124797 46 H 2.470222 5.641784 7.812023 5.650902 4.739333 47 H 5.836340 9.796679 11.662137 3.491276 8.897575 48 H 4.855122 7.553087 9.741025 3.492709 7.149239 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843072 4.491971 17 C 3.564826 3.640091 1.394835 3.625710 4.911127 18 C 3.672512 4.406964 5.888880 4.292914 2.217589 19 C 4.448664 4.387792 2.448884 4.865582 5.831361 20 C 4.742550 4.799642 2.438428 4.687729 6.166938 21 C 4.829148 2.528576 3.455767 6.032739 5.411967 22 C 3.915522 4.547902 6.180640 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195455 6.528464 24 C 4.940211 5.517362 7.019196 5.351659 3.585572 25 C 5.612377 3.474717 4.082216 6.531042 6.171328 26 C 6.159807 6.697122 8.324843 6.588086 4.722602 27 C 5.223605 5.702509 7.005808 5.439304 4.124995 28 C 7.353195 7.809778 9.421980 7.673057 5.972285 29 C 6.584910 6.972263 8.273931 6.707057 5.509740 30 C 7.536858 7.930496 9.400817 7.725781 6.302171 31 C 8.917548 9.253812 10.702382 9.039731 7.719360 32 H 1.093467 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188973 3.543384 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224087 2.423408 2.714980 3.778764 3.754286 39 H 3.750657 3.881728 2.129997 3.627303 4.936292 40 H 5.162447 5.067568 3.424270 5.647787 6.474505 41 H 5.623023 5.708149 3.422477 5.388870 7.022417 42 H 4.986644 2.864443 3.751610 6.271702 5.565989 43 H 4.950511 5.418664 7.180141 5.814025 3.496090 44 H 6.467816 4.457815 4.880296 7.254506 7.021402 45 H 6.338988 6.915977 8.606231 6.862057 4.846493 46 H 4.579270 5.054858 6.143978 4.723243 3.723813 47 H 8.289085 8.736011 10.413642 8.629520 6.866354 48 H 7.051657 7.371467 8.509380 7.060971 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795513 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507464 4.150146 6.834370 4.228054 4.783231 22 C 6.653983 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898629 7.768207 1.475717 9.252275 9.141089 25 C 4.679805 4.176691 7.309262 5.291818 4.839184 26 C 9.122447 9.132793 2.510165 10.487816 10.500071 27 C 8.070579 7.526655 2.483628 9.377305 8.904957 28 C 10.311120 10.121038 3.780564 11.669255 11.501257 29 C 9.388989 8.691892 3.763270 10.677540 10.058604 30 C 10.432040 9.925715 4.269778 11.757011 11.303140 31 C 11.779577 11.144974 5.705075 13.089560 12.511971 32 H 2.752651 3.847536 4.310249 3.981528 4.817571 33 H 4.137885 4.472832 3.614605 5.461303 5.724953 34 H 2.924116 4.162139 4.691564 4.203937 5.160132 35 H 4.569071 3.833389 4.108218 5.591182 4.990709 36 H 3.382818 3.002419 5.356051 4.169239 3.852655 37 H 4.562525 4.628517 4.322241 5.530361 5.582849 38 H 3.997693 2.875659 4.910849 5.046246 4.189730 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900946 3.399592 1.083106 42 H 3.408179 4.635768 7.084798 4.055940 5.149438 43 H 7.571038 8.316341 2.212137 8.915890 9.573274 44 H 5.564341 4.715872 8.036222 6.059590 5.269555 45 H 9.261013 9.534277 2.740454 10.626895 10.874321 46 H 7.292844 6.555292 2.672250 8.557463 7.925290 47 H 11.250938 11.156316 4.655166 12.616703 12.534241 48 H 9.713952 8.762344 4.630497 10.948699 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793997 8.842632 0.000000 24 C 7.836941 2.538235 9.782027 0.000000 25 C 2.090758 7.714248 5.337650 8.011821 0.000000 26 C 8.962219 3.032470 11.089391 1.400410 9.214453 27 C 7.904837 3.763394 9.719282 1.400180 7.717788 28 C 9.991603 4.412566 12.187475 2.421603 10.032161 29 C 9.051641 4.946520 10.949367 2.421763 8.671752 30 C 10.032940 5.208665 12.125537 2.794252 9.787106 31 C 11.264372 6.620028 13.397118 4.229573 10.866906 32 H 4.832398 4.221650 4.844491 5.693783 5.970315 33 H 3.239832 3.839524 6.111255 4.610129 3.884120 34 H 2.644986 4.512841 5.148843 5.949103 4.135965 35 H 6.342226 4.879196 5.738596 4.915894 6.512684 36 H 6.020577 5.792046 4.340016 6.411936 6.495224 37 H 6.910546 4.657973 5.956821 5.393540 7.551830 38 H 3.706195 5.655067 5.089517 5.584817 3.186868 39 H 4.601337 7.259731 3.369525 7.387658 4.190736 40 H 4.716433 8.514385 2.161245 9.971981 6.020272 41 H 5.589507 9.419019 2.144021 9.810780 5.315658 42 H 1.080335 6.930133 4.875682 8.206708 3.150129 43 H 7.622427 1.079864 9.812705 2.942943 8.518558 44 H 3.134926 8.552259 5.900720 8.602975 1.080376 45 H 9.178662 2.745578 11.343459 2.162023 9.655674 46 H 7.215317 4.024586 8.804387 2.146265 6.909395 47 H 10.891885 5.076196 13.183341 3.404404 10.994681 48 H 9.318861 5.884795 11.090363 3.404816 8.700835 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526061 8.390385 33 H 5.750896 4.818776 6.824258 6.056695 6.956170 34 H 7.015410 6.353414 8.221962 7.663028 8.508047 35 H 6.210140 4.757935 7.160887 5.938371 7.045196 36 H 7.669187 6.419491 8.737465 7.657855 8.733876 37 H 6.493492 5.652931 7.607479 6.899577 7.785966 38 H 6.944179 5.172101 7.784646 6.247509 7.483232 39 H 8.780656 6.968223 9.661186 8.040834 9.333631 40 H 11.149557 10.204539 12.379714 11.532010 12.556112 41 H 11.192497 9.447381 12.121000 10.522470 11.817602 42 H 9.263704 8.440810 10.375444 9.645385 10.549616 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809225 8.158498 10.519591 8.993239 10.147682 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270202 3.313881 0.000000 34 H 9.872151 2.594749 1.778499 0.000000 35 H 8.294531 3.058488 4.278973 4.728825 0.000000 36 H 10.021384 2.493457 4.742651 4.532191 1.775994 37 H 9.104893 2.475120 4.897099 4.856678 1.774472 38 H 8.649772 4.034890 2.569637 3.478565 3.478437 39 H 10.483966 4.302103 4.508539 4.618769 3.515525 40 H 13.915350 4.512833 6.141362 4.679014 6.467922 41 H 12.962924 5.792888 6.572439 6.160342 5.545476 42 H 11.829390 4.755465 3.633467 2.541231 6.740817 43 H 6.623977 5.157245 4.670326 5.287189 5.937305 44 H 11.132189 6.907459 4.774196 5.187606 7.119973 45 H 4.583851 6.829563 6.007278 7.069178 6.643104 46 H 4.598123 5.586618 4.273145 5.818267 3.954989 47 H 2.675286 8.948473 7.739542 9.080439 8.161409 48 H 2.675750 8.057727 6.506970 8.166095 6.183199 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143454 4.684452 2.397745 0.000000 40 H 4.979152 6.186088 6.023264 4.948233 0.000000 41 H 4.515220 6.282286 4.737421 2.494678 4.297680 42 H 6.246847 7.042602 4.523125 5.258040 4.312492 43 H 6.830867 5.624809 6.643514 8.317699 9.353748 44 H 7.182727 8.308133 3.710950 4.566089 6.818810 45 H 7.950122 6.656918 7.497090 9.292697 11.200918 46 H 5.626328 5.096695 4.213145 5.940950 9.436963 47 H 9.706072 8.494137 8.831158 10.722208 13.289954 48 H 7.927358 7.346583 6.302302 8.005917 11.860422 41 42 43 44 45 41 H 0.000000 42 H 6.046245 0.000000 43 H 10.462231 7.600865 0.000000 44 H 5.546836 4.165933 9.359539 0.000000 45 H 11.636226 9.358138 2.296367 10.332109 0.000000 46 H 8.423867 7.820478 4.765315 7.320229 4.294493 47 H 13.174209 11.229164 4.716387 11.492249 2.455403 48 H 10.457916 10.006299 6.316235 8.899072 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833532 0.0627587 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2694866795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2273586058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000469 -0.000003187 -0.000002061 2 9 0.000000316 -0.000002072 -0.000000367 3 9 -0.000000275 0.000001775 0.000000306 4 8 -0.000000226 0.000001503 0.000000555 5 7 0.000000228 -0.000000929 0.000002894 6 7 0.000000064 -0.000000293 -0.000001425 7 7 -0.000000059 0.000000499 0.000003671 8 7 0.000000239 -0.000000679 0.000005041 9 7 -0.000000233 0.000001887 -0.000000395 10 6 -0.000000013 0.000000156 0.000000104 11 6 0.000000019 -0.000000357 -0.000001608 12 6 0.000000235 -0.000001212 0.000001323 13 6 -0.000000108 0.000000600 0.000000141 14 6 -0.000000218 0.000001034 -0.000002811 15 6 0.000000167 -0.000001115 -0.000001684 16 6 0.000000092 -0.000000524 -0.000000105 17 6 -0.000000340 0.000002137 0.000000474 18 6 0.000000150 -0.000001399 -0.000001574 19 6 0.000000013 -0.000000151 -0.000000048 20 6 -0.000000382 0.000002557 0.000000530 21 6 0.000000291 -0.000001433 0.000003728 22 6 0.000000457 -0.000002939 -0.000001940 23 6 -0.000000226 0.000001410 0.000000263 24 6 0.000000060 -0.000000713 -0.000001350 25 6 -0.000000052 0.000000553 0.000005096 26 6 0.000000282 -0.000001600 -0.000001756 27 6 -0.000000133 0.000000878 -0.000000726 28 6 0.000000155 -0.000000882 -0.000001637 29 6 -0.000000146 0.000001496 -0.000000330 30 6 0.000000010 0.000000650 -0.000000865 31 6 -0.000000506 0.000001111 -0.000000410 32 1 0.000000185 -0.000001269 -0.000001992 33 1 0.000000242 -0.000001334 0.000001474 34 1 0.000000371 -0.000002344 0.000000958 35 1 -0.000000351 0.000001972 -0.000002469 36 1 -0.000000295 0.000001577 -0.000002788 37 1 -0.000000166 0.000000633 -0.000004030 38 1 -0.000000245 0.000001624 0.000001732 39 1 -0.000000478 0.000003012 0.000000667 40 1 0.000000166 -0.000001080 -0.000000247 41 1 -0.000000597 0.000003777 0.000000759 42 1 0.000000462 -0.000002614 0.000003367 43 1 0.000000607 -0.000003944 -0.000002059 44 1 -0.000000134 0.000001441 0.000005935 45 1 0.000000403 -0.000002809 -0.000002281 46 1 -0.000000249 0.000001529 -0.000000349 47 1 0.000000201 -0.000001646 -0.000001830 48 1 -0.000000452 0.000002713 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005935 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000063 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -3.91D-11 DEPred=-4.70D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.12915973D-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= 3.08488914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.608299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705585 2.595680 2 9 0 -3.549860 -0.990098 1.769181 3 9 0 -6.992515 -0.954751 -1.395868 4 8 0 -0.814894 0.233568 -1.268225 5 7 0 -2.115186 2.018404 0.699874 6 7 0 1.554671 -1.054375 0.250364 7 7 0 -1.846339 2.725102 -0.422583 8 7 0 -3.654756 3.571713 0.625227 9 7 0 8.629449 0.996700 -1.668653 10 6 0 -1.513361 -0.223595 -0.136431 11 6 0 -0.879289 -1.582895 0.286747 12 6 0 -1.363330 0.816516 1.001535 13 6 0 -2.998600 -0.432836 -0.467601 14 6 0 -0.818270 -2.562439 -0.889768 15 6 0 0.488373 -1.411264 0.896977 16 6 0 -3.943182 -0.800813 0.488957 17 6 0 -3.470806 -0.251740 -1.767520 18 6 0 2.657445 -0.985991 1.075778 19 6 0 -5.286573 -0.982290 0.210860 20 6 0 -4.810226 -0.423505 -2.099733 21 6 0 -3.199232 2.529247 1.301060 22 6 0 2.415492 -1.303234 2.383774 23 6 0 -5.696065 -0.785844 -1.098623 24 6 0 3.952181 -0.574307 0.499658 25 6 0 -2.796558 3.644121 -0.421200 26 6 0 5.150539 -0.725533 1.208331 27 6 0 3.987668 -0.017217 -0.784435 28 6 0 6.355402 -0.321156 0.656527 29 6 0 5.187266 0.388651 -1.347559 30 6 0 6.376807 0.239220 -0.626044 31 6 0 7.622609 0.657902 -1.202957 32 1 0 -1.531823 -1.999894 1.058746 33 1 0 -0.308624 1.079673 1.102010 34 1 0 -1.729293 0.428593 1.951041 35 1 0 -0.158132 -2.178174 -1.668072 36 1 0 -1.813832 -2.714021 -1.313558 37 1 0 -0.436551 -3.528310 -0.550769 38 1 0 -1.009708 1.181041 -1.368060 39 1 0 -2.757255 0.025000 -2.533763 40 1 0 -5.983817 -1.264628 0.989186 41 1 0 -5.164383 -0.280509 -3.113264 42 1 0 -3.607892 2.119710 2.213420 43 1 0 3.100206 -1.310140 3.218775 44 1 0 -2.865077 4.390451 -1.199345 45 1 0 5.151559 -1.173667 2.195713 46 1 0 3.060932 0.095273 -1.334405 47 1 0 7.278852 -0.442961 1.210979 48 1 0 5.206573 0.821704 -2.341191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601471 4.266524 6.292170 0.000000 5 N 5.072934 3.500399 6.084417 2.958007 0.000000 6 N 2.560173 5.326085 8.704850 3.095118 4.807482 7 N 5.961471 4.637728 6.400917 2.826080 1.353370 8 N 7.157619 4.704227 5.976148 4.774221 2.188291 9 N 9.348759 12.810216 15.745740 9.483582 11.049931 10 C 3.851424 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371601 2.391992 3.829813 12 C 3.662663 2.938375 6.369667 2.406744 1.449421 13 C 5.013803 2.370152 4.133453 2.419435 2.855170 14 C 3.921309 4.123573 6.400165 2.821506 5.019271 15 C 1.745436 4.152764 7.837680 3.015307 4.310451 16 C 5.233190 1.352592 3.588132 3.734142 3.366606 17 C 6.249753 3.613817 3.610372 2.745667 3.616530 18 C 2.534640 6.245915 9.961513 4.363349 5.652053 19 C 6.540928 2.333366 2.343623 4.864352 4.393290 20 C 7.397922 4.108290 2.353728 4.133501 4.589548 21 C 5.940819 3.567614 5.813834 4.190040 1.340725 22 C 1.715843 6.005099 10.144838 5.112167 5.864797 23 C 7.495836 3.587786 1.340772 4.989368 4.890919 24 C 3.982047 7.620052 11.114141 5.148114 6.601150 25 C 7.097688 5.180851 6.301243 4.034391 2.089026 26 C 4.706723 8.722470 12.421278 6.529900 7.783217 27 C 4.968613 8.017592 11.037085 4.833379 6.602405 28 C 6.080644 9.989980 13.519640 7.444833 8.787848 29 C 6.287030 9.378293 12.253740 6.004687 7.757182 30 C 6.760104 10.285283 13.444589 7.220318 8.777101 31 C 8.191296 11.677910 14.705092 8.448419 10.014808 32 H 2.775940 2.365773 6.077550 3.304109 4.076251 33 H 3.336588 3.903163 7.419750 2.567141 2.075234 34 H 3.342433 2.315216 6.388815 3.352288 2.059571 35 H 4.387225 4.972932 6.948357 2.531347 5.200817 36 H 4.788410 3.935604 5.469969 3.112590 5.151754 37 H 3.828396 4.638684 7.093523 3.848327 5.928572 38 H 5.213374 4.583502 6.352666 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327628 3.852573 40 H 6.947510 2.570584 2.608060 5.835945 5.082155 41 H 8.350635 5.191191 2.597330 4.752525 5.396538 42 H 5.819473 3.141914 5.825371 4.845639 2.128205 43 H 2.452852 6.813746 11.103344 6.151765 6.680148 44 H 8.044398 6.183152 6.756149 4.635479 3.129852 45 H 4.440707 8.713801 12.665936 7.041147 8.076660 46 H 4.896767 7.383282 10.108320 3.878857 5.884634 47 H 6.781883 10.856885 14.516525 8.491930 9.724582 48 H 7.107951 9.841388 12.363948 6.144529 8.018000 6 7 8 9 10 6 N 0.000000 7 N 5.128760 0.000000 8 N 6.977059 2.255001 0.000000 9 N 7.611965 10.690285 12.759086 0.000000 10 C 3.201973 2.981202 4.423806 10.330219 0.000000 11 C 2.490947 4.471820 5.864109 10.044600 1.558469 12 C 3.546721 2.429837 3.603241 10.344951 1.548969 13 C 4.651244 3.361890 4.202526 11.776995 1.536031 14 C 3.033976 5.406781 6.925943 10.125883 2.553598 15 C 1.297101 4.929669 6.486095 8.868927 2.546650 16 C 5.508867 4.202348 4.384147 12.882445 2.574553 17 C 5.474624 3.648197 4.514186 12.164890 2.548105 18 C 1.379164 6.025061 7.798689 6.864969 4.409798 19 C 6.841739 5.097177 4.855252 14.181137 3.864371 20 C 6.814167 4.638015 4.972151 13.521378 3.842374 21 C 6.045322 2.199915 1.323248 12.291688 3.533650 22 C 2.313953 6.501256 7.981573 7.766924 4.790923 23 C 7.380044 5.253966 5.111448 14.447239 4.328620 24 C 2.457776 6.734943 8.664338 5.389478 5.513598 25 C 6.438949 1.321936 1.355270 11.794855 4.084962 26 C 3.735786 7.970135 9.815271 4.831764 6.816735 27 C 2.840067 6.456538 8.560036 4.832804 5.542907 28 C 4.873355 8.815481 10.740515 3.509202 7.909218 29 C 4.222727 7.469015 9.602350 3.510192 6.836671 30 C 5.068972 8.593086 10.644409 2.595227 7.918881 31 C 6.470232 9.723336 11.790314 1.159907 9.240155 32 H 3.327752 4.961738 5.978092 10.939366 2.141034 33 H 2.958265 2.719630 4.199308 9.358023 2.164170 34 H 3.984459 3.304807 3.917193 10.987650 2.197615 35 H 2.806603 5.333236 7.109628 9.343522 2.828949 36 H 4.067812 5.511710 6.830691 11.088627 2.770945 37 H 3.275231 6.411638 7.883537 10.194005 3.500335 38 H 3.767284 1.994493 4.084702 9.645605 1.934833 39 H 5.244914 3.546463 4.833622 11.460787 2.712246 40 H 7.577524 5.918594 5.380259 15.024155 4.726070 41 H 7.553711 5.223301 5.576281 13.927956 4.711129 42 H 6.370280 3.227705 2.152409 12.887364 3.924275 43 H 3.356420 7.349215 8.728602 7.731817 5.807149 44 H 7.161142 2.101088 2.150113 11.994245 4.924057 45 H 4.090992 8.427719 10.126019 5.633785 7.124794 46 H 2.470224 5.641695 7.811931 5.650900 4.739301 47 H 5.836339 9.796645 11.662096 3.491277 8.897564 48 H 4.855123 7.552983 9.740911 3.492708 7.149205 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898748 3.870191 2.494991 0.000000 16 C 3.168594 3.087738 1.393788 3.843084 4.491972 17 C 3.564822 3.640095 1.394835 3.625704 4.911124 18 C 3.672512 4.406947 5.888874 4.292918 2.217589 19 C 4.448668 4.387791 2.448884 4.865593 5.831362 20 C 4.742546 4.799646 2.438428 4.687726 6.166935 21 C 4.829150 2.528576 3.455771 6.032743 5.411963 22 C 3.915522 4.547904 6.180642 4.770628 2.436396 23 C 5.075024 5.074525 2.792690 5.195459 6.528463 24 C 4.940210 5.517330 7.019185 5.351670 3.585572 25 C 5.612380 3.474718 4.082224 6.531046 6.171327 26 C 6.159805 6.697102 8.324835 6.588089 4.722601 27 C 5.223605 5.702454 7.005788 5.439328 4.124995 28 C 7.353194 7.809747 9.421968 7.673066 5.972284 29 C 6.584909 6.972204 8.273909 6.707083 5.509740 30 C 7.536857 7.930448 9.400799 7.725799 6.302170 31 C 8.917547 9.253759 10.702361 9.039752 7.719359 32 H 1.093468 2.822026 2.633789 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623358 34 H 2.745626 1.089025 2.864094 4.224504 3.068251 35 H 2.166967 4.188971 3.543388 1.090504 2.754196 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778763 3.754288 39 H 3.750649 3.881734 2.129997 3.627289 4.936287 40 H 5.162453 5.067564 3.424270 5.647801 6.474507 41 H 5.623017 5.708155 3.422477 5.388863 7.022413 42 H 4.986645 2.864443 3.751613 6.271705 5.565984 43 H 4.950511 5.418669 7.180144 5.814020 3.496090 44 H 6.467819 4.457815 4.880304 7.254511 7.021401 45 H 6.338986 6.915973 8.606229 6.862051 4.846491 46 H 4.579271 5.054790 6.143954 4.723276 3.723813 47 H 8.289084 8.735987 10.413633 8.629525 6.866354 48 H 7.051657 7.371396 8.509353 7.061005 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629248 6.795508 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134271 2.424456 0.000000 21 C 3.507460 4.150160 6.834349 4.228052 4.783246 22 C 6.653984 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898619 7.768197 1.475717 9.252267 9.141081 25 C 4.679804 4.176712 7.309242 5.291819 4.839206 26 C 9.122441 9.132785 2.510165 10.487811 10.500064 27 C 8.070560 7.526639 2.483628 9.377288 8.904944 28 C 10.311110 10.121027 3.780564 11.669246 11.501247 29 C 9.388967 8.691875 3.763269 10.677521 10.058589 30 C 10.432022 9.925699 4.269777 11.756995 11.303127 31 C 11.779556 11.144956 5.705074 13.089541 12.511956 32 H 2.752655 3.847529 4.310250 3.981530 4.817564 33 H 4.137883 4.472836 3.614584 5.461302 5.724956 34 H 2.924113 4.162142 4.691545 4.203935 5.160135 35 H 4.569082 3.833387 4.108221 5.591193 4.990709 36 H 3.382833 3.002411 5.356055 4.169254 3.852650 37 H 4.562536 4.628510 4.322251 5.530372 5.582844 38 H 3.997690 2.875662 4.910843 5.046242 4.189731 39 H 3.350407 1.082991 6.585580 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163344 8.900942 3.399592 1.083106 42 H 3.408173 4.635779 7.084776 4.055936 5.149450 43 H 7.571039 8.316343 2.212137 8.915891 9.573274 44 H 5.564341 4.715895 8.036203 6.059592 5.269580 45 H 9.261013 9.534273 2.740454 10.626894 10.874317 46 H 7.292821 6.555273 2.672249 8.557443 7.925275 47 H 11.250930 11.156306 4.655165 12.616696 12.534233 48 H 9.713924 8.762323 4.630496 10.948675 10.096787 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794004 8.842632 0.000000 24 C 7.836901 2.538235 9.782019 0.000000 25 C 2.090758 7.714251 5.337661 8.011779 0.000000 26 C 8.962191 3.032471 11.089386 1.400410 9.214423 27 C 7.904765 3.763392 9.719269 1.400180 7.717711 28 C 9.991559 4.412566 12.187466 2.421603 10.032113 29 C 9.051557 4.946518 10.949351 2.421763 8.671659 30 C 10.032870 5.208664 12.125523 2.794252 9.787029 31 C 11.264292 6.620027 13.397102 4.229572 10.866816 32 H 4.832400 4.221650 4.844489 5.693784 5.970318 33 H 3.239831 3.839527 6.111257 4.610091 3.884119 34 H 2.644986 4.512840 5.148843 5.949073 4.135965 35 H 6.342228 4.879193 5.738602 4.915904 6.512688 36 H 6.020583 5.792044 4.340022 6.411945 6.495230 37 H 6.910549 4.657968 5.956824 5.393561 7.551834 38 H 3.706195 5.655075 5.089515 5.584798 3.186870 39 H 4.601355 7.259731 3.369525 7.387648 4.190764 40 H 4.716425 8.514386 2.161245 9.971972 6.020267 41 H 5.589526 9.419018 2.144021 9.810773 5.315686 42 H 1.080335 6.930132 4.875688 8.206669 3.150129 43 H 7.622430 1.079864 9.812705 2.942942 8.518564 44 H 3.134926 8.552262 5.900734 8.602932 1.080376 45 H 9.178655 2.745581 11.343456 2.162023 9.655666 46 H 7.215232 4.024583 8.804371 2.146265 6.909302 47 H 10.891849 5.076198 13.183334 3.404404 10.994641 48 H 9.318759 5.884793 11.090343 3.404816 8.700719 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073924 7.526062 8.390386 33 H 5.750871 4.818710 6.824222 6.056625 6.956113 34 H 7.015390 6.353362 8.221932 7.662972 8.508001 35 H 6.210140 4.757963 7.160893 5.938400 7.045214 36 H 7.669189 6.419512 8.737472 7.657878 8.733893 37 H 6.493502 5.652972 7.607498 6.899621 7.786000 38 H 6.944167 5.172061 7.784625 6.247463 7.483196 39 H 8.780647 6.968208 9.661174 8.040817 9.333615 40 H 11.149552 10.204522 12.379706 11.531990 12.556096 41 H 11.192490 9.447370 12.120991 10.522458 11.817591 42 H 9.263677 8.440742 10.375402 9.645307 10.549550 43 H 2.930446 4.299410 4.259050 5.300294 5.283868 44 H 9.809193 8.158419 10.519540 8.993141 10.147601 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270140 3.313883 0.000000 34 H 9.872100 2.594751 1.778499 0.000000 35 H 8.294551 3.058488 4.278968 4.728823 0.000000 36 H 10.021403 2.493458 4.742650 4.532193 1.775994 37 H 9.104932 2.475120 4.897096 4.856678 1.774472 38 H 8.649730 4.034890 2.569638 3.478565 3.478436 39 H 10.483949 4.302093 4.508545 4.618773 3.515514 40 H 13.915331 4.512838 6.141359 4.679010 6.467936 41 H 12.962910 5.792879 6.572444 6.160346 5.545473 42 H 11.829314 4.755467 3.633467 2.541231 6.740819 43 H 6.623974 5.157245 4.670334 5.287191 5.937300 44 H 11.132092 6.907463 4.774195 5.187606 7.119978 45 H 4.583851 6.829564 6.007273 7.069174 6.643093 46 H 4.598122 5.586617 4.273063 5.818205 3.955030 47 H 2.675286 8.948475 7.739514 9.080417 8.161411 48 H 2.675749 8.057728 6.506887 8.166029 6.183237 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813986 0.000000 39 H 3.143435 4.684437 2.397752 0.000000 40 H 4.979171 6.186104 6.023260 4.948233 0.000000 41 H 4.515209 6.282276 4.737424 2.494679 4.297680 42 H 6.246853 7.042604 4.523124 5.258055 4.312483 43 H 6.830863 5.624802 6.643525 8.317701 9.353748 44 H 7.182734 8.308138 3.710953 4.566120 6.818806 45 H 7.950116 6.656913 7.497089 9.292690 11.200919 46 H 5.626356 5.096746 4.213091 5.940934 9.436942 47 H 9.706075 8.494150 8.831141 10.722197 13.289948 48 H 7.927388 7.346638 6.302243 8.005897 11.860397 41 42 43 44 45 41 H 0.000000 42 H 6.046261 0.000000 43 H 10.462231 7.600867 0.000000 44 H 5.546869 4.165933 9.359546 0.000000 45 H 11.636221 9.358132 2.296374 10.332099 0.000000 46 H 8.423856 7.820398 4.765310 7.320135 4.294493 47 H 13.174200 11.229130 4.716389 11.492206 2.455403 48 H 10.457902 10.006203 6.316231 8.898949 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833519 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2704081566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282800801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1459 489. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000487 -0.000003136 -0.000002133 2 9 0.000000358 -0.000002086 -0.000000413 3 9 -0.000000290 0.000001782 0.000000309 4 8 -0.000000236 0.000001546 0.000000507 5 7 0.000000154 -0.000000725 0.000003055 6 7 -0.000000017 -0.000000402 -0.000001451 7 7 -0.000000010 0.000000520 0.000003721 8 7 0.000000188 -0.000000694 0.000005151 9 7 -0.000000313 0.000001732 -0.000000320 10 6 -0.000000021 0.000000162 0.000000187 11 6 0.000000035 -0.000000326 -0.000001623 12 6 0.000000185 -0.000001243 0.000001374 13 6 -0.000000041 0.000000564 0.000000235 14 6 -0.000000200 0.000001085 -0.000002763 15 6 0.000000115 -0.000001129 -0.000001677 16 6 0.000000057 -0.000000576 -0.000000084 17 6 -0.000000361 0.000002160 0.000000419 18 6 0.000000271 -0.000001327 -0.000001595 19 6 -0.000000006 -0.000000206 -0.000000097 20 6 -0.000000447 0.000002591 0.000000528 21 6 0.000000283 -0.000001638 0.000003742 22 6 0.000000418 -0.000002913 -0.000001897 23 6 -0.000000178 0.000001360 0.000000266 24 6 0.000000113 -0.000000702 -0.000001336 25 6 0.000000029 0.000000505 0.000004875 26 6 0.000000167 -0.000001545 -0.000001737 27 6 -0.000000162 0.000000774 -0.000000600 28 6 0.000000116 -0.000000989 -0.000001416 29 6 -0.000000301 0.000001502 -0.000000489 30 6 -0.000000173 0.000000553 -0.000000791 31 6 -0.000000018 0.000001402 -0.000000689 32 1 0.000000148 -0.000001280 -0.000001986 33 1 0.000000223 -0.000001357 0.000001420 34 1 0.000000416 -0.000002304 0.000000965 35 1 -0.000000359 0.000001965 -0.000002470 36 1 -0.000000308 0.000001574 -0.000002801 37 1 -0.000000164 0.000000642 -0.000004031 38 1 -0.000000199 0.000001618 0.000001679 39 1 -0.000000475 0.000003103 0.000000675 40 1 0.000000188 -0.000001113 -0.000000268 41 1 -0.000000585 0.000003807 0.000000778 42 1 0.000000489 -0.000002617 0.000003327 43 1 0.000000591 -0.000003942 -0.000002045 44 1 -0.000000151 0.000001471 0.000005888 45 1 0.000000409 -0.000002720 -0.000002293 46 1 -0.000000257 0.000001508 -0.000000370 47 1 0.000000246 -0.000001604 -0.000001814 48 1 -0.000000411 0.000002647 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000045 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= 4.09D-11 DEPred=-2.61D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.96733970D-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= 3.08488917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09110 0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 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D11 1.05701 0.00000 0.00000 0.00000 0.00000 1.05701 D12 3.12069 0.00000 0.00000 0.00000 0.00000 3.12070 D13 1.97175 -0.00000 0.00000 -0.00000 -0.00000 1.97175 D14 -2.22567 -0.00000 0.00000 -0.00000 -0.00000 -2.22567 D15 -0.16198 -0.00000 0.00000 -0.00000 -0.00000 -0.16198 D16 -0.01635 -0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00000 0.00000 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00000 -0.00000 -3.12645 D24 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 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0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92709 -0.00000 0.00000 -0.00001 -0.00001 -2.92709 D90 0.21617 -0.00000 0.00000 -0.00001 -0.00001 0.21617 D91 0.22937 -0.00000 0.00000 -0.00001 -0.00001 0.22936 D92 -2.91056 -0.00000 0.00000 -0.00001 -0.00001 -2.91057 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 -0.00000 -0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D105 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.108868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705555 2.595684 2 9 0 -3.549859 -0.990126 1.769173 3 9 0 -6.992511 -0.954766 -1.395880 4 8 0 -0.814895 0.233588 -1.268216 5 7 0 -2.115205 2.018406 0.699886 6 7 0 1.554677 -1.054367 0.250364 7 7 0 -1.846360 2.725108 -0.422568 8 7 0 -3.654788 3.571703 0.625238 9 7 0 8.629470 0.996644 -1.668668 10 6 0 -1.513363 -0.223585 -0.136426 11 6 0 -0.879284 -1.582884 0.286747 12 6 0 -1.363343 0.816522 1.001544 13 6 0 -2.998600 -0.432833 -0.467602 14 6 0 -0.818260 -2.562423 -0.889773 15 6 0 0.488376 -1.411248 0.896977 16 6 0 -3.943181 -0.800829 0.488950 17 6 0 -3.470806 -0.251724 -1.767519 18 6 0 2.657449 -0.985977 1.075778 19 6 0 -5.286570 -0.982312 0.210849 20 6 0 -4.810224 -0.423494 -2.099736 21 6 0 -3.199258 2.529239 1.301070 22 6 0 2.415493 -1.303207 2.383777 23 6 0 -5.696061 -0.785853 -1.098632 24 6 0 3.952188 -0.574305 0.499657 25 6 0 -2.796587 3.644119 -0.421186 26 6 0 5.150543 -0.725519 1.208337 27 6 0 3.987682 -0.017238 -0.784446 28 6 0 6.355409 -0.321157 0.656530 29 6 0 5.187283 0.388616 -1.347573 30 6 0 6.376821 0.239195 -0.626051 31 6 0 7.622627 0.657861 -1.202969 32 1 0 -1.531816 -1.999889 1.058744 33 1 0 -0.308638 1.079684 1.102024 34 1 0 -1.729305 0.428592 1.951048 35 1 0 -0.158124 -2.178151 -1.668076 36 1 0 -1.813822 -2.714008 -1.313563 37 1 0 -0.436536 -3.528293 -0.550778 38 1 0 -1.009713 1.181059 -1.368047 39 1 0 -2.757256 0.025032 -2.533758 40 1 0 -5.983812 -1.264666 0.989171 41 1 0 -5.164381 -0.280487 -3.113265 42 1 0 -3.607917 2.119696 2.213427 43 1 0 3.100205 -1.310108 3.218780 44 1 0 -2.865110 4.390450 -1.199330 45 1 0 5.151559 -1.173635 2.195728 46 1 0 3.060948 0.095243 -1.334422 47 1 0 7.278857 -0.442954 1.210987 48 1 0 5.206595 0.821650 -2.341214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447304 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601462 4.266524 6.292171 0.000000 5 N 5.072920 3.500409 6.084414 2.958007 0.000000 6 N 2.560173 5.326086 8.704852 3.095123 4.807498 7 N 5.961457 4.637736 6.400912 2.826078 1.353370 8 N 7.157606 4.704240 5.976138 4.774219 2.188291 9 N 9.348760 12.810233 15.745752 9.483600 11.049982 10 C 3.851417 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111418 6.371602 2.391991 3.829813 12 C 3.662650 2.938381 6.369665 2.406745 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855168 14 C 3.921315 4.123559 6.400162 2.821507 5.019270 15 C 1.745436 4.152760 7.837681 3.015305 4.310453 16 C 5.233185 1.352592 3.588132 3.734143 3.366611 17 C 6.249752 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245918 9.961516 4.363350 5.652065 19 C 6.540924 2.333366 2.343623 4.864352 4.393293 20 C 7.397922 4.108290 2.353728 4.133501 4.589540 21 C 5.940807 3.567627 5.813827 4.190039 1.340725 22 C 1.715843 6.005097 10.144839 5.112162 5.864796 23 C 7.495834 3.587786 1.340772 4.989368 4.890916 24 C 3.982047 7.620058 11.114146 5.148121 6.601174 25 C 7.097674 5.180861 6.301233 4.034388 2.089026 26 C 4.706722 8.722473 12.421282 6.529905 7.783235 27 C 4.968614 8.017606 11.037094 4.833394 6.602448 28 C 6.080643 9.989986 13.519645 7.444841 8.787875 29 C 6.287031 9.378309 12.253750 6.004704 7.757231 30 C 6.760104 10.285296 13.444598 7.220332 8.777141 31 C 8.191297 11.677925 14.705102 8.448434 10.014854 32 H 2.775941 2.365762 6.077553 3.304109 4.076250 33 H 3.336572 3.903167 7.419748 2.567141 2.075234 34 H 3.342422 2.315222 6.388814 3.352288 2.059572 35 H 4.387230 4.972921 6.948352 2.531348 5.200817 36 H 4.788415 3.935588 5.469966 3.112592 5.151752 37 H 3.828407 4.638669 7.093522 3.848327 5.928571 38 H 5.213362 4.583507 6.352668 0.972432 2.489901 39 H 6.456335 4.491545 4.493568 2.327629 3.852560 40 H 6.947506 2.570584 2.608060 5.835946 5.082162 41 H 8.350636 5.191191 2.597330 4.752526 5.396527 42 H 5.819463 3.141930 5.825366 4.845639 2.128205 43 H 2.452852 6.813743 11.103345 6.151759 6.680145 44 H 8.044384 6.183161 6.756138 4.635475 3.129852 45 H 4.440705 8.713799 12.665938 7.041148 8.076666 46 H 4.896768 7.383298 10.108329 3.878876 5.884685 47 H 6.781883 10.856890 14.516530 8.491936 9.724604 48 H 7.107952 9.841407 12.363959 6.144550 8.018059 6 7 8 9 10 6 N 0.000000 7 N 5.128774 0.000000 8 N 6.977074 2.255001 0.000000 9 N 7.611966 10.690340 12.759150 0.000000 10 C 3.201980 2.981200 4.423804 10.330237 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546736 2.429836 3.603241 10.344989 1.548969 13 C 4.651248 3.361886 4.202522 11.777011 1.536031 14 C 3.033970 5.406778 6.925940 10.125870 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508870 4.202351 4.384150 12.882460 2.574553 17 C 5.474630 3.648184 4.514169 12.164904 2.548105 18 C 1.379164 6.025072 7.798703 6.864970 4.409802 19 C 6.841741 5.097179 4.855253 14.181151 3.864371 20 C 6.814172 4.638003 4.972133 13.521391 3.842375 21 C 6.045338 2.199915 1.323249 12.291745 3.533649 22 C 2.313953 6.501253 7.981573 7.766925 4.790921 23 C 7.380047 5.253961 5.111439 14.447252 4.328620 24 C 2.457777 6.734968 8.664366 5.389479 5.513607 25 C 6.438963 1.321936 1.355270 11.794919 4.084959 26 C 3.735787 7.970153 9.815292 4.831764 6.816742 27 C 2.840067 6.456583 8.560084 4.832805 5.542924 28 C 4.873356 8.815509 10.740548 3.509202 7.909227 29 C 4.222727 7.469067 9.602408 3.510193 6.836689 30 C 5.068972 8.593130 10.644459 2.595228 7.918895 31 C 6.470233 9.723387 11.790373 1.159907 9.240172 32 H 3.327751 4.961736 5.978091 10.939366 2.141034 33 H 2.958283 2.719630 4.199309 9.358066 2.164170 34 H 3.984474 3.304807 3.917193 10.987687 2.197616 35 H 2.806598 5.333234 7.109625 9.343508 2.828949 36 H 4.067808 5.511707 6.830685 11.088615 2.770944 37 H 3.275220 6.411635 7.883533 10.193979 3.500334 38 H 3.767291 1.994491 4.084701 9.645633 1.934833 39 H 5.244921 3.546444 4.833600 11.460801 2.712246 40 H 7.577525 5.918599 5.380266 15.024169 4.726070 41 H 7.553716 5.223285 5.576257 13.927967 4.711129 42 H 6.370296 3.227705 2.152409 12.887418 3.924275 43 H 3.356420 7.349210 8.728600 7.731819 5.807146 44 H 7.161156 2.101089 2.150113 11.994314 4.924054 45 H 4.090993 8.427725 10.126026 5.633785 7.124796 46 H 2.470223 5.641750 7.811987 5.650901 4.739321 47 H 5.836339 9.796668 11.662125 3.491277 8.897571 48 H 4.855123 7.553048 9.740982 3.492709 7.149227 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843075 4.491971 17 C 3.564826 3.640091 1.394835 3.625710 4.911127 18 C 3.672512 4.406958 5.888878 4.292916 2.217589 19 C 4.448665 4.387792 2.448884 4.865585 5.831361 20 C 4.742550 4.799643 2.438428 4.687729 6.166938 21 C 4.829149 2.528576 3.455768 6.032740 5.411966 22 C 3.915522 4.547903 6.180641 4.770630 2.436396 23 C 5.075025 5.074524 2.792690 5.195457 6.528464 24 C 4.940211 5.517351 7.019193 5.351664 3.585572 25 C 5.612377 3.474717 4.082218 6.531042 6.171327 26 C 6.159806 6.697116 8.324840 6.588087 4.722601 27 C 5.223605 5.702489 7.005801 5.439314 4.124995 28 C 7.353195 7.809768 9.421976 7.673060 5.972285 29 C 6.584910 6.972242 8.273923 6.707067 5.509740 30 C 7.536858 7.930480 9.400811 7.725788 6.302171 31 C 8.917548 9.253794 10.702375 9.039739 7.719360 32 H 1.093468 2.822025 2.633790 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182333 2.623361 34 H 2.745627 1.089025 2.864094 4.224504 3.068255 35 H 2.166967 4.188972 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224087 2.423408 2.714981 3.778764 3.754287 39 H 3.750656 3.881728 2.129997 3.627301 4.936292 40 H 5.162449 5.067567 3.424270 5.647790 6.474505 41 H 5.623022 5.708150 3.422477 5.388870 7.022417 42 H 4.986645 2.864443 3.751611 6.271704 5.565988 43 H 4.950511 5.418666 7.180142 5.814023 3.496090 44 H 6.467816 4.457815 4.880298 7.254506 7.021401 45 H 6.338987 6.915977 8.606231 6.862054 4.846492 46 H 4.579271 5.054832 6.143970 4.723257 3.723813 47 H 8.289084 8.736004 10.413639 8.629521 6.866354 48 H 7.051658 7.371441 8.509370 7.060985 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629251 6.795512 0.000000 19 C 1.383825 2.782930 7.990967 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507464 4.150148 6.834363 4.228054 4.783233 22 C 6.653983 7.279245 1.367493 8.009143 8.549081 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898625 7.768204 1.475717 9.252272 9.141087 25 C 4.679806 4.176695 7.309255 5.291820 4.839188 26 C 9.122445 9.132791 2.510165 10.487815 10.500069 27 C 8.070572 7.526650 2.483628 9.377299 8.904953 28 C 10.311116 10.121035 3.780564 11.669252 11.501254 29 C 9.388981 8.691887 3.763270 10.677534 10.058599 30 C 10.432033 9.925710 4.269777 11.757006 11.303136 31 C 11.779570 11.144968 5.705075 13.089554 12.511967 32 H 2.752652 3.847535 4.310249 3.981528 4.817569 33 H 4.137885 4.472833 3.614598 5.461303 5.724953 34 H 2.924115 4.162139 4.691558 4.203936 5.160132 35 H 4.569073 3.833389 4.108220 5.591185 4.990710 36 H 3.382821 3.002419 5.356053 4.169243 3.852655 37 H 4.562528 4.628516 4.322244 5.530364 5.582849 38 H 3.997693 2.875661 4.910846 5.046246 4.189731 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646188 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408179 4.635770 7.084791 4.055940 5.149440 43 H 7.571038 8.316342 2.212137 8.915890 9.573274 44 H 5.564342 4.715876 8.036214 6.059592 5.269559 45 H 9.261013 9.534277 2.740454 10.626895 10.874321 46 H 7.292836 6.555286 2.672249 8.557456 7.925285 47 H 11.250935 11.156313 4.655166 12.616701 12.534239 48 H 9.713942 8.762337 4.630497 10.948691 10.096800 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793999 8.842632 0.000000 24 C 7.836927 2.538235 9.782024 0.000000 25 C 2.090758 7.714249 5.337652 8.011805 0.000000 26 C 8.962211 3.032470 11.089390 1.400410 9.214443 27 C 7.904810 3.763393 9.719278 1.400180 7.717759 28 C 9.991589 4.412566 12.187472 2.421603 10.032145 29 C 9.051610 4.946520 10.949362 2.421763 8.671717 30 C 10.032915 5.208665 12.125533 2.794252 9.787078 31 C 11.264344 6.620028 13.397113 4.229573 10.866874 32 H 4.832399 4.221650 4.844491 5.693784 5.970316 33 H 3.239832 3.839525 6.111255 4.610116 3.884120 34 H 2.644986 4.512841 5.148842 5.949093 4.135965 35 H 6.342227 4.879195 5.738598 4.915899 6.512684 36 H 6.020579 5.792045 4.340019 6.411939 6.495225 37 H 6.910547 4.657971 5.956822 5.393548 7.551830 38 H 3.706195 5.655069 5.089517 5.584809 3.186868 39 H 4.601339 7.259732 3.369525 7.387656 4.190740 40 H 4.716433 8.514385 2.161245 9.971977 6.020273 41 H 5.589510 9.419019 2.144021 9.810778 5.315662 42 H 1.080335 6.930134 4.875684 8.206695 3.150129 43 H 7.622429 1.079864 9.812705 2.942943 8.518561 44 H 3.134926 8.552260 5.900723 8.602959 1.080376 45 H 9.178662 2.745579 11.343458 2.162023 9.655673 46 H 7.215284 4.024585 8.804382 2.146265 6.909359 47 H 10.891875 5.076197 13.183339 3.404404 10.994668 48 H 9.318823 5.884794 11.090356 3.404816 8.700791 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147610 8.073923 7.526062 8.390386 33 H 5.750888 4.818752 6.824247 6.056670 6.956151 34 H 7.015405 6.353395 8.221953 7.663008 8.508031 35 H 6.210140 4.757947 7.160889 5.938383 7.045203 36 H 7.669188 6.419500 8.737467 7.657865 8.733883 37 H 6.493495 5.652947 7.607485 6.899594 7.785979 38 H 6.944174 5.172085 7.784638 6.247491 7.483218 39 H 8.780654 6.968218 9.661183 8.040829 9.333626 40 H 11.149555 10.204533 12.379711 11.532003 12.556106 41 H 11.192496 9.447378 12.120997 10.522467 11.817599 42 H 9.263697 8.440785 10.375430 9.645357 10.549593 43 H 2.930445 4.299412 4.259049 5.300296 5.283870 44 H 9.809215 8.158468 10.519574 8.993202 10.147653 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270181 3.313881 0.000000 34 H 9.872134 2.594750 1.778499 0.000000 35 H 8.294539 3.058488 4.278971 4.728824 0.000000 36 H 10.021392 2.493457 4.742651 4.532192 1.775994 37 H 9.104907 2.475120 4.897098 4.856678 1.774472 38 H 8.649756 4.034890 2.569637 3.478565 3.478436 39 H 10.483961 4.302101 4.508540 4.618770 3.515524 40 H 13.915343 4.512833 6.141361 4.679013 6.467925 41 H 12.962920 5.792886 6.572440 6.160342 5.545477 42 H 11.829363 4.755467 3.633467 2.541232 6.740818 43 H 6.623976 5.157245 4.670329 5.287191 5.937303 44 H 11.132154 6.907460 4.774196 5.187606 7.119973 45 H 4.583851 6.829563 6.007278 7.069179 6.643099 46 H 4.598123 5.586618 4.273114 5.818244 3.955006 47 H 2.675286 8.948474 7.739533 9.080433 8.161409 48 H 2.675750 8.057728 6.506939 8.166071 6.183214 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813986 0.000000 39 H 3.143451 4.684450 2.397746 0.000000 40 H 4.979156 6.186092 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737422 2.494679 4.297680 42 H 6.246849 7.042604 4.523125 5.258042 4.312492 43 H 6.830865 5.624806 6.643518 8.317700 9.353748 44 H 7.182728 8.308134 3.710950 4.566093 6.818810 45 H 7.950119 6.656915 7.497090 9.292696 11.200918 46 H 5.626340 5.096715 4.213123 5.940945 9.436955 47 H 9.706072 8.494140 8.831151 10.722205 13.289951 48 H 7.927370 7.346604 6.302279 8.005910 11.860413 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462232 7.600867 0.000000 44 H 5.546841 4.165933 9.359542 0.000000 45 H 11.636225 9.358139 2.296370 10.332107 0.000000 46 H 8.423864 7.820448 4.765313 7.320192 4.294493 47 H 13.174207 11.229154 4.716388 11.492236 2.455403 48 H 10.457912 10.006263 6.316233 8.899025 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2698261859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2276981110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000003195 -0.000001991 2 9 0.000000309 -0.000002086 -0.000000412 3 9 -0.000000265 0.000001756 0.000000311 4 8 -0.000000227 0.000001494 0.000000576 5 7 0.000000416 -0.000000931 0.000002762 6 7 0.000000218 -0.000000266 -0.000001451 7 7 -0.000000144 0.000000518 0.000003776 8 7 0.000000250 -0.000000582 0.000004908 9 7 -0.000000311 0.000001839 -0.000000349 10 6 -0.000000044 0.000000192 0.000000027 11 6 0.000000001 -0.000000383 -0.000001630 12 6 0.000000195 -0.000001128 0.000001338 13 6 -0.000000123 0.000000604 0.000000114 14 6 -0.000000221 0.000001018 -0.000002812 15 6 0.000000135 -0.000001125 -0.000001657 16 6 0.000000124 -0.000000514 -0.000000058 17 6 -0.000000322 0.000002125 0.000000504 18 6 0.000000147 -0.000001415 -0.000001532 19 6 0.000000064 -0.000000171 0.000000006 20 6 -0.000000351 0.000002573 0.000000524 21 6 0.000000240 -0.000001444 0.000003750 22 6 0.000000466 -0.000002911 -0.000002047 23 6 -0.000000277 0.000001435 0.000000202 24 6 -0.000000014 -0.000000702 -0.000001356 25 6 -0.000000078 0.000000490 0.000005154 26 6 0.000000230 -0.000001596 -0.000001773 27 6 -0.000000156 0.000000837 -0.000000645 28 6 0.000000170 -0.000000925 -0.000001487 29 6 -0.000000320 0.000001493 -0.000000435 30 6 -0.000000133 0.000000570 -0.000000742 31 6 -0.000000148 0.000001250 -0.000000595 32 1 0.000000168 -0.000001255 -0.000001993 33 1 0.000000260 -0.000001340 0.000001482 34 1 0.000000373 -0.000002363 0.000000971 35 1 -0.000000338 0.000001985 -0.000002481 36 1 -0.000000295 0.000001582 -0.000002787 37 1 -0.000000165 0.000000632 -0.000004024 38 1 -0.000000273 0.000001586 0.000001764 39 1 -0.000000487 0.000003009 0.000000662 40 1 0.000000147 -0.000001084 -0.000000244 41 1 -0.000000598 0.000003775 0.000000756 42 1 0.000000450 -0.000002652 0.000003431 43 1 0.000000578 -0.000003948 -0.000002069 44 1 -0.000000125 0.000001432 0.000005948 45 1 0.000000409 -0.000002786 -0.000002282 46 1 -0.000000216 0.000001521 -0.000000355 47 1 0.000000220 -0.000001631 -0.000001833 48 1 -0.000000421 0.000002717 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005948 RMS 0.000001627 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 0.000000048 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= -1.91D-11 DEPred=-1.11D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.31315462D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 0.00000 0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 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0.00000 2.11111 A59 2.25093 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07426 A72 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 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-0.00511 D121 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.208137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705588 2.595679 2 9 0 -3.549859 -0.990095 1.769181 3 9 0 -6.992516 -0.954753 -1.395865 4 8 0 -0.814895 0.233569 -1.268227 5 7 0 -2.115186 2.018405 0.699873 6 7 0 1.554672 -1.054374 0.250364 7 7 0 -1.846341 2.725102 -0.422585 8 7 0 -3.654756 3.571713 0.625228 9 7 0 8.629450 0.996700 -1.668651 10 6 0 -1.513361 -0.223594 -0.136432 11 6 0 -0.879289 -1.582894 0.286746 12 6 0 -1.363329 0.816517 1.001533 13 6 0 -2.998600 -0.432835 -0.467601 14 6 0 -0.818270 -2.562438 -0.889770 15 6 0 0.488373 -1.411264 0.896976 16 6 0 -3.943182 -0.800811 0.488958 17 6 0 -3.470807 -0.251741 -1.767520 18 6 0 2.657445 -0.985992 1.075777 19 6 0 -5.286573 -0.982289 0.210862 20 6 0 -4.810227 -0.423507 -2.099732 21 6 0 -3.199231 2.529248 1.301061 22 6 0 2.415492 -1.303236 2.383773 23 6 0 -5.696065 -0.785844 -1.098621 24 6 0 3.952181 -0.574307 0.499659 25 6 0 -2.796561 3.644120 -0.421201 26 6 0 5.150538 -0.725533 1.208332 27 6 0 3.987669 -0.017216 -0.784434 28 6 0 6.355402 -0.321156 0.656529 29 6 0 5.187267 0.388651 -1.347558 30 6 0 6.376808 0.239220 -0.626042 31 6 0 7.622610 0.657902 -1.202955 32 1 0 -1.531823 -1.999893 1.058744 33 1 0 -0.308622 1.079674 1.102007 34 1 0 -1.729290 0.428594 1.951040 35 1 0 -0.158131 -2.178174 -1.668074 36 1 0 -1.813832 -2.714020 -1.313560 37 1 0 -0.436551 -3.528310 -0.550771 38 1 0 -1.009710 1.181041 -1.368062 39 1 0 -2.757256 0.024998 -2.533764 40 1 0 -5.983816 -1.264626 0.989188 41 1 0 -5.164385 -0.280512 -3.113263 42 1 0 -3.607889 2.119711 2.213422 43 1 0 3.100206 -1.310144 3.218774 44 1 0 -2.865081 4.390449 -1.199346 45 1 0 5.151559 -1.173668 2.195714 46 1 0 3.060933 0.095273 -1.334405 47 1 0 7.278852 -0.442961 1.210981 48 1 0 5.206575 0.821705 -2.341190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447311 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601473 4.266524 6.292170 0.000000 5 N 5.072936 3.500397 6.084417 2.958008 0.000000 6 N 2.560173 5.326084 8.704850 3.095119 4.807482 7 N 5.961475 4.637726 6.400916 2.826079 1.353369 8 N 7.157621 4.704225 5.976149 4.774222 2.188291 9 N 9.348759 12.810216 15.745743 9.483585 11.049931 10 C 3.851425 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111426 6.371600 2.391992 3.829813 12 C 3.662665 2.938375 6.369667 2.406744 1.449421 13 C 5.013803 2.370152 4.133453 2.419435 2.855170 14 C 3.921308 4.123574 6.400165 2.821506 5.019271 15 C 1.745436 4.152763 7.837679 3.015308 4.310451 16 C 5.233189 1.352592 3.588132 3.734142 3.366606 17 C 6.249753 3.613817 3.610372 2.745667 3.616532 18 C 2.534640 6.245914 9.961513 4.363351 5.652053 19 C 6.540926 2.333366 2.343623 4.864352 4.393289 20 C 7.397922 4.108290 2.353728 4.133501 4.589550 21 C 5.940820 3.567612 5.813836 4.190041 1.340725 22 C 1.715843 6.005098 10.144838 5.112169 5.864799 23 C 7.495835 3.587786 1.340772 4.989367 4.890919 24 C 3.982047 7.620051 11.114142 5.148116 6.601150 25 C 7.097691 5.180848 6.301242 4.034391 2.089026 26 C 4.706723 8.722469 12.421278 6.529902 7.783217 27 C 4.968613 8.017591 11.037087 4.833381 6.602405 28 C 6.080643 9.989978 13.519640 7.444835 8.787848 29 C 6.287030 9.378293 12.253742 6.004689 7.757182 30 C 6.760104 10.285282 13.444591 7.220321 8.777101 31 C 8.191296 11.677909 14.705094 8.448421 10.014808 32 H 2.775940 2.365773 6.077549 3.304109 4.076251 33 H 3.336592 3.903163 7.419750 2.567141 2.075234 34 H 3.342433 2.315216 6.388816 3.352288 2.059571 35 H 4.387224 4.972934 6.948358 2.531347 5.200817 36 H 4.788410 3.935607 5.469969 3.112589 5.151754 37 H 3.828394 4.638685 7.093522 3.848327 5.928572 38 H 5.213377 4.583501 6.352665 0.972432 2.489901 39 H 6.456336 4.491545 4.493568 2.327628 3.852575 40 H 6.947508 2.570584 2.608060 5.835945 5.082155 41 H 8.350635 5.191191 2.597330 4.752525 5.396539 42 H 5.819473 3.141913 5.825374 4.845640 2.128205 43 H 2.452852 6.813744 11.103343 6.151768 6.680150 44 H 8.044401 6.183149 6.756147 4.635478 3.129851 45 H 4.440706 8.713800 12.665935 7.041149 8.076660 46 H 4.896767 7.383281 10.108322 3.878859 5.884634 47 H 6.781883 10.856884 14.516526 8.491932 9.724582 48 H 7.107951 9.841387 12.363950 6.144531 8.018000 6 7 8 9 10 6 N 0.000000 7 N 5.128760 0.000000 8 N 6.977059 2.255001 0.000000 9 N 7.611965 10.690288 12.759087 0.000000 10 C 3.201973 2.981202 4.423806 10.330220 0.000000 11 C 2.490947 4.471819 5.864109 10.044601 1.558469 12 C 3.546719 2.429837 3.603241 10.344950 1.548969 13 C 4.651244 3.361888 4.202526 11.776997 1.536031 14 C 3.033976 5.406780 6.925944 10.125884 2.553598 15 C 1.297101 4.929670 6.486095 8.868928 2.546650 16 C 5.508867 4.202346 4.384145 12.882446 2.574553 17 C 5.474625 3.648196 4.514187 12.164893 2.548105 18 C 1.379164 6.025063 7.798689 6.864969 4.409798 19 C 6.841739 5.097175 4.855251 14.181138 3.864371 20 C 6.814168 4.638014 4.972153 13.521381 3.842374 21 C 6.045321 2.199915 1.323249 12.291688 3.533650 22 C 2.313953 6.501259 7.981575 7.766925 4.790924 23 C 7.380044 5.253964 5.111449 14.447242 4.328620 24 C 2.457776 6.734946 8.664338 5.389478 5.513598 25 C 6.438949 1.321936 1.355270 11.794859 4.084961 26 C 3.735786 7.970137 9.815271 4.831764 6.816736 27 C 2.840067 6.456540 8.560037 4.832805 5.542908 28 C 4.873355 8.815484 10.740516 3.509202 7.909218 29 C 4.222727 7.469017 9.602351 3.510193 6.836672 30 C 5.068972 8.593089 10.644410 2.595228 7.918881 31 C 6.470232 9.723339 11.790316 1.159907 9.240156 32 H 3.327752 4.961737 5.978092 10.939366 2.141034 33 H 2.958263 2.719631 4.199308 9.358022 2.164170 34 H 3.984457 3.304807 3.917193 10.987648 2.197616 35 H 2.806603 5.333235 7.109629 9.343523 2.828950 36 H 4.067812 5.511709 6.830691 11.088628 2.770944 37 H 3.275232 6.411637 7.883537 10.194006 3.500335 38 H 3.767285 1.994493 4.084702 9.645608 1.934832 39 H 5.244915 3.546463 4.833625 11.460790 2.712245 40 H 7.577524 5.918592 5.380257 15.024156 4.726070 41 H 7.553712 5.223301 5.576283 13.927960 4.711129 42 H 6.370278 3.227705 2.152409 12.887362 3.924276 43 H 3.356420 7.349220 8.728604 7.731817 5.807150 44 H 7.161143 2.101088 2.150113 11.994250 4.924056 45 H 4.090992 8.427722 10.126019 5.633785 7.124795 46 H 2.470223 5.641697 7.811932 5.650901 4.739301 47 H 5.836339 9.796647 11.662097 3.491277 8.897564 48 H 4.855123 7.552985 9.740912 3.492708 7.149206 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898748 3.870191 2.494991 0.000000 16 C 3.168594 3.087738 1.393788 3.843084 4.491972 17 C 3.564821 3.640096 1.394835 3.625703 4.911124 18 C 3.672512 4.406946 5.888875 4.292919 2.217589 19 C 4.448668 4.387791 2.448884 4.865594 5.831361 20 C 4.742545 4.799647 2.438428 4.687725 6.166935 21 C 4.829150 2.528577 3.455772 6.032743 5.411963 22 C 3.915522 4.547905 6.180642 4.770628 2.436396 23 C 5.075024 5.074526 2.792690 5.195459 6.528463 24 C 4.940210 5.517329 7.019186 5.351670 3.585572 25 C 5.612379 3.474717 4.082222 6.531046 6.171328 26 C 6.159805 6.697101 8.324836 6.588089 4.722601 27 C 5.223605 5.702453 7.005789 5.439328 4.124995 28 C 7.353194 7.809746 9.421969 7.673066 5.972284 29 C 6.584910 6.972202 8.273910 6.707083 5.509740 30 C 7.536857 7.930447 9.400800 7.725800 6.302170 31 C 8.917548 9.253758 10.702363 9.039753 7.719359 32 H 1.093468 2.822026 2.633788 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182331 2.623358 34 H 2.745626 1.089025 2.864094 4.224504 3.068250 35 H 2.166967 4.188971 3.543389 1.090504 2.754196 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019077 1.092491 2.726415 38 H 3.224087 2.423408 2.714979 3.778763 3.754290 39 H 3.750647 3.881734 2.129997 3.627287 4.936287 40 H 5.162453 5.067565 3.424270 5.647802 6.474506 41 H 5.623016 5.708156 3.422477 5.388861 7.022413 42 H 4.986645 2.864443 3.751614 6.271706 5.565983 43 H 4.950511 5.418671 7.180144 5.814020 3.496090 44 H 6.467818 4.457815 4.880302 7.254510 7.021402 45 H 6.338986 6.915972 8.606229 6.862051 4.846491 46 H 4.579271 5.054789 6.143955 4.723276 3.723813 47 H 8.289084 8.735986 10.413633 8.629525 6.866354 48 H 7.051658 7.371395 8.509354 7.061005 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629247 6.795509 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507459 4.150162 6.834348 4.228052 4.783248 22 C 6.653983 7.279245 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898619 7.768199 1.475717 9.252267 9.141082 25 C 4.679802 4.176712 7.309244 5.291817 4.839205 26 C 9.122440 9.132786 2.510165 10.487811 10.500065 27 C 8.070560 7.526641 2.483628 9.377289 8.904946 28 C 10.311109 10.121028 3.780564 11.669246 11.501249 29 C 9.388967 8.691877 3.763269 10.677522 10.058591 30 C 10.432022 9.925701 4.269777 11.756996 11.303129 31 C 11.779557 11.144958 5.705075 13.089542 12.511958 32 H 2.752655 3.847528 4.310250 3.981529 4.817562 33 H 4.137883 4.472836 3.614584 5.461302 5.724957 34 H 2.924113 4.162143 4.691543 4.203936 5.160136 35 H 4.569083 3.833387 4.108222 5.591195 4.990710 36 H 3.382834 3.002410 5.356055 4.169255 3.852649 37 H 4.562537 4.628508 4.322251 5.530373 5.582842 38 H 3.997689 2.875662 4.910846 5.046241 4.189731 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408174 4.635783 7.084774 4.055938 5.149454 43 H 7.571039 8.316343 2.212136 8.915890 9.573274 44 H 5.564338 4.715894 8.036205 6.059589 5.269578 45 H 9.261012 9.534274 2.740454 10.626894 10.874317 46 H 7.292821 6.555275 2.672249 8.557444 7.925277 47 H 11.250930 11.156308 4.655165 12.616696 12.534234 48 H 9.713925 8.762325 4.630496 10.948676 10.096790 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.794006 8.842631 0.000000 24 C 7.836900 2.538235 9.782019 0.000000 25 C 2.090758 7.714254 5.337660 8.011781 0.000000 26 C 8.962190 3.032471 11.089386 1.400410 9.214425 27 C 7.904764 3.763392 9.719270 1.400180 7.717713 28 C 9.991558 4.412566 12.187466 2.421603 10.032115 29 C 9.051557 4.946518 10.949353 2.421763 8.671662 30 C 10.032870 5.208664 12.125525 2.794252 9.787032 31 C 11.264292 6.620027 13.397104 4.229572 10.866819 32 H 4.832400 4.221650 4.844487 5.693784 5.970317 33 H 3.239831 3.839529 6.111257 4.610089 3.884119 34 H 2.644986 4.512839 5.148845 5.949070 4.135965 35 H 6.342229 4.879192 5.738603 4.915905 6.512688 36 H 6.020584 5.792043 4.340022 6.411945 6.495229 37 H 6.910549 4.657967 5.956823 5.393561 7.551833 38 H 3.706195 5.655078 5.089514 5.584800 3.186870 39 H 4.601358 7.259732 3.369525 7.387650 4.190765 40 H 4.716425 8.514384 2.161245 9.971972 6.020265 41 H 5.589529 9.419018 2.144021 9.810774 5.315687 42 H 1.080335 6.930130 4.875691 8.206667 3.150129 43 H 7.622431 1.079864 9.812705 2.942942 8.518568 44 H 3.134926 8.552266 5.900731 8.602935 1.080376 45 H 9.178654 2.745581 11.343456 2.162023 9.655668 46 H 7.215232 4.024583 8.804372 2.146265 6.909304 47 H 10.891848 5.076197 13.183334 3.404404 10.994643 48 H 9.318759 5.884793 11.090345 3.404816 8.700722 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147610 8.073924 7.526062 8.390386 33 H 5.750871 4.818708 6.824221 6.056623 6.956112 34 H 7.015388 6.353360 8.221930 7.662970 8.507999 35 H 6.210141 4.757963 7.160894 5.938400 7.045215 36 H 7.669190 6.419512 8.737472 7.657879 8.733893 37 H 6.493502 5.652973 7.607498 6.899622 7.786001 38 H 6.944170 5.172063 7.784628 6.247466 7.483199 39 H 8.780649 6.968210 9.661176 8.040819 9.333618 40 H 11.149551 10.204523 12.379705 11.531990 12.556096 41 H 11.192491 9.447373 12.120992 10.522461 11.817594 42 H 9.263674 8.440740 10.375399 9.645305 10.549548 43 H 2.930446 4.299410 4.259049 5.300294 5.283868 44 H 9.809197 8.158422 10.519544 8.993145 10.147605 45 H 1.084319 3.401955 2.131925 3.872581 3.385232 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797082 0.000000 33 H 8.270139 3.313884 0.000000 34 H 9.872098 2.594752 1.778499 0.000000 35 H 8.294552 3.058488 4.278967 4.728823 0.000000 36 H 10.021404 2.493458 4.742650 4.532194 1.775994 37 H 9.104932 2.475120 4.897096 4.856678 1.774472 38 H 8.649734 4.034890 2.569638 3.478565 3.478436 39 H 10.483952 4.302091 4.508545 4.618774 3.515513 40 H 13.915331 4.512837 6.141359 4.679011 6.467937 41 H 12.962914 5.792877 6.572445 6.160347 5.545472 42 H 11.829312 4.755468 3.633467 2.541231 6.740820 43 H 6.623975 5.157245 4.670337 5.287191 5.937299 44 H 11.132097 6.907462 4.774195 5.187606 7.119978 45 H 4.583851 6.829564 6.007272 7.069172 6.643094 46 H 4.598123 5.586617 4.273061 5.818203 3.955031 47 H 2.675286 8.948475 7.739513 9.080414 8.161411 48 H 2.675750 8.057728 6.506885 8.166027 6.183238 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977572 4.813986 0.000000 39 H 3.143432 4.684435 2.397752 0.000000 40 H 4.979173 6.186104 6.023259 4.948233 0.000000 41 H 4.515207 6.282274 4.737424 2.494679 4.297680 42 H 6.246855 7.042605 4.523125 5.258058 4.312484 43 H 6.830863 5.624800 6.643529 8.317702 9.353747 44 H 7.182733 8.308138 3.710952 4.566121 6.818802 45 H 7.950117 6.656913 7.497092 9.292692 11.200918 46 H 5.626357 5.096747 4.213094 5.940936 9.436943 47 H 9.706076 8.494150 8.831144 10.722199 13.289947 48 H 7.927388 7.346639 6.302246 8.005900 11.860398 41 42 43 44 45 41 H 0.000000 42 H 6.046265 0.000000 43 H 10.462232 7.600866 0.000000 44 H 5.546869 4.165933 9.359551 0.000000 45 H 11.636222 9.358129 2.296373 10.332103 0.000000 46 H 8.423859 7.820397 4.765310 7.320138 4.294493 47 H 13.174202 11.229127 4.716389 11.492211 2.455403 48 H 10.457905 10.006202 6.316231 8.898954 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833520 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2703321114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2282040364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000453 -0.000003062 -0.000002200 2 9 0.000000356 -0.000002115 -0.000000407 3 9 -0.000000286 0.000001779 0.000000296 4 8 -0.000000231 0.000001534 0.000000518 5 7 -0.000000062 -0.000000666 0.000003138 6 7 -0.000000234 -0.000000524 -0.000001477 7 7 0.000000118 0.000000526 0.000003765 8 7 0.000000097 -0.000000832 0.000005247 9 7 -0.000000201 0.000001716 -0.000000386 10 6 -0.000000025 0.000000120 0.000000251 11 6 0.000000091 -0.000000330 -0.000001551 12 6 0.000000218 -0.000001260 0.000001365 13 6 -0.000000056 0.000000551 0.000000275 14 6 -0.000000197 0.000001097 -0.000002762 15 6 0.000000138 -0.000001112 -0.000001718 16 6 0.000000022 -0.000000575 -0.000000172 17 6 -0.000000359 0.000002213 0.000000448 18 6 0.000000301 -0.000001313 -0.000001624 19 6 0.000000036 -0.000000250 -0.000000128 20 6 -0.000000487 0.000002616 0.000000530 21 6 0.000000377 -0.000001746 0.000003769 22 6 0.000000386 -0.000002921 -0.000001740 23 6 -0.000000149 0.000001328 0.000000337 24 6 0.000000191 -0.000000669 -0.000001332 25 6 0.000000074 0.000000592 0.000004767 26 6 0.000000237 -0.000001500 -0.000001694 27 6 -0.000000091 0.000000809 -0.000000711 28 6 0.000000111 -0.000000891 -0.000001588 29 6 -0.000000088 0.000001436 -0.000000401 30 6 -0.000000064 0.000000601 -0.000000921 31 6 -0.000000468 0.000001281 -0.000000465 32 1 0.000000182 -0.000001271 -0.000002014 33 1 0.000000201 -0.000001355 0.000001429 34 1 0.000000423 -0.000002296 0.000000930 35 1 -0.000000368 0.000001956 -0.000002469 36 1 -0.000000298 0.000001568 -0.000002801 37 1 -0.000000166 0.000000653 -0.000004044 38 1 -0.000000189 0.000001664 0.000001648 39 1 -0.000000473 0.000003157 0.000000674 40 1 0.000000206 -0.000001145 -0.000000288 41 1 -0.000000595 0.000003841 0.000000774 42 1 0.000000509 -0.000002568 0.000003206 43 1 0.000000621 -0.000003922 -0.000002017 44 1 -0.000000157 0.000001493 0.000005876 45 1 0.000000394 -0.000002689 -0.000002269 46 1 -0.000000289 0.000001486 -0.000000385 47 1 0.000000219 -0.000001592 -0.000001797 48 1 -0.000000430 0.000002584 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000121 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= 3.64D-12 DEPred=-1.21D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.37020858D-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= 3.08488917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 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3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.038533D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705486 2.595694 2 9 0 -3.549860 -0.990187 1.769154 3 9 0 -6.992499 -0.954798 -1.395913 4 8 0 -0.814896 0.233628 -1.268193 5 7 0 -2.115246 2.018409 0.699913 6 7 0 1.554688 -1.054349 0.250364 7 7 0 -1.846399 2.725124 -0.422533 8 7 0 -3.654851 3.571684 0.625259 9 7 0 8.629510 0.996528 -1.668705 10 6 0 -1.513368 -0.223566 -0.136414 11 6 0 -0.879274 -1.582860 0.286749 12 6 0 -1.363372 0.816532 1.001568 13 6 0 -2.998600 -0.432829 -0.467603 14 6 0 -0.818239 -2.562390 -0.889778 15 6 0 0.488384 -1.411214 0.896981 16 6 0 -3.943179 -0.800864 0.488935 17 6 0 -3.470804 -0.251691 -1.767518 18 6 0 2.657458 -0.985946 1.075781 19 6 0 -5.286565 -0.982363 0.210823 20 6 0 -4.810218 -0.423471 -2.099744 21 6 0 -3.199314 2.529222 1.301088 22 6 0 2.415496 -1.303147 2.383786 23 6 0 -5.696053 -0.785873 -1.098654 24 6 0 3.952203 -0.574299 0.499654 25 6 0 -2.796640 3.644121 -0.421156 26 6 0 5.150552 -0.725495 1.208346 27 6 0 3.987707 -0.017279 -0.784469 28 6 0 6.355424 -0.321163 0.656531 29 6 0 5.187315 0.388545 -1.347605 30 6 0 6.376848 0.239141 -0.626071 31 6 0 7.622660 0.657774 -1.202999 32 1 0 -1.531802 -1.999879 1.058743 33 1 0 -0.308672 1.079707 1.102060 34 1 0 -1.729340 0.428589 1.951065 35 1 0 -0.158110 -2.178105 -1.668079 36 1 0 -1.813800 -2.713984 -1.313567 37 1 0 -0.436503 -3.528258 -0.550790 38 1 0 -1.009722 1.181099 -1.368015 39 1 0 -2.757255 0.025098 -2.533746 40 1 0 -5.983806 -1.264748 0.989134 41 1 0 -5.164373 -0.280441 -3.113271 42 1 0 -3.607977 2.119666 2.213438 43 1 0 3.100204 -1.310034 3.218791 44 1 0 -2.865164 4.390456 -1.199295 45 1 0 5.151560 -1.173573 2.195754 46 1 0 3.060978 0.095189 -1.334455 47 1 0 7.278868 -0.442946 1.210998 48 1 0 5.206636 0.821543 -2.341261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447291 0.000000 3 F 8.752903 4.676608 0.000000 4 O 4.601441 4.266524 6.292173 0.000000 5 N 5.072891 3.500435 6.084409 2.958006 0.000000 6 N 2.560173 5.326092 8.704857 3.095130 4.807531 7 N 5.961424 4.637759 6.400909 2.826074 1.353370 8 N 7.157579 4.704274 5.976125 4.774215 2.188291 9 N 9.348761 12.810269 15.745769 9.483630 11.050085 10 C 3.851401 2.892438 5.669383 1.406347 2.467418 11 C 2.834923 3.111401 6.371603 2.391990 3.829814 12 C 3.662622 2.938393 6.369661 2.406745 1.449421 13 C 5.013790 2.370152 4.133453 2.419436 2.855167 14 C 3.921328 4.123529 6.400156 2.821510 5.019269 15 C 1.745436 4.152754 7.837684 3.015299 4.310458 16 C 5.233177 1.352592 3.588132 3.734144 3.366624 17 C 6.249749 3.613817 3.610372 2.745670 3.616504 18 C 2.534640 6.245925 9.961521 4.363350 5.652091 19 C 6.540920 2.333366 2.343623 4.864354 4.393302 20 C 7.397922 4.108289 2.353728 4.133503 4.589524 21 C 5.940782 3.567661 5.813816 4.190036 1.340725 22 C 1.715843 6.005097 10.144843 5.112148 5.864793 23 C 7.495834 3.587786 1.340772 4.989370 4.890912 24 C 3.982047 7.620075 11.114155 5.148132 6.601225 25 C 7.097643 5.180889 6.301225 4.034383 2.089026 26 C 4.706721 8.722485 12.421289 6.529911 7.783273 27 C 4.968616 8.017635 11.037107 4.833420 6.602534 28 C 6.080643 9.990004 13.519655 7.444854 8.787932 29 C 6.287033 9.378343 12.253765 6.004735 7.757331 30 C 6.760105 10.285324 13.444612 7.220356 8.777226 31 C 8.191298 11.677957 14.705117 8.448462 10.014950 32 H 2.775942 2.365739 6.077561 3.304109 4.076249 33 H 3.336533 3.903175 7.419745 2.567141 2.075234 34 H 3.342401 2.315235 6.388808 3.352289 2.059572 35 H 4.387243 4.972895 6.948340 2.531349 5.200817 36 H 4.788426 3.935550 5.469958 3.112601 5.151749 37 H 3.828432 4.638636 7.093519 3.848328 5.928571 38 H 5.213334 4.583516 6.352673 0.972432 2.489899 39 H 6.456334 4.491545 4.493567 2.327631 3.852533 40 H 6.947502 2.570585 2.608060 5.835947 5.082177 41 H 8.350638 5.191191 2.597329 4.752528 5.396504 42 H 5.819444 3.141967 5.825352 4.845637 2.128205 43 H 2.452851 6.813744 11.103348 6.151742 6.680135 44 H 8.044351 6.183189 6.756130 4.635469 3.129852 45 H 4.440703 8.713801 12.665942 7.041147 8.076681 46 H 4.896772 7.383333 10.108345 3.878911 5.884787 47 H 6.781881 10.856904 14.516538 8.491947 9.724653 48 H 7.107955 9.841448 12.363978 6.144589 8.018178 6 7 8 9 10 6 N 0.000000 7 N 5.128801 0.000000 8 N 6.977107 2.255001 0.000000 9 N 7.611966 10.690448 12.759280 0.000000 10 C 3.201994 2.981198 4.423801 10.330272 0.000000 11 C 2.490948 4.471816 5.864106 10.044602 1.558469 12 C 3.546770 2.429836 3.603241 10.345069 1.548969 13 C 4.651258 3.361884 4.202516 11.777039 1.536031 14 C 3.033957 5.406776 6.925934 10.125838 2.553597 15 C 1.297101 4.929668 6.486101 8.868929 2.546650 16 C 5.508876 4.202363 4.384165 12.882490 2.574552 17 C 5.474639 3.648163 4.514139 12.164925 2.548106 18 C 1.379164 6.025091 7.798731 6.864970 4.409811 19 C 6.841746 5.097189 4.855264 14.181177 3.864370 20 C 6.814180 4.637985 4.972101 13.521408 3.842375 21 C 6.045373 2.199915 1.323249 12.291863 3.533647 22 C 2.313953 6.501242 7.981573 7.766927 4.790916 23 C 7.380053 5.253958 5.111427 14.447272 4.328620 24 C 2.457777 6.735013 8.664422 5.389479 5.513625 25 C 6.438992 1.321936 1.355270 11.795043 4.084956 26 C 3.735788 7.970186 9.815338 4.831763 6.816755 27 C 2.840066 6.456669 8.560180 4.832806 5.542956 28 C 4.873356 8.815563 10.740616 3.509202 7.909247 29 C 4.222727 7.469169 9.602523 3.510193 6.836726 30 C 5.068973 8.593214 10.644560 2.595228 7.918925 31 C 6.470233 9.723485 11.790490 1.159907 9.240205 32 H 3.327750 4.961734 5.978090 10.939364 2.141034 33 H 2.958326 2.719630 4.199310 9.358160 2.164170 34 H 3.984511 3.304807 3.917194 10.987769 2.197616 35 H 2.806586 5.333231 7.109618 9.343477 2.828948 36 H 4.067798 5.511706 6.830677 11.088587 2.770944 37 H 3.275197 6.411633 7.883529 10.193920 3.500334 38 H 3.767304 1.994487 4.084697 9.645687 1.934834 39 H 5.244934 3.546409 4.833556 11.460820 2.712248 40 H 7.577528 5.918616 5.380290 15.024196 4.726069 41 H 7.553724 5.223259 5.576211 13.927980 4.711130 42 H 6.370333 3.227705 2.152409 12.887535 3.924274 43 H 3.356420 7.349193 8.728594 7.731822 5.807140 44 H 7.161181 2.101089 2.150113 11.994442 4.924050 45 H 4.090995 8.427734 10.126045 5.633784 7.124801 46 H 2.470222 5.641853 7.812096 5.650902 4.739361 47 H 5.836340 9.796714 11.662185 3.491276 8.897588 48 H 4.855122 7.553174 9.741122 3.492710 7.149270 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528505 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507426 2.898757 3.870192 2.494990 0.000000 16 C 3.168582 3.087745 1.393788 3.843055 4.491969 17 C 3.564835 3.640082 1.394835 3.625721 4.911132 18 C 3.672513 4.406984 5.888885 4.292909 2.217589 19 C 4.448660 4.387794 2.448884 4.865567 5.831360 20 C 4.742558 4.799634 2.438428 4.687737 6.166943 21 C 4.829149 2.528576 3.455763 6.032737 5.411973 22 C 3.915522 4.547902 6.180640 4.770635 2.436396 23 C 5.075026 5.074520 2.792690 5.195451 6.528467 24 C 4.940212 5.517397 7.019206 5.351648 3.585573 25 C 5.612375 3.474717 4.082214 6.531037 6.171328 26 C 6.159807 6.697150 8.324851 6.588078 4.722602 27 C 5.223606 5.702563 7.005825 5.439283 4.124996 28 C 7.353195 7.809816 9.421991 7.673045 5.972285 29 C 6.584911 6.972323 8.273951 6.707034 5.509741 30 C 7.536859 7.930549 9.400834 7.725762 6.302172 31 C 8.917549 9.253870 10.702401 9.039709 7.719360 32 H 1.093467 2.822022 2.633795 2.149959 2.110413 33 H 2.842460 1.091674 3.462271 4.182337 2.623365 34 H 2.745630 1.089025 2.864091 4.224505 3.068268 35 H 2.166967 4.188976 3.543376 1.090504 2.754198 36 H 2.171127 4.245854 2.706118 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726413 38 H 3.224086 2.423407 2.714985 3.778767 3.754280 39 H 3.750671 3.881716 2.129998 3.627327 4.936300 40 H 5.162440 5.067572 3.424270 5.647765 6.474503 41 H 5.623033 5.708139 3.422477 5.388885 7.022423 42 H 4.986647 2.864444 3.751607 6.271701 5.566000 43 H 4.950510 5.418660 7.180140 5.814029 3.496090 44 H 6.467813 4.457815 4.880293 7.254500 7.021399 45 H 6.338988 6.915992 8.606235 6.862056 4.846493 46 H 4.579272 5.054920 6.143999 4.723218 3.723815 47 H 8.289085 8.736044 10.413653 8.629510 6.866354 48 H 7.051659 7.371536 8.509403 7.060944 6.142745 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795518 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134280 2.424456 0.000000 21 C 3.507478 4.150123 6.834394 4.228063 4.783207 22 C 6.653984 7.279245 1.367493 8.009146 8.549083 23 C 2.365001 2.384211 8.634196 1.386008 1.384998 24 C 7.898639 7.768215 1.475717 9.252284 9.141096 25 C 4.679820 4.176666 7.309277 5.291831 4.839160 26 C 9.122455 9.132800 2.510165 10.487823 10.500077 27 C 8.070597 7.526667 2.483629 9.377319 8.904967 28 C 10.311132 10.121047 3.780564 11.669265 11.501265 29 C 9.389009 8.691907 3.763270 10.677558 10.058615 30 C 10.432057 9.925727 4.269778 11.757026 11.303151 31 C 11.779598 11.144988 5.705076 13.089577 12.511983 32 H 2.752646 3.847550 4.310249 3.981527 4.817584 33 H 4.137888 4.472826 3.614628 5.461305 5.724946 34 H 2.924118 4.162131 4.691591 4.203936 5.160123 35 H 4.569054 3.833393 4.108215 5.591165 4.990710 36 H 3.382795 3.002436 5.356048 4.169217 3.852667 37 H 4.562509 4.628531 4.322230 5.530347 5.582861 38 H 3.997701 2.875658 4.910848 5.046254 4.189731 39 H 3.350407 1.082991 6.585591 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839015 2.163343 8.900951 3.399592 1.083106 42 H 3.408192 4.635748 7.084827 4.055947 5.149415 43 H 7.571039 8.316340 2.212137 8.915892 9.573275 44 H 5.564355 4.715846 8.036232 6.059604 5.269530 45 H 9.261017 9.534283 2.740454 10.626898 10.874326 46 H 7.292865 6.555306 2.672250 8.557480 7.925301 47 H 11.250948 11.156325 4.655166 12.616712 12.534249 48 H 9.713976 8.762361 4.630497 10.948720 10.096819 21 22 23 24 25 21 C 0.000000 22 C 6.883703 0.000000 23 C 4.793988 8.842635 0.000000 24 C 7.836984 2.538235 9.782034 0.000000 25 C 2.090758 7.714241 5.337645 8.011855 0.000000 26 C 8.962256 3.032469 11.089398 1.400410 9.214482 27 C 7.904903 3.763395 9.719294 1.400180 7.717850 28 C 9.991655 4.412566 12.187483 2.421604 10.032206 29 C 9.051718 4.946521 10.949380 2.421763 8.671829 30 C 10.033010 5.208666 12.125549 2.794253 9.787173 31 C 11.264453 6.620029 13.397131 4.229573 10.866985 32 H 4.832399 4.221651 4.844498 5.693782 5.970314 33 H 3.239833 3.839518 6.111252 4.610171 3.884120 34 H 2.644986 4.512850 5.148837 5.949143 4.135965 35 H 6.342223 4.879201 5.738586 4.915885 6.512678 36 H 6.020571 5.792048 4.340010 6.411927 6.495219 37 H 6.910545 4.657977 5.956820 5.393518 7.551826 38 H 3.706192 5.655051 5.089522 5.584828 3.186863 39 H 4.601304 7.259732 3.369524 7.387666 4.190694 40 H 4.716452 8.514388 2.161245 9.971989 6.020294 41 H 5.589474 9.419022 2.144021 9.810786 5.315621 42 H 1.080335 6.930144 4.875672 8.206754 3.150129 43 H 7.622427 1.079864 9.812707 2.942943 8.518546 44 H 3.134926 8.552249 5.900716 8.603006 1.080376 45 H 9.178682 2.745576 11.343463 2.162023 9.655686 46 H 7.215390 4.024587 8.804400 2.146265 6.909466 47 H 10.891933 5.076196 13.183348 3.404404 10.994722 48 H 9.318952 5.884797 11.090378 3.404816 8.700929 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804431 6.147610 8.073921 7.526062 8.390384 33 H 5.750928 4.818843 6.824303 6.056768 6.956232 34 H 7.015444 6.353469 8.222004 7.663089 8.508102 35 H 6.210136 4.757913 7.160878 5.938346 7.045178 36 H 7.669181 6.419475 8.737454 7.657836 8.733860 37 H 6.493475 5.652894 7.607454 6.899535 7.785930 38 H 6.944186 5.172131 7.784662 6.247545 7.483260 39 H 8.780664 6.968234 9.661195 8.040847 9.333642 40 H 11.149564 10.204554 12.379724 11.532027 12.556127 41 H 11.192503 9.447388 12.121006 10.522478 11.817610 42 H 9.263746 8.440877 10.375499 9.645463 10.549688 43 H 2.930444 4.299415 4.259049 5.300299 5.283872 44 H 9.809251 8.158558 10.519634 8.993315 10.147748 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270270 3.313875 0.000000 34 H 9.872211 2.594747 1.778499 0.000000 35 H 8.294510 3.058488 4.278980 4.728828 0.000000 36 H 10.021365 2.493456 4.742653 4.532187 1.775994 37 H 9.104853 2.475120 4.897100 4.856680 1.774471 38 H 8.649805 4.034890 2.569635 3.478565 3.478438 39 H 10.483979 4.302121 4.508530 4.618760 3.515542 40 H 13.915368 4.512826 6.141365 4.679015 6.467900 41 H 12.962932 5.792904 6.572431 6.160331 5.545483 42 H 11.829471 4.755468 3.633468 2.541232 6.740815 43 H 6.623979 5.157245 4.670316 5.287195 5.937311 44 H 11.132269 6.907458 4.774197 5.187606 7.119965 45 H 4.583850 6.829560 6.007293 7.069199 6.643108 46 H 4.598123 5.586620 4.273221 5.818328 3.954958 47 H 2.675286 8.948470 7.739580 9.080478 8.161403 48 H 2.675750 8.057728 6.507052 8.166164 6.183167 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813988 0.000000 39 H 3.143488 4.684479 2.397736 0.000000 40 H 4.979123 6.186066 6.023274 4.948233 0.000000 41 H 4.515241 6.282307 4.737419 2.494678 4.297680 42 H 6.246840 7.042603 4.523123 5.258013 4.312510 43 H 6.830870 5.624817 6.643495 8.317698 9.353751 44 H 7.182723 8.308128 3.710945 4.566044 6.818833 45 H 7.950122 6.656913 7.497088 9.292703 11.200920 46 H 5.626308 5.096652 4.213184 5.940963 9.436980 47 H 9.706063 8.494115 8.831170 10.722217 13.289962 48 H 7.927334 7.346534 6.302348 8.005931 11.860444 41 42 43 44 45 41 H 0.000000 42 H 6.046214 0.000000 43 H 10.462232 7.600873 0.000000 44 H 5.546796 4.165933 9.359524 0.000000 45 H 11.636232 9.358164 2.296364 10.332117 0.000000 46 H 8.423875 7.820550 4.765317 7.320297 4.294493 47 H 13.174215 11.229215 4.716387 11.492288 2.455402 48 H 10.457925 10.006388 6.316237 8.899168 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478931 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833542 0.0627583 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2684884742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2263604163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000006 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2236 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000446 -0.000003165 -0.000001939 2 9 0.000000287 -0.000002087 -0.000000347 3 9 -0.000000187 0.000001734 0.000000317 4 8 -0.000000246 0.000001306 0.000000666 5 7 0.000000095 -0.000000944 0.000002809 6 7 0.000000175 -0.000000311 -0.000001505 7 7 -0.000000000 0.000000544 0.000003725 8 7 0.000000124 -0.000000894 0.000005139 9 7 -0.000000341 0.000001867 -0.000000367 10 6 0.000000013 0.000000173 -0.000000026 11 6 0.000000018 -0.000000433 -0.000001655 12 6 0.000000305 -0.000001124 0.000001350 13 6 -0.000000136 0.000000646 0.000000000 14 6 -0.000000229 0.000000986 -0.000002899 15 6 0.000000230 -0.000001036 -0.000001635 16 6 0.000000044 -0.000000469 -0.000000131 17 6 -0.000000269 0.000002143 0.000000600 18 6 0.000000066 -0.000001422 -0.000001584 19 6 0.000000198 -0.000000157 0.000000098 20 6 -0.000000317 0.000002540 0.000000509 21 6 0.000000358 -0.000001270 0.000003715 22 6 0.000000454 -0.000002971 -0.000001944 23 6 -0.000000425 0.000001474 0.000000206 24 6 0.000000114 -0.000000694 -0.000001278 25 6 0.000000003 0.000000570 0.000005131 26 6 0.000000220 -0.000001653 -0.000001731 27 6 -0.000000130 0.000000943 -0.000000823 28 6 0.000000100 -0.000000928 -0.000001351 29 6 -0.000000368 0.000001433 -0.000000437 30 6 -0.000000119 0.000000675 -0.000000924 31 6 -0.000000151 0.000001175 -0.000000536 32 1 0.000000191 -0.000001214 -0.000002009 33 1 0.000000280 -0.000001309 0.000001556 34 1 0.000000343 -0.000002378 0.000000894 35 1 -0.000000352 0.000001977 -0.000002461 36 1 -0.000000267 0.000001584 -0.000002774 37 1 -0.000000173 0.000000627 -0.000004033 38 1 -0.000000349 0.000001656 0.000001808 39 1 -0.000000496 0.000002964 0.000000630 40 1 0.000000129 -0.000001094 -0.000000251 41 1 -0.000000614 0.000003779 0.000000724 42 1 0.000000479 -0.000002588 0.000003295 43 1 0.000000614 -0.000003938 -0.000002078 44 1 -0.000000127 0.000001467 0.000005934 45 1 0.000000403 -0.000002763 -0.000002296 46 1 -0.000000218 0.000001491 -0.000000360 47 1 0.000000263 -0.000001620 -0.000001800 48 1 -0.000000437 0.000002705 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005934 RMS 0.000001627 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 0.000000064 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= -1.46D-11 DEPred=-1.04D-10 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-6.09029566D-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= 3.08488912D-03 Quartic linear search produced a step of -0.56614. Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 -0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 -0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R40 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 -0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87548 A10 1.90165 0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 -0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A40 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 0.00000 -0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 -0.00000 0.00000 2.00366 A46 2.07341 -0.00000 -0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 -0.00000 0.00000 0.00000 2.20603 A48 2.04665 -0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 -0.00000 -0.00000 0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A53 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 -0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 -0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 -0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 0.00000 -0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A77 2.09510 0.00000 -0.00000 0.00000 -0.00000 2.09510 A78 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A81 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A84 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A85 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 0.00000 0.00000 -0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 -0.00000 0.00000 0.00000 3.12244 D5 -2.84102 0.00000 -0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 -0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 -0.00000 -0.00000 -0.00000 -0.00001 1.35832 D8 3.03714 0.00000 0.00000 -0.00000 0.00000 3.03714 D9 0.01016 -0.00000 -0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 -0.00000 -0.00000 -0.00000 -0.00000 -1.02876 D11 1.05701 0.00000 -0.00000 -0.00000 -0.00000 1.05700 D12 3.12070 -0.00000 -0.00000 -0.00000 -0.00000 3.12069 D13 1.97175 -0.00000 0.00000 -0.00000 -0.00000 1.97175 D14 -2.22568 0.00000 0.00000 -0.00000 0.00000 -2.22568 D15 -0.16199 0.00000 0.00000 -0.00000 0.00000 -0.16199 D16 -0.01635 0.00000 0.00000 0.00000 0.00000 -0.01635 D17 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D18 -3.02863 -0.00000 -0.00000 0.00000 -0.00000 -3.02863 D19 0.11915 -0.00000 -0.00000 -0.00000 -0.00000 0.11914 D20 -0.00626 -0.00000 -0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -3.13878 D22 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12646 0.00000 0.00001 -0.00000 0.00000 -3.12646 D24 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 -0.00000 -0.00000 -0.00000 0.01457 D27 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91781 0.00000 0.00001 0.00000 0.00001 -0.91780 D31 1.25299 0.00000 0.00001 0.00000 0.00001 1.25300 D32 -2.98441 0.00000 0.00001 0.00000 0.00001 -2.98440 D33 -2.98850 0.00000 0.00001 0.00000 0.00001 -2.98849 D34 -0.81770 0.00000 0.00001 0.00000 0.00001 -0.81769 D35 1.22808 -0.00000 0.00001 0.00000 0.00001 1.22809 D36 1.17814 0.00000 0.00001 0.00000 0.00001 1.17815 D37 -2.93424 0.00000 0.00001 0.00000 0.00001 -2.93423 D38 -0.88846 0.00000 0.00001 0.00000 0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00001 1.23165 D40 -0.85245 -0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95948 D42 -2.99693 -0.00000 0.00000 0.00001 0.00001 -2.99692 D43 1.20217 -0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 -0.00000 0.00000 0.00001 0.00001 -0.90486 D45 -0.88696 0.00000 0.00000 0.00000 0.00001 -0.88695 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97104 D47 1.20509 0.00000 0.00000 0.00000 0.00001 1.20510 D48 -3.06858 0.00000 0.00001 0.00000 0.00002 -3.06856 D49 0.06723 0.00000 0.00002 0.00001 0.00002 0.06725 D50 1.15201 0.00000 0.00001 0.00000 0.00002 1.15202 D51 -1.99537 0.00000 0.00002 0.00001 0.00002 -1.99535 D52 -0.96664 0.00000 0.00001 0.00000 0.00002 -0.96662 D53 2.16916 0.00000 0.00002 0.00001 0.00003 2.16919 D54 1.11849 -0.00000 0.00000 0.00001 0.00001 1.11850 D55 -0.98368 -0.00000 0.00000 0.00001 0.00001 -0.98368 D56 -3.07179 -0.00000 0.00000 0.00001 0.00001 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00001 -1.07165 D58 3.10935 0.00000 0.00000 0.00000 0.00001 3.10936 D59 1.02124 0.00000 0.00000 0.00000 0.00001 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00001 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03088 D63 1.93034 0.00000 0.00003 0.00001 0.00003 1.93038 D64 -1.22094 0.00000 0.00003 0.00001 0.00003 -1.22091 D65 -2.17153 0.00000 0.00003 0.00001 0.00004 -2.17149 D66 0.96037 0.00000 0.00003 0.00001 0.00004 0.96041 D67 -0.10449 0.00000 0.00003 0.00001 0.00004 -0.10446 D68 3.02741 0.00000 0.00003 0.00001 0.00004 3.02744 D69 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13987 0.00000 -0.00000 -0.00000 -0.00001 -3.13988 D72 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 0.00000 -0.00000 -0.00000 -0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 0.00000 0.00000 0.00000 0.00000 3.13838 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00294 0.00000 0.00000 -0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 -0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D86 -3.12321 0.00000 0.00000 -0.00000 -0.00000 -3.12321 D87 3.13047 -0.00000 -0.00001 0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 -0.00000 0.00000 -0.00000 0.00404 D89 -2.92710 -0.00000 0.00001 -0.00001 -0.00000 -2.92711 D90 0.21615 0.00000 0.00001 -0.00001 -0.00000 0.21615 D91 0.22934 0.00000 0.00001 -0.00001 -0.00000 0.22934 D92 -2.91059 0.00000 0.00002 -0.00002 -0.00000 -2.91059 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 -0.00000 0.00000 -3.13045 D102 0.02449 0.00000 0.00000 -0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 0.00000 -3.11876 D105 3.13256 -0.00000 -0.00000 0.00000 0.00000 3.13256 D106 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00671 D107 -0.00741 -0.00000 -0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 -0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 -0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 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 0.000039 0.000004 NO Predicted change in Energy=-2.001682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705557 2.595681 2 9 0 -3.549859 -0.990121 1.769171 3 9 0 -6.992507 -0.954776 -1.395886 4 8 0 -0.814896 0.233597 -1.268217 5 7 0 -2.115211 2.018407 0.699892 6 7 0 1.554677 -1.054357 0.250364 7 7 0 -1.846370 2.725116 -0.422559 8 7 0 -3.654802 3.571696 0.625252 9 7 0 8.629478 0.996616 -1.668676 10 6 0 -1.513362 -0.223579 -0.136428 11 6 0 -0.879282 -1.582878 0.286744 12 6 0 -1.363343 0.816525 1.001545 13 6 0 -2.998599 -0.432829 -0.467604 14 6 0 -0.818257 -2.562417 -0.889776 15 6 0 0.488377 -1.411243 0.896976 16 6 0 -3.943180 -0.800825 0.488948 17 6 0 -3.470804 -0.251724 -1.767522 18 6 0 2.657449 -0.985970 1.075779 19 6 0 -5.286568 -0.982313 0.210846 20 6 0 -4.810222 -0.423497 -2.099740 21 6 0 -3.199266 2.529232 1.301079 22 6 0 2.415493 -1.303204 2.383777 23 6 0 -5.696059 -0.785857 -1.098636 24 6 0 3.952189 -0.574300 0.499658 25 6 0 -2.796602 3.644122 -0.421172 26 6 0 5.150542 -0.725505 1.208343 27 6 0 3.987686 -0.017248 -0.784451 28 6 0 6.355410 -0.321150 0.656535 29 6 0 5.187289 0.388598 -1.347581 30 6 0 6.376825 0.239185 -0.626054 31 6 0 7.622633 0.657841 -1.202974 32 1 0 -1.531816 -1.999882 1.058740 33 1 0 -0.308639 1.079692 1.102023 34 1 0 -1.729301 0.428591 1.951049 35 1 0 -0.158118 -2.178148 -1.668076 36 1 0 -1.813818 -2.714000 -1.313569 37 1 0 -0.436537 -3.528289 -0.550779 38 1 0 -1.009719 1.181068 -1.368047 39 1 0 -2.757254 0.025032 -2.533761 40 1 0 -5.983811 -1.264668 0.989167 41 1 0 -5.164378 -0.280493 -3.113270 42 1 0 -3.607922 2.119682 2.213435 43 1 0 3.100205 -1.310110 3.218780 44 1 0 -2.865128 4.390456 -1.199312 45 1 0 5.151556 -1.173609 2.195739 46 1 0 3.060954 0.095226 -1.334432 47 1 0 7.278856 -0.442940 1.210996 48 1 0 5.206604 0.821619 -2.341227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601466 4.266524 6.292170 0.000000 5 N 5.072923 3.500402 6.084416 2.958009 0.000000 6 N 2.560173 5.326085 8.704850 3.095124 4.807497 7 N 5.961463 4.637729 6.400913 2.826082 1.353370 8 N 7.157607 4.704225 5.976137 4.774221 2.188291 9 N 9.348761 12.810236 15.745754 9.483605 11.050000 10 C 3.851419 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111419 6.371598 2.391993 3.829812 12 C 3.662653 2.938379 6.369668 2.406744 1.449420 13 C 5.013799 2.370152 4.133453 2.419435 2.855167 14 C 3.921312 4.123561 6.400157 2.821511 5.019271 15 C 1.745436 4.152760 7.837678 3.015308 4.310454 16 C 5.233186 1.352592 3.588132 3.734142 3.366606 17 C 6.249751 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245917 9.961514 4.363352 5.652067 19 C 6.540923 2.333366 2.343623 4.864352 4.393290 20 C 7.397921 4.108289 2.353728 4.133501 4.589545 21 C 5.940806 3.567614 5.813829 4.190040 1.340725 22 C 1.715843 6.005097 10.144837 5.112165 5.864798 23 C 7.495833 3.587786 1.340772 4.989368 4.890917 24 C 3.982048 7.620059 11.114145 5.148124 6.601179 25 C 7.097678 5.180850 6.301233 4.034392 2.089026 26 C 4.706722 8.722472 12.421281 6.529906 7.783235 27 C 4.968616 8.017609 11.037094 4.833399 6.602463 28 C 6.080643 9.989986 13.519644 7.444843 8.787879 29 C 6.287032 9.378313 12.253751 6.004710 7.757250 30 C 6.760105 10.285298 13.444598 7.220336 8.777154 31 C 8.191297 11.677927 14.705103 8.448439 10.014871 32 H 2.775941 2.365761 6.077547 3.304108 4.076245 33 H 3.336580 3.903168 7.419750 2.567140 2.075234 34 H 3.342419 2.315222 6.388819 3.352288 2.059571 35 H 4.387227 4.972924 6.948352 2.531355 5.200823 36 H 4.788414 3.935591 5.469960 3.112592 5.151751 37 H 3.828404 4.638667 7.093512 3.848332 5.928571 38 H 5.213369 4.583504 6.352665 0.972432 2.489904 39 H 6.456335 4.491545 4.493568 2.327629 3.852567 40 H 6.947505 2.570584 2.608060 5.835945 5.082158 41 H 8.350634 5.191191 2.597330 4.752526 5.396533 42 H 5.819459 3.141913 5.825367 4.845638 2.128205 43 H 2.452851 6.813744 11.103343 6.151763 6.680148 44 H 8.044389 6.183151 6.756137 4.635480 3.129851 45 H 4.440704 8.713796 12.665936 7.041148 8.076659 46 H 4.896771 7.383303 10.108331 3.878884 5.884707 47 H 6.781882 10.856889 14.516529 8.491938 9.724605 48 H 7.107955 9.841413 12.363962 6.144557 8.018085 6 7 8 9 10 6 N 0.000000 7 N 5.128777 0.000000 8 N 6.977075 2.255001 0.000000 9 N 7.611965 10.690365 12.759180 0.000000 10 C 3.201979 2.981202 4.423802 10.330241 0.000000 11 C 2.490947 4.471820 5.864105 10.044600 1.558469 12 C 3.546733 2.429836 3.603241 10.344998 1.548969 13 C 4.651247 3.361885 4.202517 11.777014 1.536031 14 C 3.033972 5.406784 6.925939 10.125863 2.553599 15 C 1.297101 4.929673 6.486096 8.868928 2.546651 16 C 5.508869 4.202346 4.384139 12.882464 2.574553 17 C 5.474628 3.648189 4.514173 12.164907 2.548105 18 C 1.379164 6.025078 7.798705 6.864970 4.409802 19 C 6.841739 5.097176 4.855244 14.181153 3.864371 20 C 6.814170 4.638008 4.972137 13.521393 3.842374 21 C 6.045336 2.199915 1.323248 12.291767 3.533647 22 C 2.313953 6.501258 7.981575 7.766927 4.790922 23 C 7.380045 5.253962 5.111437 14.447254 4.328620 24 C 2.457777 6.734977 8.664373 5.389479 5.513607 25 C 6.438967 1.321936 1.355270 11.794950 4.084959 26 C 3.735788 7.970157 9.815295 4.831763 6.816741 27 C 2.840065 6.456604 8.560105 4.832805 5.542927 28 C 4.873356 8.815518 10.740557 3.509202 7.909228 29 C 4.222726 7.469092 9.602435 3.510193 6.836694 30 C 5.068971 8.593148 10.644479 2.595227 7.918898 31 C 6.470232 9.723409 11.790398 1.159907 9.240175 32 H 3.327751 4.961733 5.978082 10.939364 2.141032 33 H 2.958282 2.719630 4.199310 9.358077 2.164170 34 H 3.984467 3.304806 3.917192 10.987692 2.197616 35 H 2.806597 5.333245 7.109631 9.343499 2.828953 36 H 4.067808 5.511709 6.830682 11.088607 2.770944 37 H 3.275226 6.411641 7.883531 10.193973 3.500335 38 H 3.767295 1.994496 4.084704 9.645648 1.934832 39 H 5.244920 3.546454 4.833609 11.460803 2.712246 40 H 7.577523 5.918595 5.380254 15.024172 4.726070 41 H 7.553714 5.223293 5.576264 13.927969 4.711129 42 H 6.370291 3.227705 2.152409 12.887437 3.924272 43 H 3.356420 7.349217 8.728604 7.731822 5.807148 44 H 7.161161 2.101088 2.150113 11.994350 4.924054 45 H 4.090995 8.427722 10.126020 5.633784 7.124795 46 H 2.470220 5.641778 7.812015 5.650901 4.739327 47 H 5.836340 9.796674 11.662130 3.491276 8.897571 48 H 4.855121 7.553081 9.741018 3.492709 7.149233 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507426 2.898750 3.870191 2.494990 0.000000 16 C 3.168590 3.087740 1.393788 3.843075 4.491970 17 C 3.564823 3.640094 1.394835 3.625706 4.911125 18 C 3.672512 4.406957 5.888878 4.292916 2.217589 19 C 4.448664 4.387793 2.448884 4.865583 5.831359 20 C 4.742547 4.799646 2.438428 4.687725 6.166936 21 C 4.829145 2.528576 3.455764 6.032738 5.411964 22 C 3.915522 4.547903 6.180641 4.770630 2.436396 23 C 5.075022 5.074526 2.792690 5.195453 6.528462 24 C 4.940211 5.517351 7.019193 5.351663 3.585572 25 C 5.612378 3.474717 4.082215 6.531046 6.171330 26 C 6.159807 6.697113 8.324840 6.588089 4.722602 27 C 5.223604 5.702497 7.005803 5.439308 4.124995 28 C 7.353195 7.809768 9.421976 7.673060 5.972285 29 C 6.584908 6.972251 8.273927 6.707060 5.509740 30 C 7.536857 7.930486 9.400813 7.725784 6.302171 31 C 8.917547 9.253802 10.702378 9.039733 7.719359 32 H 1.093467 2.822022 2.633787 2.149959 2.110413 33 H 2.842462 1.091674 3.462273 4.182335 2.623363 34 H 2.745624 1.089025 2.864095 4.224502 3.068250 35 H 2.166967 4.188975 3.543389 1.090504 2.754195 36 H 2.171127 4.245855 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019074 1.092491 2.726416 38 H 3.224088 2.423409 2.714978 3.778767 3.754291 39 H 3.750653 3.881731 2.129997 3.627298 4.936290 40 H 5.162447 5.067568 3.424270 5.647789 6.474504 41 H 5.623018 5.708154 3.422477 5.388865 7.022414 42 H 4.986639 2.864443 3.751607 6.271698 5.565983 43 H 4.950511 5.418668 7.180143 5.814022 3.496090 44 H 6.467817 4.457815 4.880295 7.254511 7.021405 45 H 6.338989 6.915970 8.606229 6.862060 4.846493 46 H 4.579269 5.054845 6.143974 4.723247 3.723813 47 H 8.289085 8.736002 10.413639 8.629523 6.866354 48 H 7.051656 7.371455 8.509375 7.060975 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795511 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507455 4.150152 6.834363 4.228048 4.783237 22 C 6.653983 7.279244 1.367493 8.009142 8.549080 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898626 7.768204 1.475717 9.252272 9.141086 25 C 4.679798 4.176699 7.309260 5.291813 4.839192 26 C 9.122444 9.132790 2.510165 10.487813 10.500068 27 C 8.070575 7.526652 2.483629 9.377301 8.904954 28 C 10.311116 10.121035 3.780564 11.669251 11.501254 29 C 9.388984 8.691889 3.763270 10.677536 10.058601 30 C 10.432035 9.925711 4.269778 11.757007 11.303137 31 C 11.779573 11.144970 5.705075 13.089556 12.511968 32 H 2.752649 3.847531 4.310250 3.981524 4.817564 33 H 4.137885 4.472834 3.614599 5.461304 5.724955 34 H 2.924117 4.162143 4.691552 4.203940 5.160137 35 H 4.569077 3.833391 4.108217 5.591187 4.990711 36 H 3.382822 3.002412 5.356053 4.169241 3.852648 37 H 4.562525 4.628511 4.322248 5.530359 5.582842 38 H 3.997690 2.875658 4.910852 5.046242 4.189728 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839015 2.163343 8.900944 3.399592 1.083106 42 H 3.408169 4.635772 7.084788 4.055933 5.149443 43 H 7.571038 8.316342 2.212137 8.915889 9.573274 44 H 5.564334 4.715881 8.036222 6.059585 5.269564 45 H 9.261011 9.534276 2.740454 10.626892 10.874319 46 H 7.292840 6.555288 2.672250 8.557459 7.925287 47 H 11.250935 11.156313 4.655166 12.616700 12.534239 48 H 9.713947 8.762341 4.630497 10.948695 10.096803 21 22 23 24 25 21 C 0.000000 22 C 6.883700 0.000000 23 C 4.793998 8.842631 0.000000 24 C 7.836931 2.538236 9.782024 0.000000 25 C 2.090758 7.714254 5.337651 8.011816 0.000000 26 C 8.962210 3.032470 11.089389 1.400410 9.214448 27 C 7.904826 3.763395 9.719279 1.400180 7.717782 28 C 9.991593 4.412566 12.187472 2.421603 10.032156 29 C 9.051631 4.946522 10.949364 2.421763 8.671746 30 C 10.032930 5.208666 12.125534 2.794252 9.787100 31 C 11.264363 6.620029 13.397115 4.229573 10.866901 32 H 4.832390 4.221651 4.844486 5.693784 5.970310 33 H 3.239833 3.839529 6.111257 4.610118 3.884120 34 H 2.644985 4.512836 5.148847 5.949089 4.135965 35 H 6.342230 4.879192 5.738599 4.915895 6.512694 36 H 6.020575 5.792045 4.340014 6.411938 6.495225 37 H 6.910543 4.657971 5.956815 5.393551 7.551832 38 H 3.706197 5.655075 5.089514 5.584817 3.186872 39 H 4.601346 7.259732 3.369525 7.387656 4.190750 40 H 4.716424 8.514384 2.161245 9.971977 6.020264 41 H 5.589516 9.419018 2.144021 9.810778 5.315670 42 H 1.080335 6.930130 4.875683 8.206696 3.150129 43 H 7.622431 1.079864 9.812704 2.942944 8.518567 44 H 3.134926 8.552267 5.900722 8.602972 1.080376 45 H 9.178653 2.745577 11.343456 2.162023 9.655670 46 H 7.215307 4.024587 8.804384 2.146265 6.909389 47 H 10.891876 5.076196 13.183338 3.404404 10.994676 48 H 9.318851 5.884797 11.090359 3.404816 8.700829 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750887 4.818762 6.824248 6.056681 6.956158 34 H 7.015397 6.353399 8.221948 7.663014 8.508033 35 H 6.210139 4.757938 7.160887 5.938373 7.045196 36 H 7.669189 6.419493 8.737466 7.657856 8.733877 37 H 6.493501 5.652943 7.607489 6.899588 7.785977 38 H 6.944180 5.172099 7.784646 6.247506 7.483230 39 H 8.780654 6.968220 9.661183 8.040831 9.333628 40 H 11.149554 10.204535 12.379710 11.532005 12.556107 41 H 11.192495 9.447379 12.120997 10.522468 11.817600 42 H 9.263693 8.440797 10.375432 9.645373 10.549604 43 H 2.930444 4.299416 4.259050 5.300300 5.283872 44 H 9.809222 8.158494 10.519587 8.993235 10.147679 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270190 3.313882 0.000000 34 H 9.872137 2.594744 1.778499 0.000000 35 H 8.294530 3.058488 4.278974 4.728823 0.000000 36 H 10.021384 2.493459 4.742651 4.532190 1.775994 37 H 9.104903 2.475119 4.897101 4.856674 1.774472 38 H 8.649770 4.034889 2.569637 3.478566 3.478444 39 H 10.483963 4.302097 4.508541 4.618773 3.515525 40 H 13.915345 4.512830 6.141363 4.679017 6.467927 41 H 12.962921 5.792881 6.572442 6.160347 5.545477 42 H 11.829379 4.755455 3.633468 2.541231 6.740817 43 H 6.623979 5.157245 4.670335 5.287187 5.937299 44 H 11.132186 6.907456 4.774195 5.187606 7.119986 45 H 4.583850 6.829565 6.007271 7.069166 6.643102 46 H 4.598123 5.586617 4.273130 5.818252 3.954993 47 H 2.675286 8.948474 7.739532 9.080426 8.161408 48 H 2.675750 8.057726 6.506956 8.166081 6.183201 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977574 4.813991 0.000000 39 H 3.143443 4.684446 2.397746 0.000000 40 H 4.979155 6.186085 6.023261 4.948233 0.000000 41 H 4.515210 6.282277 4.737420 2.494679 4.297680 42 H 6.246843 7.042595 4.523126 5.258047 4.312483 43 H 6.830865 5.624806 6.643525 8.317701 9.353746 44 H 7.182729 8.308138 3.710955 4.566105 6.818801 45 H 7.950125 6.656926 7.497092 9.292695 11.200915 46 H 5.626330 5.096706 4.213141 5.940947 9.436959 47 H 9.706073 8.494146 8.831158 10.722206 13.289950 48 H 7.927358 7.346594 6.302298 8.005913 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046253 0.000000 43 H 10.462231 7.600866 0.000000 44 H 5.546850 4.165933 9.359550 0.000000 45 H 11.636224 9.358127 2.296364 10.332106 0.000000 46 H 8.423865 7.820466 4.765317 7.320226 4.294493 47 H 13.174207 11.229152 4.716387 11.492246 2.455403 48 H 10.457914 10.006287 6.316238 8.899069 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696448780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275167940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2816 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000429 -0.000003002 -0.000002041 2 9 0.000000309 -0.000001990 -0.000000375 3 9 -0.000000342 0.000001795 0.000000299 4 8 -0.000000162 0.000001447 0.000000493 5 7 0.000000288 -0.000000831 0.000003029 6 7 0.000000231 -0.000000548 -0.000001515 7 7 -0.000000039 0.000000490 0.000003694 8 7 0.000000274 -0.000000631 0.000005007 9 7 -0.000000353 0.000001807 -0.000000331 10 6 -0.000000065 0.000000211 0.000000269 11 6 -0.000000033 -0.000000320 -0.000001653 12 6 0.000000139 -0.000001244 0.000001336 13 6 -0.000000095 0.000000454 0.000000114 14 6 -0.000000250 0.000001171 -0.000002822 15 6 0.000000129 -0.000001003 -0.000001607 16 6 0.000000163 -0.000000720 -0.000000094 17 6 -0.000000372 0.000002313 0.000000485 18 6 0.000000155 -0.000001250 -0.000001555 19 6 -0.000000064 -0.000000147 -0.000000085 20 6 -0.000000411 0.000002550 0.000000508 21 6 0.000000293 -0.000001559 0.000003660 22 6 0.000000480 -0.000003056 -0.000002005 23 6 -0.000000133 0.000001368 0.000000278 24 6 0.000000064 -0.000000737 -0.000001373 25 6 -0.000000115 0.000000559 0.000005060 26 6 0.000000173 -0.000001516 -0.000001742 27 6 -0.000000169 0.000000704 -0.000000628 28 6 0.000000117 -0.000001007 -0.000001457 29 6 -0.000000308 0.000001503 -0.000000429 30 6 -0.000000156 0.000000602 -0.000000782 31 6 -0.000000016 0.000001312 -0.000000660 32 1 0.000000217 -0.000001405 -0.000001955 33 1 0.000000250 -0.000001362 0.000001435 34 1 0.000000379 -0.000002318 0.000000988 35 1 -0.000000349 0.000001988 -0.000002495 36 1 -0.000000296 0.000001566 -0.000002784 37 1 -0.000000143 0.000000643 -0.000004024 38 1 -0.000000178 0.000001622 0.000001731 39 1 -0.000000492 0.000003046 0.000000673 40 1 0.000000187 -0.000001106 -0.000000246 41 1 -0.000000593 0.000003794 0.000000774 42 1 0.000000449 -0.000002608 0.000003362 43 1 0.000000572 -0.000003927 -0.000002079 44 1 -0.000000151 0.000001444 0.000005913 45 1 0.000000409 -0.000002736 -0.000002281 46 1 -0.000000246 0.000001536 -0.000000354 47 1 0.000000246 -0.000001600 -0.000001814 48 1 -0.000000422 0.000002698 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001626 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 0.000000038 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.00D-11 DEPred=-2.00D-12 R= 2.00D+01 Trust test= 2.00D+01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.19879510D-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= 3.08488914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 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2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 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D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-9.214029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705528 2.595687 2 9 0 -3.549861 -0.990145 1.769166 3 9 0 -6.992505 -0.954780 -1.395895 4 8 0 -0.814895 0.233605 -1.268207 5 7 0 -2.115222 2.018407 0.699898 6 7 0 1.554682 -1.054360 0.250363 7 7 0 -1.846377 2.725116 -0.422552 8 7 0 -3.654814 3.571695 0.625251 9 7 0 8.629486 0.996596 -1.668684 10 6 0 -1.513365 -0.223576 -0.136422 11 6 0 -0.879280 -1.582873 0.286747 12 6 0 -1.363354 0.816526 1.001554 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818251 -2.562408 -0.889776 15 6 0 0.488379 -1.411234 0.896978 16 6 0 -3.943181 -0.800840 0.488944 17 6 0 -3.470804 -0.251712 -1.767520 18 6 0 2.657452 -0.985965 1.075779 19 6 0 -5.286568 -0.982331 0.210838 20 6 0 -4.810221 -0.423487 -2.099741 21 6 0 -3.199280 2.529231 1.301080 22 6 0 2.415494 -1.303184 2.383780 23 6 0 -5.696057 -0.785862 -1.098642 24 6 0 3.952194 -0.574303 0.499656 25 6 0 -2.796610 3.644121 -0.421170 26 6 0 5.150546 -0.725506 1.208343 27 6 0 3.987692 -0.017259 -0.784457 28 6 0 6.355414 -0.321156 0.656532 29 6 0 5.187296 0.388582 -1.347588 30 6 0 6.376832 0.239172 -0.626060 31 6 0 7.622640 0.657824 -1.202982 32 1 0 -1.531811 -1.999884 1.058742 33 1 0 -0.308651 1.079694 1.102038 34 1 0 -1.729317 0.428590 1.951056 35 1 0 -0.158117 -2.178131 -1.668078 36 1 0 -1.813812 -2.713996 -1.313567 37 1 0 -0.436522 -3.528278 -0.550785 38 1 0 -1.009718 1.181076 -1.368035 39 1 0 -2.757255 0.025055 -2.533754 40 1 0 -5.983810 -1.264696 0.989155 41 1 0 -5.164376 -0.280473 -3.113269 42 1 0 -3.607940 2.119682 2.213434 43 1 0 3.100204 -1.310080 3.218784 44 1 0 -2.865135 4.390455 -1.199311 45 1 0 5.151558 -1.173602 2.195742 46 1 0 3.060960 0.095214 -1.334439 47 1 0 7.278860 -0.442944 1.210995 48 1 0 5.206612 0.821599 -2.341237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752901 4.676607 0.000000 4 O 4.601454 4.266524 6.292172 0.000000 5 N 5.072908 3.500415 6.084413 2.958007 0.000000 6 N 2.560173 5.326090 8.704854 3.095126 4.807512 7 N 5.961445 4.637741 6.400911 2.826078 1.353370 8 N 7.157595 4.704247 5.976135 4.774219 2.188291 9 N 9.348760 12.810247 15.745758 9.483611 11.050024 10 C 3.851410 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111414 6.371602 2.391991 3.829813 12 C 3.662639 2.938384 6.369665 2.406745 1.449421 13 C 5.013795 2.370152 4.133453 2.419436 2.855168 14 C 3.921320 4.123551 6.400159 2.821508 5.019269 15 C 1.745436 4.152759 7.837682 3.015302 4.310455 16 C 5.233182 1.352592 3.588132 3.734143 3.366615 17 C 6.249750 3.613817 3.610372 2.745669 3.616517 18 C 2.534640 6.245922 9.961517 4.363350 5.652076 19 C 6.540923 2.333366 2.343623 4.864353 4.393296 20 C 7.397921 4.108289 2.353728 4.133502 4.589537 21 C 5.940796 3.567635 5.813825 4.190039 1.340725 22 C 1.715843 6.005098 10.144840 5.112157 5.864795 23 C 7.495833 3.587786 1.340772 4.989369 4.890915 24 C 3.982047 7.620066 11.114149 5.148125 6.601195 25 C 7.097662 5.180867 6.301231 4.034388 2.089026 26 C 4.706722 8.722478 12.421284 6.529906 7.783248 27 C 4.968615 8.017618 11.037098 4.833404 6.602485 28 C 6.080643 9.989994 13.519648 7.444845 8.787896 29 C 6.287032 9.378323 12.253755 6.004716 7.757274 30 C 6.760105 10.285307 13.444602 7.220341 8.777176 31 C 8.191297 11.677938 14.705107 8.448445 10.014894 32 H 2.775942 2.365756 6.077554 3.304108 4.076249 33 H 3.336557 3.903170 7.419748 2.567141 2.075234 34 H 3.342412 2.315226 6.388813 3.352288 2.059572 35 H 4.387235 4.972914 6.948347 2.531348 5.200817 36 H 4.788420 3.935577 5.469962 3.112595 5.151751 37 H 3.828417 4.638660 7.093519 3.848327 5.928571 38 H 5.213352 4.583509 6.352669 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327630 3.852553 40 H 6.947505 2.570584 2.608060 5.835946 5.082166 41 H 8.350636 5.191191 2.597330 4.752527 5.396521 42 H 5.819453 3.141937 5.825363 4.845638 2.128205 43 H 2.452851 6.813745 11.103346 6.151752 6.680141 44 H 8.044371 6.183167 6.756135 4.635475 3.129852 45 H 4.440704 8.713800 12.665939 7.041146 8.076668 46 H 4.896770 7.383313 10.108335 3.878891 5.884731 47 H 6.781882 10.856896 14.516533 8.491940 9.724621 48 H 7.107953 9.841424 12.363966 6.144565 8.018111 6 7 8 9 10 6 N 0.000000 7 N 5.128787 0.000000 8 N 6.977089 2.255001 0.000000 9 N 7.611966 10.690385 12.759204 0.000000 10 C 3.201986 2.981200 4.423803 10.330250 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558469 12 C 3.546750 2.429837 3.603241 10.345021 1.548969 13 C 4.651252 3.361885 4.202520 11.777022 1.536031 14 C 3.033964 5.406778 6.925938 10.125855 2.553597 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508873 4.202354 4.384153 12.882472 2.574552 17 C 5.474633 3.648179 4.514161 12.164911 2.548105 18 C 1.379164 6.025081 7.798714 6.864970 4.409806 19 C 6.841743 5.097181 4.855256 14.181161 3.864371 20 C 6.814174 4.637999 4.972125 13.521397 3.842375 21 C 6.045352 2.199915 1.323249 12.291793 3.533648 22 C 2.313953 6.501250 7.981573 7.766926 4.790919 23 C 7.380049 5.253960 5.111436 14.447259 4.328620 24 C 2.457777 6.734988 8.664389 5.389479 5.513614 25 C 6.438977 1.321936 1.355270 11.794972 4.084958 26 C 3.735787 7.970166 9.815309 4.831764 6.816746 27 C 2.840066 6.456622 8.560127 4.832805 5.542937 28 C 4.873356 8.815531 10.740574 3.509202 7.909234 29 C 4.222726 7.469112 9.602458 3.510193 6.836704 30 C 5.068972 8.593166 10.644501 2.595228 7.918907 31 C 6.470232 9.723428 11.790422 1.159907 9.240184 32 H 3.327751 4.961735 5.978089 10.939365 2.141034 33 H 2.958301 2.719631 4.199310 9.358103 2.164170 34 H 3.984488 3.304807 3.917193 10.987718 2.197616 35 H 2.806591 5.333234 7.109623 9.343493 2.828949 36 H 4.067803 5.511707 6.830682 11.088601 2.770944 37 H 3.275210 6.411635 7.883532 10.193953 3.500334 38 H 3.767298 1.994491 4.084700 9.645656 1.934833 39 H 5.244925 3.546435 4.833589 11.460807 2.712247 40 H 7.577527 5.918603 5.380272 15.024180 4.726070 41 H 7.553719 5.223279 5.576245 13.927971 4.711130 42 H 6.370310 3.227705 2.152409 12.887466 3.924274 43 H 3.356420 7.349204 8.728597 7.731821 5.807144 44 H 7.161168 2.101089 2.150113 11.994369 4.924053 45 H 4.090995 8.427726 10.126030 5.633784 7.124797 46 H 2.470221 5.641798 7.812037 5.650902 4.739338 47 H 5.836340 9.796685 11.662146 3.491277 8.897577 48 H 4.855122 7.553105 9.741044 3.492709 7.149244 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898753 3.870191 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843068 4.491970 17 C 3.564828 3.640089 1.394835 3.625712 4.911128 18 C 3.672512 4.406968 5.888881 4.292912 2.217589 19 C 4.448663 4.387793 2.448884 4.865579 5.831361 20 C 4.742551 4.799641 2.438428 4.687730 6.166939 21 C 4.829149 2.528576 3.455766 6.032739 5.411968 22 C 3.915522 4.547902 6.180640 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195454 6.528465 24 C 4.940211 5.517369 7.019198 5.351656 3.585572 25 C 5.612377 3.474717 4.082217 6.531041 6.171328 26 C 6.159806 6.697127 8.324844 6.588084 4.722602 27 C 5.223605 5.702520 7.005810 5.439298 4.124995 28 C 7.353195 7.809785 9.421982 7.673054 5.972285 29 C 6.584909 6.972275 8.273934 6.707050 5.509740 30 C 7.536858 7.930507 9.400820 7.725776 6.302171 31 C 8.917548 9.253824 10.702385 9.039725 7.719359 32 H 1.093468 2.822023 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745628 1.089025 2.864094 4.224504 3.068259 35 H 2.166967 4.188974 3.543382 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224086 2.423408 2.714981 3.778765 3.754285 39 H 3.750660 3.881725 2.129997 3.627308 4.936294 40 H 5.162446 5.067569 3.424270 5.647782 6.474505 41 H 5.623025 5.708148 3.422477 5.388873 7.022418 42 H 4.986645 2.864443 3.751610 6.271702 5.565991 43 H 4.950510 5.418663 7.180141 5.814025 3.496090 44 H 6.467815 4.457815 4.880296 7.254505 7.021401 45 H 6.338988 6.915980 8.606232 6.862057 4.846493 46 H 4.579270 5.054870 6.143981 4.723236 3.723813 47 H 8.289085 8.736017 10.413644 8.629518 6.866354 48 H 7.051657 7.371481 8.509383 7.060964 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629254 6.795514 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134276 2.424456 0.000000 21 C 3.507468 4.150142 6.834375 4.228057 4.783227 22 C 6.653984 7.279244 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634192 1.386009 1.384998 24 C 7.898631 7.768208 1.475717 9.252277 9.141089 25 C 4.679809 4.176687 7.309265 5.291822 4.839180 26 C 9.122449 9.132793 2.510165 10.487818 10.500071 27 C 8.070582 7.526656 2.483628 9.377307 8.904957 28 C 10.311122 10.121039 3.780564 11.669257 11.501257 29 C 9.388992 8.691894 3.763270 10.677543 10.058605 30 C 10.432043 9.925716 4.269778 11.757013 11.303141 31 C 11.779581 11.144975 5.705075 13.089563 12.511972 32 H 2.752650 3.847539 4.310249 3.981527 4.817573 33 H 4.137886 4.472831 3.614610 5.461304 5.724952 34 H 2.924117 4.162138 4.691569 4.203937 5.160131 35 H 4.569067 3.833390 4.108216 5.591178 4.990709 36 H 3.382813 3.002423 5.356050 4.169234 3.852657 37 H 4.562522 4.628520 4.322238 5.530358 5.582851 38 H 3.997695 2.875659 4.910848 5.046248 4.189730 39 H 3.350407 1.082991 6.585586 3.865882 2.145747 40 H 2.151637 3.865306 8.646191 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408182 4.635764 7.084804 4.055942 5.149433 43 H 7.571038 8.316341 2.212137 8.915891 9.573274 44 H 5.564345 4.715868 8.036224 6.059594 5.269551 45 H 9.261014 9.534278 2.740454 10.626896 10.874322 46 H 7.292848 6.555293 2.672249 8.557465 7.925290 47 H 11.250940 11.156317 4.655165 12.616705 12.534242 48 H 9.713956 8.762346 4.630497 10.948702 10.096806 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.793996 8.842633 0.000000 24 C 7.836950 2.538235 9.782028 0.000000 25 C 2.090758 7.714247 5.337650 8.011827 0.000000 26 C 8.962226 3.032470 11.089392 1.400410 9.214458 27 C 7.904850 3.763394 9.719283 1.400180 7.717800 28 C 9.991613 4.412566 12.187476 2.421603 10.032169 29 C 9.051656 4.946521 10.949368 2.421763 8.671767 30 C 10.032954 5.208665 12.125538 2.794252 9.787119 31 C 11.264389 6.620029 13.397120 4.229573 10.866921 32 H 4.832398 4.221651 4.844492 5.693783 5.970314 33 H 3.239832 3.839523 6.111255 4.610137 3.884120 34 H 2.644986 4.512843 5.148842 5.949111 4.135965 35 H 6.342226 4.879196 5.738594 4.915891 6.512683 36 H 6.020576 5.792046 4.340015 6.411933 6.495223 37 H 6.910546 4.657973 5.956820 5.393535 7.551829 38 H 3.706194 5.655063 5.089518 5.584818 3.186868 39 H 4.601330 7.259731 3.369525 7.387659 4.190728 40 H 4.716438 8.514386 2.161245 9.971982 6.020278 41 H 5.589501 9.419019 2.144021 9.810780 5.315652 42 H 1.080335 6.930136 4.875681 8.206718 3.150129 43 H 7.622427 1.079864 9.812706 2.942943 8.518556 44 H 3.134926 8.552257 5.900721 8.602980 1.080376 45 H 9.178665 2.745578 11.343460 2.162023 9.655675 46 H 7.215332 4.024586 8.804388 2.146265 6.909409 47 H 10.891894 5.076196 13.183342 3.404404 10.994688 48 H 9.318879 5.884796 11.090364 3.404816 8.700854 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147609 8.073922 7.526061 8.390385 33 H 5.750902 4.818790 6.824267 6.056710 6.956183 34 H 7.015417 6.353425 8.221970 7.663040 8.508058 35 H 6.210138 4.757929 7.160884 5.938364 7.045190 36 H 7.669185 6.419486 8.737461 7.657849 8.733872 37 H 6.493488 5.652922 7.607473 6.899566 7.785958 38 H 6.944179 5.172106 7.784648 6.247515 7.483236 39 H 8.780657 6.968224 9.661187 8.040835 9.333631 40 H 11.149558 10.204541 12.379716 11.532012 12.556114 41 H 11.192497 9.447381 12.121000 10.522470 11.817602 42 H 9.263713 8.440824 10.375455 9.645401 10.549631 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809229 8.158510 10.519598 8.993253 10.147694 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270216 3.313879 0.000000 34 H 9.872163 2.594748 1.778499 0.000000 35 H 8.294524 3.058488 4.278974 4.728825 0.000000 36 H 10.021379 2.493457 4.742651 4.532190 1.775994 37 H 9.104884 2.475120 4.897099 4.856678 1.774472 38 H 8.649777 4.034890 2.569636 3.478565 3.478437 39 H 10.483967 4.302107 4.508537 4.618768 3.515529 40 H 13.915353 4.512831 6.141363 4.679015 6.467917 41 H 12.962923 5.792891 6.572438 6.160340 5.545477 42 H 11.829407 4.755465 3.633468 2.541232 6.740816 43 H 6.623978 5.157245 4.670324 5.287191 5.937305 44 H 11.132204 6.907459 4.774196 5.187606 7.119972 45 H 4.583851 6.829563 6.007280 7.069183 6.643104 46 H 4.598123 5.586618 4.273160 5.818279 3.954980 47 H 2.675286 8.948473 7.739549 9.080447 8.161407 48 H 2.675750 8.057727 6.506987 8.166109 6.183190 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813986 0.000000 39 H 3.143461 4.684458 2.397743 0.000000 40 H 4.979146 6.186083 6.023266 4.948233 0.000000 41 H 4.515224 6.282290 4.737421 2.494678 4.297680 42 H 6.246845 7.042602 4.523125 5.258034 4.312496 43 H 6.830867 5.624810 6.643510 8.317699 9.353749 44 H 7.182726 8.308132 3.710950 4.566080 6.818816 45 H 7.950122 6.656917 7.497089 9.292698 11.200919 46 H 5.626322 5.096684 4.213152 5.940952 9.436966 47 H 9.706069 8.494132 8.831158 10.722209 13.289956 48 H 7.927351 7.346571 6.302309 8.005917 11.860425 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462231 7.600868 0.000000 44 H 5.546829 4.165933 9.359536 0.000000 45 H 11.636227 9.358143 2.296366 10.332109 0.000000 46 H 8.423867 7.820493 4.765315 7.320243 4.294493 47 H 13.174209 11.229175 4.716387 11.492256 2.455403 48 H 10.457915 10.006317 6.316236 8.899091 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692772386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271491697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3060 1961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3252 2867. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000496 -0.000003208 -0.000002080 2 9 0.000000313 -0.000002099 -0.000000420 3 9 -0.000000246 0.000001747 0.000000310 4 8 -0.000000295 0.000001508 0.000000580 5 7 0.000000131 -0.000000787 0.000002855 6 7 -0.000000067 -0.000000153 -0.000001393 7 7 -0.000000013 0.000000492 0.000003668 8 7 0.000000152 -0.000000794 0.000005122 9 7 -0.000000244 0.000001859 -0.000000388 10 6 -0.000000025 0.000000134 0.000000079 11 6 0.000000029 -0.000000355 -0.000001557 12 6 0.000000203 -0.000001151 0.000001279 13 6 -0.000000129 0.000000661 0.000000102 14 6 -0.000000212 0.000000990 -0.000002874 15 6 0.000000213 -0.000001210 -0.000001722 16 6 0.000000102 -0.000000420 -0.000000048 17 6 -0.000000293 0.000002084 0.000000523 18 6 0.000000129 -0.000001473 -0.000001589 19 6 0.000000092 -0.000000165 -0.000000004 20 6 -0.000000362 0.000002565 0.000000522 21 6 0.000000305 -0.000001441 0.000003787 22 6 0.000000450 -0.000002920 -0.000001862 23 6 -0.000000299 0.000001442 0.000000235 24 6 0.000000111 -0.000000705 -0.000001301 25 6 0.000000057 0.000000476 0.000005070 26 6 0.000000325 -0.000001592 -0.000001746 27 6 -0.000000121 0.000000928 -0.000000806 28 6 0.000000127 -0.000000849 -0.000001598 29 6 -0.000000120 0.000001468 -0.000000344 30 6 -0.000000006 0.000000657 -0.000000895 31 6 -0.000000514 0.000001122 -0.000000408 32 1 0.000000216 -0.000001276 -0.000002010 33 1 0.000000252 -0.000001326 0.000001492 34 1 0.000000369 -0.000002352 0.000000925 35 1 -0.000000369 0.000001958 -0.000002436 36 1 -0.000000291 0.000001577 -0.000002782 37 1 -0.000000173 0.000000629 -0.000004036 38 1 -0.000000265 0.000001640 0.000001738 39 1 -0.000000464 0.000002986 0.000000651 40 1 0.000000148 -0.000001072 -0.000000247 41 1 -0.000000601 0.000003758 0.000000744 42 1 0.000000479 -0.000002590 0.000003349 43 1 0.000000625 -0.000003961 -0.000002046 44 1 -0.000000127 0.000001466 0.000005917 45 1 0.000000401 -0.000002783 -0.000002274 46 1 -0.000000246 0.000001491 -0.000000366 47 1 0.000000203 -0.000001631 -0.000001822 48 1 -0.000000446 0.000002676 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000057 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= 6.91D-11 DEPred=-9.21D-12 R=-7.50D+00 Trust test=-7.50D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.99777432D-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= 3.08488914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 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-0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.325336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705580 2.595676 2 9 0 -3.549860 -0.990092 1.769179 3 9 0 -6.992512 -0.954766 -1.395874 4 8 0 -0.814897 0.233586 -1.268224 5 7 0 -2.115198 2.018407 0.699885 6 7 0 1.554674 -1.054363 0.250363 7 7 0 -1.846362 2.725110 -0.422571 8 7 0 -3.654782 3.571703 0.625249 9 7 0 8.629466 0.996657 -1.668659 10 6 0 -1.513362 -0.223584 -0.136431 11 6 0 -0.879285 -1.582885 0.286741 12 6 0 -1.363333 0.816523 1.001538 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818263 -2.562424 -0.889779 15 6 0 0.488375 -1.411254 0.896973 16 6 0 -3.943182 -0.800809 0.488955 17 6 0 -3.470805 -0.251739 -1.767523 18 6 0 2.657447 -0.985983 1.075777 19 6 0 -5.286572 -0.982292 0.210856 20 6 0 -4.810224 -0.423510 -2.099737 21 6 0 -3.199246 2.529239 1.301077 22 6 0 2.415493 -1.303229 2.383772 23 6 0 -5.696062 -0.785851 -1.098628 24 6 0 3.952186 -0.574305 0.499659 25 6 0 -2.796589 3.644121 -0.421182 26 6 0 5.150539 -0.725512 1.208342 27 6 0 3.987680 -0.017240 -0.784446 28 6 0 6.355405 -0.321146 0.656537 29 6 0 5.187281 0.388616 -1.347571 30 6 0 6.376818 0.239203 -0.626046 31 6 0 7.622623 0.657871 -1.202962 32 1 0 -1.531820 -1.999888 1.058737 33 1 0 -0.308628 1.079685 1.102010 34 1 0 -1.729289 0.428593 1.951045 35 1 0 -0.158124 -2.178155 -1.668080 36 1 0 -1.813824 -2.714005 -1.313571 37 1 0 -0.436543 -3.528296 -0.550783 38 1 0 -1.009720 1.181056 -1.368058 39 1 0 -2.757254 0.025002 -2.533766 40 1 0 -5.983815 -1.264633 0.989182 41 1 0 -5.164380 -0.280518 -3.113269 42 1 0 -3.607898 2.119695 2.213437 43 1 0 3.100205 -1.310140 3.218774 44 1 0 -2.865118 4.390452 -1.199324 45 1 0 5.151555 -1.173624 2.195734 46 1 0 3.060947 0.095235 -1.334425 47 1 0 7.278852 -0.442937 1.210997 48 1 0 5.206594 0.821648 -2.341213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752898 4.676607 0.000000 4 O 4.601473 4.266524 6.292169 0.000000 5 N 5.072933 3.500387 6.084419 2.958010 0.000000 6 N 2.560173 5.326087 8.704849 3.095123 4.807489 7 N 5.961475 4.637715 6.400911 2.826082 1.353370 8 N 7.157616 4.704206 5.976144 4.774224 2.188291 9 N 9.348760 12.810226 15.745750 9.483598 11.049967 10 C 3.851424 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111430 6.371598 2.391992 3.829813 12 C 3.662662 2.938372 6.369670 2.406744 1.449421 13 C 5.013801 2.370152 4.133453 2.419434 2.855169 14 C 3.921309 4.123580 6.400159 2.821507 5.019271 15 C 1.745436 4.152766 7.837677 3.015310 4.310453 16 C 5.233189 1.352592 3.588132 3.734142 3.366600 17 C 6.249750 3.613817 3.610372 2.745667 3.616536 18 C 2.534640 6.245918 9.961513 4.363355 5.652061 19 C 6.540925 2.333366 2.343623 4.864351 4.393286 20 C 7.397919 4.108290 2.353728 4.133500 4.589554 21 C 5.940814 3.567596 5.813837 4.190042 1.340725 22 C 1.715843 6.005099 10.144836 5.112171 5.864802 23 C 7.495832 3.587786 1.340772 4.989367 4.890920 24 C 3.982048 7.620056 11.114144 5.148124 6.601166 25 C 7.097690 5.180832 6.301234 4.034394 2.089026 26 C 4.706722 8.722470 12.421279 6.529907 7.783223 27 C 4.968615 8.017603 11.037092 4.833395 6.602440 28 C 6.080643 9.989982 13.519643 7.444842 8.787861 29 C 6.287032 9.378305 12.253748 6.004704 7.757222 30 C 6.760105 10.285291 13.444596 7.220332 8.777129 31 C 8.191296 11.677918 14.705100 8.448433 10.014841 32 H 2.775940 2.365778 6.077545 3.304108 4.076249 33 H 3.336593 3.903163 7.419752 2.567139 2.075235 34 H 3.342426 2.315215 6.388823 3.352287 2.059571 35 H 4.387224 4.972938 6.948354 2.531349 5.200820 36 H 4.788411 3.935612 5.469963 3.112588 5.151753 37 H 3.828396 4.638690 7.093515 3.848327 5.928572 38 H 5.213379 4.583498 6.352662 0.972432 2.489905 39 H 6.456333 4.491545 4.493568 2.327628 3.852583 40 H 6.947508 2.570585 2.608060 5.835945 5.082149 41 H 8.350631 5.191191 2.597330 4.752525 5.396546 42 H 5.819464 3.141896 5.825379 4.845640 2.128205 43 H 2.452851 6.813746 11.103342 6.151770 6.680154 44 H 8.044401 6.183133 6.756136 4.635481 3.129851 45 H 4.440705 8.713797 12.665935 7.041151 8.076653 46 H 4.896770 7.383296 10.108328 3.878878 5.884682 47 H 6.781882 10.856885 14.516527 8.491937 9.724588 48 H 7.107954 9.841403 12.363959 6.144548 8.018051 6 7 8 9 10 6 N 0.000000 7 N 5.128772 0.000000 8 N 6.977067 2.255001 0.000000 9 N 7.611965 10.690334 12.759139 0.000000 10 C 3.201976 2.981202 4.423804 10.330231 0.000000 11 C 2.490947 4.471820 5.864106 10.044600 1.558469 12 C 3.546724 2.429837 3.603241 10.344972 1.548969 13 C 4.651246 3.361884 4.202520 11.777007 1.536031 14 C 3.033974 5.406781 6.925941 10.125872 2.553598 15 C 1.297101 4.929675 6.486096 8.868927 2.546651 16 C 5.508869 4.202337 4.384131 12.882455 2.574553 17 C 5.474625 3.648197 4.514190 12.164902 2.548105 18 C 1.379164 6.025077 7.798699 6.864969 4.409801 19 C 6.841740 5.097167 4.855237 14.181147 3.864371 20 C 6.814167 4.638014 4.972154 13.521389 3.842374 21 C 6.045326 2.199915 1.323248 12.291728 3.533649 22 C 2.313953 6.501268 7.981579 7.766926 4.790924 23 C 7.380044 5.253960 5.111443 14.447250 4.328620 24 C 2.457777 6.734968 8.664359 5.389478 5.513603 25 C 6.438961 1.321936 1.355270 11.794914 4.084960 26 C 3.735788 7.970150 9.815281 4.831763 6.816738 27 C 2.840065 6.456584 8.560081 4.832805 5.542920 28 C 4.873356 8.815505 10.740535 3.509202 7.909223 29 C 4.222726 7.469066 9.602403 3.510192 6.836685 30 C 5.068971 8.593126 10.644449 2.595227 7.918890 31 C 6.470232 9.723382 11.790362 1.159907 9.240166 32 H 3.327752 4.961735 5.978086 10.939365 2.141033 33 H 2.958270 2.719631 4.199310 9.358046 2.164170 34 H 3.984457 3.304806 3.917192 10.987664 2.197616 35 H 2.806601 5.333239 7.109630 9.343509 2.828951 36 H 4.067810 5.511707 6.830686 11.088616 2.770944 37 H 3.275229 6.411639 7.883533 10.193987 3.500335 38 H 3.767294 1.994497 4.084705 9.645634 1.934832 39 H 5.244914 3.546470 4.833634 11.460799 2.712246 40 H 7.577525 5.918582 5.380240 15.024165 4.726070 41 H 7.553710 5.223304 5.576290 13.927967 4.711129 42 H 6.370280 3.227705 2.152409 12.887396 3.924274 43 H 3.356420 7.349229 8.728609 7.731820 5.807151 44 H 7.161157 2.101088 2.150113 11.994314 4.924055 45 H 4.090996 8.427722 10.126013 5.633784 7.124794 46 H 2.470220 5.641755 7.811988 5.650901 4.739318 47 H 5.836340 9.796662 11.662109 3.491276 8.897567 48 H 4.855121 7.553048 9.740979 3.492709 7.149222 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528508 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870190 2.494990 0.000000 16 C 3.168595 3.087738 1.393788 3.843086 4.491972 17 C 3.564818 3.640099 1.394835 3.625697 4.911122 18 C 3.672512 4.406951 5.888877 4.292917 2.217589 19 C 4.448667 4.387791 2.448883 4.865593 5.831361 20 C 4.742542 4.799650 2.438428 4.687718 6.166932 21 C 4.829147 2.528576 3.455769 6.032741 5.411962 22 C 3.915522 4.547906 6.180642 4.770627 2.436396 23 C 5.075022 5.074528 2.792690 5.195455 6.528462 24 C 4.940211 5.517339 7.019190 5.351666 3.585572 25 C 5.612378 3.474717 4.082216 6.531045 6.171331 26 C 6.159807 6.697102 8.324838 6.588092 4.722602 27 C 5.223604 5.702477 7.005798 5.439314 4.124994 28 C 7.353195 7.809753 9.421973 7.673065 5.972285 29 C 6.584908 6.972228 8.273921 6.707068 5.509739 30 C 7.536857 7.930464 9.400808 7.725791 6.302170 31 C 8.917547 9.253777 10.702371 9.039742 7.719359 32 H 1.093468 2.822026 2.633786 2.149959 2.110413 33 H 2.842462 1.091674 3.462273 4.182333 2.623362 34 H 2.745625 1.089025 2.864097 4.224503 3.068246 35 H 2.166967 4.188972 3.543389 1.090504 2.754196 36 H 2.171127 4.245857 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726415 38 H 3.224088 2.423409 2.714976 3.778763 3.754294 39 H 3.750643 3.881738 2.129997 3.627279 4.936285 40 H 5.162454 5.067565 3.424270 5.647803 6.474507 41 H 5.623011 5.708160 3.422477 5.388853 7.022410 42 H 4.986641 2.864442 3.751613 6.271703 5.565980 43 H 4.950511 5.418672 7.180145 5.814019 3.496090 44 H 6.467818 4.457815 4.880295 7.254510 7.021407 45 H 6.338990 6.915964 8.606229 6.862061 4.846494 46 H 4.579268 5.054823 6.143968 4.723254 3.723812 47 H 8.289085 8.735987 10.413636 8.629528 6.866355 48 H 7.051655 7.371428 8.509367 7.060984 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795509 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507450 4.150167 6.834355 4.228045 4.783253 22 C 6.653984 7.279244 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898623 7.768202 1.475717 9.252270 9.141084 25 C 4.679789 4.176712 7.309258 5.291803 4.839204 26 C 9.122442 9.132788 2.510165 10.487812 10.500066 27 C 8.070570 7.526648 2.483629 9.377297 8.904951 28 C 10.311113 10.121032 3.780564 11.669249 11.501252 29 C 9.388978 8.691885 3.763270 10.677531 10.058598 30 C 10.432030 9.925708 4.269777 11.757002 11.303135 31 C 11.779566 11.144966 5.705075 13.089550 12.511965 32 H 2.752655 3.847524 4.310249 3.981528 4.817558 33 H 4.137883 4.472837 3.614592 5.461303 5.724958 34 H 2.924117 4.162148 4.691543 4.203940 5.160142 35 H 4.569085 3.833383 4.108219 5.591195 4.990705 36 H 3.382836 3.002401 5.356054 4.169254 3.852640 37 H 4.562538 4.628502 4.322248 5.530371 5.582834 38 H 3.997685 2.875659 4.910855 5.046237 4.189728 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408167 4.635789 7.084777 4.055934 5.149461 43 H 7.571039 8.316343 2.212137 8.915889 9.573273 44 H 5.564324 4.715892 8.036222 6.059573 5.269574 45 H 9.261011 9.534274 2.740454 10.626892 10.874318 46 H 7.292834 6.555284 2.672250 8.557454 7.925284 47 H 11.250931 11.156311 4.655166 12.616697 12.534237 48 H 9.713939 8.762336 4.630497 10.948688 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794006 8.842631 0.000000 24 C 7.836915 2.538235 9.782022 0.000000 25 C 2.090758 7.714262 5.337652 8.011805 0.000000 26 C 8.962194 3.032469 11.089387 1.400410 9.214439 27 C 7.904801 3.763395 9.719276 1.400180 7.717761 28 C 9.991571 4.412566 12.187469 2.421603 10.032139 29 C 9.051599 4.946521 10.949360 2.421763 8.671717 30 C 10.032900 5.208665 12.125531 2.794252 9.787075 31 C 11.264328 6.620028 13.397111 4.229572 10.866869 32 H 4.832394 4.221650 4.844484 5.693784 5.970313 33 H 3.239832 3.839535 6.111258 4.610102 3.884121 34 H 2.644985 4.512835 5.148851 5.949074 4.135964 35 H 6.342229 4.879191 5.738601 4.915900 6.512691 36 H 6.020580 5.792043 4.340017 6.411941 6.495225 37 H 6.910546 4.657966 5.956817 5.393555 7.551832 38 H 3.706198 5.655085 5.089511 5.584815 3.186874 39 H 4.601367 7.259731 3.369525 7.387653 4.190773 40 H 4.716415 8.514385 2.161245 9.971976 6.020249 41 H 5.589538 9.419016 2.144021 9.810776 5.315690 42 H 1.080335 6.930128 4.875695 8.206677 3.150129 43 H 7.622433 1.079864 9.812704 2.942943 8.518578 44 H 3.134926 8.552276 5.900720 8.602963 1.080376 45 H 9.178644 2.745577 11.343456 2.162023 9.655667 46 H 7.215280 4.024587 8.804381 2.146265 6.909365 47 H 10.891854 5.076196 13.183336 3.404404 10.994660 48 H 9.318814 5.884796 11.090355 3.404816 8.700793 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720718 2.453987 2.454445 1.435321 32 H 6.804435 6.147609 8.073924 7.526060 8.390385 33 H 5.750874 4.818736 6.824229 6.056652 6.956132 34 H 7.015383 6.353378 8.221930 7.662989 8.508010 35 H 6.210143 4.757946 7.160893 5.938383 7.045205 36 H 7.669192 6.419499 8.737471 7.657864 8.733885 37 H 6.493505 5.652951 7.607496 6.899599 7.785987 38 H 6.944179 5.172090 7.784642 6.247495 7.483221 39 H 8.780651 6.968216 9.661180 8.040827 9.333624 40 H 11.149553 10.204531 12.379708 11.532000 12.556103 41 H 11.192493 9.447377 12.120995 10.522466 11.817598 42 H 9.263674 8.440771 10.375406 9.645340 10.549572 43 H 2.930443 4.299415 4.259049 5.300299 5.283871 44 H 9.809215 8.158475 10.519573 8.993208 10.147654 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270160 3.313887 0.000000 34 H 9.872111 2.594750 1.778499 0.000000 35 H 8.294540 3.058488 4.278968 4.728822 0.000000 36 H 10.021393 2.493459 4.742650 4.532194 1.775994 37 H 9.104916 2.475119 4.897099 4.856676 1.774472 38 H 8.649758 4.034889 2.569638 3.478566 3.478437 39 H 10.483959 4.302087 4.508546 4.618779 3.515507 40 H 13.915339 4.512837 6.141360 4.679015 6.467939 41 H 12.962919 5.792872 6.572447 6.160354 5.545466 42 H 11.829341 4.755460 3.633467 2.541230 6.740818 43 H 6.623978 5.157244 4.670343 5.287187 5.937298 44 H 11.132155 6.907458 4.774197 5.187606 7.119982 45 H 4.583850 6.829566 6.007265 7.069158 6.643104 46 H 4.598122 5.586615 4.273101 5.818230 3.955002 47 H 2.675285 8.948476 7.739516 9.080410 8.161414 48 H 2.675750 8.057726 6.506922 8.166054 6.183213 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977569 4.813986 0.000000 39 H 3.143421 4.684426 2.397751 0.000000 40 H 4.979174 6.186104 6.023255 4.948233 0.000000 41 H 4.515196 6.282263 4.737422 2.494679 4.297680 42 H 6.246851 7.042600 4.523128 5.258067 4.312477 43 H 6.830862 5.624799 6.643536 8.317701 9.353747 44 H 7.182728 8.308137 3.710956 4.566127 6.818784 45 H 7.950126 6.656927 7.497096 9.292693 11.200916 46 H 5.626336 5.096715 4.213130 5.940944 9.436954 47 H 9.706078 8.494153 8.831155 10.722203 13.289948 48 H 7.927367 7.346608 6.302282 8.005909 11.860411 41 42 43 44 45 41 H 0.000000 42 H 6.046276 0.000000 43 H 10.462230 7.600864 0.000000 44 H 5.546869 4.165933 9.359563 0.000000 45 H 11.636222 9.358114 2.296364 10.332106 0.000000 46 H 8.423863 7.820439 4.765317 7.320203 4.294493 47 H 13.174205 11.229127 4.716386 11.492232 2.455403 48 H 10.457912 10.006250 6.316237 8.899033 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2699140748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2277859909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003101 -0.000002107 2 9 0.000000337 -0.000002057 -0.000000353 3 9 -0.000000354 0.000001819 0.000000295 4 8 -0.000000160 0.000001597 0.000000465 5 7 0.000000209 -0.000000848 0.000002951 6 7 0.000000050 -0.000000539 -0.000001417 7 7 -0.000000012 0.000000495 0.000003730 8 7 0.000000250 -0.000000593 0.000005035 9 7 -0.000000371 0.000001765 -0.000000315 10 6 -0.000000081 0.000000188 0.000000302 11 6 0.000000018 -0.000000274 -0.000001608 12 6 0.000000201 -0.000001300 0.000001302 13 6 -0.000000071 0.000000526 0.000000246 14 6 -0.000000210 0.000001088 -0.000002771 15 6 0.000000150 -0.000001055 -0.000001704 16 6 0.000000135 -0.000000624 -0.000000146 17 6 -0.000000407 0.000002196 0.000000384 18 6 0.000000257 -0.000001260 -0.000001602 19 6 -0.000000148 -0.000000195 -0.000000184 20 6 -0.000000442 0.000002588 0.000000542 21 6 0.000000311 -0.000001642 0.000003741 22 6 0.000000445 -0.000002924 -0.000001930 23 6 -0.000000055 0.000001306 0.000000346 24 6 0.000000090 -0.000000734 -0.000001381 25 6 -0.000000042 0.000000518 0.000004987 26 6 0.000000140 -0.000001524 -0.000001769 27 6 -0.000000196 0.000000729 -0.000000550 28 6 0.000000090 -0.000001023 -0.000001418 29 6 -0.000000333 0.000001503 -0.000000455 30 6 -0.000000158 0.000000555 -0.000000771 31 6 0.000000108 0.000001409 -0.000000730 32 1 0.000000176 -0.000001315 -0.000001977 33 1 0.000000215 -0.000001364 0.000001415 34 1 0.000000407 -0.000002310 0.000000984 35 1 -0.000000356 0.000001967 -0.000002469 36 1 -0.000000309 0.000001568 -0.000002791 37 1 -0.000000154 0.000000639 -0.000004028 38 1 -0.000000158 0.000001631 0.000001678 39 1 -0.000000477 0.000003121 0.000000713 40 1 0.000000213 -0.000001111 -0.000000256 41 1 -0.000000595 0.000003814 0.000000792 42 1 0.000000430 -0.000002619 0.000003368 43 1 0.000000581 -0.000003924 -0.000002062 44 1 -0.000000157 0.000001452 0.000005902 45 1 0.000000412 -0.000002740 -0.000002288 46 1 -0.000000254 0.000001523 -0.000000358 47 1 0.000000254 -0.000001604 -0.000001819 48 1 -0.000000411 0.000002683 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000050 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.14D-11 DEPred=-2.33D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.51779990D-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= 3.08488914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 0.00000 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2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 0.00000 0.00000 2.15869 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 -0.00000 0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84102 D6 -0.75541 -0.00000 0.00000 0.00001 0.00001 -0.75540 D7 1.35832 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 -0.00000 0.00000 0.00000 0.00000 3.03714 D9 0.01016 0.00000 0.00000 -0.00000 -0.00000 0.01016 D10 -1.02875 0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 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3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 0.00001 0.00001 -2.92710 D90 0.21615 -0.00000 0.00000 0.00001 0.00001 0.21616 D91 0.22934 -0.00000 0.00000 0.00001 0.00001 0.22935 D92 -2.91059 -0.00000 0.00000 0.00001 0.00001 -2.91058 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 -0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 -0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.300557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705545 2.595685 2 9 0 -3.549861 -0.990133 1.769169 3 9 0 -6.992509 -0.954770 -1.395887 4 8 0 -0.814895 0.233595 -1.268212 5 7 0 -2.115212 2.018406 0.699892 6 7 0 1.554679 -1.054364 0.250363 7 7 0 -1.846367 2.725111 -0.422561 8 7 0 -3.654797 3.571700 0.625246 9 7 0 8.629476 0.996625 -1.668675 10 6 0 -1.513364 -0.223582 -0.136424 11 6 0 -0.879282 -1.582880 0.286746 12 6 0 -1.363347 0.816523 1.001549 13 6 0 -2.998600 -0.432832 -0.467602 14 6 0 -0.818256 -2.562416 -0.889775 15 6 0 0.488378 -1.411243 0.896977 16 6 0 -3.943181 -0.800833 0.488947 17 6 0 -3.470805 -0.251719 -1.767520 18 6 0 2.657450 -0.985972 1.075779 19 6 0 -5.286570 -0.982319 0.210844 20 6 0 -4.810223 -0.423491 -2.099738 21 6 0 -3.199266 2.529236 1.301076 22 6 0 2.415494 -1.303198 2.383778 23 6 0 -5.696060 -0.785856 -1.098637 24 6 0 3.952190 -0.574304 0.499656 25 6 0 -2.796596 3.644120 -0.421178 26 6 0 5.150543 -0.725510 1.208341 27 6 0 3.987686 -0.017250 -0.784452 28 6 0 6.355411 -0.321153 0.656532 29 6 0 5.187288 0.388598 -1.347581 30 6 0 6.376825 0.239186 -0.626055 31 6 0 7.622632 0.657846 -1.202975 32 1 0 -1.531814 -1.999888 1.058743 33 1 0 -0.308643 1.079687 1.102030 34 1 0 -1.729310 0.428590 1.951052 35 1 0 -0.158122 -2.178142 -1.668077 36 1 0 -1.813818 -2.714004 -1.313565 37 1 0 -0.436530 -3.528287 -0.550782 38 1 0 -1.009715 1.181067 -1.368041 39 1 0 -2.757255 0.025042 -2.533756 40 1 0 -5.983812 -1.264677 0.989164 41 1 0 -5.164379 -0.280481 -3.113267 42 1 0 -3.607925 2.119690 2.213432 43 1 0 3.100204 -1.310097 3.218782 44 1 0 -2.865120 4.390452 -1.199320 45 1 0 5.151558 -1.173615 2.195736 46 1 0 3.060953 0.095225 -1.334432 47 1 0 7.278857 -0.442943 1.210993 48 1 0 5.206602 0.821623 -2.341226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447303 0.000000 3 F 8.752902 4.676607 0.000000 4 O 4.601459 4.266525 6.292171 0.000000 5 N 5.072915 3.500411 6.084414 2.958007 0.000000 6 N 2.560173 5.326089 8.704853 3.095123 4.807503 7 N 5.961452 4.637737 6.400911 2.826077 1.353370 8 N 7.157601 4.704242 5.976139 4.774219 2.188291 9 N 9.348760 12.810239 15.745754 9.483603 11.049998 10 C 3.851414 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111417 6.371602 2.391991 3.829813 12 C 3.662645 2.938381 6.369665 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419436 2.855168 14 C 3.921317 4.123557 6.400161 2.821508 5.019269 15 C 1.745436 4.152761 7.837682 3.015304 4.310454 16 C 5.233184 1.352592 3.588132 3.734143 3.366612 17 C 6.249751 3.613817 3.610372 2.745669 3.616520 18 C 2.534640 6.245920 9.961516 4.363349 5.652069 19 C 6.540924 2.333366 2.343623 4.864353 4.393294 20 C 7.397921 4.108289 2.353728 4.133502 4.589539 21 C 5.940802 3.567630 5.813828 4.190039 1.340725 22 C 1.715843 6.005098 10.144840 5.112159 5.864795 23 C 7.495834 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620062 11.114147 5.148122 6.601182 25 C 7.097669 5.180862 6.301233 4.034388 2.089026 26 C 4.706722 8.722476 12.421283 6.529904 7.783238 27 C 4.968615 8.017612 11.037095 4.833398 6.602464 28 C 6.080643 9.989990 13.519646 7.444842 8.787881 29 C 6.287031 9.378316 12.253751 6.004709 7.757250 30 C 6.760105 10.285301 13.444599 7.220335 8.777155 31 C 8.191297 11.677931 14.705104 8.448438 10.014870 32 H 2.775941 2.365761 6.077554 3.304109 4.076250 33 H 3.336566 3.903168 7.419748 2.567140 2.075234 34 H 3.342417 2.315224 6.388814 3.352288 2.059572 35 H 4.387232 4.972919 6.948350 2.531348 5.200817 36 H 4.788417 3.935584 5.469965 3.112594 5.151752 37 H 3.828411 4.638667 7.093522 3.848327 5.928571 38 H 5.213358 4.583507 6.352669 0.972432 2.489901 39 H 6.456334 4.491545 4.493568 2.327630 3.852558 40 H 6.947506 2.570584 2.608060 5.835946 5.082163 41 H 8.350636 5.191191 2.597329 4.752527 5.396525 42 H 5.819458 3.141933 5.825367 4.845639 2.128205 43 H 2.452851 6.813745 11.103345 6.151756 6.680142 44 H 8.044378 6.183162 6.756136 4.635475 3.129852 45 H 4.440705 8.713800 12.665939 7.041146 8.076663 46 H 4.896769 7.383306 10.108331 3.878883 5.884707 47 H 6.781882 10.856892 14.516531 8.491936 9.724608 48 H 7.107953 9.841415 12.363961 6.144556 8.018082 6 7 8 9 10 6 N 0.000000 7 N 5.128779 0.000000 8 N 6.977080 2.255001 0.000000 9 N 7.611966 10.690358 12.759171 0.000000 10 C 3.201982 2.981200 4.423804 10.330242 0.000000 11 C 2.490948 4.471817 5.864107 10.044601 1.558469 12 C 3.546741 2.429836 3.603241 10.345001 1.548969 13 C 4.651250 3.361885 4.202522 11.777015 1.536031 14 C 3.033967 5.406778 6.925939 10.125863 2.553598 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508872 4.202351 4.384152 12.882465 2.574553 17 C 5.474631 3.648181 4.514168 12.164906 2.548105 18 C 1.379164 6.025075 7.798706 6.864970 4.409803 19 C 6.841742 5.097179 4.855255 14.181155 3.864371 20 C 6.814173 4.638001 4.972132 13.521392 3.842375 21 C 6.045343 2.199915 1.323249 12.291764 3.533649 22 C 2.313953 6.501251 7.981572 7.766926 4.790920 23 C 7.380048 5.253960 5.111440 14.447254 4.328620 24 C 2.457777 6.734975 8.664374 5.389479 5.513609 25 C 6.438968 1.321936 1.355270 11.794940 4.084958 26 C 3.735787 7.970156 9.815296 4.831764 6.816743 27 C 2.840066 6.456600 8.560103 4.832805 5.542929 28 C 4.873356 8.815516 10.740556 3.509202 7.909230 29 C 4.222726 7.469087 9.602429 3.510193 6.836695 30 C 5.068972 8.593144 10.644475 2.595228 7.918900 31 C 6.470232 9.723403 11.790392 1.159907 9.240177 32 H 3.327751 4.961735 5.978091 10.939365 2.141034 33 H 2.958290 2.719631 4.199309 9.358081 2.164170 34 H 3.984479 3.304807 3.917193 10.987699 2.197616 35 H 2.806596 5.333233 7.109624 9.343502 2.828949 36 H 4.067806 5.511707 6.830685 11.088609 2.770945 37 H 3.275216 6.411635 7.883533 10.193967 3.500334 38 H 3.767293 1.994491 4.084701 9.645641 1.934833 39 H 5.244923 3.546440 4.833597 11.460802 2.712246 40 H 7.577526 5.918600 5.380269 15.024174 4.726070 41 H 7.553717 5.223282 5.576255 13.927967 4.711129 42 H 6.370301 3.227705 2.152409 12.887437 3.924275 43 H 3.356420 7.349207 8.728597 7.731821 5.807145 44 H 7.161161 2.101089 2.150113 11.994336 4.924053 45 H 4.090995 8.427722 10.126023 5.633785 7.124796 46 H 2.470221 5.641773 7.812011 5.650901 4.739329 47 H 5.836340 9.796672 11.662129 3.491277 8.897573 48 H 4.855122 7.553074 9.741010 3.492709 7.149234 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910430 3.076891 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168589 3.087741 1.393788 3.843073 4.491971 17 C 3.564827 3.640091 1.394835 3.625710 4.911127 18 C 3.672512 4.406962 5.888879 4.292914 2.217589 19 C 4.448665 4.387792 2.448884 4.865583 5.831361 20 C 4.742550 4.799642 2.438428 4.687730 6.166938 21 C 4.829149 2.528576 3.455768 6.032740 5.411967 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195456 6.528465 24 C 4.940211 5.517358 7.019195 5.351661 3.585572 25 C 5.612377 3.474717 4.082217 6.531042 6.171327 26 C 6.159807 6.697119 8.324842 6.588086 4.722602 27 C 5.223605 5.702503 7.005805 5.439306 4.124995 28 C 7.353195 7.809774 9.421978 7.673058 5.972285 29 C 6.584909 6.972256 8.273928 6.707059 5.509740 30 C 7.536858 7.930491 9.400815 7.725783 6.302171 31 C 8.917548 9.253806 10.702379 9.039733 7.719359 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182333 2.623361 34 H 2.745627 1.089025 2.864094 4.224504 3.068256 35 H 2.166967 4.188972 3.543383 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714982 3.778765 3.754285 39 H 3.750657 3.881727 2.129997 3.627304 4.936292 40 H 5.162448 5.067568 3.424270 5.647788 6.474506 41 H 5.623023 5.708149 3.422477 5.388871 7.022417 42 H 4.986646 2.864444 3.751612 6.271704 5.565990 43 H 4.950510 5.418665 7.180142 5.814024 3.496090 44 H 6.467815 4.457815 4.880297 7.254505 7.021401 45 H 6.338989 6.915976 8.606231 6.862057 4.846493 46 H 4.579270 5.054850 6.143975 4.723245 3.723812 47 H 8.289085 8.736007 10.413641 8.629521 6.866355 48 H 7.051657 7.371459 8.509375 7.060974 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507466 4.150147 6.834367 4.228057 4.783233 22 C 6.653984 7.279244 1.367493 8.009144 8.549081 23 C 2.365001 2.384211 8.634191 1.386008 1.384998 24 C 7.898628 7.768205 1.475717 9.252274 9.141087 25 C 4.679807 4.176692 7.309258 5.291820 4.839185 26 C 9.122446 9.132791 2.510165 10.487816 10.500070 27 C 8.070577 7.526652 2.483628 9.377302 8.904954 28 C 10.311119 10.121036 3.780564 11.669254 11.501255 29 C 9.388986 8.691889 3.763270 10.677538 10.058601 30 C 10.432037 9.925712 4.269778 11.757009 11.303138 31 C 11.779575 11.144970 5.705075 13.089557 12.511968 32 H 2.752652 3.847537 4.310249 3.981529 4.817571 33 H 4.137885 4.472832 3.614602 5.461304 5.724952 34 H 2.924116 4.162139 4.691562 4.203937 5.160132 35 H 4.569071 3.833389 4.108219 5.591182 4.990709 36 H 3.382818 3.002421 5.356052 4.169240 3.852656 37 H 4.562526 4.628518 4.322242 5.530363 5.582850 38 H 3.997694 2.875661 4.910846 5.046247 4.189731 39 H 3.350407 1.082991 6.585585 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839015 2.163343 8.900946 3.399592 1.083106 42 H 3.408182 4.635770 7.084795 4.055943 5.149440 43 H 7.571039 8.316341 2.212137 8.915891 9.573274 44 H 5.564342 4.715873 8.036217 6.059592 5.269556 45 H 9.261014 9.534277 2.740454 10.626895 10.874321 46 H 7.292841 6.555288 2.672249 8.557460 7.925287 47 H 11.250937 11.156314 4.655166 12.616703 12.534240 48 H 9.713948 8.762340 4.630496 10.948695 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794000 8.842633 0.000000 24 C 7.836935 2.538235 9.782026 0.000000 25 C 2.090758 7.714248 5.337652 8.011813 0.000000 26 C 8.962214 3.032470 11.089391 1.400410 9.214447 27 C 7.904827 3.763394 9.719280 1.400180 7.717777 28 C 9.991596 4.412566 12.187473 2.421603 10.032152 29 C 9.051630 4.946520 10.949364 2.421763 8.671739 30 C 10.032930 5.208665 12.125535 2.794252 9.787094 31 C 11.264361 6.620029 13.397116 4.229573 10.866892 32 H 4.832399 4.221650 4.844492 5.693783 5.970315 33 H 3.239832 3.839524 6.111255 4.610124 3.884120 34 H 2.644986 4.512842 5.148843 5.949100 4.135965 35 H 6.342226 4.879196 5.738596 4.915896 6.512683 36 H 6.020579 5.792045 4.340017 6.411937 6.495225 37 H 6.910547 4.657971 5.956822 5.393542 7.551830 38 H 3.706195 5.655066 5.089518 5.584812 3.186868 39 H 4.601337 7.259731 3.369525 7.387656 4.190735 40 H 4.716435 8.514386 2.161245 9.971980 6.020274 41 H 5.589508 9.419019 2.144021 9.810779 5.315659 42 H 1.080335 6.930134 4.875685 8.206703 3.150129 43 H 7.622427 1.079864 9.812705 2.942943 8.518558 44 H 3.134926 8.552258 5.900722 8.602967 1.080376 45 H 9.178659 2.745578 11.343459 2.162023 9.655670 46 H 7.215307 4.024586 8.804384 2.146265 6.909383 47 H 10.891879 5.076197 13.183340 3.404404 10.994673 48 H 9.318848 5.884795 11.090359 3.404816 8.700819 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750892 4.818769 6.824253 6.056687 6.956163 34 H 7.015408 6.353409 8.221959 7.663022 8.508042 35 H 6.210141 4.757938 7.160888 5.938374 7.045198 36 H 7.669188 6.419493 8.737466 7.657857 8.733878 37 H 6.493493 5.652934 7.607481 6.899580 7.785969 38 H 6.944174 5.172094 7.784641 6.247501 7.483225 39 H 8.780655 6.968220 9.661183 8.040830 9.333627 40 H 11.149557 10.204537 12.379713 11.532007 12.556110 41 H 11.192496 9.447379 12.120998 10.522467 11.817600 42 H 9.263700 8.440802 10.375438 9.645376 10.549608 43 H 2.930445 4.299414 4.259049 5.300298 5.283871 44 H 9.809218 8.158486 10.519581 8.993224 10.147669 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270195 3.313880 0.000000 34 H 9.872146 2.594749 1.778499 0.000000 35 H 8.294533 3.058488 4.278972 4.728824 0.000000 36 H 10.021386 2.493457 4.742651 4.532191 1.775994 37 H 9.104897 2.475120 4.897097 4.856678 1.774472 38 H 8.649764 4.034890 2.569636 3.478565 3.478436 39 H 10.483963 4.302104 4.508538 4.618769 3.515525 40 H 13.915347 4.512834 6.141362 4.679014 6.467922 41 H 12.962921 5.792888 6.572439 6.160341 5.545476 42 H 11.829380 4.755468 3.633467 2.541232 6.740818 43 H 6.623978 5.157244 4.670326 5.287190 5.937304 44 H 11.132174 6.907459 4.774196 5.187606 7.119972 45 H 4.583851 6.829564 6.007276 7.069178 6.643104 46 H 4.598123 5.586617 4.273136 5.818261 3.954992 47 H 2.675286 8.948474 7.739537 9.080437 8.161410 48 H 2.675750 8.057727 6.506961 8.166089 6.183202 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977578 4.813986 0.000000 39 H 3.143456 4.684453 2.397745 0.000000 40 H 4.979153 6.186090 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737422 2.494679 4.297680 42 H 6.246849 7.042604 4.523126 5.258041 4.312495 43 H 6.830866 5.624807 6.643514 8.317699 9.353749 44 H 7.182728 8.308133 3.710950 4.566088 6.818811 45 H 7.950123 6.656918 7.497087 9.292696 11.200919 46 H 5.626331 5.096698 4.213136 5.940947 9.436960 47 H 9.706073 8.494138 8.831152 10.722206 13.289953 48 H 7.927360 7.346587 6.302292 8.005912 11.860418 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462231 7.600866 0.000000 44 H 5.546836 4.165933 9.359539 0.000000 45 H 11.636226 9.358136 2.296367 10.332104 0.000000 46 H 8.423865 7.820469 4.765315 7.320216 4.294493 47 H 13.174207 11.229159 4.716388 11.492240 2.455403 48 H 10.457912 10.006287 6.316235 8.899055 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833530 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696052697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274771994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3365 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2599 192. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000525 -0.000003181 -0.000002026 2 9 0.000000298 -0.000002082 -0.000000485 3 9 -0.000000216 0.000001729 0.000000317 4 8 -0.000000289 0.000001432 0.000000580 5 7 0.000000128 -0.000000822 0.000003050 6 7 0.000000075 -0.000000197 -0.000001481 7 7 0.000000029 0.000000565 0.000003505 8 7 0.000000309 -0.000000926 0.000005111 9 7 -0.000000309 0.000001832 -0.000000344 10 6 0.000000036 0.000000159 -0.000000110 11 6 0.000000037 -0.000000449 -0.000001642 12 6 0.000000231 -0.000001150 0.000001358 13 6 -0.000000112 0.000000650 0.000000115 14 6 -0.000000217 0.000001007 -0.000002844 15 6 0.000000174 -0.000001145 -0.000001643 16 6 0.000000088 -0.000000509 0.000000095 17 6 -0.000000315 0.000002109 0.000000476 18 6 0.000000090 -0.000001463 -0.000001527 19 6 0.000000161 -0.000000158 0.000000055 20 6 -0.000000344 0.000002559 0.000000506 21 6 0.000000130 -0.000001281 0.000003749 22 6 0.000000447 -0.000002945 -0.000001928 23 6 -0.000000373 0.000001487 0.000000159 24 6 0.000000085 -0.000000706 -0.000001292 25 6 -0.000000095 0.000000576 0.000005134 26 6 0.000000314 -0.000001615 -0.000001737 27 6 -0.000000117 0.000000932 -0.000000794 28 6 0.000000128 -0.000000885 -0.000001505 29 6 -0.000000215 0.000001480 -0.000000414 30 6 -0.000000152 0.000000604 -0.000000818 31 6 -0.000000251 0.000001214 -0.000000548 32 1 0.000000149 -0.000001241 -0.000001989 33 1 0.000000301 -0.000001308 0.000001495 34 1 0.000000350 -0.000002359 0.000000965 35 1 -0.000000354 0.000001981 -0.000002458 36 1 -0.000000298 0.000001585 -0.000002788 37 1 -0.000000175 0.000000641 -0.000004026 38 1 -0.000000309 0.000001577 0.000001791 39 1 -0.000000458 0.000002984 0.000000637 40 1 0.000000135 -0.000001078 -0.000000247 41 1 -0.000000595 0.000003758 0.000000748 42 1 0.000000529 -0.000002606 0.000003311 43 1 0.000000607 -0.000003964 -0.000002062 44 1 -0.000000105 0.000001432 0.000005924 45 1 0.000000397 -0.000002769 -0.000002278 46 1 -0.000000240 0.000001492 -0.000000371 47 1 0.000000219 -0.000001621 -0.000001820 48 1 -0.000000432 0.000002677 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000058 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.59D-11 DEPred=-1.30D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.08598981D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87548 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 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2.11111 A59 2.25093 -0.00000 0.00000 0.00000 0.00000 2.25093 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.977553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705589 2.595673 2 9 0 -3.549859 -0.990081 1.769182 3 9 0 -6.992514 -0.954761 -1.395867 4 8 0 -0.814898 0.233580 -1.268229 5 7 0 -2.115192 2.018407 0.699881 6 7 0 1.554673 -1.054367 0.250362 7 7 0 -1.846360 2.725107 -0.422578 8 7 0 -3.654774 3.571705 0.625250 9 7 0 8.629462 0.996676 -1.668651 10 6 0 -1.513361 -0.223587 -0.136434 11 6 0 -0.879287 -1.582887 0.286739 12 6 0 -1.363328 0.816522 1.001533 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818266 -2.562427 -0.889780 15 6 0 0.488374 -1.411258 0.896971 16 6 0 -3.943182 -0.800803 0.488957 17 6 0 -3.470806 -0.251744 -1.767523 18 6 0 2.657446 -0.985989 1.075776 19 6 0 -5.286572 -0.982284 0.210861 20 6 0 -4.810226 -0.423514 -2.099735 21 6 0 -3.199237 2.529242 1.301077 22 6 0 2.415492 -1.303238 2.383770 23 6 0 -5.696064 -0.785847 -1.098623 24 6 0 3.952184 -0.574307 0.499659 25 6 0 -2.796586 3.644120 -0.421185 26 6 0 5.150538 -0.725515 1.208342 27 6 0 3.987678 -0.017238 -0.784443 28 6 0 6.355403 -0.321144 0.656539 29 6 0 5.187278 0.388623 -1.347567 30 6 0 6.376815 0.239210 -0.626042 31 6 0 7.622619 0.657884 -1.202955 32 1 0 -1.531822 -1.999890 1.058736 33 1 0 -0.308622 1.079683 1.102002 34 1 0 -1.729282 0.428594 1.951041 35 1 0 -0.158126 -2.178160 -1.668081 36 1 0 -1.813827 -2.714008 -1.313572 37 1 0 -0.436547 -3.528300 -0.550783 38 1 0 -1.009720 1.181051 -1.368064 39 1 0 -2.757255 0.024992 -2.533768 40 1 0 -5.983816 -1.264619 0.989189 41 1 0 -5.164382 -0.280526 -3.113267 42 1 0 -3.607886 2.119700 2.213440 43 1 0 3.100205 -1.310151 3.218772 44 1 0 -2.865116 4.390450 -1.199329 45 1 0 5.151555 -1.173630 2.195732 46 1 0 3.060945 0.095238 -1.334423 47 1 0 7.278850 -0.442934 1.210999 48 1 0 5.206590 0.821659 -2.341207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447312 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601476 4.266524 6.292169 0.000000 5 N 5.072936 3.500382 6.084419 2.958011 0.000000 6 N 2.560173 5.326087 8.704849 3.095124 4.807486 7 N 5.961481 4.637709 6.400908 2.826083 1.353370 8 N 7.157618 4.704198 5.976146 4.774226 2.188291 9 N 9.348760 12.810221 15.745750 9.483595 11.049953 10 C 3.851426 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111433 6.371597 2.391992 3.829813 12 C 3.662665 2.938370 6.369671 2.406744 1.449421 13 C 5.013801 2.370152 4.133453 2.419434 2.855169 14 C 3.921307 4.123585 6.400161 2.821506 5.019271 15 C 1.745436 4.152766 7.837677 3.015311 4.310453 16 C 5.233188 1.352592 3.588132 3.734142 3.366597 17 C 6.249750 3.613817 3.610372 2.745667 3.616539 18 C 2.534640 6.245916 9.961512 4.363357 5.652059 19 C 6.540924 2.333366 2.343623 4.864351 4.393283 20 C 7.397918 4.108290 2.353728 4.133500 4.589557 21 C 5.940815 3.567589 5.813840 4.190044 1.340725 22 C 1.715843 6.005098 10.144835 5.112175 5.864802 23 C 7.495831 3.587787 1.340772 4.989367 4.890920 24 C 3.982048 7.620053 11.114144 5.148124 6.601160 25 C 7.097694 5.180825 6.301232 4.034396 2.089026 26 C 4.706722 8.722468 12.421279 6.529907 7.783217 27 C 4.968615 8.017599 11.037092 4.833393 6.602431 28 C 6.080643 9.989978 13.519642 7.444841 8.787853 29 C 6.287031 9.378300 12.253748 6.004702 7.757210 30 C 6.760105 10.285286 13.444596 7.220330 8.777118 31 C 8.191297 11.677914 14.705100 8.448431 10.014828 32 H 2.775940 2.365782 6.077543 3.304108 4.076249 33 H 3.336599 3.903162 7.419752 2.567138 2.075235 34 H 3.342426 2.315214 6.388825 3.352287 2.059571 35 H 4.387223 4.972943 6.948357 2.531348 5.200820 36 H 4.788409 3.935620 5.469965 3.112586 5.151753 37 H 3.828394 4.638697 7.093516 3.848327 5.928572 38 H 5.213384 4.583496 6.352660 0.972432 2.489906 39 H 6.456332 4.491545 4.493568 2.327627 3.852588 40 H 6.947507 2.570585 2.608060 5.835944 5.082146 41 H 8.350630 5.191191 2.597330 4.752524 5.396550 42 H 5.819462 3.141890 5.825385 4.845642 2.128205 43 H 2.452851 6.813744 11.103340 6.151773 6.680155 44 H 8.044406 6.183125 6.756132 4.635483 3.129851 45 H 4.440705 8.713796 12.665934 7.041152 8.076650 46 H 4.896769 7.383292 10.108328 3.878876 5.884672 47 H 6.781882 10.856882 14.516527 8.491937 9.724581 48 H 7.107953 9.841398 12.363959 6.144545 8.018037 6 7 8 9 10 6 N 0.000000 7 N 5.128772 0.000000 8 N 6.977064 2.255001 0.000000 9 N 7.611965 10.690323 12.759122 0.000000 10 C 3.201975 2.981201 4.423805 10.330227 0.000000 11 C 2.490948 4.471820 5.864106 10.044600 1.558469 12 C 3.546719 2.429837 3.603241 10.344960 1.548969 13 C 4.651245 3.361882 4.202522 11.777004 1.536031 14 C 3.033976 5.406781 6.925942 10.125878 2.553598 15 C 1.297101 4.929676 6.486095 8.868928 2.546651 16 C 5.508869 4.202333 4.384128 12.882452 2.574553 17 C 5.474624 3.648198 4.514196 12.164901 2.548105 18 C 1.379164 6.025078 7.798697 6.864970 4.409801 19 C 6.841740 5.097162 4.855234 14.181144 3.864371 20 C 6.814167 4.638014 4.972161 13.521390 3.842374 21 C 6.045322 2.199915 1.323248 12.291711 3.533650 22 C 2.313953 6.501272 7.981578 7.766926 4.790925 23 C 7.380044 5.253957 5.111445 14.447249 4.328620 24 C 2.457777 6.734966 8.664352 5.389478 5.513602 25 C 6.438960 1.321936 1.355270 11.794901 4.084960 26 C 3.735788 7.970148 9.815274 4.831763 6.816737 27 C 2.840065 6.456578 8.560071 4.832805 5.542916 28 C 4.873356 8.815500 10.740526 3.509202 7.909220 29 C 4.222726 7.469058 9.602390 3.510193 6.836681 30 C 5.068972 8.593119 10.644437 2.595227 7.918887 31 C 6.470232 9.723372 11.790347 1.159907 9.240162 32 H 3.327752 4.961735 5.978085 10.939366 2.141033 33 H 2.958265 2.719632 4.199309 9.358031 2.164170 34 H 3.984451 3.304807 3.917192 10.987650 2.197616 35 H 2.806602 5.333239 7.109631 9.343516 2.828950 36 H 4.067812 5.511706 6.830688 11.088622 2.770944 37 H 3.275231 6.411638 7.883534 10.193996 3.500335 38 H 3.767295 1.994498 4.084708 9.645630 1.934831 39 H 5.244914 3.546474 4.833643 11.460799 2.712245 40 H 7.577525 5.918576 5.380234 15.024162 4.726070 41 H 7.553710 5.223305 5.576299 13.927968 4.711129 42 H 6.370274 3.227705 2.152409 12.887377 3.924275 43 H 3.356420 7.349234 8.728609 7.731820 5.807153 44 H 7.161157 2.101088 2.150113 11.994302 4.924055 45 H 4.090996 8.427722 10.126008 5.633784 7.124793 46 H 2.470219 5.641747 7.811979 5.650901 4.739314 47 H 5.836341 9.796658 11.662099 3.491276 8.897565 48 H 4.855121 7.553036 9.740965 3.492709 7.149217 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910430 3.076894 0.000000 15 C 1.507427 2.898748 3.870190 2.494990 0.000000 16 C 3.168596 3.087737 1.393788 3.843090 4.491972 17 C 3.564816 3.640100 1.394835 3.625695 4.911121 18 C 3.672512 4.406947 5.888876 4.292918 2.217589 19 C 4.448668 4.387791 2.448883 4.865597 5.831361 20 C 4.742540 4.799652 2.438428 4.687717 6.166932 21 C 4.829147 2.528576 3.455771 6.032742 5.411961 22 C 3.915522 4.547906 6.180642 4.770627 2.436396 23 C 5.075021 5.074529 2.792690 5.195456 6.528461 24 C 4.940211 5.517333 7.019189 5.351668 3.585572 25 C 5.612379 3.474717 4.082215 6.531046 6.171332 26 C 6.159807 6.697096 8.324837 6.588094 4.722602 27 C 5.223604 5.702467 7.005797 5.439318 4.124994 28 C 7.353196 7.809745 9.421971 7.673068 5.972285 29 C 6.584908 6.972217 8.273918 6.707073 5.509739 30 C 7.536857 7.930454 9.400806 7.725795 6.302171 31 C 8.917548 9.253766 10.702369 9.039747 7.719359 32 H 1.093468 2.822027 2.633785 2.149959 2.110413 33 H 2.842463 1.091674 3.462273 4.182332 2.623362 34 H 2.745624 1.089025 2.864099 4.224503 3.068243 35 H 2.166967 4.188971 3.543391 1.090504 2.754196 36 H 2.171127 4.245857 2.706127 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224088 2.423409 2.714974 3.778762 3.754296 39 H 3.750640 3.881740 2.129997 3.627274 4.936283 40 H 5.162455 5.067564 3.424270 5.647808 6.474507 41 H 5.623009 5.708162 3.422477 5.388850 7.022409 42 H 4.986641 2.864442 3.751617 6.271704 5.565977 43 H 4.950511 5.418673 7.180144 5.814018 3.496090 44 H 6.467818 4.457815 4.880294 7.254510 7.021409 45 H 6.338990 6.915961 8.606228 6.862062 4.846494 46 H 4.579268 5.054813 6.143966 4.723258 3.723811 47 H 8.289086 8.735980 10.413635 8.629531 6.866355 48 H 7.051655 7.371416 8.509365 7.060989 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629249 6.795509 0.000000 19 C 1.383825 2.782930 7.990965 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507448 4.150174 6.834351 4.228044 4.783260 22 C 6.653983 7.279244 1.367493 8.009141 8.549078 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898622 7.768201 1.475717 9.252269 9.141084 25 C 4.679784 4.176716 7.309258 5.291798 4.839206 26 C 9.122441 9.132788 2.510165 10.487811 10.500066 27 C 8.070567 7.526648 2.483628 9.377295 8.904951 28 C 10.311111 10.121032 3.780564 11.669247 11.501252 29 C 9.388975 8.691885 3.763270 10.677529 10.058598 30 C 10.432027 9.925707 4.269777 11.757000 11.303135 31 C 11.779563 11.144966 5.705075 13.089548 12.511965 32 H 2.752656 3.847521 4.310249 3.981528 4.817555 33 H 4.137883 4.472838 3.614588 5.461303 5.724959 34 H 2.924117 4.162150 4.691537 4.203941 5.160145 35 H 4.569089 3.833382 4.108220 5.591199 4.990705 36 H 3.382841 3.002398 5.356054 4.169259 3.852638 37 H 4.562542 4.628499 4.322249 5.530375 5.582832 38 H 3.997683 2.875659 4.910858 5.046235 4.189727 39 H 3.350407 1.082991 6.585581 3.865882 2.145747 40 H 2.151637 3.865306 8.646186 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408167 4.635796 7.084770 4.055936 5.149470 43 H 7.571038 8.316343 2.212137 8.915888 9.573273 44 H 5.564318 4.715895 8.036223 6.059567 5.269575 45 H 9.261010 9.534274 2.740454 10.626891 10.874318 46 H 7.292831 6.555284 2.672250 8.557453 7.925284 47 H 11.250929 11.156310 4.655166 12.616696 12.534237 48 H 9.713935 8.762335 4.630497 10.948686 10.096800 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794009 8.842630 0.000000 24 C 7.836907 2.538235 9.782022 0.000000 25 C 2.090758 7.714264 5.337650 8.011802 0.000000 26 C 8.962186 3.032469 11.089387 1.400410 9.214436 27 C 7.904790 3.763395 9.719276 1.400180 7.717754 28 C 9.991560 4.412565 12.187469 2.421603 10.032133 29 C 9.051586 4.946521 10.949360 2.421763 8.671708 30 C 10.032887 5.208665 12.125530 2.794252 9.787066 31 C 11.264313 6.620028 13.397110 4.229572 10.866858 32 H 4.832394 4.221650 4.844482 5.693784 5.970313 33 H 3.239832 3.839536 6.111259 4.610094 3.884121 34 H 2.644985 4.512831 5.148853 5.949065 4.135964 35 H 6.342231 4.879191 5.738603 4.915902 6.512692 36 H 6.020583 5.792042 4.340019 6.411943 6.495225 37 H 6.910547 4.657965 5.956818 5.393558 7.551833 38 H 3.706200 5.655089 5.089509 5.584816 3.186876 39 H 4.601375 7.259731 3.369525 7.387653 4.190780 40 H 4.716411 8.514383 2.161245 9.971974 6.020241 41 H 5.589546 9.419016 2.144021 9.810776 5.315695 42 H 1.080335 6.930123 4.875701 8.206667 3.150129 43 H 7.622431 1.079864 9.812703 2.942943 8.518581 44 H 3.134926 8.552280 5.900717 8.602962 1.080376 45 H 9.178638 2.745577 11.343455 2.162023 9.655667 46 H 7.215269 4.024587 8.804380 2.146265 6.909358 47 H 10.891844 5.076196 13.183335 3.404404 10.994655 48 H 9.318799 5.884796 11.090354 3.404816 8.700781 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804436 6.147609 8.073925 7.526060 8.390386 33 H 5.750867 4.818724 6.824220 6.056638 6.956119 34 H 7.015375 6.353367 8.221920 7.662977 8.507998 35 H 6.210145 4.757950 7.160896 5.938388 7.045210 36 H 7.669194 6.419502 8.737474 7.657868 8.733889 37 H 6.493508 5.652957 7.607501 6.899606 7.785994 38 H 6.944180 5.172088 7.784642 6.247491 7.483219 39 H 8.780651 6.968216 9.661180 8.040827 9.333624 40 H 11.149551 10.204529 12.379706 11.531998 12.556100 41 H 11.192493 9.447378 12.120996 10.522468 11.817599 42 H 9.263663 8.440758 10.375393 9.645326 10.549557 43 H 2.930443 4.299415 4.259048 5.300299 5.283871 44 H 9.809214 8.158470 10.519569 8.993200 10.147647 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270147 3.313889 0.000000 34 H 9.872098 2.594751 1.778499 0.000000 35 H 8.294546 3.058488 4.278966 4.728821 0.000000 36 H 10.021398 2.493458 4.742650 4.532195 1.775994 37 H 9.104924 2.475119 4.897098 4.856676 1.774472 38 H 8.649754 4.034889 2.569638 3.478566 3.478436 39 H 10.483960 4.302083 4.508547 4.618781 3.515503 40 H 13.915336 4.512838 6.141360 4.679016 6.467944 41 H 12.962921 5.792868 6.572448 6.160356 5.545465 42 H 11.829324 4.755460 3.633466 2.541229 6.740820 43 H 6.623977 5.157244 4.670345 5.287184 5.937297 44 H 11.132145 6.907457 4.774197 5.187605 7.119983 45 H 4.583850 6.829567 6.007262 7.069152 6.643105 46 H 4.598123 5.586615 4.273087 5.818219 3.955007 47 H 2.675286 8.948476 7.739507 9.080400 8.161417 48 H 2.675750 8.057726 6.506906 8.166041 6.183219 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977567 4.813986 0.000000 39 H 3.143415 4.684421 2.397752 0.000000 40 H 4.979180 6.186109 6.023252 4.948233 0.000000 41 H 4.515192 6.282259 4.737421 2.494679 4.297680 42 H 6.246855 7.042601 4.523130 5.258075 4.312476 43 H 6.830861 5.624798 6.643541 8.317702 9.353745 44 H 7.182728 8.308138 3.710958 4.566134 6.818775 45 H 7.950127 6.656929 7.497098 9.292693 11.200915 46 H 5.626340 5.096721 4.213126 5.940944 9.436952 47 H 9.706081 8.494158 8.831154 10.722203 13.289946 48 H 7.927372 7.346616 6.302276 8.005910 11.860408 41 42 43 44 45 41 H 0.000000 42 H 6.046286 0.000000 43 H 10.462230 7.600859 0.000000 44 H 5.546873 4.165933 9.359568 0.000000 45 H 11.636222 9.358105 2.296363 10.332107 0.000000 46 H 8.423864 7.820427 4.765317 7.320198 4.294493 47 H 13.174205 11.229114 4.716386 11.492229 2.455403 48 H 10.457914 10.006234 6.316237 8.899022 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2700345746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2279064893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3442 2643. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 -0.000003033 -0.000002153 2 9 0.000000346 -0.000002150 -0.000000360 3 9 -0.000000406 0.000001814 0.000000271 4 8 -0.000000182 0.000001651 0.000000523 5 7 0.000000218 -0.000000728 0.000002686 6 7 -0.000000072 -0.000000659 -0.000001397 7 7 -0.000000091 0.000000432 0.000004171 8 7 -0.000000133 -0.000000381 0.000005044 9 7 -0.000000307 0.000001713 -0.000000368 10 6 -0.000000197 0.000000133 0.000000451 11 6 0.000000050 -0.000000264 -0.000001554 12 6 0.000000152 -0.000001165 0.000001290 13 6 -0.000000119 0.000000478 0.000000229 14 6 -0.000000211 0.000001090 -0.000002747 15 6 0.000000146 -0.000001105 -0.000001748 16 6 0.000000192 -0.000000557 -0.000000354 17 6 -0.000000340 0.000002255 0.000000558 18 6 0.000000342 -0.000001262 -0.000001669 19 6 -0.000000106 -0.000000292 -0.000000197 20 6 -0.000000478 0.000002660 0.000000539 21 6 0.000000641 -0.000002037 0.000003755 22 6 0.000000428 -0.000002835 -0.000001863 23 6 0.000000019 0.000001263 0.000000413 24 6 0.000000108 -0.000000687 -0.000001382 25 6 0.000000296 0.000000406 0.000004771 26 6 0.000000124 -0.000001490 -0.000001764 27 6 -0.000000184 0.000000720 -0.000000526 28 6 0.000000120 -0.000001004 -0.000001466 29 6 -0.000000293 0.000001477 -0.000000455 30 6 -0.000000112 0.000000544 -0.000000805 31 6 -0.000000069 0.000001398 -0.000000630 32 1 0.000000221 -0.000001305 -0.000002011 33 1 0.000000133 -0.000001387 0.000001423 34 1 0.000000441 -0.000002307 0.000000935 35 1 -0.000000360 0.000001954 -0.000002479 36 1 -0.000000292 0.000001562 -0.000002793 37 1 -0.000000150 0.000000639 -0.000004043 38 1 -0.000000114 0.000001691 0.000001613 39 1 -0.000000524 0.000003194 0.000000719 40 1 0.000000218 -0.000001171 -0.000000274 41 1 -0.000000615 0.000003878 0.000000787 42 1 0.000000362 -0.000002618 0.000003378 43 1 0.000000601 -0.000003893 -0.000002025 44 1 -0.000000190 0.000001536 0.000005890 45 1 0.000000413 -0.000002723 -0.000002279 46 1 -0.000000248 0.000001526 -0.000000360 47 1 0.000000246 -0.000001611 -0.000001821 48 1 -0.000000411 0.000002650 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000145 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= -1.82D-12 DEPred=-1.98D-11 R= 9.20D-02 Trust test= 9.20D-02 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.80380971D-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: 0.25971 0.74029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.56109 0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 -0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 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0.00000 0.00108 D114 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 D118 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.499907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705555 2.595682 2 9 0 -3.549860 -0.990121 1.769172 3 9 0 -6.992509 -0.954771 -1.395883 4 8 0 -0.814896 0.233593 -1.268216 5 7 0 -2.115209 2.018407 0.699890 6 7 0 1.554678 -1.054363 0.250363 7 7 0 -1.846367 2.725112 -0.422563 8 7 0 -3.654794 3.571701 0.625248 9 7 0 8.629474 0.996632 -1.668670 10 6 0 -1.513363 -0.223582 -0.136427 11 6 0 -0.879283 -1.582880 0.286744 12 6 0 -1.363344 0.816524 1.001546 13 6 0 -2.998600 -0.432831 -0.467603 14 6 0 -0.818258 -2.562418 -0.889777 15 6 0 0.488377 -1.411245 0.896976 16 6 0 -3.943181 -0.800826 0.488950 17 6 0 -3.470805 -0.251725 -1.767521 18 6 0 2.657450 -0.985975 1.075778 19 6 0 -5.286570 -0.982311 0.210848 20 6 0 -4.810223 -0.423497 -2.099738 21 6 0 -3.199261 2.529236 1.301077 22 6 0 2.415494 -1.303207 2.383776 23 6 0 -5.696060 -0.785855 -1.098634 24 6 0 3.952189 -0.574304 0.499657 25 6 0 -2.796596 3.644121 -0.421178 26 6 0 5.150542 -0.725510 1.208342 27 6 0 3.987685 -0.017248 -0.784451 28 6 0 6.355409 -0.321151 0.656534 29 6 0 5.187287 0.388602 -1.347579 30 6 0 6.376824 0.239189 -0.626053 31 6 0 7.622630 0.657852 -1.202971 32 1 0 -1.531815 -1.999887 1.058740 33 1 0 -0.308639 1.079688 1.102024 34 1 0 -1.729304 0.428591 1.951050 35 1 0 -0.158122 -2.178145 -1.668078 36 1 0 -1.813819 -2.714003 -1.313567 37 1 0 -0.436533 -3.528288 -0.550783 38 1 0 -1.009718 1.181065 -1.368046 39 1 0 -2.757255 0.025029 -2.533759 40 1 0 -5.983813 -1.264664 0.989169 41 1 0 -5.164379 -0.280494 -3.113268 42 1 0 -3.607918 2.119691 2.213434 43 1 0 3.100205 -1.310110 3.218779 44 1 0 -2.865121 4.390453 -1.199320 45 1 0 5.151557 -1.173616 2.195736 46 1 0 3.060953 0.095226 -1.334431 47 1 0 7.278856 -0.442941 1.210995 48 1 0 5.206601 0.821627 -2.341223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601463 4.266524 6.292170 0.000000 5 N 5.072920 3.500404 6.084416 2.958008 0.000000 6 N 2.560173 5.326088 8.704852 3.095124 4.807500 7 N 5.961459 4.637731 6.400912 2.826079 1.353370 8 N 7.157606 4.704231 5.976141 4.774221 2.188291 9 N 9.348760 12.810236 15.745754 9.483603 11.049992 10 C 3.851417 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371600 2.391992 3.829813 12 C 3.662650 2.938379 6.369667 2.406744 1.449421 13 C 5.013798 2.370152 4.133453 2.419435 2.855168 14 C 3.921315 4.123564 6.400160 2.821508 5.019270 15 C 1.745436 4.152762 7.837680 3.015306 4.310454 16 C 5.233185 1.352592 3.588132 3.734142 3.366608 17 C 6.249750 3.613817 3.610372 2.745668 3.616526 18 C 2.534640 6.245919 9.961515 4.363352 5.652068 19 C 6.540924 2.333366 2.343623 4.864352 4.393291 20 C 7.397920 4.108290 2.353728 4.133501 4.589544 21 C 5.940806 3.567619 5.813831 4.190040 1.340725 22 C 1.715843 6.005098 10.144839 5.112164 5.864798 23 C 7.495833 3.587786 1.340772 4.989368 4.890917 24 C 3.982047 7.620060 11.114147 5.148124 6.601179 25 C 7.097675 5.180853 6.301234 4.034390 2.089026 26 C 4.706722 8.722474 12.421282 6.529906 7.783235 27 C 4.968615 8.017610 11.037095 4.833398 6.602460 28 C 6.080643 9.989987 13.519646 7.444843 8.787877 29 C 6.287031 9.378313 12.253751 6.004709 7.757244 30 C 6.760105 10.285298 13.444599 7.220335 8.777149 31 C 8.191297 11.677928 14.705103 8.448438 10.014864 32 H 2.775941 2.365766 6.077551 3.304109 4.076249 33 H 3.336574 3.903166 7.419749 2.567140 2.075235 34 H 3.342420 2.315221 6.388817 3.352288 2.059572 35 H 4.387230 4.972925 6.948351 2.531348 5.200818 36 H 4.788415 3.935593 5.469964 3.112592 5.151752 37 H 3.828407 4.638674 7.093519 3.848327 5.928572 38 H 5.213364 4.583504 6.352666 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327629 3.852566 40 H 6.947506 2.570584 2.608060 5.835945 5.082159 41 H 8.350634 5.191191 2.597330 4.752526 5.396532 42 H 5.819460 3.141921 5.825371 4.845639 2.128205 43 H 2.452851 6.813745 11.103344 6.151761 6.680147 44 H 8.044386 6.183154 6.756138 4.635477 3.129852 45 H 4.440705 8.713799 12.665937 7.041148 8.076661 46 H 4.896770 7.383304 10.108331 3.878883 5.884703 47 H 6.781882 10.856890 14.516530 8.491938 9.724603 48 H 7.107953 9.841412 12.363962 6.144555 8.018076 6 7 8 9 10 6 N 0.000000 7 N 5.128778 0.000000 8 N 6.977077 2.255001 0.000000 9 N 7.611965 10.690354 12.759165 0.000000 10 C 3.201981 2.981201 4.423804 10.330240 0.000000 11 C 2.490948 4.471819 5.864107 10.044601 1.558469 12 C 3.546737 2.429837 3.603241 10.344994 1.548969 13 C 4.651249 3.361885 4.202521 11.777014 1.536031 14 C 3.033970 5.406779 6.925940 10.125866 2.553598 15 C 1.297101 4.929672 6.486097 8.868928 2.546651 16 C 5.508871 4.202347 4.384145 12.882463 2.574553 17 C 5.474629 3.648187 4.514175 12.164906 2.548105 18 C 1.379164 6.025077 7.798706 6.864970 4.409803 19 C 6.841742 5.097175 4.855249 14.181153 3.864371 20 C 6.814171 4.638006 4.972140 13.521392 3.842374 21 C 6.045339 2.199915 1.323248 12.291756 3.533649 22 C 2.313953 6.501257 7.981575 7.766926 4.790922 23 C 7.380047 5.253960 5.111441 14.447254 4.328620 24 C 2.457777 6.734975 8.664371 5.389479 5.513608 25 C 6.438967 1.321936 1.355270 11.794936 4.084959 26 C 3.735788 7.970156 9.815293 4.831764 6.816742 27 C 2.840065 6.456599 8.560099 4.832805 5.542928 28 C 4.873356 8.815515 10.740551 3.509202 7.909228 29 C 4.222726 7.469084 9.602425 3.510193 6.836693 30 C 5.068972 8.593142 10.644470 2.595228 7.918898 31 C 6.470232 9.723400 11.790386 1.159907 9.240174 32 H 3.327752 4.961736 5.978089 10.939365 2.141034 33 H 2.958285 2.719631 4.199309 9.358072 2.164170 34 H 3.984473 3.304807 3.917193 10.987690 2.197616 35 H 2.806597 5.333236 7.109626 9.343504 2.828949 36 H 4.067807 5.511708 6.830686 11.088611 2.770944 37 H 3.275219 6.411637 7.883533 10.193972 3.500334 38 H 3.767294 1.994493 4.084702 9.645642 1.934833 39 H 5.244920 3.546451 4.833610 11.460802 2.712246 40 H 7.577526 5.918594 5.380259 15.024172 4.726070 41 H 7.553715 5.223290 5.576266 13.927968 4.711129 42 H 6.370295 3.227705 2.152409 12.887427 3.924275 43 H 3.356420 7.349215 8.728602 7.731821 5.807147 44 H 7.161161 2.101088 2.150113 11.994333 4.924054 45 H 4.090995 8.427723 10.126020 5.633784 7.124796 46 H 2.470221 5.641771 7.812008 5.650901 4.739327 47 H 5.836340 9.796671 11.662125 3.491277 8.897572 48 H 4.855121 7.553070 9.741005 3.492709 7.149232 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168591 3.087740 1.393788 3.843077 4.491971 17 C 3.564824 3.640093 1.394835 3.625706 4.911126 18 C 3.672512 4.406959 5.888879 4.292915 2.217589 19 C 4.448665 4.387792 2.448883 4.865586 5.831361 20 C 4.742547 4.799645 2.438428 4.687726 6.166936 21 C 4.829149 2.528576 3.455768 6.032741 5.411966 22 C 3.915522 4.547904 6.180641 4.770630 2.436396 23 C 5.075024 5.074525 2.792690 5.195455 6.528464 24 C 4.940211 5.517353 7.019194 5.351662 3.585572 25 C 5.612378 3.474717 4.082217 6.531043 6.171329 26 C 6.159807 6.697115 8.324841 6.588088 4.722602 27 C 5.223604 5.702497 7.005804 5.439308 4.124995 28 C 7.353195 7.809768 9.421977 7.673060 5.972285 29 C 6.584909 6.972250 8.273927 6.707061 5.509740 30 C 7.536858 7.930484 9.400814 7.725785 6.302171 31 C 8.917548 9.253799 10.702378 9.039735 7.719359 32 H 1.093468 2.822025 2.633789 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182333 2.623362 34 H 2.745627 1.089025 2.864095 4.224504 3.068253 35 H 2.166967 4.188972 3.543385 1.090504 2.754197 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019075 1.092491 2.726414 38 H 3.224087 2.423408 2.714979 3.778764 3.754289 39 H 3.750652 3.881731 2.129997 3.627295 4.936290 40 H 5.162450 5.067567 3.424270 5.647793 6.474506 41 H 5.623019 5.708153 3.422477 5.388864 7.022414 42 H 4.986644 2.864443 3.751612 6.271703 5.565987 43 H 4.950511 5.418668 7.180143 5.814022 3.496090 44 H 6.467817 4.457815 4.880297 7.254507 7.021404 45 H 6.338989 6.915973 8.606231 6.862059 4.846493 46 H 4.579269 5.054844 6.143974 4.723247 3.723812 47 H 8.289085 8.736002 10.413640 8.629523 6.866355 48 H 7.051656 7.371452 8.509374 7.060976 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990968 0.000000 20 C 2.755983 1.390652 8.134274 2.424456 0.000000 21 C 3.507461 4.150154 6.834364 4.228052 4.783239 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634190 1.386009 1.384998 24 C 7.898627 7.768205 1.475717 9.252273 9.141087 25 C 4.679801 4.176699 7.309260 5.291815 4.839192 26 C 9.122445 9.132791 2.510165 10.487815 10.500069 27 C 8.070575 7.526652 2.483628 9.377301 8.904954 28 C 10.311117 10.121035 3.780564 11.669253 11.501254 29 C 9.388984 8.691889 3.763270 10.677536 10.058601 30 C 10.432036 9.925711 4.269778 11.757008 11.303138 31 C 11.779573 11.144970 5.705075 13.089556 12.511968 32 H 2.752653 3.847532 4.310249 3.981528 4.817567 33 H 4.137885 4.472834 3.614600 5.461303 5.724954 34 H 2.924116 4.162142 4.691557 4.203938 5.160135 35 H 4.569076 3.833386 4.108219 5.591186 4.990707 36 H 3.382824 3.002414 5.356052 4.169244 3.852651 37 H 4.562530 4.628512 4.322243 5.530365 5.582844 38 H 3.997691 2.875660 4.910851 5.046243 4.189729 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646189 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408176 4.635776 7.084791 4.055939 5.149446 43 H 7.571039 8.316342 2.212137 8.915890 9.573274 44 H 5.564337 4.715880 8.036220 6.059587 5.269563 45 H 9.261013 9.534276 2.740454 10.626894 10.874320 46 H 7.292840 6.555288 2.672250 8.557459 7.925287 47 H 11.250936 11.156314 4.655166 12.616701 12.534239 48 H 9.713946 8.762340 4.630497 10.948694 10.096802 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794001 8.842632 0.000000 24 C 7.836931 2.538235 9.782025 0.000000 25 C 2.090758 7.714253 5.337652 8.011813 0.000000 26 C 8.962209 3.032470 11.089390 1.400410 9.214446 27 C 7.904822 3.763394 9.719280 1.400180 7.717776 28 C 9.991590 4.412566 12.187472 2.421603 10.032150 29 C 9.051624 4.946521 10.949364 2.421763 8.671736 30 C 10.032923 5.208665 12.125534 2.794252 9.787091 31 C 11.264354 6.620029 13.397115 4.229573 10.866889 32 H 4.832398 4.221650 4.844489 5.693783 5.970315 33 H 3.239832 3.839528 6.111256 4.610119 3.884120 34 H 2.644986 4.512840 5.148845 5.949093 4.135965 35 H 6.342227 4.879195 5.738597 4.915897 6.512686 36 H 6.020579 5.792045 4.340017 6.411938 6.495225 37 H 6.910547 4.657970 5.956820 5.393545 7.551831 38 H 3.706196 5.655073 5.089515 5.584815 3.186870 39 H 4.601347 7.259731 3.369525 7.387656 4.190749 40 H 4.716428 8.514386 2.161245 9.971979 6.020266 41 H 5.589518 9.419018 2.144021 9.810778 5.315670 42 H 1.080335 6.930132 4.875688 8.206697 3.150129 43 H 7.622430 1.079864 9.812705 2.942943 8.518565 44 H 3.134926 8.552265 5.900722 8.602968 1.080376 45 H 9.178655 2.745578 11.343458 2.162023 9.655670 46 H 7.215302 4.024586 8.804384 2.146265 6.909382 47 H 10.891873 5.076196 13.183339 3.404404 10.994671 48 H 9.318841 5.884796 11.090359 3.404816 8.700816 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750887 4.818761 6.824247 6.056679 6.956156 34 H 7.015401 6.353401 8.221951 7.663014 8.508034 35 H 6.210142 4.757940 7.160890 5.938376 7.045200 36 H 7.669189 6.419494 8.737467 7.657859 8.733880 37 H 6.493497 5.652938 7.607485 6.899584 7.785974 38 H 6.944178 5.172096 7.784643 6.247502 7.483226 39 H 8.780654 6.968220 9.661183 8.040830 9.333627 40 H 11.149556 10.204536 12.379712 11.532006 12.556108 41 H 11.192495 9.447379 12.120998 10.522468 11.817600 42 H 9.263693 8.440795 10.375430 9.645368 10.549599 43 H 2.930444 4.299414 4.259049 5.300298 5.283871 44 H 9.809219 8.158486 10.519581 8.993223 10.147668 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270186 3.313882 0.000000 34 H 9.872137 2.594750 1.778499 0.000000 35 H 8.294535 3.058488 4.278971 4.728824 0.000000 36 H 10.021388 2.493458 4.742651 4.532192 1.775994 37 H 9.104901 2.475120 4.897098 4.856678 1.774472 38 H 8.649765 4.034890 2.569637 3.478565 3.478437 39 H 10.483963 4.302098 4.508541 4.618772 3.515518 40 H 13.915345 4.512835 6.141361 4.679014 6.467927 41 H 12.962921 5.792883 6.572442 6.160345 5.545472 42 H 11.829371 4.755465 3.633467 2.541231 6.740818 43 H 6.623978 5.157244 4.670332 5.287190 5.937302 44 H 11.132172 6.907459 4.774196 5.187606 7.119976 45 H 4.583851 6.829565 6.007273 7.069172 6.643105 46 H 4.598123 5.586617 4.273128 5.818253 3.954994 47 H 2.675286 8.948474 7.739532 9.080429 8.161412 48 H 2.675750 8.057726 6.506952 8.166080 6.183204 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977575 4.813986 0.000000 39 H 3.143444 4.684444 2.397747 0.000000 40 H 4.979159 6.186094 6.023261 4.948233 0.000000 41 H 4.515212 6.282279 4.737422 2.494679 4.297680 42 H 6.246849 7.042602 4.523126 5.258049 4.312489 43 H 6.830865 5.624805 6.643522 8.317700 9.353748 44 H 7.182729 8.308135 3.710952 4.566102 6.818803 45 H 7.950124 6.656921 7.497091 9.292695 11.200918 46 H 5.626331 5.096702 4.213138 5.940947 9.436959 47 H 9.706074 8.494143 8.831155 10.722206 13.289952 48 H 7.927362 7.346592 6.302292 8.005913 11.860417 41 42 43 44 45 41 H 0.000000 42 H 6.046256 0.000000 43 H 10.462231 7.600866 0.000000 44 H 5.546849 4.165933 9.359547 0.000000 45 H 11.636225 9.358130 2.296365 10.332105 0.000000 46 H 8.423865 7.820463 4.765316 7.320217 4.294493 47 H 13.174207 11.229150 4.716387 11.492240 2.455403 48 H 10.457913 10.006279 6.316236 8.899054 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833528 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2695805112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274524392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000477 -0.000003236 -0.000002085 2 9 0.000000336 -0.000002014 -0.000000339 3 9 -0.000000255 0.000001796 0.000000326 4 8 -0.000000228 0.000001477 0.000000543 5 7 0.000000249 -0.000000965 0.000002975 6 7 0.000000018 -0.000000280 -0.000001420 7 7 -0.000000055 0.000000471 0.000003559 8 7 0.000000334 -0.000000701 0.000005075 9 7 -0.000000295 0.000001875 -0.000000340 10 6 0.000000030 0.000000156 0.000000164 11 6 0.000000026 -0.000000313 -0.000001598 12 6 0.000000253 -0.000001291 0.000001355 13 6 -0.000000040 0.000000609 0.000000163 14 6 -0.000000209 0.000001060 -0.000002803 15 6 0.000000153 -0.000001082 -0.000001688 16 6 0.000000006 -0.000000555 -0.000000084 17 6 -0.000000364 0.000002100 0.000000398 18 6 0.000000188 -0.000001352 -0.000001607 19 6 -0.000000028 -0.000000095 -0.000000088 20 6 -0.000000415 0.000002511 0.000000543 21 6 0.000000226 -0.000001325 0.000003753 22 6 0.000000451 -0.000002981 -0.000001926 23 6 -0.000000205 0.000001387 0.000000276 24 6 0.000000105 -0.000000715 -0.000001349 25 6 -0.000000153 0.000000542 0.000005098 26 6 0.000000203 -0.000001600 -0.000001767 27 6 -0.000000145 0.000000818 -0.000000665 28 6 0.000000127 -0.000000942 -0.000001488 29 6 -0.000000258 0.000001518 -0.000000411 30 6 -0.000000087 0.000000635 -0.000000832 31 6 -0.000000234 0.000001209 -0.000000561 32 1 0.000000170 -0.000001268 -0.000001987 33 1 0.000000235 -0.000001334 0.000001455 34 1 0.000000390 -0.000002322 0.000000948 35 1 -0.000000353 0.000001964 -0.000002468 36 1 -0.000000301 0.000001579 -0.000002793 37 1 -0.000000169 0.000000633 -0.000004029 38 1 -0.000000238 0.000001662 0.000001692 39 1 -0.000000465 0.000002992 0.000000658 40 1 0.000000174 -0.000001047 -0.000000252 41 1 -0.000000584 0.000003749 0.000000756 42 1 0.000000498 -0.000002609 0.000003365 43 1 0.000000603 -0.000003962 -0.000002059 44 1 -0.000000142 0.000001426 0.000005909 45 1 0.000000412 -0.000002780 -0.000002299 46 1 -0.000000245 0.000001514 -0.000000362 47 1 0.000000235 -0.000001618 -0.000001816 48 1 -0.000000432 0.000002703 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000001625 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 0.000000095 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= -4.09D-12 DEPred=-7.50D-11 R= 5.46D-02 Trust test= 5.46D-02 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.72583923D-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: 0.62532 0.37468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 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0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21399 0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 -0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25093 -0.00000 -0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 -0.00000 -0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 -0.00000 0.00000 0.00000 2.13061 A63 2.12127 -0.00000 -0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 -0.00000 -0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A73 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-0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 -0.00000 0.00000 0.00000 3.13905 D101 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 0.00000 0.00000 -3.11876 D105 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D106 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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 0.000012 0.000004 NO Predicted change in Energy=-2.489203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705572 2.595679 2 9 0 -3.549860 -0.990106 1.769177 3 9 0 -6.992513 -0.954760 -1.395874 4 8 0 -0.814896 0.233582 -1.268222 5 7 0 -2.115198 2.018405 0.699883 6 7 0 1.554675 -1.054369 0.250363 7 7 0 -1.846359 2.725105 -0.422574 8 7 0 -3.654776 3.571706 0.625245 9 7 0 8.629464 0.996664 -1.668659 10 6 0 -1.513362 -0.223587 -0.136430 11 6 0 -0.879286 -1.582887 0.286743 12 6 0 -1.363336 0.816520 1.001539 13 6 0 -2.998600 -0.432832 -0.467602 14 6 0 -0.818263 -2.562426 -0.889776 15 6 0 0.488375 -1.411254 0.896974 16 6 0 -3.943182 -0.800817 0.488953 17 6 0 -3.470806 -0.251733 -1.767521 18 6 0 2.657447 -0.985983 1.075777 19 6 0 -5.286572 -0.982299 0.210854 20 6 0 -4.810225 -0.423501 -2.099736 21 6 0 -3.199244 2.529242 1.301074 22 6 0 2.415492 -1.303222 2.383774 23 6 0 -5.696063 -0.785849 -1.098628 24 6 0 3.952186 -0.574306 0.499658 25 6 0 -2.796584 3.644119 -0.421187 26 6 0 5.150540 -0.725515 1.208340 27 6 0 3.987679 -0.017240 -0.784445 28 6 0 6.355405 -0.321148 0.656535 29 6 0 5.187279 0.388619 -1.347571 30 6 0 6.376817 0.239204 -0.626047 31 6 0 7.622622 0.657875 -1.202962 32 1 0 -1.531819 -1.999891 1.058740 33 1 0 -0.308630 1.079681 1.102014 34 1 0 -1.729294 0.428591 1.951045 35 1 0 -0.158126 -2.178157 -1.668078 36 1 0 -1.813825 -2.714010 -1.313566 37 1 0 -0.436541 -3.528298 -0.550780 38 1 0 -1.009715 1.181054 -1.368055 39 1 0 -2.757256 0.025014 -2.533762 40 1 0 -5.983815 -1.264643 0.989179 41 1 0 -5.164382 -0.280502 -3.113266 42 1 0 -3.607898 2.119702 2.213435 43 1 0 3.100204 -1.310128 3.218776 44 1 0 -2.865110 4.390448 -1.199331 45 1 0 5.151556 -1.173630 2.195731 46 1 0 3.060945 0.095238 -1.334423 47 1 0 7.278852 -0.442940 1.210994 48 1 0 5.206591 0.821653 -2.341211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447308 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601468 4.266524 6.292170 0.000000 5 N 5.072927 3.500397 6.084415 2.958008 0.000000 6 N 2.560173 5.326087 8.704851 3.095122 4.807491 7 N 5.961467 4.637723 6.400908 2.826079 1.353370 8 N 7.157611 4.704223 5.976144 4.774223 2.188291 9 N 9.348760 12.810226 15.745750 9.483595 11.049964 10 C 3.851420 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111425 6.371601 2.391992 3.829813 12 C 3.662656 2.938376 6.369667 2.406744 1.449421 13 C 5.013800 2.370152 4.133453 2.419435 2.855168 14 C 3.921311 4.123571 6.400163 2.821506 5.019270 15 C 1.745436 4.152763 7.837680 3.015307 4.310452 16 C 5.233187 1.352592 3.588132 3.734142 3.366605 17 C 6.249751 3.613817 3.610372 2.745668 3.616529 18 C 2.534640 6.245917 9.961514 4.363352 5.652060 19 C 6.540924 2.333366 2.343623 4.864352 4.393288 20 C 7.397920 4.108289 2.353728 4.133501 4.589547 21 C 5.940810 3.567613 5.813836 4.190042 1.340725 22 C 1.715843 6.005098 10.144838 5.112167 5.864797 23 C 7.495833 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620056 11.114145 5.148121 6.601165 25 C 7.097683 5.180845 6.301232 4.034391 2.089026 26 C 4.706723 8.722471 12.421281 6.529904 7.783224 27 C 4.968615 8.017602 11.037092 4.833392 6.602438 28 C 6.080643 9.989982 13.519644 7.444839 8.787861 29 C 6.287031 9.378304 12.253748 6.004701 7.757219 30 C 6.760105 10.285291 13.444596 7.220329 8.777127 31 C 8.191297 11.677919 14.705100 8.448431 10.014838 32 H 2.775940 2.365771 6.077550 3.304109 4.076249 33 H 3.336583 3.903165 7.419750 2.567139 2.075235 34 H 3.342424 2.315218 6.388818 3.352288 2.059571 35 H 4.387227 4.972931 6.948355 2.531347 5.200817 36 H 4.788412 3.935602 5.469967 3.112590 5.151752 37 H 3.828401 4.638682 7.093521 3.848327 5.928571 38 H 5.213372 4.583502 6.352664 0.972432 2.489903 39 H 6.456334 4.491545 4.493568 2.327629 3.852572 40 H 6.947507 2.570584 2.608060 5.835945 5.082154 41 H 8.350633 5.191191 2.597330 4.752526 5.396536 42 H 5.819462 3.141916 5.825380 4.845642 2.128205 43 H 2.452851 6.813744 11.103343 6.151764 6.680148 44 H 8.044393 6.183145 6.756133 4.635478 3.129852 45 H 4.440705 8.713798 12.665937 7.041148 8.076656 46 H 4.896769 7.383295 10.108328 3.878874 5.884678 47 H 6.781883 10.856886 14.516528 8.491935 9.724589 48 H 7.107953 9.841402 12.363958 6.144546 8.018046 6 7 8 9 10 6 N 0.000000 7 N 5.128771 0.000000 8 N 6.977069 2.255001 0.000000 9 N 7.611966 10.690328 12.759130 0.000000 10 C 3.201977 2.981199 4.423805 10.330231 0.000000 11 C 2.490947 4.471818 5.864108 10.044601 1.558469 12 C 3.546728 2.429837 3.603241 10.344973 1.548969 13 C 4.651247 3.361883 4.202524 11.777006 1.536031 14 C 3.033973 5.406778 6.925942 10.125874 2.553598 15 C 1.297101 4.929671 6.486095 8.868928 2.546650 16 C 5.508869 4.202341 4.384143 12.882455 2.574553 17 C 5.474627 3.648188 4.514184 12.164901 2.548105 18 C 1.379164 6.025073 7.798697 6.864970 4.409801 19 C 6.841740 5.097169 4.855248 14.181147 3.864371 20 C 6.814170 4.638005 4.972149 13.521388 3.842374 21 C 6.045330 2.199915 1.323249 12.291723 3.533651 22 C 2.313953 6.501260 7.981573 7.766926 4.790922 23 C 7.380046 5.253957 5.111445 14.447249 4.328620 24 C 2.457777 6.734965 8.664356 5.389479 5.513604 25 C 6.438960 1.321936 1.355270 11.794905 4.084959 26 C 3.735788 7.970148 9.815279 4.831764 6.816739 27 C 2.840066 6.456579 8.560075 4.832805 5.542920 28 C 4.873356 8.815502 10.740532 3.509202 7.909223 29 C 4.222726 7.469060 9.602395 3.510193 6.836684 30 C 5.068972 8.593121 10.644443 2.595228 7.918890 31 C 6.470232 9.723376 11.790354 1.159907 9.240166 32 H 3.327752 4.961735 5.978090 10.939366 2.141034 33 H 2.958274 2.719632 4.199309 9.358047 2.164170 34 H 3.984463 3.304807 3.917193 10.987668 2.197616 35 H 2.806600 5.333234 7.109628 9.343513 2.828949 36 H 4.067810 5.511705 6.830689 11.088619 2.770944 37 H 3.275225 6.411635 7.883535 10.193988 3.500334 38 H 3.767292 1.994493 4.084705 9.645628 1.934833 39 H 5.244918 3.546454 4.833621 11.460798 2.712246 40 H 7.577525 5.918587 5.380255 15.024165 4.726070 41 H 7.553714 5.223291 5.576278 13.927966 4.711129 42 H 6.370285 3.227705 2.152409 12.887393 3.924277 43 H 3.356420 7.349220 8.728601 7.731820 5.807149 44 H 7.161155 2.101089 2.150113 11.994302 4.924054 45 H 4.090995 8.427721 10.126013 5.633785 7.124794 46 H 2.470221 5.641747 7.811981 5.650901 4.739317 47 H 5.836340 9.796660 11.662107 3.491277 8.897567 48 H 4.855122 7.553040 9.740970 3.492709 7.149221 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910429 3.076893 0.000000 15 C 1.507427 2.898749 3.870191 2.494990 0.000000 16 C 3.168593 3.087739 1.393788 3.843082 4.491972 17 C 3.564822 3.640095 1.394835 3.625704 4.911125 18 C 3.672512 4.406952 5.888877 4.292917 2.217589 19 C 4.448667 4.387791 2.448884 4.865591 5.831361 20 C 4.742546 4.799647 2.438428 4.687725 6.166935 21 C 4.829149 2.528576 3.455772 6.032743 5.411963 22 C 3.915522 4.547903 6.180641 4.770629 2.436396 23 C 5.075024 5.074526 2.792690 5.195457 6.528463 24 C 4.940211 5.517341 7.019190 5.351666 3.585572 25 C 5.612378 3.474717 4.082217 6.531044 6.171329 26 C 6.159807 6.697105 8.324838 6.588091 4.722602 27 C 5.223604 5.702478 7.005798 5.439315 4.124994 28 C 7.353195 7.809755 9.421973 7.673065 5.972285 29 C 6.584909 6.972229 8.273920 6.707070 5.509740 30 C 7.536858 7.930466 9.400808 7.725792 6.302171 31 C 8.917548 9.253779 10.702371 9.039743 7.719359 32 H 1.093468 2.822026 2.633788 2.149959 2.110413 33 H 2.842461 1.091674 3.462273 4.182332 2.623360 34 H 2.745626 1.089025 2.864096 4.224504 3.068250 35 H 2.166967 4.188971 3.543387 1.090504 2.754197 36 H 2.171127 4.245856 2.706126 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224087 2.423409 2.714979 3.778763 3.754290 39 H 3.750649 3.881733 2.129997 3.627290 4.936288 40 H 5.162452 5.067565 3.424270 5.647799 6.474506 41 H 5.623017 5.708155 3.422477 5.388862 7.022413 42 H 4.986645 2.864443 3.751618 6.271707 5.565983 43 H 4.950511 5.418668 7.180143 5.814021 3.496090 44 H 6.467816 4.457815 4.880295 7.254507 7.021404 45 H 6.338989 6.915968 8.606229 6.862059 4.846493 46 H 4.579269 5.054823 6.143967 4.723256 3.723812 47 H 8.289085 8.735990 10.413636 8.629527 6.866355 48 H 7.051656 7.371428 8.509366 7.060987 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795510 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507460 4.150162 6.834355 4.228053 4.783248 22 C 6.653983 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634189 1.386009 1.384998 24 C 7.898623 7.768202 1.475717 9.252270 9.141085 25 C 4.679797 4.176703 7.309254 5.291810 4.839195 26 C 9.122443 9.132789 2.510165 10.487813 10.500067 27 C 8.070569 7.526648 2.483628 9.377297 8.904951 28 C 10.311113 10.121033 3.780564 11.669249 11.501252 29 C 9.388977 8.691884 3.763270 10.677531 10.058598 30 C 10.432030 9.925707 4.269777 11.757003 11.303134 31 C 11.779566 11.144966 5.705075 13.089550 12.511965 32 H 2.752654 3.847529 4.310249 3.981529 4.817564 33 H 4.137884 4.472835 3.614592 5.461303 5.724955 34 H 2.924116 4.162144 4.691548 4.203938 5.160138 35 H 4.569080 3.833386 4.108220 5.591191 4.990708 36 H 3.382831 3.002411 5.356054 4.169251 3.852649 37 H 4.562535 4.628510 4.322247 5.530370 5.582843 38 H 3.997689 2.875660 4.910850 5.046242 4.189729 39 H 3.350407 1.082991 6.585583 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900944 3.399592 1.083106 42 H 3.408179 4.635786 7.084779 4.055944 5.149458 43 H 7.571038 8.316342 2.212137 8.915889 9.573274 44 H 5.564331 4.715883 8.036216 6.059580 5.269565 45 H 9.261012 9.534275 2.740454 10.626893 10.874319 46 H 7.292833 6.555284 2.672249 8.557454 7.925284 47 H 11.250932 11.156311 4.655166 12.616698 12.534237 48 H 9.713938 8.762335 4.630496 10.948687 10.096798 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.794007 8.842631 0.000000 24 C 7.836915 2.538235 9.782023 0.000000 25 C 2.090758 7.714254 5.337651 8.011801 0.000000 26 C 8.962195 3.032470 11.089388 1.400410 9.214436 27 C 7.904798 3.763394 9.719276 1.400180 7.717754 28 C 9.991571 4.412566 12.187470 2.421603 10.032134 29 C 9.051595 4.946520 10.949360 2.421763 8.671709 30 C 10.032897 5.208665 12.125531 2.794252 9.787068 31 C 11.264324 6.620028 13.397111 4.229573 10.866861 32 H 4.832399 4.221650 4.844488 5.693784 5.970315 33 H 3.239831 3.839529 6.111257 4.610104 3.884120 34 H 2.644985 4.512836 5.148847 5.949080 4.135965 35 H 6.342229 4.879194 5.738601 4.915901 6.512687 36 H 6.020583 5.792044 4.340020 6.411941 6.495226 37 H 6.910549 4.657968 5.956822 5.393553 7.551831 38 H 3.706198 5.655077 5.089514 5.584810 3.186871 39 H 4.601357 7.259731 3.369525 7.387654 4.190757 40 H 4.716426 8.514384 2.161245 9.971976 6.020259 41 H 5.589529 9.419018 2.144021 9.810777 5.315676 42 H 1.080335 6.930127 4.875697 8.206679 3.150129 43 H 7.622427 1.079864 9.812704 2.942943 8.518568 44 H 3.134926 8.552268 5.900719 8.602957 1.080376 45 H 9.178646 2.745578 11.343457 2.162023 9.655666 46 H 7.215276 4.024586 8.804380 2.146265 6.909356 47 H 10.891855 5.076196 13.183337 3.404404 10.994657 48 H 9.318808 5.884795 11.090354 3.404816 8.700783 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804435 6.147609 8.073924 7.526061 8.390386 33 H 5.750876 4.818738 6.824232 6.056653 6.956134 34 H 7.015390 6.353382 8.221936 7.662993 8.508015 35 H 6.210144 4.757948 7.160894 5.938385 7.045207 36 H 7.669191 6.419501 8.737471 7.657867 8.733886 37 H 6.493502 5.652951 7.607493 6.899599 7.785986 38 H 6.944174 5.172084 7.784637 6.247488 7.483215 39 H 8.780652 6.968216 9.661181 8.040827 9.333624 40 H 11.149553 10.204531 12.379708 11.531999 12.556103 41 H 11.192494 9.447377 12.120996 10.522466 11.817598 42 H 9.263677 8.440770 10.375408 9.645339 10.549572 43 H 2.930444 4.299414 4.259049 5.300297 5.283870 44 H 9.809210 8.158466 10.519566 8.993197 10.147645 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270162 3.313884 0.000000 34 H 9.872116 2.594751 1.778499 0.000000 35 H 8.294543 3.058488 4.278968 4.728822 0.000000 36 H 10.021395 2.493458 4.742650 4.532193 1.775994 37 H 9.104916 2.475120 4.897097 4.856677 1.774472 38 H 8.649752 4.034890 2.569637 3.478566 3.478435 39 H 10.483959 4.302094 4.508543 4.618774 3.515515 40 H 13.915339 4.512837 6.141360 4.679014 6.467934 41 H 12.962919 5.792879 6.572443 6.160348 5.545472 42 H 11.829340 4.755467 3.633465 2.541231 6.740821 43 H 6.623977 5.157244 4.670334 5.287187 5.937301 44 H 11.132144 6.907459 4.774197 5.187606 7.119976 45 H 4.583851 6.829565 6.007268 7.069165 6.643104 46 H 4.598123 5.586616 4.273101 5.818232 3.955006 47 H 2.675286 8.948475 7.739518 9.080416 8.161414 48 H 2.675750 8.057726 6.506923 8.166056 6.183216 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977573 4.813986 0.000000 39 H 3.143437 4.684438 2.397749 0.000000 40 H 4.979168 6.186101 6.023259 4.948233 0.000000 41 H 4.515209 6.282275 4.737422 2.494679 4.297680 42 H 6.246856 7.042605 4.523128 5.258060 4.312490 43 H 6.830864 5.624803 6.643527 8.317701 9.353746 44 H 7.182728 8.308135 3.710953 4.566109 6.818794 45 H 7.950124 6.656923 7.497091 9.292694 11.200917 46 H 5.626339 5.096716 4.213123 5.940943 9.436953 47 H 9.706078 8.494150 8.831150 10.722203 13.289949 48 H 7.927371 7.346609 6.302275 8.005908 11.860410 41 42 43 44 45 41 H 0.000000 42 H 6.046269 0.000000 43 H 10.462231 7.600860 0.000000 44 H 5.546853 4.165933 9.359552 0.000000 45 H 11.636224 9.358119 2.296367 10.332103 0.000000 46 H 8.423863 7.820437 4.765315 7.320192 4.294493 47 H 13.174206 11.229130 4.716387 11.492227 2.455403 48 H 10.457911 10.006246 6.316235 8.899020 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627589 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2699999505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2278718756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2464 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2732 1899. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000478 -0.000003096 -0.000002074 2 9 0.000000333 -0.000002127 -0.000000406 3 9 -0.000000278 0.000001740 0.000000296 4 8 -0.000000262 0.000001497 0.000000537 5 7 0.000000163 -0.000000681 0.000002892 6 7 0.000000020 -0.000000399 -0.000001459 7 7 -0.000000008 0.000000555 0.000003870 8 7 0.000000059 -0.000000708 0.000005070 9 7 -0.000000291 0.000001735 -0.000000358 10 6 -0.000000042 0.000000180 0.000000137 11 6 0.000000049 -0.000000377 -0.000001635 12 6 0.000000171 -0.000001127 0.000001335 13 6 -0.000000082 0.000000592 0.000000154 14 6 -0.000000212 0.000001043 -0.000002797 15 6 0.000000159 -0.000001141 -0.000001684 16 6 0.000000110 -0.000000526 -0.000000120 17 6 -0.000000321 0.000002178 0.000000513 18 6 0.000000204 -0.000001375 -0.000001569 19 6 0.000000058 -0.000000245 -0.000000030 20 6 -0.000000397 0.000002607 0.000000513 21 6 0.000000349 -0.000001711 0.000003753 22 6 0.000000437 -0.000002894 -0.000001901 23 6 -0.000000243 0.000001413 0.000000253 24 6 0.000000092 -0.000000691 -0.000001320 25 6 0.000000130 0.000000502 0.000004930 26 6 0.000000221 -0.000001546 -0.000001736 27 6 -0.000000150 0.000000838 -0.000000669 28 6 0.000000126 -0.000000934 -0.000001460 29 6 -0.000000259 0.000001460 -0.000000460 30 6 -0.000000130 0.000000565 -0.000000822 31 6 -0.000000170 0.000001334 -0.000000594 32 1 0.000000167 -0.000001269 -0.000002001 33 1 0.000000225 -0.000001349 0.000001461 34 1 0.000000397 -0.000002329 0.000000945 35 1 -0.000000358 0.000001972 -0.000002464 36 1 -0.000000299 0.000001573 -0.000002795 37 1 -0.000000164 0.000000637 -0.000004031 38 1 -0.000000245 0.000001595 0.000001745 39 1 -0.000000486 0.000003094 0.000000670 40 1 0.000000174 -0.000001136 -0.000000263 41 1 -0.000000601 0.000003814 0.000000767 42 1 0.000000449 -0.000002619 0.000003328 43 1 0.000000597 -0.000003935 -0.000002050 44 1 -0.000000138 0.000001484 0.000005915 45 1 0.000000402 -0.000002723 -0.000002271 46 1 -0.000000247 0.000001497 -0.000000372 47 1 0.000000229 -0.000001606 -0.000001819 48 1 -0.000000416 0.000002638 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000077 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= -3.32D-11 DEPred=-2.49D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.76248179D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87534 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.043721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761007 -1.705509 2.595691 2 9 0 -3.549863 -0.990165 1.769160 3 9 0 -6.992500 -0.954793 -1.395908 4 8 0 -0.814896 0.233619 -1.268197 5 7 0 -2.115235 2.018410 0.699908 6 7 0 1.554685 -1.054352 0.250364 7 7 0 -1.846385 2.725124 -0.422537 8 7 0 -3.654834 3.571689 0.625254 9 7 0 8.629498 0.996558 -1.668699 10 6 0 -1.513367 -0.223570 -0.136416 11 6 0 -0.879277 -1.582866 0.286749 12 6 0 -1.363365 0.816530 1.001564 13 6 0 -2.998600 -0.432829 -0.467603 14 6 0 -0.818245 -2.562397 -0.889776 15 6 0 0.488382 -1.411223 0.896980 16 6 0 -3.943181 -0.800852 0.488939 17 6 0 -3.470803 -0.251702 -1.767519 18 6 0 2.657456 -0.985955 1.075780 19 6 0 -5.286567 -0.982347 0.210829 20 6 0 -4.810217 -0.423482 -2.099744 21 6 0 -3.199301 2.529225 1.301083 22 6 0 2.415496 -1.303166 2.383783 23 6 0 -5.696054 -0.785869 -1.098651 24 6 0 3.952198 -0.574300 0.499654 25 6 0 -2.796622 3.644124 -0.421159 26 6 0 5.150549 -0.725498 1.208345 27 6 0 3.987700 -0.017271 -0.784465 28 6 0 6.355419 -0.321157 0.656531 29 6 0 5.187305 0.388560 -1.347599 30 6 0 6.376840 0.239156 -0.626068 31 6 0 7.622650 0.657797 -1.202993 32 1 0 -1.531806 -1.999881 1.058744 33 1 0 -0.308663 1.079701 1.102053 34 1 0 -1.729331 0.428589 1.951062 35 1 0 -0.158115 -2.178116 -1.668078 36 1 0 -1.813806 -2.713990 -1.313565 37 1 0 -0.436512 -3.528266 -0.550787 38 1 0 -1.009720 1.181090 -1.368021 39 1 0 -2.757252 0.025075 -2.533750 40 1 0 -5.983809 -1.264723 0.989142 41 1 0 -5.164371 -0.280461 -3.113273 42 1 0 -3.607966 2.119670 2.213432 43 1 0 3.100206 -1.310060 3.218787 44 1 0 -2.865144 4.390461 -1.199298 45 1 0 5.151560 -1.173583 2.195749 46 1 0 3.060969 0.095197 -1.334449 47 1 0 7.278864 -0.442941 1.210996 48 1 0 5.206624 0.821565 -2.341252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447300 0.000000 3 F 8.752903 4.676608 0.000000 4 O 4.601448 4.266524 6.292172 0.000000 5 N 5.072902 3.500425 6.084414 2.958006 0.000000 6 N 2.560173 5.326093 8.704855 3.095127 4.807522 7 N 5.961434 4.637752 6.400917 2.826076 1.353370 8 N 7.157590 4.704259 5.976132 4.774214 2.188291 9 N 9.348761 12.810261 15.745762 9.483621 11.050057 10 C 3.851407 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111409 6.371602 2.391991 3.829814 12 C 3.662633 2.938388 6.369664 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419436 2.855168 14 C 3.921324 4.123541 6.400155 2.821510 5.019270 15 C 1.745436 4.152759 7.837682 3.015300 4.310457 16 C 5.233182 1.352592 3.588132 3.734143 3.366620 17 C 6.249750 3.613817 3.610372 2.745669 3.616513 18 C 2.534640 6.245926 9.961519 4.363349 5.652085 19 C 6.540924 2.333366 2.343623 4.864353 4.393300 20 C 7.397922 4.108289 2.353728 4.133502 4.589533 21 C 5.940793 3.567645 5.813820 4.190035 1.340725 22 C 1.715843 6.005101 10.144842 5.112153 5.864796 23 C 7.495835 3.587786 1.340772 4.989369 4.890916 24 C 3.982047 7.620073 11.114151 5.148128 6.601212 25 C 7.097654 5.180879 6.301236 4.034384 2.089026 26 C 4.706722 8.722484 12.421286 6.529908 7.783261 27 C 4.968616 8.017629 11.037101 4.833412 6.602513 28 C 6.080643 9.990002 13.519651 7.444849 8.787915 29 C 6.287032 9.378335 12.253758 6.004726 7.757305 30 C 6.760105 10.285318 13.444606 7.220348 8.777203 31 C 8.191298 11.677950 14.705111 8.448454 10.014925 32 H 2.775942 2.365750 6.077558 3.304109 4.076249 33 H 3.336546 3.903172 7.419748 2.567141 2.075234 34 H 3.342410 2.315230 6.388811 3.352288 2.059572 35 H 4.387239 4.972905 6.948339 2.531349 5.200817 36 H 4.788422 3.935563 5.469956 3.112600 5.151751 37 H 3.828423 4.638649 7.093516 3.848328 5.928572 38 H 5.213342 4.583512 6.352672 0.972432 2.489899 39 H 6.456333 4.491545 4.493567 2.327630 3.852546 40 H 6.947506 2.570584 2.608060 5.835946 5.082173 41 H 8.350637 5.191191 2.597329 4.752527 5.396516 42 H 5.819454 3.141947 5.825353 4.845635 2.128205 43 H 2.452851 6.813748 11.103348 6.151748 6.680141 44 H 8.044362 6.183180 6.756143 4.635471 3.129852 45 H 4.440703 8.713804 12.665941 7.041146 8.076674 46 H 4.896771 7.383326 10.108338 3.878902 5.884764 47 H 6.781881 10.856903 14.516535 8.491943 9.724637 48 H 7.107955 9.841439 12.363970 6.144577 8.018149 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611966 10.690415 12.759246 0.000000 10 C 3.201990 2.981201 4.423801 10.330262 0.000000 11 C 2.490948 4.471818 5.864106 10.044601 1.558469 12 C 3.546761 2.429836 3.603241 10.345048 1.548969 13 C 4.651255 3.361889 4.202517 11.777031 1.536031 14 C 3.033961 5.406779 6.925935 10.125845 2.553597 15 C 1.297101 4.929669 6.486100 8.868929 2.546651 16 C 5.508875 4.202362 4.384158 12.882482 2.574552 17 C 5.474634 3.648178 4.514150 12.164917 2.548105 18 C 1.379164 6.025084 7.798724 6.864970 4.409809 19 C 6.841745 5.097190 4.855260 14.181169 3.864370 20 C 6.814175 4.638000 4.972114 13.521400 3.842375 21 C 6.045363 2.199915 1.323249 12.291833 3.533646 22 C 2.313953 6.501245 7.981576 7.766927 4.790918 23 C 7.380050 5.253966 5.111433 14.447265 4.328620 24 C 2.457777 6.734998 8.664407 5.389479 5.513620 25 C 6.438983 1.321936 1.355270 11.795007 4.084957 26 C 3.735788 7.970172 9.815324 4.831764 6.816751 27 C 2.840065 6.456645 8.560156 4.832806 5.542947 28 C 4.873356 8.815544 10.740597 3.509202 7.909241 29 C 4.222726 7.469141 9.602494 3.510194 6.836715 30 C 5.068972 8.593188 10.644533 2.595228 7.918917 31 C 6.470233 9.723455 11.790459 1.159907 9.240195 32 H 3.327751 4.961736 5.978090 10.939364 2.141034 33 H 2.958314 2.719629 4.199310 9.358136 2.164170 34 H 3.984501 3.304807 3.917194 10.987748 2.197616 35 H 2.806590 5.333234 7.109619 9.343484 2.828948 36 H 4.067801 5.511710 6.830678 11.088593 2.770945 37 H 3.275203 6.411636 7.883530 10.193934 3.500334 38 H 3.767299 1.994489 4.084696 9.645671 1.934833 39 H 5.244927 3.546429 4.833573 11.460811 2.712247 40 H 7.577528 5.918614 5.380281 15.024189 4.726069 41 H 7.553719 5.223278 5.576231 13.927972 4.711130 42 H 6.370323 3.227705 2.152409 12.887508 3.924271 43 H 3.356420 7.349198 8.728600 7.731822 5.807143 44 H 7.161172 2.101088 2.150113 11.994403 4.924052 45 H 4.090996 8.427726 10.126037 5.633784 7.124799 46 H 2.470221 5.641828 7.812071 5.650902 4.739351 47 H 5.836340 9.796695 11.662166 3.491276 8.897583 48 H 4.855121 7.553141 9.741088 3.492710 7.149258 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898756 3.870192 2.494990 0.000000 16 C 3.168586 3.087743 1.393788 3.843061 4.491971 17 C 3.564831 3.640087 1.394835 3.625714 4.911129 18 C 3.672513 4.406978 5.888883 4.292910 2.217589 19 C 4.448662 4.387794 2.448884 4.865571 5.831361 20 C 4.742553 4.799639 2.438428 4.687731 6.166940 21 C 4.829148 2.528576 3.455762 6.032736 5.411972 22 C 3.915522 4.547904 6.180641 4.770633 2.436396 23 C 5.075025 5.074523 2.792690 5.195450 6.528466 24 C 4.940211 5.517385 7.019202 5.351652 3.585573 25 C 5.612376 3.474717 4.082217 6.531040 6.171328 26 C 6.159807 6.697140 8.324848 6.588082 4.722602 27 C 5.223605 5.702545 7.005817 5.439289 4.124995 28 C 7.353195 7.809802 9.421987 7.673050 5.972285 29 C 6.584910 6.972303 8.273942 6.707040 5.509740 30 C 7.536858 7.930531 9.400827 7.725768 6.302171 31 C 8.917548 9.253850 10.702393 9.039717 7.719360 32 H 1.093467 2.822022 2.633794 2.149959 2.110413 33 H 2.842460 1.091674 3.462272 4.182336 2.623364 34 H 2.745629 1.089025 2.864092 4.224505 3.068265 35 H 2.166967 4.188975 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447286 37 H 2.163814 4.705964 4.019073 1.092491 2.726413 38 H 3.224086 2.423407 2.714983 3.778767 3.754282 39 H 3.750664 3.881722 2.129998 3.627315 4.936295 40 H 5.162443 5.067571 3.424270 5.647773 6.474505 41 H 5.623027 5.708145 3.422477 5.388875 7.022419 42 H 4.986645 2.864444 3.751603 6.271698 5.565997 43 H 4.950511 5.418665 7.180142 5.814026 3.496090 44 H 6.467815 4.457815 4.880298 7.254504 7.021400 45 H 6.338989 6.915986 8.606234 6.862058 4.846493 46 H 4.579270 5.054899 6.143990 4.723224 3.723813 47 H 8.289085 8.736032 10.413648 8.629515 6.866355 48 H 7.051657 7.371513 8.509393 7.060951 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629257 6.795515 0.000000 19 C 1.383825 2.782930 7.990973 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507470 4.150131 6.834387 4.228058 4.783216 22 C 6.653986 7.279244 1.367493 8.009147 8.549082 23 C 2.365001 2.384211 8.634194 1.386008 1.384998 24 C 7.898636 7.768210 1.475717 9.252281 9.141091 25 C 4.679817 4.176681 7.309270 5.291831 4.839177 26 C 9.122453 9.132795 2.510165 10.487822 10.500073 27 C 8.070590 7.526660 2.483628 9.377313 8.904960 28 C 10.311128 10.121041 3.780564 11.669262 11.501259 29 C 9.389002 8.691898 3.763270 10.677550 10.058608 30 C 10.432051 9.925720 4.269778 11.757020 11.303144 31 C 11.779590 11.144980 5.705076 13.089570 12.511975 32 H 2.752649 3.847544 4.310249 3.981528 4.817578 33 H 4.137887 4.472829 3.614621 5.461305 5.724950 34 H 2.924117 4.162135 4.691583 4.203936 5.160128 35 H 4.569060 3.833387 4.108216 5.591169 4.990705 36 H 3.382803 3.002427 5.356049 4.169224 3.852659 37 H 4.562516 4.628523 4.322233 5.530352 5.582853 38 H 3.997698 2.875661 4.910847 5.046251 4.189732 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646194 1.082430 3.409725 41 H 3.839015 2.163343 8.900947 3.399592 1.083106 42 H 3.408180 4.635752 7.084820 4.055938 5.149420 43 H 7.571041 8.316341 2.212137 8.915894 9.573275 44 H 5.564353 4.715864 8.036226 6.059605 5.269550 45 H 9.261017 9.534279 2.740454 10.626898 10.874323 46 H 7.292857 6.555298 2.672250 8.557473 7.925293 47 H 11.250945 11.156319 4.655166 12.616709 12.534244 48 H 9.713967 8.762351 4.630497 10.948711 10.096810 21 22 23 24 25 21 C 0.000000 22 C 6.883706 0.000000 23 C 4.793991 8.842635 0.000000 24 C 7.836970 2.538235 9.782030 0.000000 25 C 2.090758 7.714244 5.337653 8.011840 0.000000 26 C 8.962244 3.032469 11.089395 1.400410 9.214467 27 C 7.904881 3.763395 9.719287 1.400180 7.717826 28 C 9.991637 4.412566 12.187479 2.421604 10.032185 29 C 9.051692 4.946521 10.949373 2.421763 8.671798 30 C 10.032986 5.208666 12.125543 2.794253 9.787145 31 C 11.264425 6.620030 13.397125 4.229573 10.866953 32 H 4.832397 4.221651 4.844496 5.693783 5.970315 33 H 3.239833 3.839522 6.111254 4.610157 3.884119 34 H 2.644987 4.512851 5.148840 5.949130 4.135965 35 H 6.342222 4.879199 5.738586 4.915888 6.512680 36 H 6.020571 5.792047 4.340010 6.411930 6.495223 37 H 6.910544 4.657974 5.956818 5.393526 7.551828 38 H 3.706191 5.655057 5.089521 5.584822 3.186864 39 H 4.601317 7.259730 3.369525 7.387660 4.190716 40 H 4.716442 8.514390 2.161245 9.971987 6.020290 41 H 5.589487 9.419020 2.144021 9.810781 5.315645 42 H 1.080335 6.930147 4.875671 8.206741 3.150129 43 H 7.622433 1.079864 9.812708 2.942943 8.518552 44 H 3.134926 8.552252 5.900727 8.602990 1.080376 45 H 9.178676 2.745577 11.343461 2.162023 9.655677 46 H 7.215366 4.024587 8.804393 2.146265 6.909440 47 H 10.891916 5.076196 13.183345 3.404404 10.994702 48 H 9.318921 5.884797 11.090369 3.404816 8.700893 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804432 6.147609 8.073922 7.526061 8.390384 33 H 5.750916 4.818821 6.824287 6.056743 6.956211 34 H 7.015433 6.353451 8.221991 7.663069 8.508084 35 H 6.210138 4.757920 7.160882 5.938354 7.045184 36 H 7.669184 6.419479 8.737458 7.657842 8.733866 37 H 6.493482 5.652905 7.607463 6.899548 7.785942 38 H 6.944181 5.172118 7.784653 6.247530 7.483248 39 H 8.780658 6.968226 9.661188 8.040838 9.333634 40 H 11.149563 10.204548 12.379722 11.532021 12.556122 41 H 11.192498 9.447382 12.121000 10.522471 11.817603 42 H 9.263734 8.440856 10.375483 9.645439 10.549666 43 H 2.930444 4.299415 4.259049 5.300300 5.283872 44 H 9.809235 8.158532 10.519612 8.993283 10.147718 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270247 3.313876 0.000000 34 H 9.872191 2.594748 1.778499 0.000000 35 H 8.294516 3.058488 4.278979 4.728827 0.000000 36 H 10.021371 2.493456 4.742653 4.532188 1.775994 37 H 9.104866 2.475120 4.897100 4.856680 1.774472 38 H 8.649791 4.034890 2.569635 3.478564 3.478438 39 H 10.483970 4.302113 4.508535 4.618764 3.515531 40 H 13.915361 4.512830 6.141364 4.679015 6.467907 41 H 12.962924 5.792897 6.572436 6.160336 5.545474 42 H 11.829446 4.755465 3.633470 2.541232 6.740813 43 H 6.623980 5.157245 4.670322 5.287197 5.937308 44 H 11.132233 6.907460 4.774195 5.187606 7.119969 45 H 4.583851 6.829562 6.007286 7.069193 6.643108 46 H 4.598123 5.586618 4.273197 5.818308 3.954966 47 H 2.675286 8.948472 7.739566 9.080465 8.161406 48 H 2.675750 8.057727 6.507025 8.166142 6.183176 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977583 4.813988 0.000000 39 H 3.143472 4.684465 2.397742 0.000000 40 H 4.979132 6.186074 6.023270 4.948233 0.000000 41 H 4.515229 6.282294 4.737422 2.494678 4.297680 42 H 6.246838 7.042600 4.523121 5.258021 4.312497 43 H 6.830868 5.624811 6.643502 8.317697 9.353753 44 H 7.182728 8.308132 3.710946 4.566070 6.818830 45 H 7.950123 6.656916 7.497086 9.292699 11.200922 46 H 5.626313 5.096664 4.213169 5.940955 9.436974 47 H 9.706067 8.494124 8.831162 10.722211 13.289961 48 H 7.927341 7.346549 6.302330 8.005921 11.860435 41 42 43 44 45 41 H 0.000000 42 H 6.046223 0.000000 43 H 10.462231 7.600879 0.000000 44 H 5.546824 4.165933 9.359530 0.000000 45 H 11.636228 9.358158 2.296363 10.332108 0.000000 46 H 8.423868 7.820528 4.765317 7.320271 4.294493 47 H 13.174210 11.229200 4.716387 11.492266 2.455402 48 H 10.457916 10.006360 6.316238 8.899130 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833536 0.0627585 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2686954524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2265673917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1627 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 2.22D-15 for 3611 233. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000441 -0.000003154 -0.000002018 2 9 0.000000299 -0.000002071 -0.000000382 3 9 -0.000000217 0.000001766 0.000000320 4 8 -0.000000240 0.000001415 0.000000615 5 7 0.000000131 -0.000000992 0.000002814 6 7 0.000000093 -0.000000350 -0.000001479 7 7 -0.000000023 0.000000498 0.000003726 8 7 0.000000202 -0.000000821 0.000005114 9 7 -0.000000304 0.000001873 -0.000000372 10 6 0.000000013 0.000000136 0.000000031 11 6 0.000000019 -0.000000405 -0.000001585 12 6 0.000000286 -0.000001169 0.000001372 13 6 -0.000000130 0.000000610 0.000000042 14 6 -0.000000227 0.000001017 -0.000002873 15 6 0.000000168 -0.000001034 -0.000001643 16 6 0.000000040 -0.000000521 -0.000000083 17 6 -0.000000285 0.000002156 0.000000570 18 6 0.000000099 -0.000001403 -0.000001589 19 6 0.000000159 -0.000000150 0.000000047 20 6 -0.000000377 0.000002547 0.000000526 21 6 0.000000344 -0.000001315 0.000003752 22 6 0.000000450 -0.000002967 -0.000001913 23 6 -0.000000339 0.000001427 0.000000199 24 6 0.000000112 -0.000000689 -0.000001314 25 6 -0.000000057 0.000000585 0.000005095 26 6 0.000000274 -0.000001609 -0.000001743 27 6 -0.000000104 0.000000909 -0.000000814 28 6 0.000000113 -0.000000902 -0.000001484 29 6 -0.000000256 0.000001442 -0.000000382 30 6 -0.000000089 0.000000662 -0.000000895 31 6 -0.000000316 0.000001137 -0.000000476 32 1 0.000000197 -0.000001227 -0.000002001 33 1 0.000000272 -0.000001319 0.000001524 34 1 0.000000351 -0.000002368 0.000000928 35 1 -0.000000348 0.000001974 -0.000002474 36 1 -0.000000277 0.000001582 -0.000002781 37 1 -0.000000172 0.000000639 -0.000004033 38 1 -0.000000280 0.000001660 0.000001734 39 1 -0.000000483 0.000002996 0.000000639 40 1 0.000000141 -0.000001091 -0.000000254 41 1 -0.000000606 0.000003788 0.000000738 42 1 0.000000485 -0.000002586 0.000003296 43 1 0.000000615 -0.000003937 -0.000002059 44 1 -0.000000143 0.000001448 0.000005926 45 1 0.000000404 -0.000002773 -0.000002283 46 1 -0.000000233 0.000001504 -0.000000362 47 1 0.000000236 -0.000001620 -0.000001809 48 1 -0.000000441 0.000002701 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005926 RMS 0.000001627 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 0.000000044 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= 5.68D-11 DEPred=-4.04D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.79147561D-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= 3.08488911D-03 Quartic linear search produced a step of -0.84461. Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 -0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 -0.00000 0.00000 2.49810 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 -0.00000 2.94508 R17 2.92713 0.00000 -0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 -0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R49 2.64421 -0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 -0.00000 -0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 0.00000 -0.00000 1.56167 A2 1.87534 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-3.13998 D119 3.13358 0.00000 -0.00000 0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 -0.00000 0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 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 0.000035 0.000004 NO Predicted change in Energy=-6.368535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705574 2.595677 2 9 0 -3.549860 -0.990103 1.769174 3 9 0 -6.992508 -0.954772 -1.395883 4 8 0 -0.814896 0.233593 -1.268221 5 7 0 -2.115205 2.018407 0.699890 6 7 0 1.554675 -1.054357 0.250365 7 7 0 -1.846370 2.725112 -0.422565 8 7 0 -3.654791 3.571701 0.625258 9 7 0 8.629472 0.996634 -1.668670 10 6 0 -1.513361 -0.223581 -0.136430 11 6 0 -0.879284 -1.582880 0.286742 12 6 0 -1.363337 0.816525 1.001541 13 6 0 -2.998599 -0.432828 -0.467604 14 6 0 -0.818260 -2.562420 -0.889777 15 6 0 0.488376 -1.411248 0.896975 16 6 0 -3.943181 -0.800815 0.488950 17 6 0 -3.470803 -0.251732 -1.767524 18 6 0 2.657448 -0.985976 1.075779 19 6 0 -5.286570 -0.982302 0.210849 20 6 0 -4.810221 -0.423505 -2.099741 21 6 0 -3.199254 2.529236 1.301084 22 6 0 2.415493 -1.303221 2.383774 23 6 0 -5.696059 -0.785854 -1.098634 24 6 0 3.952187 -0.574301 0.499659 25 6 0 -2.796599 3.644122 -0.421173 26 6 0 5.150540 -0.725502 1.208346 27 6 0 3.987683 -0.017249 -0.784450 28 6 0 6.355406 -0.321142 0.656538 29 6 0 5.187285 0.388601 -1.347579 30 6 0 6.376821 0.239193 -0.626051 31 6 0 7.622627 0.657855 -1.202970 32 1 0 -1.531819 -1.999883 1.058738 33 1 0 -0.308633 1.079690 1.102015 34 1 0 -1.729293 0.428591 1.951046 35 1 0 -0.158118 -2.178153 -1.668077 36 1 0 -1.813821 -2.714000 -1.313572 37 1 0 -0.436543 -3.528293 -0.550780 38 1 0 -1.009721 1.181063 -1.368055 39 1 0 -2.757252 0.025017 -2.533764 40 1 0 -5.983813 -1.264649 0.989172 41 1 0 -5.164377 -0.280508 -3.113272 42 1 0 -3.607906 2.119690 2.213443 43 1 0 3.100205 -1.310133 3.218777 44 1 0 -2.865128 4.390455 -1.199314 45 1 0 5.151555 -1.173605 2.195742 46 1 0 3.060951 0.095222 -1.334432 47 1 0 7.278853 -0.442928 1.211000 48 1 0 5.206599 0.821623 -2.341225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447311 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601472 4.266524 6.292170 0.000000 5 N 5.072932 3.500390 6.084417 2.958010 0.000000 6 N 2.560173 5.326085 8.704848 3.095122 4.807491 7 N 5.961475 4.637717 6.400908 2.826083 1.353369 8 N 7.157615 4.704212 5.976145 4.774226 2.188291 9 N 9.348761 12.810231 15.745750 9.483600 11.049986 10 C 3.851424 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111425 6.371597 2.391993 3.829812 12 C 3.662661 2.938374 6.369670 2.406744 1.449420 13 C 5.013802 2.370152 4.133453 2.419435 2.855167 14 C 3.921308 4.123571 6.400157 2.821510 5.019271 15 C 1.745436 4.152763 7.837677 3.015309 4.310454 16 C 5.233189 1.352592 3.588132 3.734142 3.366600 17 C 6.249752 3.613817 3.610372 2.745667 3.616532 18 C 2.534641 6.245917 9.961513 4.363353 5.652064 19 C 6.540925 2.333366 2.343623 4.864352 4.393286 20 C 7.397920 4.108290 2.353728 4.133501 4.589550 21 C 5.940813 3.567602 5.813838 4.190044 1.340725 22 C 1.715843 6.005099 10.144837 5.112170 5.864802 23 C 7.495833 3.587786 1.340772 4.989368 4.890918 24 C 3.982048 7.620057 11.114143 5.148123 6.601172 25 C 7.097689 5.180836 6.301233 4.034395 2.089025 26 C 4.706722 8.722471 12.421279 6.529905 7.783226 27 C 4.968616 8.017605 11.037092 4.833396 6.602454 28 C 6.080643 9.989983 13.519642 7.444841 8.787868 29 C 6.287033 9.378308 12.253748 6.004706 7.757239 30 C 6.760106 10.285294 13.444596 7.220332 8.777143 31 C 8.191298 11.677923 14.705100 8.448435 10.014857 32 H 2.775941 2.365769 6.077544 3.304109 4.076244 33 H 3.336593 3.903165 7.419752 2.567139 2.075235 34 H 3.342425 2.315218 6.388822 3.352287 2.059571 35 H 4.387222 4.972933 6.948355 2.531355 5.200824 36 H 4.788411 3.935603 5.469960 3.112590 5.151751 37 H 3.828396 4.638678 7.093510 3.848332 5.928571 38 H 5.213379 4.583500 6.352661 0.972432 2.489906 39 H 6.456335 4.491545 4.493568 2.327628 3.852576 40 H 6.947507 2.570584 2.608060 5.835945 5.082151 41 H 8.350633 5.191191 2.597330 4.752525 5.396541 42 H 5.819462 3.141903 5.825382 4.845642 2.128205 43 H 2.452851 6.813746 11.103343 6.151768 6.680155 44 H 8.044400 6.183137 6.756134 4.635483 3.129851 45 H 4.440704 8.713796 12.665935 7.041148 8.076652 46 H 4.896771 7.383300 10.108328 3.878881 5.884700 47 H 6.781882 10.856886 14.516527 8.491936 9.724594 48 H 7.107955 9.841407 12.363958 6.144551 8.018073 6 7 8 9 10 6 N 0.000000 7 N 5.128775 0.000000 8 N 6.977069 2.255001 0.000000 9 N 7.611965 10.690354 12.759161 0.000000 10 C 3.201975 2.981201 4.423805 10.330234 0.000000 11 C 2.490947 4.471820 5.864106 10.044599 1.558469 12 C 3.546725 2.429836 3.603241 10.344984 1.548969 13 C 4.651245 3.361881 4.202521 11.777009 1.536031 14 C 3.033974 5.406783 6.925943 10.125867 2.553599 15 C 1.297101 4.929675 6.486096 8.868927 2.546651 16 C 5.508868 4.202337 4.384135 12.882458 2.574553 17 C 5.474625 3.648191 4.514188 12.164902 2.548105 18 C 1.379164 6.025080 7.798702 6.864970 4.409801 19 C 6.841738 5.097166 4.855242 14.181149 3.864371 20 C 6.814167 4.638008 4.972153 13.521389 3.842374 21 C 6.045328 2.199915 1.323249 12.291748 3.533650 22 C 2.313953 6.501268 7.981578 7.766928 4.790924 23 C 7.380043 5.253957 5.111445 14.447250 4.328620 24 C 2.457776 6.734975 8.664365 5.389479 5.513604 25 C 6.438963 1.321936 1.355270 11.794936 4.084960 26 C 3.735788 7.970154 9.815284 4.831764 6.816738 27 C 2.840064 6.456600 8.560096 4.832805 5.542923 28 C 4.873356 8.815513 10.740543 3.509202 7.909224 29 C 4.222725 7.469085 9.602422 3.510193 6.836688 30 C 5.068971 8.593141 10.644464 2.595228 7.918893 31 C 6.470231 9.723400 11.790381 1.159907 9.240169 32 H 3.327752 4.961732 5.978082 10.939365 2.141032 33 H 2.958273 2.719631 4.199308 9.358061 2.164170 34 H 3.984458 3.304806 3.917192 10.987677 2.197615 35 H 2.806599 5.333245 7.109636 9.343501 2.828953 36 H 4.067810 5.511706 6.830686 11.088609 2.770944 37 H 3.275232 6.411640 7.883533 10.193982 3.500335 38 H 3.767295 1.994498 4.084708 9.645643 1.934832 39 H 5.244916 3.546461 4.833628 11.460799 2.712246 40 H 7.577523 5.918583 5.380247 15.024167 4.726070 41 H 7.553711 5.223296 5.576286 13.927965 4.711129 42 H 6.370282 3.227705 2.152409 12.887415 3.924275 43 H 3.356420 7.349230 8.728609 7.731824 5.807151 44 H 7.161159 2.101088 2.150113 11.994338 4.924055 45 H 4.090997 8.427720 10.126010 5.633784 7.124793 46 H 2.470218 5.641775 7.812009 5.650901 4.739322 47 H 5.836341 9.796668 11.662114 3.491276 8.897567 48 H 4.855119 7.553072 9.741005 3.492709 7.149226 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526490 2.528508 0.000000 14 C 1.532129 3.910430 3.076893 0.000000 15 C 1.507427 2.898749 3.870190 2.494990 0.000000 16 C 3.168592 3.087738 1.393788 3.843081 4.491971 17 C 3.564819 3.640097 1.394835 3.625701 4.911123 18 C 3.672512 4.406953 5.888877 4.292917 2.217589 19 C 4.448665 4.387792 2.448884 4.865588 5.831360 20 C 4.742543 4.799649 2.438428 4.687721 6.166933 21 C 4.829146 2.528576 3.455770 6.032742 5.411962 22 C 3.915522 4.547906 6.180642 4.770627 2.436396 23 C 5.075021 5.074528 2.792690 5.195453 6.528461 24 C 4.940210 5.517344 7.019191 5.351665 3.585572 25 C 5.612378 3.474717 4.082215 6.531047 6.171332 26 C 6.159807 6.697104 8.324838 6.588092 4.722602 27 C 5.223602 5.702487 7.005800 5.439309 4.124994 28 C 7.353195 7.809758 9.421973 7.673064 5.972285 29 C 6.584907 6.972240 8.273922 6.707062 5.509739 30 C 7.536856 7.930474 9.400809 7.725787 6.302170 31 C 8.917546 9.253789 10.702374 9.039737 7.719359 32 H 1.093468 2.822023 2.633786 2.149959 2.110413 33 H 2.842463 1.091674 3.462273 4.182335 2.623364 34 H 2.745623 1.089025 2.864097 4.224501 3.068246 35 H 2.166967 4.188975 3.543392 1.090504 2.754194 36 H 2.171127 4.245856 2.706124 1.092575 3.447287 37 H 2.163814 4.705963 4.019074 1.092491 2.726416 38 H 3.224089 2.423410 2.714975 3.778766 3.754295 39 H 3.750647 3.881735 2.129997 3.627288 4.936287 40 H 5.162450 5.067566 3.424270 5.647795 6.474505 41 H 5.623014 5.708158 3.422477 5.388857 7.022411 42 H 4.986640 2.864443 3.751615 6.271703 5.565980 43 H 4.950511 5.418673 7.180145 5.814018 3.496090 44 H 6.467818 4.457815 4.880294 7.254513 7.021408 45 H 6.338991 6.915963 8.606228 6.862064 4.846494 46 H 4.579266 5.054837 6.143970 4.723246 3.723811 47 H 8.289085 8.735991 10.413636 8.629527 6.866355 48 H 7.051653 7.371443 8.509370 7.060975 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629250 6.795510 0.000000 19 C 1.383825 2.782930 7.990966 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507453 4.150166 6.834357 4.228049 4.783252 22 C 6.653984 7.279244 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898624 7.768202 1.475717 9.252270 9.141084 25 C 4.679790 4.176708 7.309261 5.291805 4.839199 26 C 9.122442 9.132788 2.510165 10.487812 10.500066 27 C 8.070571 7.526648 2.483628 9.377298 8.904951 28 C 10.311114 10.121032 3.780564 11.669249 11.501251 29 C 9.388980 8.691885 3.763270 10.677532 10.058597 30 C 10.432031 9.925708 4.269778 11.757004 11.303134 31 C 11.779568 11.144966 5.705075 13.089552 12.511965 32 H 2.752651 3.847526 4.310250 3.981525 4.817559 33 H 4.137884 4.472836 3.614595 5.461304 5.724957 34 H 2.924117 4.162146 4.691545 4.203941 5.160141 35 H 4.569083 3.833389 4.108217 5.591193 4.990710 36 H 3.382830 3.002404 5.356053 4.169248 3.852642 37 H 4.562530 4.628505 4.322250 5.530362 5.582835 38 H 3.997686 2.875657 4.910856 5.046238 4.189726 39 H 3.350407 1.082991 6.585582 3.865882 2.145747 40 H 2.151637 3.865306 8.646187 1.082430 3.409725 41 H 3.839016 2.163343 8.900942 3.399592 1.083106 42 H 3.408171 4.635789 7.084779 4.055940 5.149461 43 H 7.571040 8.316343 2.212137 8.915890 9.573274 44 H 5.564325 4.715888 8.036224 6.059575 5.269569 45 H 9.261011 9.534274 2.740454 10.626892 10.874318 46 H 7.292836 6.555285 2.672250 8.557455 7.925284 47 H 11.250932 11.156311 4.655166 12.616698 12.534236 48 H 9.713942 8.762336 4.630497 10.948690 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883701 0.000000 23 C 4.794008 8.842631 0.000000 24 C 7.836921 2.538236 9.782022 0.000000 25 C 2.090758 7.714261 5.337651 8.011812 0.000000 26 C 8.962197 3.032469 11.089387 1.400410 9.214442 27 C 7.904815 3.763396 9.719276 1.400180 7.717777 28 C 9.991578 4.412566 12.187469 2.421603 10.032147 29 C 9.051617 4.946523 10.949360 2.421763 8.671738 30 C 10.032914 5.208666 12.125531 2.794252 9.787090 31 C 11.264345 6.620030 13.397111 4.229573 10.866889 32 H 4.832391 4.221651 4.844483 5.693784 5.970310 33 H 3.239831 3.839536 6.111258 4.610109 3.884120 34 H 2.644985 4.512835 5.148850 5.949079 4.135964 35 H 6.342234 4.879189 5.738602 4.915896 6.512698 36 H 6.020580 5.792043 4.340014 6.411939 6.495225 37 H 6.910545 4.657968 5.956813 5.393556 7.551834 38 H 3.706201 5.655085 5.089510 5.584818 3.186876 39 H 4.601363 7.259731 3.369525 7.387653 4.190765 40 H 4.716421 8.514385 2.161245 9.971975 6.020252 41 H 5.589535 9.419017 2.144021 9.810776 5.315683 42 H 1.080335 6.930127 4.875698 8.206683 3.150129 43 H 7.622433 1.079864 9.812705 2.942944 8.518578 44 H 3.134926 8.552276 5.900719 8.602970 1.080376 45 H 9.178641 2.745576 11.343456 2.162023 9.655665 46 H 7.215298 4.024588 8.804381 2.146265 6.909386 47 H 10.891859 5.076196 13.183336 3.404404 10.994666 48 H 9.318837 5.884798 11.090355 3.404817 8.700820 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804436 6.147608 8.073925 7.526059 8.390385 33 H 5.750877 4.818751 6.824236 6.056668 6.956144 34 H 7.015386 6.353388 8.221935 7.663001 8.508019 35 H 6.210141 4.757938 7.160889 5.938374 7.045198 36 H 7.669192 6.419492 8.737469 7.657856 8.733879 37 H 6.493509 5.652947 7.607497 6.899593 7.785984 38 H 6.944180 5.172098 7.784645 6.247503 7.483227 39 H 8.780651 6.968216 9.661180 8.040827 9.333624 40 H 11.149552 10.204532 12.379708 11.532001 12.556104 41 H 11.192493 9.447376 12.120995 10.522465 11.817597 42 H 9.263676 8.440784 10.375413 9.645357 10.549586 43 H 2.930443 4.299417 4.259050 5.300302 5.283874 44 H 9.809218 8.158491 10.519581 8.993229 10.147671 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270175 3.313884 0.000000 34 H 9.872123 2.594745 1.778499 0.000000 35 H 8.294532 3.058488 4.278973 4.728822 0.000000 36 H 10.021387 2.493460 4.742651 4.532191 1.775994 37 H 9.104912 2.475118 4.897101 4.856673 1.774472 38 H 8.649765 4.034889 2.569640 3.478567 3.478444 39 H 10.483959 4.302090 4.508544 4.618777 3.515519 40 H 13.915341 4.512832 6.141362 4.679017 6.467934 41 H 12.962918 5.792874 6.572445 6.160352 5.545473 42 H 11.829358 4.755456 3.633466 2.541230 6.740822 43 H 6.623981 5.157245 4.670344 5.287188 5.937295 44 H 11.132175 6.907455 4.774196 5.187606 7.119989 45 H 4.583850 6.829568 6.007264 7.069157 6.643104 46 H 4.598123 5.586614 4.273119 5.818242 3.954992 47 H 2.675286 8.948476 7.739521 9.080414 8.161411 48 H 2.675750 8.057724 6.506941 8.166068 6.183201 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977570 4.813990 0.000000 39 H 3.143430 4.684435 2.397746 0.000000 40 H 4.979165 6.186092 6.023256 4.948233 0.000000 41 H 4.515200 6.282267 4.737418 2.494679 4.297680 42 H 6.246850 7.042597 4.523130 5.258065 4.312485 43 H 6.830862 5.624801 6.643536 8.317702 9.353747 44 H 7.182728 8.308140 3.710957 4.566119 6.818787 45 H 7.950129 6.656934 7.497094 9.292693 11.200915 46 H 5.626327 5.096708 4.213140 5.940944 9.436955 47 H 9.706077 8.494155 8.831156 10.722203 13.289948 48 H 7.927357 7.346599 6.302293 8.005909 11.860412 41 42 43 44 45 41 H 0.000000 42 H 6.046275 0.000000 43 H 10.462231 7.600864 0.000000 44 H 5.546861 4.165933 9.359563 0.000000 45 H 11.636223 9.358111 2.296361 10.332103 0.000000 46 H 8.423862 7.820456 4.765319 7.320225 4.294493 47 H 13.174204 11.229132 4.716387 11.492238 2.455402 48 H 10.457910 10.006271 6.316240 8.899062 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833525 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696819316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2275538542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1295 818. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000437 -0.000002988 -0.000002049 2 9 0.000000318 -0.000002003 -0.000000386 3 9 -0.000000314 0.000001794 0.000000302 4 8 -0.000000208 0.000001417 0.000000483 5 7 0.000000236 -0.000000719 0.000003164 6 7 0.000000145 -0.000000634 -0.000001556 7 7 0.000000025 0.000000525 0.000003661 8 7 0.000000278 -0.000000713 0.000005136 9 7 -0.000000327 0.000001802 -0.000000333 10 6 -0.000000047 0.000000172 0.000000303 11 6 -0.000000002 -0.000000300 -0.000001668 12 6 0.000000125 -0.000001304 0.000001332 13 6 -0.000000064 0.000000442 0.000000169 14 6 -0.000000252 0.000001176 -0.000002820 15 6 0.000000161 -0.000000978 -0.000001620 16 6 0.000000081 -0.000000752 -0.000000097 17 6 -0.000000403 0.000002329 0.000000443 18 6 0.000000158 -0.000001244 -0.000001580 19 6 -0.000000032 -0.000000151 -0.000000114 20 6 -0.000000450 0.000002555 0.000000520 21 6 0.000000206 -0.000001622 0.000003638 22 6 0.000000441 -0.000003044 -0.000001929 23 6 -0.000000127 0.000001369 0.000000312 24 6 0.000000136 -0.000000725 -0.000001347 25 6 -0.000000085 0.000000566 0.000004952 26 6 0.000000160 -0.000001549 -0.000001739 27 6 -0.000000144 0.000000742 -0.000000645 28 6 0.000000098 -0.000000983 -0.000001480 29 6 -0.000000241 0.000001500 -0.000000425 30 6 -0.000000153 0.000000613 -0.000000824 31 6 -0.000000108 0.000001297 -0.000000629 32 1 0.000000219 -0.000001382 -0.000001950 33 1 0.000000262 -0.000001392 0.000001405 34 1 0.000000398 -0.000002274 0.000000987 35 1 -0.000000357 0.000001987 -0.000002493 36 1 -0.000000297 0.000001560 -0.000002782 37 1 -0.000000140 0.000000650 -0.000004025 38 1 -0.000000149 0.000001658 0.000001753 39 1 -0.000000484 0.000003052 0.000000653 40 1 0.000000201 -0.000001106 -0.000000262 41 1 -0.000000588 0.000003802 0.000000773 42 1 0.000000498 -0.000002572 0.000003291 43 1 0.000000575 -0.000003921 -0.000002068 44 1 -0.000000158 0.000001460 0.000005897 45 1 0.000000407 -0.000002715 -0.000002293 46 1 -0.000000265 0.000001524 -0.000000364 47 1 0.000000256 -0.000001595 -0.000001802 48 1 -0.000000425 0.000002673 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 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= -4.00D-11 DEPred=-6.37D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.33622673D-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= 3.08488916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A52 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A59 2.25094 -0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A78 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D3 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D4 3.12244 -0.00000 0.00000 -0.00000 -0.00000 3.12244 D5 -2.84103 0.00000 0.00000 0.00001 0.00001 -2.84103 D6 -0.75541 0.00000 0.00000 0.00001 0.00001 -0.75541 D7 1.35832 0.00000 0.00000 0.00001 0.00001 1.35833 D8 3.03714 -0.00000 0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 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0.00000 -0.00000 -0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00000 -0.00000 -0.91780 D31 1.25300 -0.00000 0.00000 -0.00001 -0.00001 1.25300 D32 -2.98440 -0.00000 0.00000 -0.00000 -0.00000 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00000 -0.00000 -2.98849 D34 -0.81768 0.00000 0.00000 -0.00000 -0.00000 -0.81769 D35 1.22810 -0.00000 0.00000 -0.00000 -0.00000 1.22809 D36 1.17815 -0.00000 0.00000 -0.00000 -0.00000 1.17814 D37 -2.93423 0.00000 0.00000 -0.00000 -0.00000 -2.93424 D38 -0.88845 -0.00000 0.00000 -0.00000 -0.00000 -0.88846 D39 1.23165 0.00000 0.00000 -0.00000 -0.00000 1.23165 D40 -0.85244 0.00000 0.00000 -0.00000 -0.00000 -0.85244 D41 -2.95948 0.00000 0.00000 -0.00000 -0.00000 -2.95948 D42 -2.99692 -0.00000 0.00000 -0.00001 -0.00001 -2.99692 D43 1.20218 -0.00000 0.00000 -0.00001 -0.00001 1.20217 D44 -0.90486 -0.00000 0.00000 -0.00001 -0.00001 -0.90487 D45 -0.88695 -0.00000 0.00000 -0.00001 -0.00001 -0.88696 D46 -2.97104 -0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 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-2.17148 -0.00000 0.00000 -0.00003 -0.00003 -2.17151 D66 0.96042 -0.00000 0.00000 -0.00003 -0.00003 0.96039 D67 -0.10445 -0.00000 0.00000 -0.00003 -0.00003 -0.10447 D68 3.02745 -0.00000 0.00000 -0.00003 -0.00003 3.02743 D69 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D70 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13988 0.00000 0.00000 0.00001 0.00001 -3.13987 D72 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D77 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13047 -0.00000 0.00000 -0.00000 -0.00000 3.13047 D88 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92711 -0.00000 0.00000 0.00000 0.00000 -2.92711 D90 0.21614 -0.00000 0.00000 0.00001 0.00001 0.21615 D91 0.22933 -0.00000 0.00000 0.00001 0.00001 0.22934 D92 -2.91060 -0.00000 0.00000 0.00001 0.00001 -2.91059 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13044 D102 0.02449 0.00000 0.00000 0.00000 0.00000 0.02449 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00741 D108 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-1.858486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705531 2.595685 2 9 0 -3.549860 -0.990143 1.769166 3 9 0 -6.992506 -0.954779 -1.395893 4 8 0 -0.814896 0.233606 -1.268208 5 7 0 -2.115221 2.018407 0.699899 6 7 0 1.554682 -1.054360 0.250362 7 7 0 -1.846379 2.725116 -0.422552 8 7 0 -3.654813 3.571694 0.625256 9 7 0 8.629487 0.996596 -1.668682 10 6 0 -1.513365 -0.223576 -0.136423 11 6 0 -0.879280 -1.582874 0.286744 12 6 0 -1.363353 0.816526 1.001553 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818251 -2.562407 -0.889779 15 6 0 0.488379 -1.411235 0.896977 16 6 0 -3.943181 -0.800839 0.488944 17 6 0 -3.470805 -0.251712 -1.767520 18 6 0 2.657452 -0.985966 1.075779 19 6 0 -5.286568 -0.982329 0.210839 20 6 0 -4.810222 -0.423487 -2.099740 21 6 0 -3.199278 2.529230 1.301083 22 6 0 2.415494 -1.303187 2.383779 23 6 0 -5.696058 -0.785860 -1.098641 24 6 0 3.952194 -0.574303 0.499656 25 6 0 -2.796612 3.644121 -0.421168 26 6 0 5.150545 -0.725499 1.208346 27 6 0 3.987694 -0.017266 -0.784460 28 6 0 6.355413 -0.321149 0.656536 29 6 0 5.187297 0.388575 -1.347591 30 6 0 6.376832 0.239172 -0.626059 31 6 0 7.622641 0.657825 -1.202980 32 1 0 -1.531811 -1.999885 1.058739 33 1 0 -0.308649 1.079694 1.102036 34 1 0 -1.729314 0.428589 1.951055 35 1 0 -0.158116 -2.178129 -1.668080 36 1 0 -1.813812 -2.713995 -1.313570 37 1 0 -0.436522 -3.528277 -0.550788 38 1 0 -1.009719 1.181077 -1.368036 39 1 0 -2.757256 0.025055 -2.533755 40 1 0 -5.983810 -1.264693 0.989157 41 1 0 -5.164378 -0.280474 -3.113269 42 1 0 -3.607937 2.119681 2.213438 43 1 0 3.100203 -1.310084 3.218783 44 1 0 -2.865138 4.390454 -1.199308 45 1 0 5.151556 -1.173590 2.195748 46 1 0 3.060963 0.095201 -1.334444 47 1 0 7.278858 -0.442931 1.211001 48 1 0 5.206614 0.821586 -2.341241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447299 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601455 4.266524 6.292172 0.000000 5 N 5.072908 3.500413 6.084413 2.958008 0.000000 6 N 2.560173 5.326090 8.704854 3.095127 4.807511 7 N 5.961446 4.637739 6.400909 2.826078 1.353370 8 N 7.157594 4.704243 5.976135 4.774220 2.188291 9 N 9.348761 12.810247 15.745759 9.483612 11.050024 10 C 3.851411 2.892439 5.669383 1.406347 2.467418 11 C 2.834923 3.111415 6.371601 2.391991 3.829813 12 C 3.662639 2.938383 6.369665 2.406744 1.449421 13 C 5.013795 2.370152 4.133453 2.419436 2.855168 14 C 3.921320 4.123554 6.400160 2.821508 5.019270 15 C 1.745436 4.152759 7.837681 3.015303 4.310455 16 C 5.233181 1.352592 3.588132 3.734143 3.366613 17 C 6.249749 3.613817 3.610372 2.745669 3.616519 18 C 2.534640 6.245921 9.961517 4.363351 5.652075 19 C 6.540922 2.333366 2.343623 4.864353 4.393295 20 C 7.397920 4.108289 2.353728 4.133503 4.589538 21 C 5.940795 3.567632 5.813826 4.190040 1.340725 22 C 1.715843 6.005097 10.144839 5.112158 5.864794 23 C 7.495832 3.587786 1.340772 4.989369 4.890915 24 C 3.982048 7.620065 11.114149 5.148126 6.601194 25 C 7.097663 5.180863 6.301230 4.034388 2.089026 26 C 4.706722 8.722477 12.421284 6.529907 7.783244 27 C 4.968615 8.017619 11.037099 4.833406 6.602489 28 C 6.080643 9.989992 13.519649 7.444846 8.787892 29 C 6.287032 9.378324 12.253756 6.004718 7.757277 30 C 6.760105 10.285307 13.444603 7.220342 8.777176 31 C 8.191298 11.677937 14.705108 8.448446 10.014893 32 H 2.775942 2.365757 6.077553 3.304108 4.076249 33 H 3.336559 3.903170 7.419748 2.567140 2.075235 34 H 3.342410 2.315226 6.388815 3.352288 2.059572 35 H 4.387235 4.972916 6.948349 2.531348 5.200818 36 H 4.788419 3.935581 5.469963 3.112594 5.151751 37 H 3.828416 4.638662 7.093519 3.848327 5.928571 38 H 5.213353 4.583508 6.352668 0.972432 2.489902 39 H 6.456334 4.491545 4.493568 2.327630 3.852555 40 H 6.947503 2.570584 2.608060 5.835946 5.082164 41 H 8.350635 5.191191 2.597330 4.752527 5.396523 42 H 5.819451 3.141935 5.825365 4.845639 2.128205 43 H 2.452851 6.813743 11.103344 6.151754 6.680141 44 H 8.044372 6.183163 6.756132 4.635475 3.129852 45 H 4.440704 8.713798 12.665939 7.041147 8.076662 46 H 4.896770 7.383315 10.108336 3.878894 5.884739 47 H 6.781882 10.856893 14.516533 8.491940 9.724615 48 H 7.107954 9.841425 12.363968 6.144567 8.018117 6 7 8 9 10 6 N 0.000000 7 N 5.128788 0.000000 8 N 6.977088 2.255001 0.000000 9 N 7.611966 10.690388 12.759205 0.000000 10 C 3.201986 2.981200 4.423803 10.330251 0.000000 11 C 2.490947 4.471818 5.864107 10.044601 1.558468 12 C 3.546748 2.429836 3.603241 10.345019 1.548969 13 C 4.651252 3.361884 4.202520 11.777022 1.536031 14 C 3.033964 5.406778 6.925938 10.125855 2.553597 15 C 1.297101 4.929670 6.486098 8.868928 2.546650 16 C 5.508873 4.202351 4.384151 12.882472 2.574552 17 C 5.474633 3.648178 4.514163 12.164913 2.548106 18 C 1.379164 6.025082 7.798714 6.864970 4.409806 19 C 6.841743 5.097179 4.855254 14.181161 3.864371 20 C 6.814175 4.637998 4.972127 13.521398 3.842375 21 C 6.045351 2.199915 1.323249 12.291792 3.533648 22 C 2.313953 6.501252 7.981572 7.766927 4.790919 23 C 7.380049 5.253958 5.111436 14.447260 4.328620 24 C 2.457777 6.734989 8.664389 5.389479 5.513614 25 C 6.438977 1.321936 1.355270 11.794974 4.084958 26 C 3.735788 7.970164 9.815304 4.831764 6.816746 27 C 2.840065 6.456628 8.560131 4.832806 5.542938 28 C 4.873356 8.815529 10.740570 3.509202 7.909234 29 C 4.222726 7.469118 9.602463 3.510193 6.836705 30 C 5.068972 8.593168 10.644501 2.595228 7.918907 31 C 6.470232 9.723430 11.790422 1.159907 9.240184 32 H 3.327751 4.961734 5.978089 10.939365 2.141034 33 H 2.958299 2.719631 4.199310 9.358101 2.164170 34 H 3.984485 3.304807 3.917193 10.987715 2.197616 35 H 2.806592 5.333234 7.109624 9.343493 2.828949 36 H 4.067803 5.511706 6.830683 11.088601 2.770944 37 H 3.275210 6.411635 7.883532 10.193954 3.500334 38 H 3.767299 1.994491 4.084701 9.645658 1.934833 39 H 5.244926 3.546436 4.833592 11.460809 2.712247 40 H 7.577527 5.918600 5.380269 15.024180 4.726070 41 H 7.553719 5.223279 5.576248 13.927973 4.711130 42 H 6.370308 3.227705 2.152409 12.887463 3.924274 43 H 3.356420 7.349206 8.728596 7.731822 5.807144 44 H 7.161170 2.101089 2.150113 11.994373 4.924052 45 H 4.090996 8.427722 10.126022 5.633784 7.124796 46 H 2.470220 5.641808 7.812047 5.650902 4.739340 47 H 5.836341 9.796682 11.662139 3.491277 8.897576 48 H 4.855121 7.553113 9.741052 3.492709 7.149245 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526491 2.528507 0.000000 14 C 1.532129 3.910430 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843070 4.491970 17 C 3.564828 3.640090 1.394835 3.625711 4.911128 18 C 3.672513 4.406967 5.888881 4.292912 2.217589 19 C 4.448663 4.387793 2.448884 4.865580 5.831360 20 C 4.742551 4.799642 2.438428 4.687730 6.166938 21 C 4.829148 2.528576 3.455767 6.032739 5.411967 22 C 3.915522 4.547901 6.180640 4.770631 2.436396 23 C 5.075024 5.074524 2.792690 5.195454 6.528464 24 C 4.940211 5.517367 7.019198 5.351656 3.585572 25 C 5.612377 3.474717 4.082215 6.531041 6.171328 26 C 6.159807 6.697123 8.324844 6.588086 4.722602 27 C 5.223604 5.702521 7.005811 5.439295 4.124994 28 C 7.353195 7.809782 9.421981 7.673056 5.972285 29 C 6.584909 6.972276 8.273935 6.707048 5.509740 30 C 7.536858 7.930505 9.400820 7.725776 6.302171 31 C 8.917548 9.253822 10.702386 9.039725 7.719360 32 H 1.093468 2.822024 2.633791 2.149959 2.110413 33 H 2.842461 1.091674 3.462272 4.182334 2.623362 34 H 2.745628 1.089025 2.864095 4.224504 3.068257 35 H 2.166967 4.188973 3.543383 1.090504 2.754197 36 H 2.171127 4.245855 2.706122 1.092575 3.447287 37 H 2.163814 4.705963 4.019074 1.092491 2.726414 38 H 3.224086 2.423408 2.714981 3.778764 3.754286 39 H 3.750659 3.881726 2.129998 3.627307 4.936294 40 H 5.162446 5.067569 3.424270 5.647784 6.474504 41 H 5.623024 5.708149 3.422477 5.388872 7.022418 42 H 4.986645 2.864443 3.751611 6.271702 5.565990 43 H 4.950510 5.418663 7.180141 5.814025 3.496090 44 H 6.467815 4.457815 4.880295 7.254504 7.021402 45 H 6.338990 6.915974 8.606231 6.862062 4.846494 46 H 4.579268 5.054875 6.143983 4.723230 3.723812 47 H 8.289086 8.736012 10.413643 8.629521 6.866355 48 H 7.051656 7.371483 8.509385 7.060960 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629253 6.795514 0.000000 19 C 1.383825 2.782930 7.990970 0.000000 20 C 2.755983 1.390652 8.134277 2.424456 0.000000 21 C 3.507467 4.150144 6.834373 4.228056 4.783229 22 C 6.653983 7.279244 1.367493 8.009143 8.549080 23 C 2.365001 2.384211 8.634192 1.386008 1.384998 24 C 7.898631 7.768209 1.475717 9.252277 9.141090 25 C 4.679807 4.176687 7.309266 5.291819 4.839180 26 C 9.122448 9.132794 2.510165 10.487817 10.500072 27 C 8.070583 7.526658 2.483628 9.377308 8.904959 28 C 10.311122 10.121039 3.780564 11.669256 11.501258 29 C 9.388993 8.691895 3.763270 10.677544 10.058606 30 C 10.432043 9.925717 4.269778 11.757014 11.303142 31 C 11.779581 11.144977 5.705076 13.089563 12.511973 32 H 2.752650 3.847538 4.310249 3.981527 4.817572 33 H 4.137886 4.472831 3.614609 5.461304 5.724952 34 H 2.924118 4.162139 4.691566 4.203938 5.160132 35 H 4.569069 3.833390 4.108216 5.591180 4.990710 36 H 3.382815 3.002421 5.356050 4.169236 3.852656 37 H 4.562523 4.628519 4.322238 5.530359 5.582850 38 H 3.997694 2.875659 4.910850 5.046247 4.189730 39 H 3.350407 1.082991 6.585587 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408182 4.635767 7.084801 4.055943 5.149437 43 H 7.571037 8.316341 2.212137 8.915890 9.573274 44 H 5.564341 4.715868 8.036226 6.059590 5.269550 45 H 9.261013 9.534279 2.740454 10.626895 10.874323 46 H 7.292849 6.555295 2.672249 8.557467 7.925292 47 H 11.250939 11.156317 4.655166 12.616704 12.534243 48 H 9.713957 8.762348 4.630497 10.948703 10.096808 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793998 8.842632 0.000000 24 C 7.836948 2.538235 9.782028 0.000000 25 C 2.090758 7.714248 5.337649 8.011828 0.000000 26 C 8.962221 3.032469 11.089392 1.400410 9.214455 27 C 7.904853 3.763395 9.719285 1.400180 7.717807 28 C 9.991608 4.412566 12.187476 2.421603 10.032167 29 C 9.051659 4.946521 10.949370 2.421763 8.671773 30 C 10.032952 5.208666 12.125539 2.794253 9.787121 31 C 11.264387 6.620029 13.397121 4.229573 10.866923 32 H 4.832397 4.221650 4.844491 5.693783 5.970314 33 H 3.239832 3.839523 6.111255 4.610136 3.884120 34 H 2.644986 4.512841 5.148843 5.949108 4.135965 35 H 6.342226 4.879196 5.738595 4.915891 6.512684 36 H 6.020577 5.792046 4.340016 6.411933 6.495223 37 H 6.910546 4.657973 5.956820 5.393535 7.551829 38 H 3.706195 5.655065 5.089518 5.584820 3.186869 39 H 4.601333 7.259731 3.369525 7.387660 4.190730 40 H 4.716436 8.514385 2.161245 9.971982 6.020274 41 H 5.589504 9.419019 2.144021 9.810781 5.315653 42 H 1.080335 6.930133 4.875683 8.206715 3.150129 43 H 7.622426 1.079864 9.812705 2.942943 8.518557 44 H 3.134926 8.552259 5.900718 8.602983 1.080376 45 H 9.178657 2.745577 11.343459 2.162023 9.655670 46 H 7.215339 4.024587 8.804390 2.146265 6.909420 47 H 10.891887 5.076196 13.183342 3.404404 10.994684 48 H 9.318885 5.884797 11.090366 3.404816 8.700863 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720719 2.453988 2.454446 1.435321 32 H 6.804434 6.147609 8.073923 7.526060 8.390385 33 H 5.750897 4.818791 6.824263 6.056711 6.956181 34 H 7.015411 6.353425 8.221965 7.663040 8.508055 35 H 6.210140 4.757925 7.160886 5.938361 7.045190 36 H 7.669187 6.419483 8.737463 7.657847 8.733872 37 H 6.493492 5.652919 7.607476 6.899563 7.785958 38 H 6.944179 5.172110 7.784648 6.247519 7.483238 39 H 8.780658 6.968225 9.661188 8.040837 9.333633 40 H 11.149557 10.204542 12.379715 11.532013 12.556114 41 H 11.192498 9.447383 12.121001 10.522472 11.817604 42 H 9.263706 8.440825 10.375449 9.645403 10.549628 43 H 2.930443 4.299416 4.259049 5.300300 5.283872 44 H 9.809228 8.158517 10.519598 8.993261 10.147698 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797080 0.000000 33 H 8.270214 3.313880 0.000000 34 H 9.872160 2.594749 1.778499 0.000000 35 H 8.294524 3.058488 4.278973 4.728825 0.000000 36 H 10.021379 2.493458 4.742651 4.532191 1.775994 37 H 9.104884 2.475120 4.897098 4.856678 1.774472 38 H 8.649779 4.034890 2.569636 3.478566 3.478436 39 H 10.483969 4.302105 4.508537 4.618769 3.515528 40 H 13.915353 4.512831 6.141363 4.679016 6.467919 41 H 12.962926 5.792889 6.572438 6.160341 5.545477 42 H 11.829404 4.755465 3.633467 2.541231 6.740817 43 H 6.623979 5.157245 4.670325 5.287188 5.937304 44 H 11.132207 6.907458 4.774197 5.187606 7.119972 45 H 4.583851 6.829565 6.007274 7.069175 6.643108 46 H 4.598123 5.586616 4.273165 5.818282 3.954973 47 H 2.675286 8.948474 7.739543 9.080441 8.161410 48 H 2.675750 8.057726 6.506989 8.166111 6.183185 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977577 4.813986 0.000000 39 H 3.143458 4.684456 2.397743 0.000000 40 H 4.979148 6.186085 6.023266 4.948233 0.000000 41 H 4.515222 6.282288 4.737421 2.494678 4.297680 42 H 6.246847 7.042602 4.523126 5.258038 4.312496 43 H 6.830867 5.624809 6.643512 8.317699 9.353747 44 H 7.182725 8.308132 3.710950 4.566082 6.818811 45 H 7.950127 6.656924 7.497088 9.292699 11.200917 46 H 5.626317 5.096677 4.213158 5.940954 9.436967 47 H 9.706072 8.494137 8.831158 10.722210 13.289954 48 H 7.927347 7.346566 6.302314 8.005920 11.860426 41 42 43 44 45 41 H 0.000000 42 H 6.046243 0.000000 43 H 10.462231 7.600865 0.000000 44 H 5.546829 4.165933 9.359539 0.000000 45 H 11.636228 9.358133 2.296363 10.332104 0.000000 46 H 8.423869 7.820499 4.765317 7.320255 4.294493 47 H 13.174211 11.229166 4.716387 11.492253 2.455402 48 H 10.457917 10.006321 6.316238 8.899102 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833534 0.0627586 0.0596957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2692768913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2271488222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000488 -0.000003223 -0.000002103 2 9 0.000000312 -0.000002091 -0.000000385 3 9 -0.000000243 0.000001743 0.000000315 4 8 -0.000000314 0.000001506 0.000000582 5 7 0.000000253 -0.000000927 0.000002872 6 7 -0.000000045 -0.000000088 -0.000001380 7 7 -0.000000039 0.000000454 0.000003625 8 7 0.000000256 -0.000000777 0.000005006 9 7 -0.000000192 0.000001906 -0.000000421 10 6 -0.000000025 0.000000121 0.000000021 11 6 0.000000054 -0.000000378 -0.000001506 12 6 0.000000187 -0.000001143 0.000001279 13 6 -0.000000150 0.000000669 0.000000029 14 6 -0.000000225 0.000000992 -0.000002876 15 6 0.000000145 -0.000001226 -0.000001707 16 6 0.000000140 -0.000000396 -0.000000088 17 6 -0.000000254 0.000002071 0.000000584 18 6 0.000000168 -0.000001499 -0.000001557 19 6 0.000000103 -0.000000153 0.000000057 20 6 -0.000000314 0.000002555 0.000000515 21 6 0.000000266 -0.000001286 0.000003716 22 6 0.000000468 -0.000002921 -0.000001908 23 6 -0.000000352 0.000001453 0.000000183 24 6 0.000000034 -0.000000698 -0.000001327 25 6 -0.000000111 0.000000547 0.000005218 26 6 0.000000395 -0.000001602 -0.000001744 27 6 -0.000000120 0.000000954 -0.000000838 28 6 0.000000169 -0.000000804 -0.000001685 29 6 -0.000000086 0.000001461 -0.000000299 30 6 0.000000083 0.000000680 -0.000000892 31 6 -0.000000716 0.000001020 -0.000000300 32 1 0.000000224 -0.000001270 -0.000002019 33 1 0.000000258 -0.000001309 0.000001503 34 1 0.000000356 -0.000002349 0.000000933 35 1 -0.000000367 0.000001958 -0.000002444 36 1 -0.000000288 0.000001579 -0.000002783 37 1 -0.000000175 0.000000626 -0.000004038 38 1 -0.000000271 0.000001621 0.000001734 39 1 -0.000000471 0.000002962 0.000000659 40 1 0.000000126 -0.000001065 -0.000000235 41 1 -0.000000605 0.000003746 0.000000735 42 1 0.000000483 -0.000002610 0.000003407 43 1 0.000000640 -0.000003971 -0.000002043 44 1 -0.000000107 0.000001426 0.000005940 45 1 0.000000395 -0.000002814 -0.000002251 46 1 -0.000000234 0.000001497 -0.000000359 47 1 0.000000165 -0.000001642 -0.000001830 48 1 -0.000000461 0.000002692 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001628 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 0.000000089 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= 2.46D-11 DEPred=-1.86D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.02992104D-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= 3.08488913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 -0.00000 -0.00000 2.71236 A1 1.56167 0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87548 A10 1.90165 -0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94852 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 -0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 -0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 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0.00000 2.11111 A59 2.25094 0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 -0.00000 -0.00000 2.08868 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 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-0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.469555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705610 2.595669 2 9 0 -3.549860 -0.990064 1.769186 3 9 0 -6.992516 -0.954756 -1.395861 4 8 0 -0.814898 0.233572 -1.268234 5 7 0 -2.115182 2.018406 0.699876 6 7 0 1.554670 -1.054368 0.250362 7 7 0 -1.846352 2.725103 -0.422585 8 7 0 -3.654757 3.571712 0.625250 9 7 0 8.629452 0.996699 -1.668644 10 6 0 -1.513360 -0.223590 -0.136437 11 6 0 -0.879289 -1.582893 0.286738 12 6 0 -1.363321 0.816520 1.001528 13 6 0 -2.998600 -0.432830 -0.467603 14 6 0 -0.818270 -2.562434 -0.889780 15 6 0 0.488371 -1.411266 0.896970 16 6 0 -3.943183 -0.800793 0.488960 17 6 0 -3.470807 -0.251752 -1.767524 18 6 0 2.657444 -0.985995 1.075776 19 6 0 -5.286574 -0.982272 0.210866 20 6 0 -4.810226 -0.423521 -2.099735 21 6 0 -3.199222 2.529248 1.301077 22 6 0 2.415492 -1.303256 2.383768 23 6 0 -5.696065 -0.785844 -1.098619 24 6 0 3.952180 -0.574307 0.499660 25 6 0 -2.796573 3.644121 -0.421189 26 6 0 5.150535 -0.725513 1.208343 27 6 0 3.987672 -0.017233 -0.784440 28 6 0 6.355398 -0.321136 0.656541 29 6 0 5.187271 0.388634 -1.347562 30 6 0 6.376808 0.239222 -0.626038 31 6 0 7.622611 0.657903 -1.202949 32 1 0 -1.531825 -1.999892 1.058735 33 1 0 -0.308614 1.079678 1.101993 34 1 0 -1.729273 0.428594 1.951038 35 1 0 -0.158129 -2.178170 -1.668081 36 1 0 -1.813832 -2.714012 -1.313573 37 1 0 -0.436556 -3.528308 -0.550782 38 1 0 -1.009719 1.181043 -1.368072 39 1 0 -2.757255 0.024976 -2.533772 40 1 0 -5.983818 -1.264599 0.989196 41 1 0 -5.164383 -0.280540 -3.113268 42 1 0 -3.607868 2.119710 2.213442 43 1 0 3.100205 -1.310176 3.218769 44 1 0 -2.865104 4.390450 -1.199333 45 1 0 5.151553 -1.173632 2.195732 46 1 0 3.060938 0.095242 -1.334419 47 1 0 7.278845 -0.442925 1.211001 48 1 0 5.206581 0.821673 -2.341201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447317 0.000000 3 F 8.752896 4.676607 0.000000 4 O 4.601483 4.266524 6.292168 0.000000 5 N 5.072946 3.500374 6.084422 2.958011 0.000000 6 N 2.560173 5.326085 8.704847 3.095121 4.807475 7 N 5.961492 4.637701 6.400909 2.826084 1.353369 8 N 7.157628 4.704189 5.976156 4.774229 2.188291 9 N 9.348760 12.810212 15.745745 9.483588 11.049929 10 C 3.851431 2.892441 5.669383 1.406347 2.467419 11 C 2.834923 3.111438 6.371596 2.391992 3.829813 12 C 3.662675 2.938366 6.369673 2.406744 1.449421 13 C 5.013804 2.370152 4.133453 2.419434 2.855170 14 C 3.921302 4.123594 6.400161 2.821505 5.019271 15 C 1.745436 4.152768 7.837676 3.015313 4.310451 16 C 5.233191 1.352592 3.588132 3.734141 3.366594 17 C 6.249751 3.613817 3.610372 2.745666 3.616545 18 C 2.534640 6.245915 9.961510 4.363357 5.652052 19 C 6.540926 2.333366 2.343623 4.864350 4.393282 20 C 7.397918 4.108290 2.353728 4.133499 4.589563 21 C 5.940824 3.567581 5.813849 4.190046 1.340725 22 C 1.715843 6.005099 10.144834 5.112179 5.864805 23 C 7.495831 3.587787 1.340772 4.989366 4.890923 24 C 3.982048 7.620050 11.114141 5.148121 6.601147 25 C 7.097705 5.180816 6.301237 4.034398 2.089026 26 C 4.706723 8.722465 12.421277 6.529905 7.783205 27 C 4.968615 8.017593 11.037088 4.833388 6.602413 28 C 6.080643 9.989974 13.519639 7.444838 8.787836 29 C 6.287032 9.378293 12.253744 6.004695 7.757189 30 C 6.760105 10.285280 13.444592 7.220324 8.777098 31 C 8.191296 11.677906 14.705095 8.448424 10.014806 32 H 2.775939 2.365789 6.077540 3.304108 4.076249 33 H 3.336612 3.903159 7.419754 2.567138 2.075235 34 H 3.342434 2.315210 6.388828 3.352287 2.059571 35 H 4.387218 4.972951 6.948359 2.531348 5.200820 36 H 4.788406 3.935631 5.469966 3.112583 5.151754 37 H 3.828385 4.638706 7.093514 3.848327 5.928572 38 H 5.213393 4.583493 6.352658 0.972432 2.489907 39 H 6.456333 4.491545 4.493568 2.327627 3.852596 40 H 6.947508 2.570584 2.608060 5.835944 5.082142 41 H 8.350629 5.191191 2.597330 4.752524 5.396558 42 H 5.819469 3.141882 5.825398 4.845644 2.128205 43 H 2.452851 6.813745 11.103340 6.151779 6.680160 44 H 8.044418 6.183117 6.756136 4.635485 3.129851 45 H 4.440705 8.713795 12.665933 7.041152 8.076641 46 H 4.896770 7.383286 10.108324 3.878869 5.884653 47 H 6.781882 10.856878 14.516524 8.491934 9.724565 48 H 7.107953 9.841389 12.363954 6.144537 8.018014 6 7 8 9 10 6 N 0.000000 7 N 5.128763 0.000000 8 N 6.977054 2.255001 0.000000 9 N 7.611964 10.690300 12.759092 0.000000 10 C 3.201970 2.981201 4.423807 10.330218 0.000000 11 C 2.490947 4.471820 5.864108 10.044599 1.558469 12 C 3.546709 2.429837 3.603241 10.344941 1.548969 13 C 4.651242 3.361881 4.202526 11.776997 1.536031 14 C 3.033980 5.406781 6.925945 10.125883 2.553598 15 C 1.297101 4.929677 6.486094 8.868927 2.546651 16 C 5.508867 4.202328 4.384127 12.882444 2.574553 17 C 5.474621 3.648203 4.514209 12.164895 2.548104 18 C 1.379164 6.025074 7.798689 6.864969 4.409798 19 C 6.841738 5.097158 4.855236 14.181138 3.864371 20 C 6.814164 4.638019 4.972176 13.521384 3.842374 21 C 6.045311 2.199915 1.323248 12.291683 3.533652 22 C 2.313953 6.501277 7.981579 7.766926 4.790927 23 C 7.380042 5.253957 5.111454 14.447243 4.328620 24 C 2.457776 6.734955 8.664337 5.389478 5.513597 25 C 6.438951 1.321936 1.355270 11.794873 4.084961 26 C 3.735788 7.970138 9.815258 4.831763 6.816733 27 C 2.840064 6.456561 8.560051 4.832804 5.542909 28 C 4.873356 8.815486 10.740505 3.509202 7.909215 29 C 4.222725 7.469037 9.602365 3.510192 6.836673 30 C 5.068971 8.593100 10.644412 2.595227 7.918880 31 C 6.470231 9.723350 11.790319 1.159907 9.240154 32 H 3.327752 4.961735 5.978087 10.939365 2.141033 33 H 2.958252 2.719633 4.199309 9.358009 2.164170 34 H 3.984440 3.304806 3.917192 10.987631 2.197616 35 H 2.806605 5.333240 7.109635 9.343520 2.828951 36 H 4.067814 5.511705 6.830693 11.088626 2.770944 37 H 3.275239 6.411638 7.883536 10.194008 3.500335 38 H 3.767291 1.994499 4.084710 9.645618 1.934831 39 H 5.244910 3.546483 4.833660 11.460793 2.712245 40 H 7.577524 5.918570 5.380231 15.024155 4.726070 41 H 7.553707 5.223313 5.576318 13.927963 4.711129 42 H 6.370263 3.227705 2.152409 12.887348 3.924277 43 H 3.356420 7.349242 8.728613 7.731820 5.807156 44 H 7.161149 2.101088 2.150113 11.994274 4.924056 45 H 4.090997 8.427716 10.125996 5.633784 7.124791 46 H 2.470218 5.641730 7.811959 5.650900 4.739306 47 H 5.836341 9.796644 11.662079 3.491276 8.897560 48 H 4.855120 7.553013 9.740937 3.492708 7.149208 11 12 13 14 15 11 C 0.000000 12 C 2.549979 0.000000 13 C 2.526490 2.528509 0.000000 14 C 1.532129 3.910429 3.076896 0.000000 15 C 1.507427 2.898746 3.870190 2.494990 0.000000 16 C 3.168598 3.087736 1.393788 3.843095 4.491973 17 C 3.564813 3.640103 1.394835 3.625691 4.911119 18 C 3.672512 4.406940 5.888874 4.292919 2.217589 19 C 4.448669 4.387791 2.448883 4.865601 5.831361 20 C 4.742537 4.799655 2.438428 4.687713 6.166930 21 C 4.829148 2.528576 3.455775 6.032745 5.411959 22 C 3.915522 4.547907 6.180643 4.770625 2.436396 23 C 5.075020 5.074531 2.792690 5.195457 6.528460 24 C 4.940211 5.517321 7.019186 5.351672 3.585572 25 C 5.612380 3.474718 4.082217 6.531048 6.171332 26 C 6.159808 6.697086 8.324834 6.588098 4.722603 27 C 5.223603 5.702452 7.005791 5.439322 4.124994 28 C 7.353196 7.809731 9.421967 7.673073 5.972285 29 C 6.584907 6.972200 8.273912 6.707078 5.509739 30 C 7.536857 7.930438 9.400800 7.725800 6.302170 31 C 8.917546 9.253748 10.702362 9.039752 7.719358 32 H 1.093468 2.822028 2.633784 2.149959 2.110413 33 H 2.842462 1.091674 3.462274 4.182331 2.623361 34 H 2.745623 1.089025 2.864099 4.224503 3.068240 35 H 2.166967 4.188970 3.543393 1.090504 2.754195 36 H 2.171128 4.245858 2.706128 1.092575 3.447287 37 H 2.163814 4.705963 4.019076 1.092491 2.726415 38 H 3.224088 2.423410 2.714973 3.778761 3.754298 39 H 3.750635 3.881744 2.129997 3.627266 4.936281 40 H 5.162457 5.067563 3.424270 5.647814 6.474508 41 H 5.623005 5.708166 3.422477 5.388844 7.022406 42 H 4.986642 2.864442 3.751622 6.271708 5.565974 43 H 4.950511 5.418677 7.180146 5.814015 3.496090 44 H 6.467819 4.457815 4.880295 7.254512 7.021410 45 H 6.338991 6.915953 8.606226 6.862065 4.846495 46 H 4.579266 5.054796 6.143960 4.723262 3.723810 47 H 8.289086 8.735967 10.413631 8.629535 6.866355 48 H 7.051654 7.371396 8.509357 7.060994 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629247 6.795507 0.000000 19 C 1.383825 2.782930 7.990963 0.000000 20 C 2.755983 1.390652 8.134270 2.424456 0.000000 21 C 3.507447 4.150185 6.834341 4.228046 4.783273 22 C 6.653984 7.279244 1.367493 8.009141 8.549078 23 C 2.365001 2.384211 8.634186 1.386009 1.384998 24 C 7.898618 7.768198 1.475717 9.252266 9.141081 25 C 4.679780 4.176725 7.309253 5.291796 4.839217 26 C 9.122438 9.132785 2.510165 10.487808 10.500064 27 C 8.070562 7.526643 2.483629 9.377290 8.904947 28 C 10.311107 10.121028 3.780564 11.669243 11.501248 29 C 9.388969 8.691879 3.763270 10.677523 10.058594 30 C 10.432021 9.925702 4.269777 11.756995 11.303130 31 C 11.779556 11.144960 5.705074 13.089542 12.511960 32 H 2.752658 3.847516 4.310250 3.981528 4.817550 33 H 4.137882 4.472840 3.614580 5.461303 5.724961 34 H 2.924117 4.162153 4.691528 4.203942 5.160148 35 H 4.569095 3.833381 4.108221 5.591204 4.990704 36 H 3.382849 3.002392 5.356056 4.169265 3.852633 37 H 4.562546 4.628494 4.322253 5.530378 5.582826 38 H 3.997681 2.875659 4.910858 5.046233 4.189727 39 H 3.350407 1.082991 6.585579 3.865882 2.145747 40 H 2.151637 3.865306 8.646185 1.082430 3.409725 41 H 3.839016 2.163344 8.900940 3.399592 1.083107 42 H 3.408168 4.635808 7.084759 4.055941 5.149484 43 H 7.571039 8.316344 2.212137 8.915888 9.573273 44 H 5.564314 4.715905 8.036219 6.059564 5.269586 45 H 9.261009 9.534272 2.740454 10.626890 10.874316 46 H 7.292825 6.555279 2.672250 8.557447 7.925280 47 H 11.250926 11.156307 4.655166 12.616692 12.534233 48 H 9.713928 8.762329 4.630497 10.948679 10.096794 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.794018 8.842629 0.000000 24 C 7.836892 2.538236 9.782019 0.000000 25 C 2.090758 7.714268 5.337654 8.011789 0.000000 26 C 8.962170 3.032469 11.089384 1.400410 9.214423 27 C 7.904770 3.763396 9.719272 1.400180 7.717736 28 C 9.991540 4.412565 12.187465 2.421603 10.032115 29 C 9.051562 4.946522 10.949355 2.421763 8.671685 30 C 10.032863 5.208665 12.125525 2.794252 9.787044 31 C 11.264286 6.620028 13.397105 4.229572 10.866832 32 H 4.832396 4.221650 4.844480 5.693784 5.970313 33 H 3.239830 3.839540 6.111260 4.610080 3.884121 34 H 2.644984 4.512830 5.148855 5.949052 4.135964 35 H 6.342234 4.879188 5.738606 4.915905 6.512695 36 H 6.020587 5.792041 4.340020 6.411946 6.495227 37 H 6.910549 4.657962 5.956817 5.393566 7.551834 38 H 3.706202 5.655096 5.089508 5.584812 3.186877 39 H 4.601389 7.259731 3.369525 7.387650 4.190795 40 H 4.716410 8.514383 2.161245 9.971971 6.020236 41 H 5.589562 9.419015 2.144021 9.810774 5.315710 42 H 1.080335 6.930120 4.875712 8.206650 3.150129 43 H 7.622433 1.079864 9.812703 2.942944 8.518588 44 H 3.134926 8.552285 5.900721 8.602950 1.080376 45 H 9.178625 2.745576 11.343454 2.162023 9.655658 46 H 7.215250 4.024588 8.804376 2.146265 6.909340 47 H 10.891823 5.076196 13.183332 3.404404 10.994637 48 H 9.318773 5.884797 11.090348 3.404816 8.700755 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408076 1.399810 1.399258 0.000000 31 C 3.720125 3.720717 2.453986 2.454445 1.435320 32 H 6.804437 6.147608 8.073926 7.526060 8.390386 33 H 5.750854 4.818705 6.824204 6.056617 6.956100 34 H 7.015363 6.353351 8.221905 7.662959 8.507981 35 H 6.210148 4.757955 7.160899 5.938393 7.045214 36 H 7.669197 6.419505 8.737478 7.657872 8.733892 37 H 6.493516 5.652967 7.607511 6.899617 7.786005 38 H 6.944177 5.172080 7.784636 6.247481 7.483210 39 H 8.780648 6.968212 9.661176 8.040822 9.333620 40 H 11.149549 10.204524 12.379702 11.531992 12.556095 41 H 11.192491 9.447374 12.120993 10.522464 11.817595 42 H 9.263646 8.440737 10.375372 9.645301 10.549533 43 H 2.930443 4.299416 4.259048 5.300300 5.283872 44 H 9.809202 8.158452 10.519552 8.993177 10.147625 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270126 3.313890 0.000000 34 H 9.872080 2.594752 1.778499 0.000000 35 H 8.294550 3.058488 4.278963 4.728820 0.000000 36 H 10.021402 2.493459 4.742649 4.532197 1.775994 37 H 9.104935 2.475119 4.897098 4.856675 1.774472 38 H 8.649743 4.034889 2.569639 3.478567 3.478436 39 H 10.483954 4.302077 4.508550 4.618784 3.515498 40 H 13.915330 4.512840 6.141359 4.679016 6.467950 41 H 12.962916 5.792862 6.572451 6.160360 5.545462 42 H 11.829297 4.755462 3.633464 2.541229 6.740823 43 H 6.623977 5.157244 4.670352 5.287185 5.937294 44 H 11.132119 6.907458 4.774197 5.187605 7.119986 45 H 4.583850 6.829569 6.007253 7.069142 6.643106 46 H 4.598122 5.586613 4.273067 5.818202 3.955012 47 H 2.675285 8.948478 7.739492 9.080386 8.161420 48 H 2.675749 8.057724 6.506883 8.166021 6.183224 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977564 4.813986 0.000000 39 H 3.143403 4.684411 2.397755 0.000000 40 H 4.979189 6.186115 6.023249 4.948233 0.000000 41 H 4.515183 6.282251 4.737422 2.494679 4.297680 42 H 6.246860 7.042603 4.523131 5.258088 4.312478 43 H 6.830859 5.624794 6.643550 8.317703 9.353745 44 H 7.182729 8.308139 3.710959 4.566149 6.818769 45 H 7.950130 6.656935 7.497097 9.292690 11.200914 46 H 5.626342 5.096730 4.213116 5.940939 9.436947 47 H 9.706085 8.494167 8.831149 10.722199 13.289943 48 H 7.927376 7.346627 6.302263 8.005904 11.860401 41 42 43 44 45 41 H 0.000000 42 H 6.046303 0.000000 43 H 10.462230 7.600858 0.000000 44 H 5.546888 4.165933 9.359576 0.000000 45 H 11.636220 9.358091 2.296362 10.332099 0.000000 46 H 8.423861 7.820407 4.765318 7.320180 4.294493 47 H 13.174202 11.229092 4.716386 11.492212 2.455403 48 H 10.457909 10.006208 6.316238 8.898996 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833519 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2702472079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2281191290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1627 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2699 1513. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 4 cycles NFock= 4 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 0.000000444 -0.000003099 -0.000002106 2 9 0.000000356 -0.000002061 -0.000000384 3 9 -0.000000359 0.000001832 0.000000295 4 8 -0.000000142 0.000001622 0.000000443 5 7 0.000000138 -0.000000721 0.000002958 6 7 0.000000025 -0.000000589 -0.000001432 7 7 0.000000015 0.000000526 0.000003751 8 7 0.000000179 -0.000000572 0.000005121 9 7 -0.000000385 0.000001730 -0.000000294 10 6 -0.000000093 0.000000213 0.000000382 11 6 0.000000013 -0.000000241 -0.000001616 12 6 0.000000181 -0.000001328 0.000001298 13 6 -0.000000025 0.000000505 0.000000337 14 6 -0.000000198 0.000001104 -0.000002743 15 6 0.000000198 -0.000001063 -0.000001723 16 6 0.000000074 -0.000000651 -0.000000118 17 6 -0.000000442 0.000002199 0.000000306 18 6 0.000000249 -0.000001237 -0.000001641 19 6 -0.000000163 -0.000000208 -0.000000242 20 6 -0.000000507 0.000002598 0.000000550 21 6 0.000000317 -0.000001811 0.000003813 22 6 0.000000421 -0.000002905 -0.000001890 23 6 0.000000003 0.000001280 0.000000390 24 6 0.000000132 -0.000000734 -0.000001371 25 6 0.000000086 0.000000448 0.000004839 26 6 0.000000089 -0.000001519 -0.000001754 27 6 -0.000000199 0.000000689 -0.000000504 28 6 0.000000070 -0.000001070 -0.000001371 29 6 -0.000000358 0.000001528 -0.000000491 30 6 -0.000000204 0.000000538 -0.000000771 31 6 0.000000230 0.000001487 -0.000000808 32 1 0.000000159 -0.000001326 -0.000001970 33 1 0.000000200 -0.000001385 0.000001389 34 1 0.000000429 -0.000002297 0.000000982 35 1 -0.000000358 0.000001962 -0.000002469 36 1 -0.000000317 0.000001565 -0.000002792 37 1 -0.000000152 0.000000642 -0.000004026 38 1 -0.000000137 0.000001645 0.000001665 39 1 -0.000000473 0.000003158 0.000000710 40 1 0.000000234 -0.000001115 -0.000000272 41 1 -0.000000586 0.000003828 0.000000803 42 1 0.000000435 -0.000002608 0.000003338 43 1 0.000000565 -0.000003916 -0.000002059 44 1 -0.000000169 0.000001482 0.000005874 45 1 0.000000416 -0.000002721 -0.000002313 46 1 -0.000000268 0.000001528 -0.000000358 47 1 0.000000276 -0.000001603 -0.000001812 48 1 -0.000000404 0.000002671 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001627 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 0.000000076 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 2.09D-11 DEPred=-5.47D-11 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.10542923D-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= 3.08488915D-03 Quartic linear search produced a step of -0.67248. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 -0.00000 0.00000 -0.00000 3.24247 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 -0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 -0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 -0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 -0.00000 0.00000 0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R28 2.06451 0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 -0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 0.00000 1.87449 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.894128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761004 -1.705551 2.595683 2 9 0 -3.549861 -0.990124 1.769173 3 9 0 -6.992511 -0.954768 -1.395882 4 8 0 -0.814897 0.233589 -1.268215 5 7 0 -2.115206 2.018406 0.699888 6 7 0 1.554678 -1.054369 0.250362 7 7 0 -1.846363 2.725108 -0.422566 8 7 0 -3.654786 3.571706 0.625245 9 7 0 8.629471 0.996643 -1.668667 10 6 0 -1.513364 -0.223585 -0.136426 11 6 0 -0.879284 -1.582883 0.286745 12 6 0 -1.363344 0.816521 1.001546 13 6 0 -2.998601 -0.432834 -0.467602 14 6 0 -0.818258 -2.562419 -0.889777 15 6 0 0.488376 -1.411248 0.896976 16 6 0 -3.943182 -0.800828 0.488950 17 6 0 -3.470807 -0.251725 -1.767520 18 6 0 2.657449 -0.985978 1.075777 19 6 0 -5.286572 -0.982312 0.210849 20 6 0 -4.810224 -0.423496 -2.099737 21 6 0 -3.199256 2.529241 1.301075 22 6 0 2.415493 -1.303205 2.383776 23 6 0 -5.696062 -0.785854 -1.098633 24 6 0 3.952189 -0.574307 0.499656 25 6 0 -2.796588 3.644121 -0.421182 26 6 0 5.150542 -0.725514 1.208340 27 6 0 3.987684 -0.017247 -0.784450 28 6 0 6.355408 -0.321152 0.656533 29 6 0 5.187285 0.388606 -1.347577 30 6 0 6.376822 0.239193 -0.626052 31 6 0 7.622627 0.657859 -1.202969 32 1 0 -1.531815 -1.999892 1.058741 33 1 0 -0.308639 1.079683 1.102026 34 1 0 -1.729307 0.428591 1.951050 35 1 0 -0.158125 -2.178144 -1.668080 36 1 0 -1.813820 -2.714007 -1.313566 37 1 0 -0.436531 -3.528289 -0.550785 38 1 0 -1.009715 1.181061 -1.368045 39 1 0 -2.757256 0.025029 -2.533758 40 1 0 -5.983814 -1.264664 0.989170 41 1 0 -5.164380 -0.280491 -3.113267 42 1 0 -3.607914 2.119698 2.213433 43 1 0 3.100204 -1.310105 3.218780 44 1 0 -2.865111 4.390452 -1.199325 45 1 0 5.151558 -1.173623 2.195733 46 1 0 3.060951 0.095229 -1.334429 47 1 0 7.278855 -0.442942 1.210993 48 1 0 5.206598 0.821636 -2.341220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447305 0.000000 3 F 8.752900 4.676607 0.000000 4 O 4.601460 4.266524 6.292171 0.000000 5 N 5.072916 3.500408 6.084416 2.958007 0.000000 6 N 2.560173 5.326090 8.704854 3.095124 4.807501 7 N 5.961454 4.637734 6.400912 2.826077 1.353370 8 N 7.157602 4.704239 5.976147 4.774221 2.188291 9 N 9.348759 12.810235 15.745753 9.483601 11.049984 10 C 3.851415 2.892440 5.669383 1.406347 2.467419 11 C 2.834923 3.111421 6.371602 2.391991 3.829814 12 C 3.662647 2.938379 6.369666 2.406744 1.449421 13 C 5.013797 2.370152 4.133453 2.419435 2.855170 14 C 3.921317 4.123564 6.400163 2.821505 5.019270 15 C 1.745436 4.152763 7.837681 3.015305 4.310454 16 C 5.233184 1.352592 3.588132 3.734143 3.366611 17 C 6.249750 3.613817 3.610372 2.745668 3.616525 18 C 2.534640 6.245920 9.961516 4.363351 5.652066 19 C 6.540924 2.333366 2.343623 4.864352 4.393293 20 C 7.397920 4.108290 2.353728 4.133501 4.589543 21 C 5.940803 3.567627 5.813835 4.190040 1.340725 22 C 1.715843 6.005098 10.144839 5.112162 5.864794 23 C 7.495833 3.587786 1.340772 4.989368 4.890918 24 C 3.982047 7.620061 11.114147 5.148123 6.601177 25 C 7.097671 5.180859 6.301237 4.034389 2.089026 26 C 4.706723 8.722475 12.421283 6.529905 7.783233 27 C 4.968614 8.017609 11.037095 4.833397 6.602455 28 C 6.080643 9.989988 13.519646 7.444842 8.787874 29 C 6.287031 9.378313 12.253751 6.004707 7.757238 30 C 6.760104 10.285298 13.444599 7.220334 8.777144 31 C 8.191296 11.677927 14.705103 8.448436 10.014857 32 H 2.775941 2.365767 6.077554 3.304109 4.076253 33 H 3.336567 3.903166 7.419749 2.567141 2.075235 34 H 3.342419 2.315221 6.388814 3.352288 2.059571 35 H 4.387233 4.972924 6.948350 2.531343 5.200814 36 H 4.788416 3.935592 5.469967 3.112592 5.151753 37 H 3.828410 4.638676 7.093524 3.848324 5.928572 38 H 5.213359 4.583505 6.352668 0.972432 2.489900 39 H 6.456333 4.491545 4.493568 2.327629 3.852564 40 H 6.947506 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597330 4.752526 5.396530 42 H 5.819459 3.141931 5.825375 4.845640 2.128205 43 H 2.452851 6.813744 11.103344 6.151758 6.680142 44 H 8.044380 6.183159 6.756141 4.635475 3.129852 45 H 4.440705 8.713800 12.665938 7.041148 8.076661 46 H 4.896769 7.383303 10.108331 3.878881 5.884697 47 H 6.781882 10.856891 14.516531 8.491937 9.724600 48 H 7.107952 9.841411 12.363961 6.144553 8.018068 6 7 8 9 10 6 N 0.000000 7 N 5.128777 0.000000 8 N 6.977078 2.255001 0.000000 9 N 7.611966 10.690343 12.759151 0.000000 10 C 3.201982 2.981200 4.423806 10.330238 0.000000 11 C 2.490948 4.471818 5.864110 10.044601 1.558469 12 C 3.546739 2.429837 3.603241 10.344991 1.548969 13 C 4.651250 3.361886 4.202526 11.777012 1.536031 14 C 3.033968 5.406776 6.925942 10.125867 2.553597 15 C 1.297101 4.929669 6.486097 8.868928 2.546650 16 C 5.508872 4.202350 4.384154 12.882462 2.574552 17 C 5.474630 3.648185 4.514177 12.164905 2.548105 18 C 1.379164 6.025074 7.798703 6.864969 4.409803 19 C 6.841743 5.097177 4.855258 14.181152 3.864371 20 C 6.814172 4.638004 4.972143 13.521391 3.842374 21 C 6.045341 2.199915 1.323249 12.291746 3.533651 22 C 2.313953 6.501252 7.981571 7.766925 4.790920 23 C 7.380048 5.253961 5.111447 14.447253 4.328620 24 C 2.457777 6.734971 8.664367 5.389478 5.513608 25 C 6.438967 1.321936 1.355270 11.794922 4.084960 26 C 3.735787 7.970152 9.815289 4.831764 6.816742 27 C 2.840066 6.456591 8.560091 4.832805 5.542927 28 C 4.873356 8.815509 10.740545 3.509202 7.909228 29 C 4.222727 7.469075 9.602414 3.510193 6.836693 30 C 5.068972 8.593134 10.644460 2.595227 7.918897 31 C 6.470232 9.723390 11.790374 1.159907 9.240173 32 H 3.327751 4.961737 5.978095 10.939365 2.141035 33 H 2.958286 2.719632 4.199308 9.358069 2.164170 34 H 3.984478 3.304807 3.917193 10.987689 2.197616 35 H 2.806597 5.333229 7.109624 9.343507 2.828947 36 H 4.067806 5.511707 6.830690 11.088614 2.770945 37 H 3.275215 6.411634 7.883536 10.193972 3.500334 38 H 3.767293 1.994490 4.084701 9.645636 1.934833 39 H 5.244921 3.546447 4.833609 11.460801 2.712246 40 H 7.577528 5.918597 5.380269 15.024171 4.726070 41 H 7.553716 5.223288 5.576268 13.927967 4.711129 42 H 6.370299 3.227705 2.152409 12.887418 3.924277 43 H 3.356420 7.349208 8.728595 7.731819 5.807145 44 H 7.161159 2.101088 2.150113 11.994316 4.924054 45 H 4.090994 8.427721 10.126019 5.633784 7.124796 46 H 2.470222 5.641762 7.811999 5.650901 4.739326 47 H 5.836340 9.796666 11.662118 3.491277 8.897572 48 H 4.855122 7.553059 9.740992 3.492708 7.149231 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910430 3.076892 0.000000 15 C 1.507427 2.898751 3.870191 2.494990 0.000000 16 C 3.168592 3.087740 1.393788 3.843077 4.491972 17 C 3.564825 3.640092 1.394835 3.625707 4.911126 18 C 3.672512 4.406960 5.888879 4.292914 2.217589 19 C 4.448666 4.387792 2.448884 4.865587 5.831362 20 C 4.742549 4.799644 2.438428 4.687727 6.166937 21 C 4.829151 2.528577 3.455773 6.032743 5.411967 22 C 3.915522 4.547902 6.180641 4.770631 2.436396 23 C 5.075025 5.074524 2.792690 5.195457 6.528464 24 C 4.940211 5.517353 7.019194 5.351662 3.585572 25 C 5.612378 3.474718 4.082221 6.531042 6.171328 26 C 6.159807 6.697115 8.324841 6.588087 4.722602 27 C 5.223605 5.702495 7.005803 5.439308 4.124995 28 C 7.353195 7.809768 9.421977 7.673060 5.972285 29 C 6.584910 6.972247 8.273926 6.707062 5.509740 30 C 7.536858 7.930483 9.400813 7.725786 6.302171 31 C 8.917548 9.253796 10.702377 9.039736 7.719359 32 H 1.093468 2.822027 2.633791 2.149959 2.110413 33 H 2.842460 1.091674 3.462273 4.182332 2.623360 34 H 2.745629 1.089025 2.864094 4.224505 3.068256 35 H 2.166967 4.188971 3.543382 1.090504 2.754198 36 H 2.171127 4.245857 2.706125 1.092575 3.447287 37 H 2.163814 4.705964 4.019076 1.092491 2.726413 38 H 3.224086 2.423407 2.714981 3.778762 3.754286 39 H 3.750653 3.881729 2.129997 3.627296 4.936290 40 H 5.162451 5.067566 3.424270 5.647794 6.474507 41 H 5.623020 5.708151 3.422477 5.388866 7.022415 42 H 4.986649 2.864443 3.751617 6.271708 5.565989 43 H 4.950511 5.418665 7.180142 5.814024 3.496090 44 H 6.467817 4.457815 4.880300 7.254505 7.021401 45 H 6.338989 6.915975 8.606231 6.862057 4.846493 46 H 4.579270 5.054842 6.143973 4.723248 3.723812 47 H 8.289085 8.736002 10.413640 8.629523 6.866355 48 H 7.051657 7.371448 8.509373 7.060978 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629252 6.795512 0.000000 19 C 1.383825 2.782930 7.990969 0.000000 20 C 2.755983 1.390652 8.134275 2.424456 0.000000 21 C 3.507468 4.150155 6.834363 4.228059 4.783241 22 C 6.653984 7.279244 1.367493 8.009144 8.549080 23 C 2.365001 2.384211 8.634191 1.386009 1.384998 24 C 7.898627 7.768205 1.475717 9.252274 9.141087 25 C 4.679807 4.176699 7.309256 5.291821 4.839193 26 C 9.122446 9.132791 2.510165 10.487816 10.500069 27 C 8.070575 7.526651 2.483628 9.377301 8.904954 28 C 10.311118 10.121035 3.780564 11.669253 11.501254 29 C 9.388984 8.691888 3.763270 10.677536 10.058601 30 C 10.432035 9.925711 4.269777 11.757008 11.303137 31 C 11.779572 11.144969 5.705075 13.089555 12.511967 32 H 2.752655 3.847535 4.310249 3.981531 4.817569 33 H 4.137884 4.472833 3.614599 5.461303 5.724954 34 H 2.924115 4.162140 4.691560 4.203936 5.160133 35 H 4.569074 3.833384 4.108220 5.591185 4.990706 36 H 3.382824 3.002417 5.356052 4.169245 3.852654 37 H 4.562532 4.628514 4.322241 5.530369 5.582848 38 H 3.997693 2.875662 4.910847 5.046245 4.189731 39 H 3.350407 1.082991 6.585584 3.865882 2.145747 40 H 2.151637 3.865306 8.646190 1.082430 3.409725 41 H 3.839016 2.163343 8.900945 3.399592 1.083106 42 H 3.408185 4.635778 7.084791 4.055947 5.149449 43 H 7.571038 8.316341 2.212137 8.915890 9.573273 44 H 5.564342 4.715880 8.036216 6.059592 5.269564 45 H 9.261014 9.534277 2.740454 10.626895 10.874321 46 H 7.292839 6.555288 2.672249 8.557459 7.925286 47 H 11.250936 11.156314 4.655165 12.616702 12.534239 48 H 9.713945 8.762339 4.630496 10.948694 10.096801 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.794006 8.842632 0.000000 24 C 7.836928 2.538235 9.782025 0.000000 25 C 2.090758 7.714248 5.337656 8.011808 0.000000 26 C 8.962207 3.032470 11.089390 1.400410 9.214441 27 C 7.904816 3.763394 9.719279 1.400180 7.717766 28 C 9.991586 4.412566 12.187473 2.421603 10.032143 29 C 9.051616 4.946520 10.949364 2.421763 8.671725 30 C 10.032916 5.208665 12.125534 2.794252 9.787081 31 C 11.264345 6.620028 13.397114 4.229572 10.866876 32 H 4.832404 4.221650 4.844492 5.693783 5.970319 33 H 3.239831 3.839523 6.111256 4.610118 3.884120 34 H 2.644985 4.512841 5.148843 5.949096 4.135965 35 H 6.342226 4.879197 5.738596 4.915898 6.512681 36 H 6.020584 5.792045 4.340019 6.411938 6.495227 37 H 6.910551 4.657970 5.956824 5.393542 7.551830 38 H 3.706195 5.655068 5.089517 5.584811 3.186868 39 H 4.601346 7.259730 3.369525 7.387655 4.190746 40 H 4.716435 8.514386 2.161245 9.971979 6.020272 41 H 5.589519 9.419018 2.144021 9.810778 5.315670 42 H 1.080335 6.930131 4.875693 8.206695 3.150129 43 H 7.622425 1.079864 9.812705 2.942943 8.518558 44 H 3.134926 8.552259 5.900726 8.602961 1.080376 45 H 9.178655 2.745579 11.343459 2.162023 9.655668 46 H 7.215295 4.024585 8.804384 2.146265 6.909371 47 H 10.891869 5.076196 13.183339 3.404404 10.994664 48 H 9.318831 5.884795 11.090358 3.404816 8.700802 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147609 8.073923 7.526061 8.390385 33 H 5.750887 4.818759 6.824246 6.056676 6.956153 34 H 7.015405 6.353402 8.221953 7.663014 8.508035 35 H 6.210143 4.757942 7.160892 5.938379 7.045202 36 H 7.669189 6.419496 8.737468 7.657861 8.733882 37 H 6.493493 5.652936 7.607482 6.899583 7.785972 38 H 6.944174 5.172090 7.784639 6.247496 7.483221 39 H 8.780654 6.968219 9.661183 8.040830 9.333627 40 H 11.149557 10.204536 12.379713 11.532005 12.556108 41 H 11.192495 9.447379 12.120997 10.522468 11.817600 42 H 9.263693 8.440790 10.375427 9.645362 10.549594 43 H 2.930444 4.299413 4.259049 5.300297 5.283870 44 H 9.809212 8.158476 10.519572 8.993210 10.147656 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270183 3.313882 0.000000 34 H 9.872136 2.594753 1.778499 0.000000 35 H 8.294538 3.058488 4.278969 4.728824 0.000000 36 H 10.021390 2.493457 4.742651 4.532193 1.775994 37 H 9.104900 2.475120 4.897096 4.856681 1.774472 38 H 8.649759 4.034890 2.569637 3.478565 3.478432 39 H 10.483962 4.302100 4.508541 4.618770 3.515516 40 H 13.915345 4.512837 6.141361 4.679012 6.467927 41 H 12.962920 5.792885 6.572441 6.160343 5.545470 42 H 11.829363 4.755473 3.633466 2.541231 6.740819 43 H 6.623976 5.157244 4.670326 5.287190 5.937305 44 H 11.132157 6.907462 4.774197 5.187606 7.119969 45 H 4.583851 6.829564 6.007274 7.069177 6.643105 46 H 4.598122 5.586617 4.273125 5.818253 3.954997 47 H 2.675286 8.948474 7.739531 9.080432 8.161413 48 H 2.675750 8.057727 6.506948 8.166079 6.183207 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977576 4.813984 0.000000 39 H 3.143447 4.684445 2.397748 0.000000 40 H 4.979160 6.186099 6.023263 4.948233 0.000000 41 H 4.515216 6.282282 4.737423 2.494679 4.297680 42 H 6.246855 7.042609 4.523126 5.258050 4.312497 43 H 6.830866 5.624807 6.643516 8.317699 9.353748 44 H 7.182729 8.308133 3.710950 4.566099 6.818809 45 H 7.950123 6.656917 7.497088 9.292695 11.200919 46 H 5.626334 5.096701 4.213132 5.940946 9.436959 47 H 9.706075 8.494140 8.831151 10.722205 13.289953 48 H 7.927365 7.346592 6.302286 8.005912 11.860416 41 42 43 44 45 41 H 0.000000 42 H 6.046257 0.000000 43 H 10.462230 7.600863 0.000000 44 H 5.546848 4.165933 9.359539 0.000000 45 H 11.636225 9.358131 2.296368 10.332102 0.000000 46 H 8.423865 7.820458 4.765314 7.320205 4.294493 47 H 13.174207 11.229148 4.716387 11.492232 2.455403 48 H 10.457913 10.006271 6.316234 8.899037 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833527 0.0627588 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2696205395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2274924795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-54439.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000516 -0.000003143 -0.000002000 2 9 0.000000343 -0.000002154 -0.000000433 3 9 -0.000000183 0.000001747 0.000000323 4 8 -0.000000211 0.000001512 0.000000582 5 7 0.000000101 -0.000000900 0.000002994 6 7 0.000000028 -0.000000314 -0.000001482 7 7 0.000000148 0.000000754 0.000003588 8 7 0.000000180 -0.000001006 0.000005093 9 7 -0.000000252 0.000001734 -0.000000380 10 6 0.000000073 0.000000184 -0.000000027 11 6 0.000000055 -0.000000474 -0.000001655 12 6 0.000000299 -0.000001267 0.000001377 13 6 -0.000000025 0.000000721 0.000000213 14 6 -0.000000195 0.000000974 -0.000002815 15 6 0.000000200 -0.000001116 -0.000001688 16 6 -0.000000068 -0.000000484 0.000000106 17 6 -0.000000406 0.000002085 0.000000310 18 6 0.000000118 -0.000001401 -0.000001559 19 6 0.000000095 -0.000000250 -0.000000081 20 6 -0.000000434 0.000002593 0.000000577 21 6 0.000000071 -0.000001299 0.000003787 22 6 0.000000397 -0.000002867 -0.000001878 23 6 -0.000000287 0.000001403 0.000000216 24 6 0.000000132 -0.000000686 -0.000001265 25 6 0.000000007 0.000000510 0.000005059 26 6 0.000000251 -0.000001497 -0.000001688 27 6 -0.000000124 0.000000839 -0.000000781 28 6 0.000000090 -0.000000856 -0.000001482 29 6 -0.000000166 0.000001380 -0.000000445 30 6 -0.000000066 0.000000607 -0.000000926 31 6 -0.000000346 0.000001271 -0.000000496 32 1 0.000000117 -0.000001192 -0.000001979 33 1 0.000000271 -0.000001302 0.000001471 34 1 0.000000378 -0.000002379 0.000000964 35 1 -0.000000355 0.000001965 -0.000002445 36 1 -0.000000308 0.000001585 -0.000002797 37 1 -0.000000184 0.000000642 -0.000004025 38 1 -0.000000299 0.000001638 0.000001718 39 1 -0.000000456 0.000003117 0.000000677 40 1 0.000000179 -0.000001136 -0.000000275 41 1 -0.000000590 0.000003819 0.000000778 42 1 0.000000498 -0.000002638 0.000003282 43 1 0.000000592 -0.000003942 -0.000002066 44 1 -0.000000116 0.000001449 0.000005925 45 1 0.000000390 -0.000002666 -0.000002254 46 1 -0.000000252 0.000001437 -0.000000397 47 1 0.000000221 -0.000001562 -0.000001781 48 1 -0.000000427 0.000002565 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000145 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= -1.96D-11 DEPred=-2.89D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00308 0.00419 0.00485 0.00555 0.00681 Eigenvalues --- 0.00867 0.01103 0.01337 0.01535 0.01676 Eigenvalues --- 0.01864 0.01941 0.02006 0.02100 0.02122 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02261 0.02285 Eigenvalues --- 0.02287 0.02315 0.02333 0.02456 0.02517 Eigenvalues --- 0.02567 0.02818 0.03805 0.04213 0.04738 Eigenvalues --- 0.05010 0.05420 0.05468 0.05621 0.05675 Eigenvalues --- 0.05825 0.06012 0.06603 0.07111 0.07328 Eigenvalues --- 0.07949 0.08662 0.09213 0.09362 0.12797 Eigenvalues --- 0.14622 0.15368 0.15505 0.15953 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16014 0.16020 Eigenvalues --- 0.16052 0.16179 0.16220 0.16463 0.17312 Eigenvalues --- 0.18306 0.20098 0.22048 0.22127 0.22586 Eigenvalues --- 0.22979 0.23125 0.23341 0.24100 0.24232 Eigenvalues --- 0.24624 0.24917 0.24982 0.25341 0.25370 Eigenvalues --- 0.25910 0.25976 0.26777 0.27804 0.28385 Eigenvalues --- 0.29263 0.29622 0.30579 0.31423 0.32277 Eigenvalues --- 0.33260 0.33668 0.33824 0.34526 0.34541 Eigenvalues --- 0.34638 0.34729 0.34786 0.35183 0.35450 Eigenvalues --- 0.35500 0.35544 0.35558 0.35658 0.35694 Eigenvalues --- 0.35765 0.35887 0.36086 0.36384 0.36502 Eigenvalues --- 0.36982 0.40929 0.42248 0.42869 0.43253 Eigenvalues --- 0.43652 0.44218 0.44838 0.46112 0.46741 Eigenvalues --- 0.47020 0.47686 0.47754 0.48008 0.48523 Eigenvalues --- 0.48836 0.49497 0.49917 0.50722 0.52412 Eigenvalues --- 0.52711 0.53647 0.55275 0.56505 0.61394 Eigenvalues --- 0.65930 0.66796 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.59979881D-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= 3.08488915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 0.00000 0.00000 0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 0.00000 0.00000 0.00000 0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 0.00000 0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R41 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R48 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 R49 2.64421 -0.00000 0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 -0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 0.00000 0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 0.00000 0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 -0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 -0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 -0.00000 0.00000 0.00000 0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 -0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 0.00000 0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 0.00000 -0.00000 -0.00000 1.89809 A35 1.89239 -0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 0.00000 0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 0.00000 0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 -0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 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0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 0.00000 0.00000 2.08867 A79 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A81 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00001 0.00001 3.12245 D5 -2.84102 0.00000 0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 -0.00000 0.00000 -0.00001 -0.00001 1.35832 D8 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03713 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02875 -0.00000 0.00000 0.00000 0.00000 -1.02875 D11 1.05701 -0.00000 0.00000 0.00000 0.00000 1.05701 D12 3.12070 -0.00000 0.00000 0.00000 0.00000 3.12070 D13 1.97176 -0.00000 0.00000 -0.00001 -0.00001 1.97174 D14 -2.22567 -0.00000 0.00000 -0.00001 -0.00001 -2.22568 D15 -0.16198 -0.00000 0.00000 -0.00001 -0.00001 -0.16199 D16 -0.01635 0.00000 0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00001 0.00001 -3.02862 D19 0.11914 -0.00000 0.00000 0.00001 0.00001 0.11915 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 -3.12645 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D24 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D25 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 -0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D30 -0.91780 -0.00000 0.00000 -0.00001 -0.00001 -0.91781 D31 1.25300 -0.00000 0.00000 -0.00001 -0.00001 1.25299 D32 -2.98440 -0.00000 0.00000 -0.00001 -0.00001 -2.98441 D33 -2.98849 -0.00000 0.00000 -0.00001 -0.00001 -2.98850 D34 -0.81769 -0.00000 0.00000 -0.00001 -0.00001 -0.81769 D35 1.22810 -0.00000 0.00000 -0.00001 -0.00001 1.22809 D36 1.17815 -0.00000 0.00000 -0.00001 -0.00001 1.17814 D37 -2.93424 0.00000 0.00000 -0.00001 -0.00001 -2.93424 D38 -0.88846 -0.00000 0.00000 -0.00001 -0.00001 -0.88846 D39 1.23164 0.00000 0.00000 0.00001 0.00001 1.23165 D40 -0.85245 -0.00000 0.00000 0.00001 0.00001 -0.85244 D41 -2.95949 -0.00000 0.00000 0.00001 0.00001 -2.95948 D42 -2.99693 0.00000 0.00000 0.00001 0.00001 -2.99692 D43 1.20217 0.00000 0.00000 0.00001 0.00001 1.20218 D44 -0.90487 0.00000 0.00000 0.00001 0.00001 -0.90486 D45 -0.88696 0.00000 0.00000 0.00001 0.00001 -0.88695 D46 -2.97105 -0.00000 0.00000 0.00001 0.00001 -2.97104 D47 1.20510 -0.00000 0.00000 0.00001 0.00001 1.20510 D48 -3.06856 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D49 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06724 D50 1.15203 -0.00000 0.00000 -0.00001 -0.00001 1.15201 D51 -1.99535 -0.00000 0.00000 -0.00001 -0.00001 -1.99536 D52 -0.96662 0.00000 0.00000 -0.00001 -0.00001 -0.96663 D53 2.16918 0.00000 0.00000 -0.00001 -0.00001 2.16918 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10935 D59 1.02124 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93037 -0.00000 0.00000 -0.00004 -0.00004 1.93033 D64 -1.22091 -0.00000 0.00000 -0.00004 -0.00004 -1.22095 D65 -2.17150 -0.00000 0.00000 -0.00004 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-0.00000 3.13446 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D86 -3.12321 -0.00000 0.00000 -0.00001 -0.00001 -3.12321 D87 3.13046 0.00000 0.00000 0.00002 0.00002 3.13048 D88 0.00404 0.00000 0.00000 0.00001 0.00001 0.00405 D89 -2.92710 -0.00000 0.00000 -0.00004 -0.00004 -2.92714 D90 0.21616 -0.00000 0.00000 -0.00005 -0.00005 0.21612 D91 0.22935 -0.00000 0.00000 -0.00005 -0.00005 0.22930 D92 -2.91057 -0.00000 0.00000 -0.00006 -0.00006 -2.91063 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D101 -3.13044 -0.00000 0.00000 -0.00001 -0.00001 -3.13045 D102 0.02449 -0.00000 0.00000 -0.00001 -0.00001 0.02448 D103 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D105 3.13255 0.00000 0.00000 0.00001 0.00001 3.13256 D106 -0.00672 0.00000 0.00000 0.00001 0.00001 -0.00671 D107 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00741 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D116 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D117 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D118 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.153120D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705470 2.595688 2 9 0 -3.549861 -0.990177 1.769151 3 9 0 -6.992493 -0.954817 -1.395922 4 8 0 -0.814901 0.233654 -1.268192 5 7 0 -2.115264 2.018413 0.699933 6 7 0 1.554694 -1.054337 0.250358 7 7 0 -1.846433 2.725137 -0.422511 8 7 0 -3.654889 3.571668 0.625298 9 7 0 8.629536 0.996469 -1.668712 10 6 0 -1.513369 -0.223551 -0.136416 11 6 0 -0.879269 -1.582846 0.286737 12 6 0 -1.363376 0.816540 1.001574 13 6 0 -2.998600 -0.432820 -0.467606 14 6 0 -0.818229 -2.562366 -0.889797 15 6 0 0.488388 -1.411200 0.896973 16 6 0 -3.943179 -0.800858 0.488932 17 6 0 -3.470802 -0.251689 -1.767522 18 6 0 2.657462 -0.985936 1.075778 19 6 0 -5.286563 -0.982365 0.210817 20 6 0 -4.810215 -0.423478 -2.099751 21 6 0 -3.199334 2.529207 1.301118 22 6 0 2.415495 -1.303134 2.383783 23 6 0 -5.696050 -0.785882 -1.098662 24 6 0 3.952210 -0.574298 0.499652 25 6 0 -2.796685 3.644122 -0.421121 26 6 0 5.150552 -0.725456 1.208366 27 6 0 3.987727 -0.017328 -0.784492 28 6 0 6.355428 -0.321138 0.656549 29 6 0 5.187339 0.388481 -1.347629 30 6 0 6.376864 0.239114 -0.626075 31 6 0 7.622681 0.657729 -1.203004 32 1 0 -1.531797 -1.999872 1.058727 33 1 0 -0.308677 1.079723 1.102061 34 1 0 -1.729334 0.428586 1.951070 35 1 0 -0.158099 -2.178074 -1.668093 36 1 0 -1.813789 -2.713960 -1.313589 37 1 0 -0.436491 -3.528236 -0.550815 38 1 0 -1.009739 1.181123 -1.368010 39 1 0 -2.757253 0.025101 -2.533750 40 1 0 -5.983804 -1.264753 0.989127 41 1 0 -5.164368 -0.280454 -3.113279 42 1 0 -3.607986 2.119640 2.213468 43 1 0 3.100201 -1.310024 3.218790 44 1 0 -2.865224 4.390462 -1.199255 45 1 0 5.151551 -1.173493 2.195792 46 1 0 3.061004 0.095112 -1.334494 47 1 0 7.278866 -0.442893 1.211033 48 1 0 5.206669 0.821439 -2.341303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447288 0.000000 3 F 8.752895 4.676608 0.000000 4 O 4.601440 4.266524 6.292172 0.000000 5 N 5.072880 3.500416 6.084412 2.958009 0.000000 6 N 2.560173 5.326099 8.704858 3.095140 4.807546 7 N 5.961421 4.637738 6.400900 2.826079 1.353370 8 N 7.157565 4.704238 5.976119 4.774219 2.188291 9 N 9.348762 12.810284 15.745784 9.483653 11.050138 10 C 3.851396 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111409 6.371599 2.391991 3.829814 12 C 3.662612 2.938387 6.369666 2.406744 1.449421 13 C 5.013785 2.370152 4.133453 2.419436 2.855166 14 C 3.921333 4.123541 6.400150 2.821511 5.019270 15 C 1.745436 4.152759 7.837680 3.015302 4.310460 16 C 5.233173 1.352592 3.588132 3.734143 3.366613 17 C 6.249742 3.613817 3.610372 2.745670 3.616515 18 C 2.534641 6.245930 9.961521 4.363358 5.652104 19 C 6.540915 2.333367 2.343623 4.864353 4.393295 20 C 7.397914 4.108290 2.353728 4.133503 4.589534 21 C 5.940765 3.567631 5.813820 4.190040 1.340725 22 C 1.715843 6.005097 10.144838 5.112151 5.864793 23 C 7.495827 3.587787 1.340772 4.989370 4.890914 24 C 3.982048 7.620082 11.114159 5.148146 6.601249 25 C 7.097636 5.180859 6.301212 4.034388 2.089026 26 C 4.706720 8.722485 12.421291 6.529920 7.783277 27 C 4.968619 8.017654 11.037118 4.833445 6.602594 28 C 6.080642 9.990008 13.519660 7.444867 8.787946 29 C 6.287035 9.378363 12.253779 6.004761 7.757396 30 C 6.760107 10.285336 13.444622 7.220376 8.777268 31 C 8.191299 11.677971 14.705130 8.448484 10.014999 32 H 2.775943 2.365749 6.077553 3.304109 4.076246 33 H 3.336532 3.903174 7.419748 2.567137 2.075235 34 H 3.342382 2.315233 6.388819 3.352288 2.059572 35 H 4.387247 4.972907 6.948337 2.531352 5.200821 36 H 4.788430 3.935564 5.469950 3.112599 5.151748 37 H 3.828440 4.638649 7.093508 3.848330 5.928571 38 H 5.213335 4.583508 6.352666 0.972432 2.489905 39 H 6.456327 4.491545 4.493567 2.327631 3.852551 40 H 6.947497 2.570585 2.608059 5.835947 5.082166 41 H 8.350630 5.191191 2.597330 4.752528 5.396518 42 H 5.819419 3.141936 5.825365 4.845640 2.128205 43 H 2.452850 6.813742 11.103343 6.151745 6.680135 44 H 8.044347 6.183157 6.756110 4.635475 3.129852 45 H 4.440700 8.713794 12.665941 7.041150 8.076661 46 H 4.896777 7.383360 10.108359 3.878946 5.884872 47 H 6.781879 10.856903 14.516541 8.491957 9.724655 48 H 7.107959 9.841474 12.363996 6.144621 8.018264 6 7 8 9 10 6 N 0.000000 7 N 5.128825 0.000000 8 N 6.977123 2.255001 0.000000 9 N 7.611966 10.690521 12.759358 0.000000 10 C 3.202001 2.981198 4.423799 10.330290 0.000000 11 C 2.490948 4.471818 5.864102 10.044601 1.558469 12 C 3.546778 2.429837 3.603241 10.345100 1.548969 13 C 4.651263 3.361877 4.202508 11.777057 1.536031 14 C 3.033953 5.406778 6.925931 10.125822 2.553597 15 C 1.297101 4.929677 6.486102 8.868929 2.546652 16 C 5.508882 4.202346 4.384141 12.882506 2.574552 17 C 5.474641 3.648167 4.514148 12.164943 2.548106 18 C 1.379164 6.025114 7.798747 6.864971 4.409816 19 C 6.841749 5.097173 4.855241 14.181192 3.864370 20 C 6.814180 4.637986 4.972109 13.521425 3.842375 21 C 6.045384 2.199915 1.323248 12.291921 3.533646 22 C 2.313953 6.501253 7.981574 7.766929 4.790916 23 C 7.380055 5.253949 5.111420 14.447288 4.328620 24 C 2.457777 6.735051 8.664454 5.389479 5.513634 25 C 6.439014 1.321936 1.355270 11.795129 4.084954 26 C 3.735791 7.970204 9.815347 4.831763 6.816758 27 C 2.840063 6.456746 8.560256 4.832806 5.542977 28 C 4.873359 8.815594 10.740641 3.509201 7.909254 29 C 4.222724 7.469254 9.602610 3.510194 6.836747 30 C 5.068972 8.593275 10.644619 2.595227 7.918940 31 C 6.470232 9.723552 11.790560 1.159907 9.240221 32 H 3.327750 4.961731 5.978080 10.939363 2.141034 33 H 2.958338 2.719633 4.199312 9.358192 2.164170 34 H 3.984510 3.304807 3.917193 10.987788 2.197617 35 H 2.806582 5.333238 7.109621 9.343460 2.828949 36 H 4.067795 5.511703 6.830670 11.088571 2.770944 37 H 3.275190 6.411636 7.883525 10.193894 3.500334 38 H 3.767322 1.994494 4.084703 9.645731 1.934833 39 H 5.244934 3.546424 4.833578 11.460838 2.712248 40 H 7.577533 5.918596 5.380258 15.024211 4.726070 41 H 7.553724 5.223265 5.576229 13.927996 4.711130 42 H 6.370337 3.227705 2.152410 12.887582 3.924273 43 H 3.356420 7.349204 8.728594 7.731826 5.807139 44 H 7.161207 2.101088 2.150113 11.994544 4.924048 45 H 4.091002 8.427729 10.126025 5.633782 7.124798 46 H 2.470215 5.641957 7.812198 5.650902 4.739391 47 H 5.836344 9.796732 11.662194 3.491275 8.897591 48 H 4.855118 7.553283 9.741237 3.492711 7.149297 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910431 3.076886 0.000000 15 C 1.507427 2.898758 3.870192 2.494990 0.000000 16 C 3.168585 3.087744 1.393788 3.843061 4.491971 17 C 3.564829 3.640089 1.394835 3.625710 4.911129 18 C 3.672513 4.406990 5.888888 4.292906 2.217590 19 C 4.448660 4.387795 2.448884 4.865569 5.831360 20 C 4.742551 4.799641 2.438428 4.687726 6.166939 21 C 4.829145 2.528576 3.455760 6.032734 5.411971 22 C 3.915522 4.547899 6.180639 4.770635 2.436396 23 C 5.075023 5.074525 2.792690 5.195445 6.528464 24 C 4.940212 5.517410 7.019214 5.351642 3.585573 25 C 5.612374 3.474717 4.082203 6.531037 6.171334 26 C 6.159810 6.697147 8.324854 6.588086 4.722604 27 C 5.223604 5.702603 7.005842 5.439258 4.124995 28 C 7.353198 7.809821 9.421998 7.673047 5.972286 29 C 6.584909 6.972364 8.273970 6.707008 5.509740 30 C 7.536859 7.930573 9.400848 7.725750 6.302172 31 C 8.917548 9.253897 10.702417 9.039695 7.719360 32 H 1.093467 2.822022 2.633792 2.149959 2.110413 33 H 2.842464 1.091674 3.462272 4.182338 2.623370 34 H 2.745627 1.089025 2.864097 4.224503 3.068260 35 H 2.166967 4.188977 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706117 1.092575 3.447287 37 H 2.163814 4.705965 4.019071 1.092491 2.726414 38 H 3.224087 2.423409 2.714978 3.778767 3.754287 39 H 3.750662 3.881724 2.129998 3.627311 4.936295 40 H 5.162442 5.067572 3.424270 5.647771 6.474504 41 H 5.623024 5.708147 3.422477 5.388870 7.022418 42 H 4.986641 2.864442 3.751608 6.271696 5.565992 43 H 4.950510 5.418657 7.180138 5.814030 3.496089 44 H 6.467812 4.457815 4.880281 7.254500 7.021408 45 H 6.338995 6.915972 8.606234 6.862078 4.846497 46 H 4.579267 5.054979 6.144022 4.723176 3.723812 47 H 8.289088 8.736040 10.413656 8.629519 6.866356 48 H 7.051654 7.371591 8.509427 7.060907 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369876 0.000000 18 C 6.629261 6.795520 0.000000 19 C 1.383825 2.782930 7.990976 0.000000 20 C 2.755983 1.390652 8.134281 2.424456 0.000000 21 C 3.507461 4.150136 6.834403 4.228051 4.783220 22 C 6.653983 7.279242 1.367493 8.009143 8.549079 23 C 2.365001 2.384211 8.634197 1.386009 1.384998 24 C 7.898647 7.768221 1.475717 9.252290 9.141101 25 C 4.679796 4.176670 7.309300 5.291807 4.839160 26 C 9.122457 9.132804 2.510165 10.487825 10.500081 27 C 8.070614 7.526682 2.483629 9.377334 8.904979 28 C 10.311137 10.121055 3.780564 11.669270 11.501272 29 C 9.389028 8.691923 3.763271 10.677574 10.058630 30 C 10.432070 9.925740 4.269778 11.757038 11.303162 31 C 11.779612 11.145003 5.705076 13.089591 12.511997 32 H 2.752648 3.847541 4.310249 3.981525 4.817575 33 H 4.137888 4.472829 3.614639 5.461306 5.724950 34 H 2.924123 4.162141 4.691586 4.203944 5.160135 35 H 4.569061 3.833386 4.108212 5.591169 4.990703 36 H 3.382802 3.002421 5.356046 4.169221 3.852652 37 H 4.562513 4.628518 4.322226 5.530347 5.582847 38 H 3.997694 2.875655 4.910866 5.046246 4.189726 39 H 3.350408 1.082991 6.585593 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409724 41 H 3.839016 2.163343 8.900950 3.399592 1.083106 42 H 3.408180 4.635764 7.084827 4.055942 5.149433 43 H 7.571036 8.316337 2.212138 8.915888 9.573271 44 H 5.564329 4.715847 8.036261 6.059575 5.269526 45 H 9.261013 9.534284 2.740455 10.626894 10.874327 46 H 7.292889 6.555324 2.672251 8.557500 7.925316 47 H 11.250950 11.156330 4.655166 12.616714 12.534254 48 H 9.714001 8.762382 4.630497 10.948742 10.096838 21 22 23 24 25 21 C 0.000000 22 C 6.883699 0.000000 23 C 4.793990 8.842631 0.000000 24 C 7.837007 2.538236 9.782039 0.000000 25 C 2.090758 7.714250 5.337631 8.011896 0.000000 26 C 8.962256 3.032466 11.089400 1.400410 9.214501 27 C 7.904964 3.763399 9.719306 1.400180 7.717934 28 C 9.991668 4.412564 12.187488 2.421604 10.032240 29 C 9.051787 4.946525 10.949396 2.421763 8.671924 30 C 10.033054 5.208667 12.125560 2.794253 9.787242 31 C 11.264505 6.620031 13.397145 4.229573 10.867064 32 H 4.832390 4.221650 4.844492 5.693782 5.970307 33 H 3.239834 3.839522 6.111255 4.610189 3.884123 34 H 2.644986 4.512837 5.148848 5.949145 4.135965 35 H 6.342225 4.879201 5.738584 4.915878 6.512683 36 H 6.020568 5.792049 4.340004 6.411922 6.495213 37 H 6.910541 4.657979 5.956811 5.393508 7.551825 38 H 3.706198 5.655061 5.089515 5.584855 3.186870 39 H 4.601326 7.259729 3.369524 7.387673 4.190713 40 H 4.716433 8.514386 2.161245 9.971995 6.020264 41 H 5.589495 9.419017 2.144021 9.810790 5.315631 42 H 1.080335 6.930131 4.875682 8.206767 3.150129 43 H 7.622421 1.079864 9.812703 2.942945 8.518556 44 H 3.134926 8.552262 5.900697 8.603054 1.080376 45 H 9.178656 2.745569 11.343462 2.162023 9.655678 46 H 7.215477 4.024594 8.804417 2.146265 6.909576 47 H 10.891931 5.076192 13.183352 3.404404 10.994742 48 H 9.319045 5.884802 11.090398 3.404817 8.701053 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526059 8.390384 33 H 5.750927 4.818889 6.824309 6.056814 6.956260 34 H 7.015429 6.353497 8.221998 7.663119 8.508115 35 H 6.210144 4.757883 7.160881 5.938317 7.045164 36 H 7.669188 6.419452 8.737457 7.657812 8.733849 37 H 6.493484 5.652857 7.607455 6.899496 7.785910 38 H 6.944202 5.172180 7.784685 6.247597 7.483299 39 H 8.780669 6.968247 9.661204 8.040863 9.333656 40 H 11.149564 10.204569 12.379728 11.532044 12.556139 41 H 11.192507 9.447398 12.121013 10.522491 11.817621 42 H 9.263735 8.440927 10.375501 9.645520 10.549721 43 H 2.930438 4.299423 4.259047 5.300307 5.283876 44 H 9.809277 8.158651 10.519678 8.993422 10.147829 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270300 3.313881 0.000000 34 H 9.872227 2.594746 1.778499 0.000000 35 H 8.294494 3.058488 4.278980 4.728826 0.000000 36 H 10.021351 2.493457 4.742653 4.532188 1.775994 37 H 9.104829 2.475120 4.897103 4.856677 1.774471 38 H 8.649847 4.034889 2.569635 3.478566 3.478440 39 H 10.483995 4.302110 4.508534 4.618770 3.515529 40 H 13.915381 4.512828 6.141366 4.679022 6.467907 41 H 12.962946 5.792893 6.572435 6.160343 5.545471 42 H 11.829512 4.755457 3.633468 2.541230 6.740815 43 H 6.623983 5.157244 4.670320 5.287181 5.937311 44 H 11.132361 6.907451 4.774199 5.187606 7.119972 45 H 4.583849 6.829565 6.007273 7.069167 6.643130 46 H 4.598122 5.586616 4.273291 5.818374 3.954906 47 H 2.675286 8.948472 7.739577 9.080462 8.161413 48 H 2.675750 8.057725 6.507113 8.166207 6.183124 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977579 4.813988 0.000000 39 H 3.143465 4.684460 2.397737 0.000000 40 H 4.979130 6.186070 6.023265 4.948233 0.000000 41 H 4.515221 6.282287 4.737416 2.494678 4.297680 42 H 6.246837 7.042595 4.523128 5.258034 4.312498 43 H 6.830871 5.624818 6.643505 8.317695 9.353747 44 H 7.182715 8.308128 3.710951 4.566061 6.818798 45 H 7.950142 6.656943 7.497093 9.292706 11.200916 46 H 5.626271 5.096594 4.213252 5.940979 9.437001 47 H 9.706072 8.494126 8.831187 10.722225 13.289963 48 H 7.927299 7.346480 6.302413 8.005951 11.860466 41 42 43 44 45 41 H 0.000000 42 H 6.046239 0.000000 43 H 10.462228 7.600858 0.000000 44 H 5.546801 4.165933 9.359539 0.000000 45 H 11.636234 9.358126 2.296346 10.332116 0.000000 46 H 8.423886 7.820625 4.765328 7.320417 4.294493 47 H 13.174222 11.229202 4.716381 11.492318 2.455401 48 H 10.457941 10.006468 6.316248 8.899307 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833553 0.0627580 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2677922007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2256641307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000001 -0.000005 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2766 2521. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000003124 -0.000002057 2 9 0.000000233 -0.000002031 -0.000000356 3 9 -0.000000384 0.000001773 0.000000262 4 8 -0.000000198 0.000001419 0.000000603 5 7 -0.000000094 -0.000000964 0.000002760 6 7 0.000000025 -0.000000454 -0.000001416 7 7 0.000000033 0.000000370 0.000003813 8 7 0.000000091 -0.000000782 0.000005089 9 7 -0.000000472 0.000001864 -0.000000337 10 6 -0.000000110 0.000000124 0.000000201 11 6 0.000000017 -0.000000371 -0.000001615 12 6 0.000000328 -0.000001147 0.000001276 13 6 -0.000000302 0.000000553 0.000000031 14 6 -0.000000246 0.000001012 -0.000002853 15 6 0.000000241 -0.000000999 -0.000001697 16 6 0.000000313 -0.000000498 -0.000000280 17 6 -0.000000230 0.000002203 0.000000717 18 6 0.000000106 -0.000001347 -0.000001623 19 6 0.000000020 -0.000000134 -0.000000014 20 6 -0.000000322 0.000002544 0.000000472 21 6 0.000000654 -0.000001479 0.000003736 22 6 0.000000495 -0.000003001 -0.000001846 23 6 -0.000000178 0.000001393 0.000000376 24 6 0.000000144 -0.000000704 -0.000001346 25 6 0.000000023 0.000000624 0.000005150 26 6 0.000000241 -0.000001608 -0.000001764 27 6 -0.000000156 0.000000908 -0.000000792 28 6 0.000000037 -0.000000976 -0.000001343 29 6 -0.000000406 0.000001428 -0.000000390 30 6 -0.000000178 0.000000658 -0.000000876 31 6 0.000000140 0.000001247 -0.000000649 32 1 0.000000261 -0.000001252 -0.000002008 33 1 0.000000228 -0.000001318 0.000001542 34 1 0.000000338 -0.000002346 0.000000889 35 1 -0.000000348 0.000001971 -0.000002469 36 1 -0.000000250 0.000001580 -0.000002763 37 1 -0.000000160 0.000000631 -0.000004044 38 1 -0.000000243 0.000001690 0.000001724 39 1 -0.000000501 0.000002986 0.000000678 40 1 0.000000164 -0.000001100 -0.000000226 41 1 -0.000000639 0.000003789 0.000000724 42 1 0.000000404 -0.000002537 0.000003273 43 1 0.000000641 -0.000003908 -0.000002068 44 1 -0.000000160 0.000001488 0.000005904 45 1 0.000000409 -0.000002794 -0.000002289 46 1 -0.000000222 0.000001510 -0.000000357 47 1 0.000000281 -0.000001625 -0.000001802 48 1 -0.000000437 0.000002736 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000001628 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 0.000000072 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 167 265 DE= 1.18D-11 DEPred=-1.15D-10 R=-1.03D-01 Trust test=-1.03D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47027 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-8.72800697D-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: 0.75090 0.24910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 -0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 -0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 -0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 -0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 -0.00000 -0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 -0.00000 0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 -0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 -0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 -0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 0.00000 2.62795 R31 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 -0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 -0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R40 2.64639 0.00000 -0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R45 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 -0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 -0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 0.00000 0.00000 -0.00000 0.00000 1.90165 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A15 1.94478 -0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 -0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 -0.00000 0.00000 1.85618 A18 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 -0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 0.00000 -0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 -0.00000 -0.00000 -0.00000 1.94852 A26 1.90740 0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 -0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 -0.00000 -0.00000 0.00000 -0.00000 1.92504 A31 1.92865 -0.00000 0.00000 -0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 -0.00000 0.00000 -0.00000 0.00000 1.89809 A35 1.89239 -0.00000 -0.00000 0.00000 -0.00000 1.89239 A36 1.98575 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1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 -0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 -0.00000 0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 -0.00000 -0.00000 -0.00000 2.25094 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A63 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 -0.00000 -0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 0.00000 2.15660 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 -0.00000 0.00000 -0.00000 2.10723 A73 2.07731 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.659684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705487 2.595689 2 9 0 -3.549865 -0.990164 1.769155 3 9 0 -6.992496 -0.954804 -1.395920 4 8 0 -0.814898 0.233638 -1.268194 5 7 0 -2.115250 2.018410 0.699924 6 7 0 1.554690 -1.054347 0.250360 7 7 0 -1.846414 2.725131 -0.422520 8 7 0 -3.654861 3.571679 0.625289 9 7 0 8.629517 0.996512 -1.668707 10 6 0 -1.513368 -0.223560 -0.136416 11 6 0 -0.879273 -1.582856 0.286741 12 6 0 -1.363370 0.816533 1.001570 13 6 0 -2.998600 -0.432824 -0.467606 14 6 0 -0.818236 -2.562380 -0.889789 15 6 0 0.488385 -1.411212 0.896975 16 6 0 -3.943181 -0.800851 0.488934 17 6 0 -3.470800 -0.251699 -1.767523 18 6 0 2.657458 -0.985946 1.075778 19 6 0 -5.286566 -0.982351 0.210820 20 6 0 -4.810214 -0.423483 -2.099751 21 6 0 -3.199315 2.529215 1.301110 22 6 0 2.415495 -1.303148 2.383782 23 6 0 -5.696051 -0.785875 -1.098660 24 6 0 3.952204 -0.574300 0.499653 25 6 0 -2.796658 3.644124 -0.421131 26 6 0 5.150549 -0.725469 1.208359 27 6 0 3.987715 -0.017310 -0.784483 28 6 0 6.355423 -0.321140 0.656543 29 6 0 5.187323 0.388510 -1.347619 30 6 0 6.376852 0.239133 -0.626073 31 6 0 7.622666 0.657761 -1.203000 32 1 0 -1.531801 -1.999877 1.058733 33 1 0 -0.308670 1.079711 1.102058 34 1 0 -1.729331 0.428585 1.951067 35 1 0 -0.158106 -2.178092 -1.668088 36 1 0 -1.813796 -2.713974 -1.313581 37 1 0 -0.436500 -3.528250 -0.550805 38 1 0 -1.009732 1.181108 -1.368016 39 1 0 -2.757250 0.025082 -2.533753 40 1 0 -5.983809 -1.264730 0.989132 41 1 0 -5.164366 -0.280464 -3.113280 42 1 0 -3.607970 2.119654 2.213461 43 1 0 3.100202 -1.310039 3.218789 44 1 0 -2.865191 4.390463 -1.199266 45 1 0 5.151553 -1.173522 2.195777 46 1 0 3.060989 0.095137 -1.334480 47 1 0 7.278863 -0.442902 1.211021 48 1 0 5.206649 0.821483 -2.341286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447296 0.000000 3 F 8.752899 4.676607 0.000000 4 O 4.601442 4.266524 6.292172 0.000000 5 N 5.072886 3.500413 6.084413 2.958009 0.000000 6 N 2.560173 5.326099 8.704856 3.095134 4.807536 7 N 5.961425 4.637737 6.400905 2.826079 1.353370 8 N 7.157571 4.704239 5.976131 4.774221 2.188291 9 N 9.348762 12.810274 15.745771 9.483636 11.050100 10 C 3.851400 2.892439 5.669383 1.406347 2.467419 11 C 2.834923 3.111414 6.371600 2.391991 3.829814 12 C 3.662618 2.938384 6.369666 2.406744 1.449421 13 C 5.013788 2.370152 4.133453 2.419436 2.855167 14 C 3.921330 4.123548 6.400152 2.821511 5.019270 15 C 1.745436 4.152763 7.837681 3.015300 4.310458 16 C 5.233178 1.352592 3.588132 3.734143 3.366612 17 C 6.249744 3.613817 3.610372 2.745669 3.616518 18 C 2.534641 6.245931 9.961520 4.363353 5.652094 19 C 6.540920 2.333366 2.343623 4.864353 4.393294 20 C 7.397916 4.108290 2.353728 4.133503 4.589537 21 C 5.940772 3.567630 5.813827 4.190041 1.340725 22 C 1.715843 6.005101 10.144840 5.112150 5.864791 23 C 7.495830 3.587787 1.340772 4.989370 4.890915 24 C 3.982048 7.620080 11.114155 5.148136 6.601231 25 C 7.097641 5.180859 6.301223 4.034390 2.089026 26 C 4.706721 8.722486 12.421288 6.529912 7.783265 27 C 4.968618 8.017645 11.037109 4.833429 6.602561 28 C 6.080642 9.990006 13.519655 7.444856 8.787928 29 C 6.287034 9.378352 12.253768 6.004744 7.757357 30 C 6.760106 10.285329 13.444613 7.220361 8.777238 31 C 8.191298 11.677962 14.705119 8.448468 10.014964 32 H 2.775943 2.365756 6.077556 3.304109 4.076247 33 H 3.336535 3.903171 7.419749 2.567139 2.075235 34 H 3.342390 2.315228 6.388817 3.352288 2.059572 35 H 4.387244 4.972911 6.948338 2.531351 5.200820 36 H 4.788427 3.935571 5.469953 3.112599 5.151750 37 H 3.828434 4.638657 7.093512 3.848329 5.928571 38 H 5.213338 4.583507 6.352666 0.972432 2.489904 39 H 6.456327 4.491545 4.493567 2.327631 3.852556 40 H 6.947503 2.570585 2.608060 5.835947 5.082164 41 H 8.350631 5.191191 2.597330 4.752527 5.396522 42 H 5.819428 3.141934 5.825370 4.845640 2.128205 43 H 2.452850 6.813747 11.103345 6.151744 6.680134 44 H 8.044351 6.183159 6.756124 4.635477 3.129852 45 H 4.440702 8.713800 12.665941 7.041146 8.076660 46 H 4.896774 7.383347 10.108348 3.878927 5.884830 47 H 6.781880 10.856904 14.516537 8.491947 9.724641 48 H 7.107957 9.841460 12.363982 6.144600 8.018217 6 7 8 9 10 6 N 0.000000 7 N 5.128813 0.000000 8 N 6.977113 2.255001 0.000000 9 N 7.611965 10.690473 12.759304 0.000000 10 C 3.201996 2.981199 4.423802 10.330276 0.000000 11 C 2.490948 4.471818 5.864106 10.044600 1.558469 12 C 3.546771 2.429837 3.603241 10.345074 1.548969 13 C 4.651259 3.361880 4.202516 11.777043 1.536031 14 C 3.033955 5.406779 6.925936 10.125832 2.553598 15 C 1.297101 4.929674 6.486101 8.868928 2.546651 16 C 5.508880 4.202348 4.384146 12.882494 2.574552 17 C 5.474637 3.648174 4.514161 12.164928 2.548105 18 C 1.379164 6.025102 7.798735 6.864970 4.409812 19 C 6.841749 5.097175 4.855249 14.181180 3.864370 20 C 6.814177 4.637993 4.972123 13.521410 3.842375 21 C 6.045375 2.199915 1.323248 12.291877 3.533648 22 C 2.313953 6.501248 7.981570 7.766928 4.790916 23 C 7.380052 5.253954 5.111432 14.447275 4.328620 24 C 2.457777 6.735029 8.664431 5.389479 5.513627 25 C 6.439003 1.321936 1.355270 11.795073 4.084957 26 C 3.735790 7.970188 9.815330 4.831763 6.816753 27 C 2.840063 6.456706 8.560214 4.832805 5.542964 28 C 4.873358 8.815569 10.740614 3.509202 7.909246 29 C 4.222724 7.469208 9.602560 3.510193 6.836732 30 C 5.068972 8.593237 10.644578 2.595228 7.918928 31 C 6.470232 9.723509 11.790512 1.159907 9.240208 32 H 3.327750 4.961733 5.978085 10.939363 2.141034 33 H 2.958328 2.719632 4.199310 9.358164 2.164170 34 H 3.984505 3.304807 3.917192 10.987767 2.197616 35 H 2.806584 5.333237 7.109624 9.343469 2.828949 36 H 4.067797 5.511706 6.830678 11.088580 2.770945 37 H 3.275195 6.411636 7.883530 10.193912 3.500334 38 H 3.767314 1.994493 4.084704 9.645704 1.934833 39 H 5.244928 3.546433 4.833591 11.460822 2.712247 40 H 7.577533 5.918597 5.380263 15.024200 4.726070 41 H 7.553719 5.223274 5.576246 13.927981 4.711129 42 H 6.370329 3.227705 2.152409 12.887542 3.924274 43 H 3.356420 7.349199 8.728590 7.731825 5.807139 44 H 7.161195 2.101088 2.150113 11.994481 4.924051 45 H 4.091000 8.427723 10.126021 5.633783 7.124797 46 H 2.470216 5.641909 7.812149 5.650901 4.739374 47 H 5.836342 9.796712 11.662172 3.491276 8.897585 48 H 4.855118 7.553226 9.741176 3.492710 7.149279 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076887 0.000000 15 C 1.507427 2.898756 3.870192 2.494990 0.000000 16 C 3.168588 3.087742 1.393788 3.843065 4.491972 17 C 3.564828 3.640090 1.394835 3.625708 4.911127 18 C 3.672513 4.406983 5.888886 4.292908 2.217589 19 C 4.448663 4.387794 2.448884 4.865573 5.831362 20 C 4.742550 4.799642 2.438428 4.687725 6.166938 21 C 4.829148 2.528576 3.455766 6.032738 5.411970 22 C 3.915522 4.547899 6.180639 4.770635 2.436396 23 C 5.075024 5.074525 2.792690 5.195448 6.528465 24 C 4.940211 5.517397 7.019208 5.351646 3.585573 25 C 5.612376 3.474717 4.082211 6.531041 6.171331 26 C 6.159809 6.697140 8.324850 6.588085 4.722603 27 C 5.223603 5.702578 7.005830 5.439268 4.124994 28 C 7.353197 7.809808 9.421991 7.673050 5.972286 29 C 6.584908 6.972337 8.273956 6.707019 5.509739 30 C 7.536858 7.930552 9.400837 7.725757 6.302171 31 C 8.917548 9.253874 10.702405 9.039704 7.719360 32 H 1.093467 2.822022 2.633793 2.149959 2.110413 33 H 2.842462 1.091674 3.462272 4.182337 2.623367 34 H 2.745627 1.089025 2.864096 4.224503 3.068261 35 H 2.166967 4.188976 3.543378 1.090504 2.754198 36 H 2.171127 4.245855 2.706119 1.092575 3.447286 37 H 2.163814 4.705964 4.019072 1.092491 2.726414 38 H 3.224087 2.423409 2.714979 3.778766 3.754285 39 H 3.750659 3.881726 2.129998 3.627306 4.936292 40 H 5.162445 5.067570 3.424270 5.647776 6.474507 41 H 5.623023 5.708149 3.422477 5.388868 7.022416 42 H 4.986643 2.864442 3.751612 6.271700 5.565992 43 H 4.950510 5.418657 7.180139 5.814029 3.496089 44 H 6.467815 4.457815 4.880289 7.254504 7.021405 45 H 6.338994 6.915973 8.606233 6.862072 4.846496 46 H 4.579266 5.054947 6.144007 4.723191 3.723811 47 H 8.289087 8.736031 10.413651 8.629520 6.866356 48 H 7.051654 7.371558 8.509411 7.060922 6.142742 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795516 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134278 2.424456 0.000000 21 C 3.507464 4.150144 6.834393 4.228055 4.783229 22 C 6.653985 7.279241 1.367493 8.009145 8.549079 23 C 2.365001 2.384211 8.634196 1.386009 1.384998 24 C 7.898642 7.768214 1.475717 9.252286 9.141095 25 C 4.679801 4.176682 7.309286 5.291813 4.839174 26 C 9.122455 9.132798 2.510165 10.487823 10.500075 27 C 8.070604 7.526670 2.483629 9.377325 8.904968 28 C 10.311133 10.121046 3.780564 11.669266 11.501264 29 C 9.389016 8.691910 3.763270 10.677563 10.058617 30 C 10.432061 9.925728 4.269778 11.757029 11.303151 31 C 11.779601 11.144990 5.705076 13.089580 12.511984 32 H 2.752651 3.847541 4.310249 3.981529 4.817575 33 H 4.137887 4.472831 3.614630 5.461305 5.724952 34 H 2.924120 4.162140 4.691583 4.203941 5.160134 35 H 4.569063 3.833383 4.108213 5.591171 4.990701 36 H 3.382806 3.002420 5.356047 4.169226 3.852652 37 H 4.562519 4.628517 4.322229 5.530353 5.582847 38 H 3.997693 2.875656 4.910859 5.046245 4.189727 39 H 3.350408 1.082991 6.585587 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900947 3.399592 1.083106 42 H 3.408182 4.635769 7.084819 4.055945 5.149440 43 H 7.571039 8.316337 2.212137 8.915892 9.573271 44 H 5.564335 4.715861 8.036246 6.059583 5.269542 45 H 9.261015 9.534280 2.740455 10.626897 10.874324 46 H 7.292875 6.555310 2.672250 8.557488 7.925303 47 H 11.250947 11.156323 4.655166 12.616711 12.534247 48 H 9.713985 8.762365 4.630497 10.948727 10.096822 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793997 8.842633 0.000000 24 C 7.836987 2.538236 9.782034 0.000000 25 C 2.090758 7.714245 5.337642 8.011871 0.000000 26 C 8.962243 3.032467 11.089397 1.400410 9.214482 27 C 7.904928 3.763398 9.719297 1.400180 7.717891 28 C 9.991647 4.412565 12.187483 2.421604 10.032212 29 C 9.051746 4.946524 10.949384 2.421763 8.671872 30 C 10.033020 5.208667 12.125551 2.794253 9.787198 31 C 11.264465 6.620030 13.397134 4.229573 10.867014 32 H 4.832394 4.221651 4.844494 5.693782 5.970311 33 H 3.239832 3.839519 6.111256 4.610173 3.884122 34 H 2.644985 4.512840 5.148846 5.949136 4.135965 35 H 6.342226 4.879200 5.738585 4.915882 6.512685 36 H 6.020573 5.792048 4.340007 6.411925 6.495221 37 H 6.910544 4.657978 5.956815 5.393515 7.551828 38 H 3.706197 5.655059 5.089515 5.584841 3.186871 39 H 4.601334 7.259727 3.369524 7.387664 4.190727 40 H 4.716435 8.514389 2.161245 9.971993 6.020268 41 H 5.589505 9.419016 2.144021 9.810783 5.315647 42 H 1.080335 6.930131 4.875687 8.206751 3.150129 43 H 7.622419 1.079864 9.812705 2.942944 8.518550 44 H 3.134926 8.552256 5.900709 8.603027 1.080376 45 H 9.178655 2.745572 11.343461 2.162023 9.655671 46 H 7.215433 4.024591 8.804405 2.146265 6.909525 47 H 10.891915 5.076194 13.183347 3.404404 10.994718 48 H 9.318993 5.884800 11.090383 3.404816 8.700989 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788427 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454446 1.435321 32 H 6.804433 6.147608 8.073922 7.526059 8.390384 33 H 5.750917 4.818861 6.824295 6.056783 6.956236 34 H 7.015426 6.353477 8.221990 7.663096 8.508099 35 H 6.210143 4.757895 7.160882 5.938329 7.045172 36 H 7.669188 6.419460 8.737458 7.657822 8.733855 37 H 6.493486 5.652874 7.607461 6.899515 7.785924 38 H 6.944192 5.172155 7.784670 6.247569 7.483276 39 H 8.780661 6.968234 9.661193 8.040848 9.333642 40 H 11.149565 10.204560 12.379726 11.532034 12.556131 41 H 11.192500 9.447387 12.121004 10.522478 11.817609 42 H 9.263726 8.440895 10.375484 9.645483 10.549691 43 H 2.930440 4.299420 4.259048 5.300305 5.283875 44 H 9.809256 8.158604 10.519645 8.993366 10.147780 45 H 1.084319 3.401955 2.131923 3.872581 3.385231 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084072 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.270273 3.313879 0.000000 34 H 9.872209 2.594746 1.778499 0.000000 35 H 8.294503 3.058488 4.278979 4.728826 0.000000 36 H 10.021359 2.493457 4.742653 4.532188 1.775994 37 H 9.104845 2.475120 4.897102 4.856677 1.774472 38 H 8.649821 4.034889 2.569636 3.478566 3.478439 39 H 10.483980 4.302108 4.508537 4.618770 3.515523 40 H 13.915372 4.512832 6.141364 4.679018 6.467910 41 H 12.962932 5.792892 6.572437 6.160343 5.545468 42 H 11.829477 4.755461 3.633466 2.541230 6.740816 43 H 6.623982 5.157245 4.670317 5.287184 5.937310 44 H 11.132305 6.907455 4.774198 5.187606 7.119974 45 H 4.583850 6.829565 6.007272 7.069172 6.643124 46 H 4.598122 5.586615 4.273254 5.818347 3.954925 47 H 2.675286 8.948473 7.739566 9.080458 8.161412 48 H 2.675750 8.057724 6.507076 8.166179 6.183142 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977580 4.813988 0.000000 39 H 3.143461 4.684456 2.397740 0.000000 40 H 4.979136 6.186078 6.023264 4.948233 0.000000 41 H 4.515219 6.282285 4.737418 2.494678 4.297680 42 H 6.246842 7.042599 4.523127 5.258041 4.312499 43 H 6.830870 5.624816 6.643504 8.317693 9.353752 44 H 7.182724 8.308132 3.710952 4.566078 6.818803 45 H 7.950137 6.656936 7.497088 9.292700 11.200920 46 H 5.626284 5.096617 4.213220 5.940965 9.436990 47 H 9.706072 8.494129 8.831174 10.722215 13.289962 48 H 7.927312 7.346505 6.302379 8.005934 11.860452 41 42 43 44 45 41 H 0.000000 42 H 6.046247 0.000000 43 H 10.462227 7.600858 0.000000 44 H 5.546821 4.165933 9.359532 0.000000 45 H 11.636229 9.358128 2.296352 10.332107 0.000000 46 H 8.423875 7.820586 4.765324 7.320363 4.294493 47 H 13.174214 11.229190 4.716383 11.492289 2.455402 48 H 10.457926 10.006422 6.316244 8.899237 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833544 0.0627582 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2682277554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2260996940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1511 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3303 2949. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003092 -0.000002157 2 9 0.000000292 -0.000002071 -0.000000371 3 9 -0.000000341 0.000001770 0.000000289 4 8 -0.000000264 0.000001507 0.000000543 5 7 0.000000105 -0.000000824 0.000002758 6 7 -0.000000113 -0.000000422 -0.000001389 7 7 -0.000000009 0.000000439 0.000003865 8 7 0.000000017 -0.000000702 0.000005038 9 7 -0.000000309 0.000001812 -0.000000366 10 6 -0.000000055 0.000000138 0.000000227 11 6 0.000000088 -0.000000352 -0.000001599 12 6 0.000000235 -0.000001132 0.000001315 13 6 -0.000000164 0.000000590 0.000000068 14 6 -0.000000225 0.000001029 -0.000002832 15 6 0.000000205 -0.000001109 -0.000001684 16 6 0.000000204 -0.000000508 -0.000000149 17 6 -0.000000278 0.000002174 0.000000599 18 6 0.000000176 -0.000001357 -0.000001609 19 6 -0.000000001 -0.000000186 -0.000000042 20 6 -0.000000396 0.000002560 0.000000498 21 6 0.000000548 -0.000001575 0.000003747 22 6 0.000000476 -0.000002952 -0.000001818 23 6 -0.000000161 0.000001392 0.000000290 24 6 0.000000120 -0.000000718 -0.000001340 25 6 0.000000106 0.000000499 0.000005050 26 6 0.000000322 -0.000001544 -0.000001750 27 6 -0.000000151 0.000000888 -0.000000793 28 6 0.000000091 -0.000000879 -0.000001591 29 6 -0.000000124 0.000001431 -0.000000323 30 6 -0.000000051 0.000000643 -0.000000887 31 6 -0.000000353 0.000001199 -0.000000483 32 1 0.000000213 -0.000001275 -0.000002000 33 1 0.000000204 -0.000001337 0.000001486 34 1 0.000000375 -0.000002337 0.000000923 35 1 -0.000000365 0.000001962 -0.000002450 36 1 -0.000000287 0.000001572 -0.000002788 37 1 -0.000000166 0.000000633 -0.000004041 38 1 -0.000000214 0.000001652 0.000001710 39 1 -0.000000494 0.000003050 0.000000671 40 1 0.000000174 -0.000001121 -0.000000245 41 1 -0.000000616 0.000003801 0.000000760 42 1 0.000000389 -0.000002591 0.000003358 43 1 0.000000644 -0.000003926 -0.000002045 44 1 -0.000000162 0.000001480 0.000005906 45 1 0.000000393 -0.000002749 -0.000002244 46 1 -0.000000256 0.000001484 -0.000000372 47 1 0.000000215 -0.000001593 -0.000001808 48 1 -0.000000443 0.000002649 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000048 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= -2.23D-11 DEPred=-1.66D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47027 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.23294867D-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= 3.07596523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 0.00000 0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 0.00000 0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 -0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 0.00000 0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 -0.00000 0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R22 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 -0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 -0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61918 0.00000 0.00000 0.00000 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-3.13998 D119 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 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 0.000028 0.000004 NO Predicted change in Energy=-9.707071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705457 2.595692 2 9 0 -3.549865 -0.990191 1.769146 3 9 0 -6.992489 -0.954820 -1.395937 4 8 0 -0.814898 0.233661 -1.268183 5 7 0 -2.115271 2.018411 0.699941 6 7 0 1.554695 -1.054337 0.250359 7 7 0 -1.846438 2.725139 -0.422500 8 7 0 -3.654895 3.571668 0.625307 9 7 0 8.629538 0.996450 -1.668725 10 6 0 -1.513370 -0.223548 -0.136411 11 6 0 -0.879268 -1.582843 0.286740 12 6 0 -1.363384 0.816539 1.001582 13 6 0 -2.998600 -0.432819 -0.467607 14 6 0 -0.818226 -2.562361 -0.889796 15 6 0 0.488389 -1.411196 0.896975 16 6 0 -3.943180 -0.800866 0.488926 17 6 0 -3.470799 -0.251681 -1.767523 18 6 0 2.657463 -0.985931 1.075779 19 6 0 -5.286563 -0.982374 0.210807 20 6 0 -4.810210 -0.423472 -2.099756 21 6 0 -3.199342 2.529205 1.301125 22 6 0 2.415496 -1.303122 2.383785 23 6 0 -5.696047 -0.785884 -1.098672 24 6 0 3.952211 -0.574297 0.499651 25 6 0 -2.796689 3.644124 -0.421110 26 6 0 5.150552 -0.725443 1.208369 27 6 0 3.987730 -0.017345 -0.784501 28 6 0 6.355429 -0.321130 0.656550 29 6 0 5.187342 0.388459 -1.347641 30 6 0 6.376866 0.239105 -0.626082 31 6 0 7.622684 0.657715 -1.203015 32 1 0 -1.531794 -1.999872 1.058729 33 1 0 -0.308685 1.079723 1.102075 34 1 0 -1.729345 0.428582 1.951076 35 1 0 -0.158097 -2.178065 -1.668093 36 1 0 -1.813785 -2.713958 -1.313589 37 1 0 -0.436484 -3.528230 -0.550817 38 1 0 -1.009739 1.181130 -1.368000 39 1 0 -2.757249 0.025115 -2.533747 40 1 0 -5.983805 -1.264769 0.989113 41 1 0 -5.164361 -0.280441 -3.113284 42 1 0 -3.607996 2.119636 2.213473 43 1 0 3.100200 -1.310008 3.218794 44 1 0 -2.865227 4.390465 -1.199243 45 1 0 5.151551 -1.173466 2.195802 46 1 0 3.061008 0.095085 -1.334507 47 1 0 7.278865 -0.442874 1.211037 48 1 0 5.206674 0.821403 -2.341321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447289 0.000000 3 F 8.752898 4.676608 0.000000 4 O 4.601432 4.266524 6.292173 0.000000 5 N 5.072872 3.500421 6.084412 2.958009 0.000000 6 N 2.560173 5.326102 8.704858 3.095139 4.807552 7 N 5.961410 4.637742 6.400900 2.826077 1.353370 8 N 7.157558 4.704249 5.976123 4.774220 2.188291 9 N 9.348763 12.810291 15.745781 9.483652 11.050154 10 C 3.851392 2.892438 5.669383 1.406347 2.467418 11 C 2.834923 3.111407 6.371600 2.391990 3.829814 12 C 3.662605 2.938389 6.369665 2.406744 1.449421 13 C 5.013784 2.370152 4.133453 2.419436 2.855166 14 C 3.921336 4.123535 6.400148 2.821512 5.019270 15 C 1.745436 4.152760 7.837682 3.015298 4.310460 16 C 5.233174 1.352592 3.588132 3.734143 3.366616 17 C 6.249741 3.613817 3.610372 2.745670 3.616511 18 C 2.534641 6.245934 9.961522 4.363354 5.652107 19 C 6.540917 2.333366 2.343623 4.864354 4.393297 20 C 7.397915 4.108289 2.353728 4.133504 4.589531 21 C 5.940759 3.567641 5.813823 4.190041 1.340725 22 C 1.715843 6.005101 10.144841 5.112144 5.864790 23 C 7.495829 3.587787 1.340772 4.989371 4.890913 24 C 3.982048 7.620088 11.114159 5.148142 6.601257 25 C 7.097626 5.180866 6.301215 4.034388 2.089026 26 C 4.706720 8.722489 12.421291 6.529915 7.783278 27 C 4.968619 8.017661 11.037116 4.833445 6.602613 28 C 6.080642 9.990013 13.519659 7.444863 8.787951 29 C 6.287036 9.378370 12.253776 6.004762 7.757416 30 C 6.760107 10.285343 13.444620 7.220374 8.777281 31 C 8.191299 11.677978 14.705127 8.448482 10.015013 32 H 2.775944 2.365747 6.077557 3.304108 4.076246 33 H 3.336518 3.903175 7.419748 2.567138 2.075235 34 H 3.342378 2.315234 6.388817 3.352288 2.059572 35 H 4.387250 4.972901 6.948332 2.531351 5.200820 36 H 4.788433 3.935555 5.469948 3.112602 5.151749 37 H 3.828446 4.638643 7.093509 3.848329 5.928571 38 H 5.213326 4.583510 6.352666 0.972432 2.489904 39 H 6.456325 4.491545 4.493567 2.327632 3.852545 40 H 6.947500 2.570585 2.608060 5.835947 5.082170 41 H 8.350631 5.191191 2.597330 4.752528 5.396514 42 H 5.819415 3.141948 5.825368 4.845640 2.128205 43 H 2.452850 6.813746 11.103345 6.151737 6.680130 44 H 8.044336 6.183165 6.756113 4.635474 3.129852 45 H 4.440700 8.713797 12.665943 7.041144 8.076656 46 H 4.896777 7.383368 10.108357 3.878950 5.884898 47 H 6.781879 10.856908 14.516541 8.491952 9.724656 48 H 7.107959 9.841483 12.363992 6.144623 8.018290 6 7 8 9 10 6 N 0.000000 7 N 5.128829 0.000000 8 N 6.977130 2.255001 0.000000 9 N 7.611965 10.690534 12.759374 0.000000 10 C 3.202004 2.981197 4.423800 10.330294 0.000000 11 C 2.490948 4.471817 5.864104 10.044600 1.558469 12 C 3.546787 2.429837 3.603241 10.345114 1.548969 13 C 4.651264 3.361876 4.202511 11.777057 1.536031 14 C 3.033949 5.406777 6.925932 10.125814 2.553597 15 C 1.297101 4.929674 6.486103 8.868928 2.546651 16 C 5.508884 4.202349 4.384149 12.882509 2.574552 17 C 5.474641 3.648162 4.514147 12.164939 2.548106 18 C 1.379164 6.025114 7.798750 6.864971 4.409817 19 C 6.841751 5.097175 4.855250 14.181193 3.864370 20 C 6.814180 4.637982 4.972108 13.521420 3.842375 21 C 6.045391 2.199915 1.323249 12.291939 3.533647 22 C 2.313953 6.501245 7.981570 7.766929 4.790914 23 C 7.380055 5.253949 5.111424 14.447285 4.328620 24 C 2.457777 6.735055 8.664461 5.389479 5.513636 25 C 6.439018 1.321936 1.355270 11.795143 4.084954 26 C 3.735792 7.970202 9.815346 4.831763 6.816758 27 C 2.840061 6.456762 8.560274 4.832806 5.542982 28 C 4.873359 8.815595 10.740644 3.509201 7.909255 29 C 4.222723 7.469271 9.602630 3.510194 6.836752 30 C 5.068972 8.593285 10.644632 2.595227 7.918943 31 C 6.470232 9.723564 11.790575 1.159907 9.240224 32 H 3.327750 4.961730 5.978082 10.939362 2.141034 33 H 2.958348 2.719633 4.199311 9.358211 2.164170 34 H 3.984521 3.304807 3.917192 10.987806 2.197617 35 H 2.806578 5.333236 7.109621 9.343451 2.828949 36 H 4.067792 5.511703 6.830673 11.088563 2.770945 37 H 3.275183 6.411634 7.883526 10.193881 3.500334 38 H 3.767323 1.994492 4.084703 9.645735 1.934833 39 H 5.244934 3.546416 4.833573 11.460832 2.712248 40 H 7.577534 5.918600 5.380269 15.024214 4.726069 41 H 7.553723 5.223260 5.576226 13.927988 4.711130 42 H 6.370346 3.227705 2.152409 12.887601 3.924274 43 H 3.356420 7.349194 8.728588 7.731828 5.807136 44 H 7.161210 2.101089 2.150113 11.994556 4.924048 45 H 4.091003 8.427720 10.126018 5.633782 7.124797 46 H 2.470212 5.641982 7.812224 5.650902 4.739398 47 H 5.836344 9.796729 11.662193 3.491275 8.897591 48 H 4.855116 7.553308 9.741265 3.492711 7.149304 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526491 2.528506 0.000000 14 C 1.532129 3.910431 3.076885 0.000000 15 C 1.507427 2.898759 3.870192 2.494990 0.000000 16 C 3.168584 3.087744 1.393788 3.843056 4.491972 17 C 3.564831 3.640087 1.394835 3.625712 4.911129 18 C 3.672513 4.406995 5.888889 4.292904 2.217590 19 C 4.448660 4.387795 2.448884 4.865565 5.831361 20 C 4.742553 4.799639 2.438428 4.687728 6.166939 21 C 4.829147 2.528576 3.455763 6.032736 5.411973 22 C 3.915522 4.547898 6.180638 4.770636 2.436396 23 C 5.075024 5.074524 2.792690 5.195444 6.528465 24 C 4.940212 5.517419 7.019215 5.351638 3.585573 25 C 5.612374 3.474717 4.082205 6.531037 6.171332 26 C 6.159811 6.697151 8.324854 6.588086 4.722604 27 C 5.223602 5.702620 7.005844 5.439247 4.124994 28 C 7.353198 7.809827 9.421998 7.673045 5.972287 29 C 6.584907 6.972382 8.273971 6.706997 5.509739 30 C 7.536858 7.930586 9.400849 7.725743 6.302172 31 C 8.917547 9.253911 10.702418 9.039687 7.719360 32 H 1.093467 2.822020 2.633794 2.149959 2.110413 33 H 2.842463 1.091674 3.462272 4.182339 2.623370 34 H 2.745628 1.089025 2.864096 4.224504 3.068265 35 H 2.166967 4.188977 3.543375 1.090504 2.754198 36 H 2.171127 4.245855 2.706116 1.092575 3.447286 37 H 2.163814 4.705965 4.019071 1.092491 2.726413 38 H 3.224087 2.423409 2.714979 3.778767 3.754284 39 H 3.750665 3.881722 2.129998 3.627316 4.936295 40 H 5.162441 5.067573 3.424270 5.647766 6.474505 41 H 5.623027 5.708145 3.422477 5.388873 7.022419 42 H 4.986644 2.864442 3.751611 6.271698 5.565996 43 H 4.950510 5.418654 7.180137 5.814031 3.496089 44 H 6.467812 4.457815 4.880282 7.254500 7.021405 45 H 6.338997 6.915970 8.606233 6.862082 4.846499 46 H 4.579264 5.055002 6.144025 4.723160 3.723810 47 H 8.289089 8.736044 10.413656 8.629520 6.866357 48 H 7.051652 7.371613 8.509429 7.060892 6.142741 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629264 6.795519 0.000000 19 C 1.383825 2.782930 7.990978 0.000000 20 C 2.755983 1.390652 8.134281 2.424456 0.000000 21 C 3.507469 4.150134 6.834408 4.228058 4.783219 22 C 6.653985 7.279241 1.367493 8.009146 8.549079 23 C 2.365001 2.384211 8.634198 1.386009 1.384998 24 C 7.898649 7.768220 1.475717 9.252292 9.141099 25 C 4.679802 4.176667 7.309300 5.291812 4.839158 26 C 9.122459 9.132802 2.510165 10.487827 10.500079 27 C 8.070617 7.526679 2.483629 9.377336 8.904976 28 C 10.311139 10.121052 3.780564 11.669271 11.501269 29 C 9.389032 8.691921 3.763270 10.677576 10.058626 30 C 10.432073 9.925737 4.269778 11.757039 11.303159 31 C 11.779615 11.145000 5.705076 13.089592 12.511992 32 H 2.752648 3.847546 4.310249 3.981527 4.817580 33 H 4.137888 4.472828 3.614644 5.461306 5.724949 34 H 2.924122 4.162138 4.691596 4.203942 5.160132 35 H 4.569055 3.833384 4.108210 5.591163 4.990700 36 H 3.382795 3.002426 5.356044 4.169215 3.852655 37 H 4.562510 4.628522 4.322222 5.530345 5.582850 38 H 3.997695 2.875653 4.910863 5.046247 4.189725 39 H 3.350408 1.082991 6.585591 3.865882 2.145746 40 H 2.151637 3.865306 8.646200 1.082430 3.409725 41 H 3.839016 2.163343 8.900949 3.399592 1.083106 42 H 3.408188 4.635763 7.084834 4.055950 5.149434 43 H 7.571038 8.316335 2.212138 8.915891 9.573271 44 H 5.564334 4.715844 8.036259 6.059580 5.269523 45 H 9.261015 9.534282 2.740455 10.626897 10.874327 46 H 7.292893 6.555322 2.672251 8.557502 7.925312 47 H 11.250952 11.156328 4.655166 12.616715 12.534252 48 H 9.714004 8.762379 4.630497 10.948743 10.096832 21 22 23 24 25 21 C 0.000000 22 C 6.883697 0.000000 23 C 4.793993 8.842633 0.000000 24 C 7.837015 2.538236 9.782039 0.000000 25 C 2.090758 7.714243 5.337633 8.011900 0.000000 26 C 8.962258 3.032466 11.089400 1.400410 9.214498 27 C 7.904983 3.763400 9.719305 1.400180 7.717950 28 C 9.991673 4.412564 12.187488 2.421604 10.032241 29 C 9.051808 4.946526 10.949394 2.421763 8.671942 30 C 10.033068 5.208668 12.125559 2.794253 9.787252 31 C 11.264521 6.620032 13.397143 4.229573 10.867076 32 H 4.832392 4.221651 4.844496 5.693782 5.970308 33 H 3.239833 3.839517 6.111255 4.610200 3.884123 34 H 2.644985 4.512841 5.148845 5.949158 4.135965 35 H 6.342225 4.879203 5.738580 4.915874 6.512682 36 H 6.020569 5.792050 4.340002 6.411918 6.495215 37 H 6.910543 4.657981 5.956812 5.393501 7.551825 38 H 3.706198 5.655053 5.089515 5.584854 3.186869 39 H 4.601322 7.259726 3.369524 7.387670 4.190706 40 H 4.716442 8.514390 2.161245 9.971998 6.020272 41 H 5.589492 9.419016 2.144021 9.810787 5.315626 42 H 1.080335 6.930132 4.875685 8.206778 3.150129 43 H 7.622417 1.079864 9.812705 2.942946 8.518547 44 H 3.134926 8.552254 5.900699 8.603056 1.080376 45 H 9.178651 2.745569 11.343463 2.162023 9.655668 46 H 7.215503 4.024595 8.804415 2.146265 6.909601 47 H 10.891933 5.076192 13.183352 3.404404 10.994738 48 H 9.319072 5.884803 11.090395 3.404816 8.701079 26 27 28 29 30 26 C 0.000000 27 C 2.413522 0.000000 28 C 1.385533 2.788352 0.000000 29 C 2.788426 1.385955 2.425845 0.000000 30 C 2.408197 2.408077 1.399810 1.399257 0.000000 31 C 3.720125 3.720718 2.453987 2.454446 1.435321 32 H 6.804434 6.147606 8.073922 7.526057 8.390383 33 H 5.750930 4.818912 6.824317 6.056837 6.956276 34 H 7.015438 6.353517 8.222009 7.663139 8.508132 35 H 6.210145 4.757871 7.160879 5.938304 7.045157 36 H 7.669188 6.419442 8.737455 7.657802 8.733842 37 H 6.493483 5.652840 7.607451 6.899478 7.785899 38 H 6.944198 5.172186 7.784682 6.247604 7.483300 39 H 8.780666 6.968243 9.661200 8.040858 9.333651 40 H 11.149567 10.204572 12.379731 11.532047 12.556142 41 H 11.192504 9.447393 12.121009 10.522485 11.817615 42 H 9.263740 8.440948 10.375509 9.645542 10.549737 43 H 2.930437 4.299425 4.259047 5.300309 5.283878 44 H 9.809273 8.158666 10.519676 8.993439 10.147837 45 H 1.084319 3.401955 2.131923 3.872580 3.385230 46 H 3.392003 1.083495 3.871789 2.146518 3.393748 47 H 2.146991 3.872314 1.083980 3.407700 2.157245 48 H 3.872490 2.147792 3.407675 1.084072 2.156493 31 32 33 34 35 31 C 0.000000 32 H 9.797077 0.000000 33 H 8.270317 3.313877 0.000000 34 H 9.872245 2.594744 1.778499 0.000000 35 H 8.294486 3.058489 4.278983 4.728827 0.000000 36 H 10.021344 2.493457 4.742654 4.532187 1.775994 37 H 9.104816 2.475120 4.897103 4.856678 1.774471 38 H 8.649849 4.034889 2.569636 3.478567 3.478440 39 H 10.483989 4.302116 4.508533 4.618767 3.515531 40 H 13.915384 4.512828 6.141367 4.679021 6.467900 41 H 12.962939 5.792899 6.572434 6.160340 5.545470 42 H 11.829529 4.755460 3.633466 2.541230 6.740816 43 H 6.623985 5.157244 4.670312 5.287183 5.937313 44 H 11.132372 6.907452 4.774200 5.187606 7.119970 45 H 4.583849 6.829567 6.007269 7.069171 6.643136 46 H 4.598122 5.586614 4.273322 5.818398 3.954887 47 H 2.675286 8.948473 7.739580 9.080470 8.161415 48 H 2.675750 8.057722 6.507142 8.166231 6.183107 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977582 4.813988 0.000000 39 H 3.143475 4.684467 2.397734 0.000000 40 H 4.979122 6.186066 6.023267 4.948233 0.000000 41 H 4.515226 6.282292 4.737414 2.494677 4.297680 42 H 6.246839 7.042598 4.523128 5.258031 4.312508 43 H 6.830872 5.624821 6.643496 8.317692 9.353752 44 H 7.182718 8.308128 3.710950 4.566053 6.818806 45 H 7.950147 6.656948 7.497086 9.292704 11.200919 46 H 5.626256 5.096570 4.213264 5.940975 9.437004 47 H 9.706072 8.494125 8.831182 10.722221 13.289966 48 H 7.927285 7.346458 6.302423 8.005946 11.860469 41 42 43 44 45 41 H 0.000000 42 H 6.046238 0.000000 43 H 10.462227 7.600857 0.000000 44 H 5.546795 4.165933 9.359528 0.000000 45 H 11.636233 9.358124 2.296344 10.332104 0.000000 46 H 8.423880 7.820651 4.765330 7.320440 4.294493 47 H 13.174218 11.229207 4.716381 11.492312 2.455401 48 H 10.457932 10.006496 6.316250 8.899333 4.956614 46 47 48 46 H 0.000000 47 H 4.955756 0.000000 48 H 2.478930 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833552 0.0627579 0.0596956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2676279719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2254999143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 594. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000407 -0.000003106 -0.000002058 2 9 0.000000267 -0.000002061 -0.000000336 3 9 -0.000000332 0.000001768 0.000000287 4 8 -0.000000267 0.000001505 0.000000535 5 7 0.000000066 -0.000000957 0.000002774 6 7 0.000000024 -0.000000415 -0.000001371 7 7 0.000000052 0.000000491 0.000003648 8 7 0.000000232 -0.000000781 0.000004942 9 7 -0.000000474 0.000001864 -0.000000328 10 6 -0.000000006 0.000000133 0.000000147 11 6 0.000000056 -0.000000403 -0.000001602 12 6 0.000000271 -0.000001152 0.000001246 13 6 -0.000000196 0.000000619 -0.000000011 14 6 -0.000000248 0.000000997 -0.000002872 15 6 0.000000291 -0.000001041 -0.000001682 16 6 0.000000220 -0.000000507 -0.000000093 17 6 -0.000000283 0.000002173 0.000000587 18 6 0.000000006 -0.000001384 -0.000001579 19 6 -0.000000045 -0.000000138 -0.000000061 20 6 -0.000000369 0.000002529 0.000000518 21 6 0.000000423 -0.000001404 0.000003766 22 6 0.000000519 -0.000002948 -0.000001875 23 6 -0.000000162 0.000001425 0.000000311 24 6 0.000000129 -0.000000743 -0.000001349 25 6 -0.000000070 0.000000581 0.000005276 26 6 0.000000332 -0.000001574 -0.000001780 27 6 -0.000000205 0.000000921 -0.000000824 28 6 0.000000037 -0.000000979 -0.000001401 29 6 -0.000000356 0.000001458 -0.000000368 30 6 -0.000000108 0.000000635 -0.000000817 31 6 0.000000093 0.000001245 -0.000000649 32 1 0.000000235 -0.000001290 -0.000001990 33 1 0.000000239 -0.000001302 0.000001514 34 1 0.000000329 -0.000002361 0.000000932 35 1 -0.000000357 0.000001973 -0.000002442 36 1 -0.000000295 0.000001572 -0.000002784 37 1 -0.000000166 0.000000623 -0.000004037 38 1 -0.000000229 0.000001639 0.000001762 39 1 -0.000000479 0.000002985 0.000000671 40 1 0.000000171 -0.000001092 -0.000000227 41 1 -0.000000620 0.000003778 0.000000751 42 1 0.000000378 -0.000002584 0.000003375 43 1 0.000000634 -0.000003930 -0.000002080 44 1 -0.000000126 0.000001429 0.000005954 45 1 0.000000395 -0.000002809 -0.000002262 46 1 -0.000000220 0.000001506 -0.000000345 47 1 0.000000242 -0.000001618 -0.000001824 48 1 -0.000000435 0.000002731 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005954 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000068 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= 2.50D-11 DEPred=-9.71D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47027 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.38159577D-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= 3.07596519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 -0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 -0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R14 2.56109 -0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 -0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 0.00000 0.00000 0.00000 0.00000 2.90268 R19 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06635 -0.00000 0.00000 0.00000 0.00000 2.06635 R22 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 -0.00000 2.05796 R24 2.63388 0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R26 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R27 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R28 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R29 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R30 2.62795 0.00000 0.00000 -0.00000 -0.00000 2.62795 R31 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 -0.00000 -0.00000 2.58419 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 -0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R36 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R40 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R42 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R43 2.61828 -0.00000 0.00000 0.00000 0.00000 2.61828 R44 2.04907 0.00000 0.00000 0.00000 0.00000 2.04907 R45 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R46 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R51 2.71236 0.00000 0.00000 0.00000 0.00000 2.71236 A1 1.56167 -0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A3 2.09736 -0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 0.00000 0.00000 0.00000 2.26796 A6 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87547 -0.00000 0.00000 0.00000 0.00000 1.87547 A10 1.90165 0.00000 0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92493 0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 0.00000 0.00000 0.00000 0.00000 1.91042 A14 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 -0.00000 0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 -0.00000 1.96032 A17 1.85618 0.00000 0.00000 0.00000 0.00000 1.85619 A18 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A19 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 -0.00000 0.00000 0.00000 0.00000 1.87449 A21 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A22 1.89698 -0.00000 0.00000 -0.00000 -0.00000 1.89698 A23 1.87814 -0.00000 0.00000 -0.00000 -0.00000 1.87813 A24 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A25 1.94852 -0.00000 0.00000 -0.00000 -0.00000 1.94851 A26 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A27 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A28 2.10667 -0.00000 0.00000 -0.00000 -0.00000 2.10667 A29 2.03135 0.00000 0.00000 0.00000 0.00000 2.03135 A30 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A31 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A32 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A33 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A34 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A35 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89239 A36 1.98575 0.00000 0.00000 0.00000 0.00000 1.98575 A37 2.11355 0.00000 0.00000 0.00000 0.00000 2.11355 A38 2.18385 -0.00000 0.00000 -0.00000 -0.00000 2.18385 A39 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A40 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A41 2.15869 -0.00000 0.00000 -0.00000 -0.00000 2.15869 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A44 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A45 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A46 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 A47 2.20603 0.00000 0.00000 -0.00000 -0.00000 2.20603 A48 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 A49 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A50 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 -0.00000 2.06652 A52 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A53 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A54 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21399 -0.00000 0.00000 -0.00000 -0.00000 2.21399 A57 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A58 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A59 2.25094 -0.00000 0.00000 -0.00000 -0.00000 2.25093 A60 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A61 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A62 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A63 2.12127 0.00000 0.00000 -0.00000 -0.00000 2.12127 A64 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A65 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A66 2.00296 0.00000 0.00000 0.00000 0.00000 2.00296 A67 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A68 2.15660 -0.00000 0.00000 -0.00000 -0.00000 2.15660 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A71 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A72 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A73 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A74 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A75 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.09510 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13868 D30 -0.91781 -0.00000 0.00000 0.00000 0.00000 -0.91781 D31 1.25299 0.00000 0.00000 0.00000 0.00000 1.25299 D32 -2.98442 0.00000 0.00000 0.00000 0.00000 -2.98441 D33 -2.98850 -0.00000 0.00000 0.00000 0.00000 -2.98850 D34 -0.81770 0.00000 0.00000 0.00000 0.00000 -0.81769 D35 1.22808 -0.00000 0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 0.00000 0.00000 0.00000 1.17814 D37 -2.93425 0.00000 0.00000 0.00000 0.00000 -2.93424 D38 -0.88847 0.00000 0.00000 0.00000 0.00000 -0.88846 D39 1.23165 -0.00000 0.00000 -0.00001 -0.00001 1.23164 D40 -0.85244 -0.00000 0.00000 -0.00001 -0.00001 -0.85245 D41 -2.95948 -0.00000 0.00000 -0.00001 -0.00001 -2.95949 D42 -2.99692 -0.00000 0.00000 -0.00000 -0.00000 -2.99693 D43 1.20218 -0.00000 0.00000 -0.00001 -0.00001 1.20217 D44 -0.90487 -0.00000 0.00000 -0.00001 -0.00001 -0.90487 D45 -0.88695 0.00000 0.00000 -0.00000 -0.00000 -0.88696 D46 -2.97104 0.00000 0.00000 -0.00000 -0.00000 -2.97105 D47 1.20510 0.00000 0.00000 -0.00000 -0.00000 1.20510 D48 -3.06857 0.00000 0.00000 0.00001 0.00001 -3.06856 D49 0.06724 0.00000 0.00000 0.00001 0.00001 0.06725 D50 1.15201 0.00000 0.00000 0.00001 0.00001 1.15202 D51 -1.99536 0.00000 0.00000 0.00001 0.00001 -1.99535 D52 -0.96664 0.00000 0.00000 0.00001 0.00001 -0.96662 D53 2.16917 0.00000 0.00000 0.00001 0.00001 2.16918 D54 1.11849 -0.00000 0.00000 -0.00000 -0.00000 1.11849 D55 -0.98368 -0.00000 0.00000 -0.00000 -0.00000 -0.98368 D56 -3.07179 -0.00000 0.00000 -0.00000 -0.00000 -3.07179 D57 -1.07166 0.00000 0.00000 0.00000 0.00000 -1.07166 D58 3.10935 0.00000 0.00000 0.00000 0.00000 3.10935 D59 1.02124 0.00000 0.00000 0.00000 0.00000 1.02125 D60 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D61 1.05722 0.00000 0.00000 0.00000 0.00000 1.05722 D62 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03089 D63 1.93033 0.00000 0.00000 0.00002 0.00002 1.93035 D64 -1.22096 0.00000 0.00000 0.00003 0.00003 -1.22093 D65 -2.17155 0.00000 0.00000 0.00002 0.00002 -2.17152 D66 0.96035 0.00000 0.00000 0.00003 0.00003 0.96038 D67 -0.10451 0.00000 0.00000 0.00002 0.00002 -0.10449 D68 3.02739 0.00000 0.00000 0.00003 0.00003 3.02741 D69 -0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D70 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D71 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D72 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D74 0.01570 0.00000 0.00000 0.00000 0.00000 0.01570 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00275 D76 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D77 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D81 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D86 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D87 3.13048 -0.00000 0.00000 -0.00001 -0.00001 3.13046 D88 0.00405 -0.00000 0.00000 -0.00001 -0.00001 0.00404 D89 -2.92715 0.00000 0.00000 0.00004 0.00004 -2.92711 D90 0.21611 0.00000 0.00000 0.00005 0.00005 0.21615 D91 0.22929 0.00000 0.00000 0.00005 0.00005 0.22934 D92 -2.91064 0.00000 0.00000 0.00006 0.00006 -2.91058 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D101 -3.13045 0.00000 0.00000 0.00001 0.00001 -3.13044 D102 0.02448 0.00000 0.00000 0.00001 0.00001 0.02449 D103 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 D104 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D105 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D106 -0.00671 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D107 -0.00741 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D108 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D109 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.12327 0.00000 0.00000 -0.00000 -0.00000 3.12327 D112 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D116 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00066 D117 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D118 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D119 3.13358 0.00000 0.00000 -0.00000 -0.00000 3.13358 D120 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.601524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761006 -1.705507 2.595694 2 9 0 -3.549872 -0.990144 1.769162 3 9 0 -6.992499 -0.954784 -1.395918 4 8 0 -0.814893 0.233614 -1.268195 5 7 0 -2.115231 2.018406 0.699911 6 7 0 1.554683 -1.054362 0.250364 7 7 0 -1.846378 2.725123 -0.422531 8 7 0 -3.654823 3.571693 0.625264 9 7 0 8.629486 0.996582 -1.668699 10 6 0 -1.513366 -0.223574 -0.136415 11 6 0 -0.879279 -1.582872 0.286750 12 6 0 -1.363363 0.816524 1.001566 13 6 0 -2.998599 -0.432830 -0.467604 14 6 0 -0.818249 -2.562404 -0.889775 15 6 0 0.488381 -1.411230 0.896981 16 6 0 -3.943185 -0.800839 0.488938 17 6 0 -3.470796 -0.251714 -1.767523 18 6 0 2.657454 -0.985961 1.075779 19 6 0 -5.286571 -0.982331 0.210825 20 6 0 -4.810210 -0.423491 -2.099752 21 6 0 -3.199294 2.529224 1.301089 22 6 0 2.415495 -1.303167 2.383783 23 6 0 -5.696053 -0.785864 -1.098657 24 6 0 3.952196 -0.574304 0.499652 25 6 0 -2.796611 3.644128 -0.421149 26 6 0 5.150547 -0.725496 1.208343 27 6 0 3.987695 -0.017276 -0.784468 28 6 0 6.355416 -0.321150 0.656529 29 6 0 5.187299 0.388560 -1.347602 30 6 0 6.376834 0.239163 -0.626069 31 6 0 7.622642 0.657812 -1.202994 32 1 0 -1.531808 -1.999885 1.058745 33 1 0 -0.308661 1.079694 1.102057 34 1 0 -1.729331 0.428583 1.951063 35 1 0 -0.158117 -2.178123 -1.668076 36 1 0 -1.813810 -2.713994 -1.313564 37 1 0 -0.436516 -3.528273 -0.550786 38 1 0 -1.009717 1.181085 -1.368019 39 1 0 -2.757242 0.025051 -2.533755 40 1 0 -5.983817 -1.264695 0.989139 41 1 0 -5.164360 -0.280479 -3.113283 42 1 0 -3.607961 2.119668 2.213437 43 1 0 3.100205 -1.310055 3.218787 44 1 0 -2.865129 4.390468 -1.199284 45 1 0 5.151559 -1.173581 2.195747 46 1 0 3.060964 0.095187 -1.334453 47 1 0 7.278861 -0.442928 1.210995 48 1 0 5.206616 0.821565 -2.341256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447310 0.000000 3 F 8.752907 4.676607 0.000000 4 O 4.601444 4.266525 6.292171 0.000000 5 N 5.072894 3.500409 6.084414 2.958007 0.000000 6 N 2.560173 5.326102 8.704854 3.095124 4.807522 7 N 5.961428 4.637739 6.400918 2.826080 1.353370 8 N 7.157582 4.704240 5.976140 4.774219 2.188291 9 N 9.348760 12.810260 15.745750 9.483608 11.050040 10 C 3.851404 2.892440 5.669383 1.406347 2.467419 11 C 2.834924 3.111421 6.371603 2.391991 3.829814 12 C 3.662626 2.938381 6.369665 2.406744 1.449421 13 C 5.013794 2.370152 4.133453 2.419435 2.855168 14 C 3.921327 4.123556 6.400155 2.821511 5.019270 15 C 1.745436 4.152770 7.837684 3.015298 4.310456 16 C 5.233188 1.352592 3.588132 3.734143 3.366611 17 C 6.249746 3.613817 3.610372 2.745668 3.616522 18 C 2.534640 6.245934 9.961518 4.363344 5.652081 19 C 6.540930 2.333366 2.343623 4.864352 4.393292 20 C 7.397920 4.108290 2.353728 4.133501 4.589541 21 C 5.940785 3.567626 5.813825 4.190038 1.340725 22 C 1.715843 6.005110 10.144844 5.112147 5.864789 23 C 7.495838 3.587786 1.340772 4.989368 4.890916 24 C 3.982048 7.620079 11.114148 5.148121 6.601205 25 C 7.097646 5.180863 6.301241 4.034390 2.089026 26 C 4.706722 8.722491 12.421284 6.529901 7.783253 27 C 4.968615 8.017632 11.037094 4.833404 6.602506 28 C 6.080643 9.990007 13.519646 7.444841 8.787904 29 C 6.287032 9.378337 12.253749 6.004717 7.757296 30 C 6.760105 10.285321 13.444598 7.220339 8.777191 31 C 8.191297 11.677951 14.705101 8.448443 10.014910 32 H 2.775944 2.365767 6.077561 3.304109 4.076249 33 H 3.336538 3.903167 7.419748 2.567142 2.075234 34 H 3.342405 2.315221 6.388812 3.352288 2.059571 35 H 4.387241 4.972917 6.948338 2.531350 5.200818 36 H 4.788425 3.935578 5.469956 3.112601 5.151752 37 H 3.828429 4.638668 7.093518 3.848329 5.928572 38 H 5.213338 4.583507 6.352668 0.972432 2.489900 39 H 6.456326 4.491545 4.493567 2.327629 3.852562 40 H 6.947515 2.570584 2.608060 5.835946 5.082161 41 H 8.350634 5.191191 2.597329 4.752526 5.396527 42 H 5.819446 3.141924 5.825358 4.845637 2.128205 43 H 2.452852 6.813757 11.103350 6.151741 6.680132 44 H 8.044354 6.183165 6.756150 4.635478 3.129851 45 H 4.440705 8.713812 12.665941 7.041139 8.076666 46 H 4.896770 7.383328 10.108330 3.878894 5.884760 47 H 6.781882 10.856908 14.516531 8.491934 9.724625 48 H 7.107954 9.841438 12.363958 6.144568 8.018139 6 7 8 9 10 6 N 0.000000 7 N 5.128793 0.000000 8 N 6.977098 2.255001 0.000000 9 N 7.611965 10.690394 12.759221 0.000000 10 C 3.201989 2.981204 4.423804 10.330253 0.000000 11 C 2.490947 4.471821 5.864109 10.044599 1.558469 12 C 3.546761 2.429837 3.603241 10.345036 1.548969 13 C 4.651254 3.361891 4.202522 11.777021 1.536031 14 C 3.033959 5.406783 6.925939 10.125848 2.553598 15 C 1.297101 4.929668 6.486099 8.868928 2.546650 16 C 5.508879 4.202355 4.384151 12.882476 2.574553 17 C 5.474628 3.648191 4.514171 12.164902 2.548105 18 C 1.379164 6.025079 7.798719 6.864970 4.409806 19 C 6.841748 5.097184 4.855254 14.181162 3.864371 20 C 6.814170 4.638011 4.972135 13.521386 3.842374 21 C 6.045363 2.199915 1.323248 12.291813 3.533648 22 C 2.313953 6.501237 7.981567 7.766926 4.790915 23 C 7.380049 5.253967 5.111440 14.447254 4.328620 24 C 2.457777 6.734991 8.664399 5.389479 5.513616 25 C 6.438983 1.321936 1.355270 11.794981 4.084962 26 C 3.735788 7.970162 9.815312 4.831764 6.816747 27 C 2.840065 6.456637 8.560148 4.832805 5.542942 28 C 4.873356 8.815530 10.740581 3.509203 7.909235 29 C 4.222726 7.469129 9.602482 3.510192 6.836709 30 C 5.068972 8.593174 10.644516 2.595227 7.918910 31 C 6.470232 9.723437 11.790438 1.159907 9.240188 32 H 3.327750 4.961738 5.978092 10.939364 2.141035 33 H 2.958315 2.719629 4.199308 9.358123 2.164171 34 H 3.984502 3.304806 3.917193 10.987738 2.197615 35 H 2.806588 5.333238 7.109623 9.343486 2.828948 36 H 4.067800 5.511715 6.830684 11.088595 2.770946 37 H 3.275202 6.411640 7.883534 10.193942 3.500335 38 H 3.767298 1.994493 4.084700 9.645657 1.934833 39 H 5.244917 3.546452 4.833603 11.460793 2.712246 40 H 7.577534 5.918603 5.380266 15.024184 4.726070 41 H 7.553712 5.223294 5.576259 13.927954 4.711129 42 H 6.370323 3.227705 2.152409 12.887491 3.924273 43 H 3.356420 7.349187 8.728587 7.731821 5.807139 44 H 7.161173 2.101088 2.150113 11.994374 4.924057 45 H 4.090995 8.427716 10.126026 5.633785 7.124796 46 H 2.470220 5.641823 7.812066 5.650900 4.739346 47 H 5.836340 9.796680 11.662148 3.491278 8.897577 48 H 4.855121 7.553129 9.741075 3.492708 7.149251 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526493 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898755 3.870192 2.494991 0.000000 16 C 3.168592 3.087739 1.393788 3.843070 4.491976 17 C 3.564826 3.640091 1.394835 3.625705 4.911125 18 C 3.672512 4.406975 5.888881 4.292911 2.217589 19 C 4.448667 4.387791 2.448884 4.865578 5.831366 20 C 4.742550 4.799642 2.438428 4.687723 6.166937 21 C 4.829150 2.528576 3.455766 6.032739 5.411970 22 C 3.915522 4.547899 6.180640 4.770635 2.436396 23 C 5.075026 5.074523 2.792690 5.195450 6.528467 24 C 4.940210 5.517380 7.019198 5.351652 3.585572 25 C 5.612380 3.474717 4.082223 6.531046 6.171327 26 C 6.159807 6.697134 8.324844 6.588084 4.722602 27 C 5.223603 5.702540 7.005812 5.439288 4.124995 28 C 7.353195 7.809794 9.421982 7.673052 5.972285 29 C 6.584908 6.972296 8.273935 6.707041 5.509740 30 C 7.536857 7.930522 9.400820 7.725770 6.302171 31 C 8.917547 9.253839 10.702385 9.039719 7.719359 32 H 1.093467 2.822022 2.633796 2.149959 2.110414 33 H 2.842461 1.091674 3.462273 4.182338 2.623363 34 H 2.745628 1.089025 2.864092 4.224504 3.068264 35 H 2.166967 4.188976 3.543377 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726415 38 H 3.224086 2.423407 2.714981 3.778768 3.754280 39 H 3.750655 3.881729 2.129997 3.627298 4.936286 40 H 5.162451 5.067566 3.424270 5.647784 6.474512 41 H 5.623022 5.708150 3.422477 5.388864 7.022414 42 H 4.986645 2.864444 3.751606 6.271699 5.565996 43 H 4.950511 5.418658 7.180140 5.814029 3.496090 44 H 6.467819 4.457815 4.880305 7.254511 7.021400 45 H 6.338989 6.915981 8.606232 6.862061 4.846493 46 H 4.579268 5.054896 6.143984 4.723221 3.723812 47 H 8.289085 8.736023 10.413644 8.629518 6.866355 48 H 7.051655 7.371505 8.509385 7.060951 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629260 6.795509 0.000000 19 C 1.383825 2.782930 7.990975 0.000000 20 C 2.755983 1.390652 8.134272 2.424456 0.000000 21 C 3.507462 4.150147 6.834383 4.228051 4.783231 22 C 6.653990 7.279239 1.367493 8.009151 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898637 7.768202 1.475717 9.252281 9.141083 25 C 4.679811 4.176702 7.309264 5.291825 4.839196 26 C 9.122454 9.132787 2.510165 10.487823 10.500066 27 C 8.070588 7.526649 2.483629 9.377310 8.904949 28 C 10.311128 10.121032 3.780564 11.669261 11.501250 29 C 9.388998 8.691887 3.763270 10.677546 10.058596 30 C 10.432048 9.925709 4.269778 11.757017 11.303133 31 C 11.779586 11.144967 5.705075 13.089565 12.511962 32 H 2.752659 3.847541 4.310249 3.981536 4.817577 33 H 4.137884 4.472834 3.614617 5.461303 5.724954 34 H 2.924113 4.162138 4.691582 4.203934 5.160131 35 H 4.569065 3.833378 4.108215 5.591174 4.990696 36 H 3.382812 3.002417 5.356049 4.169231 3.852650 37 H 4.562526 4.628514 4.322235 5.530362 5.582846 38 H 3.997693 2.875661 4.910843 5.046246 4.189731 39 H 3.350407 1.082991 6.585576 3.865882 2.145746 40 H 2.151637 3.865306 8.646199 1.082430 3.409725 41 H 3.839016 2.163343 8.900939 3.399592 1.083106 42 H 3.408172 4.635765 7.084816 4.055932 5.149433 43 H 7.571045 8.316336 2.212137 8.915899 9.573272 44 H 5.564348 4.715886 8.036220 6.059600 5.269571 45 H 9.261020 9.534273 2.740454 10.626902 10.874318 46 H 7.292854 6.555287 2.672250 8.557468 7.925282 47 H 11.250945 11.156310 4.655166 12.616709 12.534235 48 H 9.713961 8.762338 4.630497 10.948704 10.096796 21 22 23 24 25 21 C 0.000000 22 C 6.883698 0.000000 23 C 4.793996 8.842636 0.000000 24 C 7.836963 2.538235 9.782027 0.000000 25 C 2.090758 7.714235 5.337659 8.011831 0.000000 26 C 8.962234 3.032469 11.089392 1.400410 9.214455 27 C 7.904873 3.763395 9.719281 1.400180 7.717816 28 C 9.991624 4.412565 12.187474 2.421603 10.032168 29 C 9.051682 4.946521 10.949365 2.421763 8.671785 30 C 10.032972 5.208665 12.125535 2.794252 9.787128 31 C 11.264409 6.620028 13.397115 4.229573 10.866931 32 H 4.832398 4.221652 4.844499 5.693783 5.970318 33 H 3.239832 3.839515 6.111255 4.610152 3.884118 34 H 2.644986 4.512847 5.148840 5.949128 4.135965 35 H 6.342225 4.879200 5.738585 4.915887 6.512686 36 H 6.020575 5.792049 4.340010 6.411930 6.495231 37 H 6.910546 4.657978 5.956819 5.393528 7.551833 38 H 3.706193 5.655051 5.089517 5.584815 3.186869 39 H 4.601339 7.259721 3.369525 7.387648 4.190748 40 H 4.716430 8.514397 2.161245 9.971990 6.020277 41 H 5.589508 9.419014 2.144021 9.810771 5.315671 42 H 1.080335 6.930140 4.875676 8.206736 3.150129 43 H 7.622422 1.079864 9.812709 2.942943 8.518539 44 H 3.134926 8.552242 5.900734 8.602980 1.080376 45 H 9.178666 2.745577 11.343461 2.162023 9.655665 46 H 7.215362 4.024587 8.804385 2.146265 6.909435 47 H 10.891902 5.076196 13.183341 3.404404 10.994683 48 H 9.318910 5.884796 11.090359 3.404816 8.700880 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804433 6.147608 8.073923 7.526060 8.390384 33 H 5.750909 4.818817 6.824278 6.056737 6.956202 34 H 7.015429 6.353448 8.221985 7.663064 8.508078 35 H 6.210139 4.757918 7.160883 5.938353 7.045185 36 H 7.669185 6.419477 8.737460 7.657841 8.733867 37 H 6.493487 5.652907 7.607469 6.899551 7.785948 38 H 6.944173 5.172111 7.784644 6.247521 7.483237 39 H 8.780646 6.968212 9.661175 8.040823 9.333619 40 H 11.149567 10.204548 12.379724 11.532018 12.556121 41 H 11.192488 9.447369 12.120989 10.522456 11.817589 42 H 9.263727 8.440850 10.375472 9.645430 10.549655 43 H 2.930443 4.299415 4.259048 5.300298 5.283871 44 H 9.809221 8.158522 10.519593 8.993268 10.147699 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270236 3.313876 0.000000 34 H 9.872184 2.594746 1.778499 0.000000 35 H 8.294518 3.058488 4.278980 4.728826 0.000000 36 H 10.021373 2.493457 4.742654 4.532187 1.775994 37 H 9.104873 2.475121 4.897101 4.856679 1.774472 38 H 8.649778 4.034890 2.569637 3.478564 3.478439 39 H 10.483954 4.302106 4.508542 4.618769 3.515512 40 H 13.915358 4.512841 6.141361 4.679011 6.467915 41 H 12.962909 5.792893 6.572441 6.160340 5.545462 42 H 11.829432 4.755465 3.633468 2.541232 6.740814 43 H 6.623977 5.157247 4.670312 5.287193 5.937309 44 H 11.132209 6.907464 4.774194 5.187606 7.119977 45 H 4.583851 6.829564 6.007279 7.069190 6.643109 46 H 4.598122 5.586616 4.273196 5.818306 3.954962 47 H 2.675286 8.948473 7.739556 9.080460 8.161408 48 H 2.675750 8.057725 6.507020 8.166137 6.183175 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813988 0.000000 39 H 3.143454 4.684447 2.397748 0.000000 40 H 4.979143 6.186089 6.023264 4.948233 0.000000 41 H 4.515216 6.282282 4.737423 2.494678 4.297680 42 H 6.246840 7.042601 4.523123 5.258039 4.312483 43 H 6.830871 5.624817 6.643496 8.317688 9.353761 44 H 7.182737 8.308139 3.710952 4.566105 6.818818 45 H 7.950126 6.656922 7.497079 9.292687 11.200929 46 H 5.626309 5.096663 4.213163 5.940940 9.436971 47 H 9.706070 8.494131 8.831152 10.722197 13.289964 48 H 7.927339 7.346551 6.302320 8.005905 11.860430 41 42 43 44 45 41 H 0.000000 42 H 6.046241 0.000000 43 H 10.462226 7.600870 0.000000 44 H 5.546855 4.165933 9.359516 0.000000 45 H 11.636220 9.358151 2.296364 10.332094 0.000000 46 H 8.423854 7.820524 4.765316 7.320265 4.294493 47 H 13.174199 11.229188 4.716386 11.492245 2.455403 48 H 10.457900 10.006351 6.316236 8.899114 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833531 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2689797599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2268516969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 0.000006 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 848. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000518 -0.000003183 -0.000002067 2 9 0.000000375 -0.000002071 -0.000000425 3 9 -0.000000270 0.000001793 0.000000328 4 8 -0.000000208 0.000001537 0.000000545 5 7 0.000000233 -0.000000761 0.000002998 6 7 0.000000083 -0.000000324 -0.000001494 7 7 -0.000000052 0.000000477 0.000003768 8 7 0.000000193 -0.000000646 0.000005168 9 7 -0.000000245 0.000001768 -0.000000352 10 6 -0.000000047 0.000000188 0.000000124 11 6 -0.000000002 -0.000000315 -0.000001651 12 6 0.000000150 -0.000001239 0.000001408 13 6 -0.000000029 0.000000557 0.000000273 14 6 -0.000000192 0.000001095 -0.000002752 15 6 0.000000085 -0.000001161 -0.000001662 16 6 0.000000007 -0.000000578 -0.000000090 17 6 -0.000000354 0.000002123 0.000000411 18 6 0.000000284 -0.000001345 -0.000001613 19 6 0.000000049 -0.000000195 -0.000000046 20 6 -0.000000444 0.000002588 0.000000528 21 6 0.000000234 -0.000001616 0.000003758 22 6 0.000000402 -0.000002907 -0.000001946 23 6 -0.000000228 0.000001350 0.000000226 24 6 0.000000089 -0.000000678 -0.000001330 25 6 0.000000026 0.000000496 0.000004847 26 6 0.000000132 -0.000001572 -0.000001750 27 6 -0.000000129 0.000000749 -0.000000540 28 6 0.000000156 -0.000000952 -0.000001468 29 6 -0.000000247 0.000001524 -0.000000500 30 6 -0.000000182 0.000000559 -0.000000800 31 6 -0.000000198 0.000001347 -0.000000616 32 1 0.000000120 -0.000001265 -0.000001968 33 1 0.000000250 -0.000001372 0.000001414 34 1 0.000000429 -0.000002311 0.000000976 35 1 -0.000000356 0.000001962 -0.000002477 36 1 -0.000000300 0.000001580 -0.000002789 37 1 -0.000000164 0.000000645 -0.000004016 38 1 -0.000000209 0.000001611 0.000001677 39 1 -0.000000490 0.000003099 0.000000671 40 1 0.000000177 -0.000001105 -0.000000271 41 1 -0.000000580 0.000003800 0.000000776 42 1 0.000000526 -0.000002620 0.000003310 43 1 0.000000564 -0.000003947 -0.000002048 44 1 -0.000000153 0.000001478 0.000005873 45 1 0.000000420 -0.000002708 -0.000002310 46 1 -0.000000258 0.000001507 -0.000000383 47 1 0.000000243 -0.000001598 -0.000001817 48 1 -0.000000409 0.000002639 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000036 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= -5.78D-11 DEPred=-3.60D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47027 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.45657368D-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= 3.07596531D-03 Quartic linear search produced a step of -0.10795. Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 -0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 0.00000 -0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 -0.00000 0.00000 -0.00000 -0.00000 2.92713 R18 2.90268 -0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R22 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R24 2.63388 -0.00000 0.00000 -0.00000 -0.00000 2.63388 R25 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 0.00000 -0.00000 2.61505 R30 2.62795 0.00000 0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61918 0.00000 0.00000 -0.00000 -0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 0.00000 0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64421 0.00000 -0.00000 0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 -0.00000 0.00000 0.00000 2.71236 A1 1.56167 0.00000 0.00000 -0.00000 -0.00000 1.56167 A2 1.87533 0.00000 -0.00000 0.00000 0.00000 1.87534 A3 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A4 1.91087 0.00000 -0.00000 0.00000 0.00000 1.91087 A5 2.26796 0.00000 -0.00000 0.00000 0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 0.00000 0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A13 1.91042 -0.00000 -0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 0.00000 0.00000 1.94478 A16 1.96032 -0.00000 0.00000 -0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 -0.00000 -0.00000 1.85618 A18 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A19 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A20 1.87449 0.00000 -0.00000 0.00000 0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 -0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 0.00000 0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 -0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 -0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.480861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761005 -1.705507 2.595692 2 9 0 -3.549869 -0.990152 1.769160 3 9 0 -6.992499 -0.954783 -1.395915 4 8 0 -0.814893 0.233615 -1.268196 5 7 0 -2.115231 2.018405 0.699912 6 7 0 1.554684 -1.054362 0.250363 7 7 0 -1.846379 2.725122 -0.422531 8 7 0 -3.654824 3.571691 0.625266 9 7 0 8.629489 0.996576 -1.668699 10 6 0 -1.513366 -0.223574 -0.136416 11 6 0 -0.879278 -1.582871 0.286749 12 6 0 -1.363362 0.816524 1.001566 13 6 0 -2.998599 -0.432830 -0.467604 14 6 0 -0.818248 -2.562403 -0.889777 15 6 0 0.488381 -1.411230 0.896980 16 6 0 -3.943184 -0.800843 0.488938 17 6 0 -3.470798 -0.251709 -1.767523 18 6 0 2.657454 -0.985959 1.075779 19 6 0 -5.286570 -0.982335 0.210825 20 6 0 -4.810212 -0.423486 -2.099750 21 6 0 -3.199294 2.529223 1.301090 22 6 0 2.415494 -1.303164 2.383783 23 6 0 -5.696053 -0.785863 -1.098656 24 6 0 3.952196 -0.574303 0.499652 25 6 0 -2.796613 3.644126 -0.421149 26 6 0 5.150546 -0.725489 1.208346 27 6 0 3.987697 -0.017281 -0.784470 28 6 0 6.355415 -0.321144 0.656532 29 6 0 5.187301 0.388554 -1.347605 30 6 0 6.376835 0.239161 -0.626069 31 6 0 7.622643 0.657808 -1.202994 32 1 0 -1.531808 -1.999885 1.058743 33 1 0 -0.308660 1.079693 1.102057 34 1 0 -1.729330 0.428582 1.951063 35 1 0 -0.158117 -2.178122 -1.668078 36 1 0 -1.813810 -2.713993 -1.313566 37 1 0 -0.436516 -3.528272 -0.550788 38 1 0 -1.009716 1.181087 -1.368019 39 1 0 -2.757245 0.025061 -2.533753 40 1 0 -5.983815 -1.264703 0.989139 41 1 0 -5.164363 -0.280470 -3.113280 42 1 0 -3.607960 2.119667 2.213439 43 1 0 3.100203 -1.310052 3.218788 44 1 0 -2.865132 4.390466 -1.199284 45 1 0 5.151557 -1.173568 2.195753 46 1 0 3.060966 0.095178 -1.334457 47 1 0 7.278859 -0.442919 1.211000 48 1 0 5.206619 0.821552 -2.341261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447306 0.000000 3 F 8.752905 4.676607 0.000000 4 O 4.601443 4.266525 6.292171 0.000000 5 N 5.072892 3.500413 6.084413 2.958006 0.000000 6 N 2.560173 5.326099 8.704854 3.095125 4.807521 7 N 5.961426 4.637742 6.400917 2.826079 1.353369 8 N 7.157579 4.704245 5.976137 4.774218 2.188291 9 N 9.348761 12.810259 15.745753 9.483610 11.050043 10 C 3.851403 2.892440 5.669383 1.406347 2.467418 11 C 2.834923 3.111417 6.371603 2.391991 3.829814 12 C 3.662624 2.938382 6.369665 2.406744 1.449420 13 C 5.013793 2.370152 4.133453 2.419435 2.855168 14 C 3.921327 4.123551 6.400155 2.821511 5.019270 15 C 1.745436 4.152767 7.837683 3.015298 4.310455 16 C 5.233185 1.352592 3.588132 3.734143 3.366613 17 C 6.249746 3.613817 3.610372 2.745669 3.616519 18 C 2.534641 6.245931 9.961518 4.363344 5.652079 19 C 6.540927 2.333366 2.343623 4.864353 4.393294 20 C 7.397920 4.108290 2.353728 4.133502 4.589538 21 C 5.940782 3.567631 5.813824 4.190038 1.340725 22 C 1.715843 6.005106 10.144842 5.112146 5.864785 23 C 7.495836 3.587786 1.340772 4.989369 4.890916 24 C 3.982048 7.620076 11.114148 5.148121 6.601205 25 C 7.097644 5.180867 6.301238 4.034388 2.089026 26 C 4.706722 8.722487 12.421284 6.529901 7.783249 27 C 4.968616 8.017631 11.037095 4.833405 6.602510 28 C 6.080643 9.990003 13.519647 7.444841 8.787901 29 C 6.287032 9.378336 12.253751 6.004718 7.757300 30 C 6.760105 10.285319 13.444599 7.220340 8.777193 31 C 8.191297 11.677950 14.705103 8.448444 10.014912 32 H 2.775944 2.365761 6.077560 3.304109 4.076248 33 H 3.336536 3.903168 7.419748 2.567142 2.075234 34 H 3.342402 2.315223 6.388812 3.352288 2.059571 35 H 4.387242 4.972913 6.948339 2.531350 5.200818 36 H 4.788425 3.935573 5.469957 3.112601 5.151751 37 H 3.828430 4.638662 7.093518 3.848329 5.928572 38 H 5.213337 4.583508 6.352670 0.972432 2.489900 39 H 6.456327 4.491545 4.493567 2.327630 3.852557 40 H 6.947512 2.570584 2.608060 5.835946 5.082164 41 H 8.350634 5.191191 2.597329 4.752527 5.396524 42 H 5.819443 3.141930 5.825357 4.845636 2.128205 43 H 2.452851 6.813752 11.103348 6.151740 6.680128 44 H 8.044352 6.183168 6.756146 4.635476 3.129852 45 H 4.440704 8.713808 12.665940 7.041138 8.076660 46 H 4.896771 7.383328 10.108331 3.878897 5.884767 47 H 6.781882 10.856904 14.516531 8.491934 9.724621 48 H 7.107954 9.841439 12.363961 6.144570 8.018146 6 7 8 9 10 6 N 0.000000 7 N 5.128792 0.000000 8 N 6.977097 2.255001 0.000000 9 N 7.611965 10.690398 12.759226 0.000000 10 C 3.201989 2.981202 4.423803 10.330255 0.000000 11 C 2.490947 4.471819 5.864108 10.044600 1.558469 12 C 3.546761 2.429836 3.603241 10.345038 1.548969 13 C 4.651254 3.361890 4.202521 11.777023 1.536031 14 C 3.033960 5.406782 6.925938 10.125848 2.553598 15 C 1.297101 4.929667 6.486099 8.868928 2.546650 16 C 5.508878 4.202356 4.384152 12.882477 2.574553 17 C 5.474630 3.648187 4.514166 12.164905 2.548105 18 C 1.379164 6.025078 7.798717 6.864970 4.409805 19 C 6.841747 5.097184 4.855255 14.181163 3.864371 20 C 6.814172 4.638007 4.972129 13.521389 3.842375 21 C 6.045363 2.199915 1.323249 12.291817 3.533648 22 C 2.313953 6.501234 7.981563 7.766927 4.790914 23 C 7.380049 5.253966 5.111438 14.447256 4.328620 24 C 2.457777 6.734990 8.664398 5.389479 5.513616 25 C 6.438983 1.321936 1.355270 11.794987 4.084960 26 C 3.735788 7.970159 9.815308 4.831764 6.816746 27 C 2.840065 6.456641 8.560152 4.832805 5.542943 28 C 4.873356 8.815528 10.740579 3.509202 7.909235 29 C 4.222726 7.469134 9.602487 3.510193 6.836711 30 C 5.068972 8.593176 10.644518 2.595228 7.918911 31 C 6.470232 9.723440 11.790442 1.159907 9.240189 32 H 3.327751 4.961736 5.978090 10.939364 2.141034 33 H 2.958314 2.719629 4.199309 9.358125 2.164170 34 H 3.984501 3.304806 3.917193 10.987740 2.197616 35 H 2.806588 5.333237 7.109623 9.343486 2.828948 36 H 4.067800 5.511713 6.830683 11.088595 2.770945 37 H 3.275203 6.411638 7.883533 10.193941 3.500335 38 H 3.767298 1.994492 4.084699 9.645659 1.934833 39 H 5.244920 3.546445 4.833595 11.460797 2.712247 40 H 7.577532 5.918605 5.380270 15.024185 4.726070 41 H 7.553714 5.223288 5.576251 13.927958 4.711129 42 H 6.370323 3.227705 2.152409 12.887493 3.924272 43 H 3.356420 7.349184 8.728583 7.731822 5.807137 44 H 7.161173 2.101089 2.150113 11.994380 4.924055 45 H 4.090996 8.427710 10.126019 5.633784 7.124794 46 H 2.470219 5.641831 7.812074 5.650901 4.739348 47 H 5.836341 9.796677 11.662144 3.491277 8.897576 48 H 4.855121 7.553137 9.741084 3.492709 7.149253 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528506 0.000000 14 C 1.532129 3.910431 3.076888 0.000000 15 C 1.507427 2.898754 3.870192 2.494991 0.000000 16 C 3.168590 3.087740 1.393788 3.843067 4.491974 17 C 3.564827 3.640090 1.394835 3.625708 4.911126 18 C 3.672512 4.406973 5.888881 4.292911 2.217589 19 C 4.448665 4.387792 2.448884 4.865576 5.831364 20 C 4.742551 4.799641 2.438428 4.687726 6.166937 21 C 4.829149 2.528576 3.455765 6.032738 5.411970 22 C 3.915522 4.547896 6.180639 4.770636 2.436396 23 C 5.075026 5.074523 2.792690 5.195450 6.528466 24 C 4.940211 5.517379 7.019198 5.351653 3.585572 25 C 5.612379 3.474717 4.082221 6.531044 6.171327 26 C 6.159807 6.697131 8.324844 6.588086 4.722602 27 C 5.223603 5.702542 7.005813 5.439287 4.124994 28 C 7.353196 7.809792 9.421981 7.673054 5.972285 29 C 6.584908 6.972298 8.273937 6.707039 5.509739 30 C 7.536857 7.930523 9.400821 7.725770 6.302171 31 C 8.917547 9.253841 10.702386 9.039719 7.719359 32 H 1.093467 2.822021 2.633795 2.149959 2.110414 33 H 2.842461 1.091674 3.462272 4.182337 2.623362 34 H 2.745628 1.089025 2.864092 4.224504 3.068263 35 H 2.166967 4.188976 3.543377 1.090504 2.754198 36 H 2.171127 4.245855 2.706120 1.092575 3.447287 37 H 2.163814 4.705964 4.019074 1.092491 2.726414 38 H 3.224086 2.423407 2.714982 3.778768 3.754280 39 H 3.750658 3.881727 2.129997 3.627304 4.936289 40 H 5.162448 5.067567 3.424270 5.647780 6.474510 41 H 5.623024 5.708148 3.422477 5.388868 7.022415 42 H 4.986644 2.864443 3.751606 6.271699 5.565995 43 H 4.950511 5.418654 7.180139 5.814030 3.496090 44 H 6.467817 4.457815 4.880302 7.254509 7.021399 45 H 6.338991 6.915976 8.606231 6.862065 4.846494 46 H 4.579267 5.054901 6.143986 4.723217 3.723812 47 H 8.289086 8.736020 10.413643 8.629521 6.866355 48 H 7.051655 7.371510 8.509387 7.060948 6.142743 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629258 6.795510 0.000000 19 C 1.383825 2.782930 7.990974 0.000000 20 C 2.755983 1.390652 8.134273 2.424456 0.000000 21 C 3.507464 4.150143 6.834381 4.228053 4.783227 22 C 6.653987 7.279239 1.367493 8.009148 8.549078 23 C 2.365001 2.384211 8.634193 1.386009 1.384998 24 C 7.898636 7.768203 1.475717 9.252281 9.141085 25 C 4.679811 4.176695 7.309263 5.291825 4.839189 26 C 9.122453 9.132788 2.510165 10.487821 10.500067 27 C 8.070588 7.526652 2.483628 9.377311 8.904952 28 C 10.311127 10.121033 3.780564 11.669260 11.501252 29 C 9.388999 8.691889 3.763270 10.677546 10.058598 30 C 10.432048 9.925711 4.269778 11.757017 11.303135 31 C 11.779586 11.144969 5.705075 13.089566 12.511965 32 H 2.752655 3.847542 4.310249 3.981533 4.817577 33 H 4.137885 4.472832 3.614615 5.461303 5.724953 34 H 2.924114 4.162137 4.691580 4.203935 5.160130 35 H 4.569064 3.833381 4.108216 5.591173 4.990699 36 H 3.382809 3.002420 5.356050 4.169229 3.852653 37 H 4.562523 4.628517 4.322236 5.530359 5.582849 38 H 3.997695 2.875662 4.910842 5.046248 4.189732 39 H 3.350407 1.082991 6.585579 3.865882 2.145746 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163343 8.900941 3.399592 1.083106 42 H 3.408175 4.635762 7.084814 4.055934 5.149430 43 H 7.571042 8.316335 2.212137 8.915895 9.573271 44 H 5.564348 4.715879 8.036219 6.059600 5.269564 45 H 9.261018 9.534274 2.740454 10.626899 10.874319 46 H 7.292855 6.555289 2.672250 8.557470 7.925285 47 H 11.250943 11.156311 4.655166 12.616708 12.534237 48 H 9.713963 8.762341 4.630497 10.948706 10.096799 21 22 23 24 25 21 C 0.000000 22 C 6.883695 0.000000 23 C 4.793995 8.842634 0.000000 24 C 7.836962 2.538235 9.782027 0.000000 25 C 2.090758 7.714232 5.337657 8.011831 0.000000 26 C 8.962230 3.032469 11.089392 1.400410 9.214452 27 C 7.904877 3.763395 9.719282 1.400180 7.717821 28 C 9.991622 4.412565 12.187474 2.421603 10.032167 29 C 9.051686 4.946521 10.949366 2.421763 8.671790 30 C 10.032974 5.208666 12.125536 2.794252 9.787130 31 C 11.264411 6.620029 13.397117 4.229573 10.866935 32 H 4.832397 4.221652 4.844498 5.693783 5.970316 33 H 3.239832 3.839511 6.111255 4.610150 3.884119 34 H 2.644986 4.512843 5.148841 5.949126 4.135965 35 H 6.342225 4.879201 5.738586 4.915888 6.512685 36 H 6.020574 5.792049 4.340010 6.411930 6.495229 37 H 6.910546 4.657980 5.956819 5.393529 7.551832 38 H 3.706193 5.655049 5.089519 5.584815 3.186868 39 H 4.601333 7.259723 3.369525 7.387650 4.190738 40 H 4.716433 8.514394 2.161245 9.971988 6.020280 41 H 5.589503 9.419015 2.144021 9.810773 5.315663 42 H 1.080335 6.930136 4.875675 8.206734 3.150129 43 H 7.622418 1.079864 9.812707 2.942943 8.518536 44 H 3.134926 8.552240 5.900730 8.602980 1.080376 45 H 9.178659 2.745577 11.343460 2.162023 9.655659 46 H 7.215368 4.024588 8.804387 2.146265 6.909443 47 H 10.891897 5.076196 13.183341 3.404404 10.994680 48 H 9.318918 5.884797 11.090361 3.404816 8.700889 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147608 8.073923 7.526060 8.390384 33 H 5.750905 4.818819 6.824275 6.056740 6.956203 34 H 7.015426 6.353450 8.221983 7.663067 8.508078 35 H 6.210141 4.757916 7.160885 5.938351 7.045185 36 H 7.669187 6.419476 8.737462 7.657839 8.733867 37 H 6.493490 5.652904 7.607472 6.899548 7.785947 38 H 6.944171 5.172113 7.784642 6.247523 7.483237 39 H 8.780648 6.968215 9.661177 8.040826 9.333622 40 H 11.149565 10.204548 12.379722 11.532018 12.556120 41 H 11.192490 9.447371 12.120991 10.522459 11.817592 42 H 9.263722 8.440853 10.375469 9.645434 10.549655 43 H 2.930443 4.299416 4.259049 5.300300 5.283872 44 H 9.809219 8.158528 10.519592 8.993274 10.147702 45 H 1.084319 3.401955 2.131924 3.872581 3.385231 46 H 3.392003 1.083495 3.871790 2.146518 3.393748 47 H 2.146991 3.872315 1.083980 3.407700 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797079 0.000000 33 H 8.270237 3.313875 0.000000 34 H 9.872184 2.594745 1.778499 0.000000 35 H 8.294518 3.058488 4.278980 4.728826 0.000000 36 H 10.021373 2.493457 4.742654 4.532187 1.775994 37 H 9.104872 2.475121 4.897100 4.856678 1.774472 38 H 8.649779 4.034890 2.569636 3.478564 3.478439 39 H 10.483958 4.302108 4.508540 4.618768 3.515519 40 H 13.915358 4.512837 6.141362 4.679012 6.467913 41 H 12.962912 5.792894 6.572439 6.160339 5.545466 42 H 11.829433 4.755464 3.633468 2.541232 6.740814 43 H 6.623979 5.157246 4.670309 5.287189 5.937310 44 H 11.132214 6.907461 4.774194 5.187606 7.119975 45 H 4.583851 6.829565 6.007273 7.069184 6.643113 46 H 4.598122 5.586616 4.273202 5.818311 3.954958 47 H 2.675286 8.948474 7.739552 9.080456 8.161411 48 H 2.675750 8.057725 6.507025 8.166141 6.183171 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977585 4.813988 0.000000 39 H 3.143460 4.684454 2.397747 0.000000 40 H 4.979140 6.186085 6.023266 4.948233 0.000000 41 H 4.515220 6.282286 4.737423 2.494678 4.297680 42 H 6.246840 7.042600 4.523123 5.258034 4.312488 43 H 6.830871 5.624819 6.643493 8.317689 9.353757 44 H 7.182734 8.308136 3.710951 4.566093 6.818820 45 H 7.950129 6.656927 7.497076 9.292690 11.200925 46 H 5.626306 5.096657 4.213167 5.940943 9.436972 47 H 9.706072 8.494135 8.831150 10.722200 13.289961 48 H 7.927336 7.346546 6.302324 8.005909 11.860431 41 42 43 44 45 41 H 0.000000 42 H 6.046237 0.000000 43 H 10.462226 7.600865 0.000000 44 H 5.546844 4.165933 9.359513 0.000000 45 H 11.636222 9.358143 2.296363 10.332089 0.000000 46 H 8.423857 7.820530 4.765318 7.320274 4.294493 47 H 13.174201 11.229183 4.716386 11.492243 2.455402 48 H 10.457903 10.006357 6.316238 8.899125 4.956614 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833533 0.0627585 0.0596958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2691195658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2269914986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2226 2125. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3450 3027. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000003131 -0.000002063 2 9 0.000000327 -0.000002054 -0.000000414 3 9 -0.000000267 0.000001755 0.000000313 4 8 -0.000000235 0.000001477 0.000000556 5 7 0.000000239 -0.000000708 0.000002947 6 7 0.000000088 -0.000000325 -0.000001470 7 7 -0.000000083 0.000000450 0.000003776 8 7 0.000000157 -0.000000642 0.000005129 9 7 -0.000000272 0.000001853 -0.000000373 10 6 -0.000000013 0.000000166 0.000000143 11 6 0.000000014 -0.000000377 -0.000001644 12 6 0.000000148 -0.000001170 0.000001345 13 6 -0.000000053 0.000000597 0.000000151 14 6 -0.000000208 0.000001066 -0.000002790 15 6 0.000000111 -0.000001086 -0.000001638 16 6 0.000000057 -0.000000572 -0.000000059 17 6 -0.000000323 0.000002135 0.000000469 18 6 0.000000188 -0.000001348 -0.000001591 19 6 0.000000053 -0.000000160 -0.000000028 20 6 -0.000000420 0.000002552 0.000000522 21 6 0.000000311 -0.000001629 0.000003717 22 6 0.000000454 -0.000002990 -0.000001949 23 6 -0.000000235 0.000001422 0.000000239 24 6 0.000000112 -0.000000723 -0.000001326 25 6 0.000000041 0.000000517 0.000004938 26 6 0.000000168 -0.000001567 -0.000001748 27 6 -0.000000128 0.000000786 -0.000000646 28 6 0.000000154 -0.000000972 -0.000001528 29 6 -0.000000229 0.000001548 -0.000000424 30 6 -0.000000100 0.000000612 -0.000000841 31 6 -0.000000279 0.000001207 -0.000000532 32 1 0.000000167 -0.000001289 -0.000001991 33 1 0.000000231 -0.000001341 0.000001448 34 1 0.000000409 -0.000002329 0.000000954 35 1 -0.000000353 0.000001971 -0.000002471 36 1 -0.000000299 0.000001576 -0.000002793 37 1 -0.000000166 0.000000640 -0.000004025 38 1 -0.000000259 0.000001606 0.000001712 39 1 -0.000000475 0.000003026 0.000000657 40 1 0.000000164 -0.000001078 -0.000000257 41 1 -0.000000584 0.000003766 0.000000762 42 1 0.000000488 -0.000002607 0.000003343 43 1 0.000000592 -0.000003953 -0.000002052 44 1 -0.000000142 0.000001480 0.000005903 45 1 0.000000415 -0.000002780 -0.000002304 46 1 -0.000000258 0.000001556 -0.000000355 47 1 0.000000235 -0.000001647 -0.000001833 48 1 -0.000000435 0.000002715 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005903 RMS 0.000001626 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 0.000000060 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= 2.86D-11 DEPred=-3.48D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47027 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.67423919D-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= 3.07596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 0.00000 0.00000 -0.00000 -0.00000 3.29840 R2 3.24247 -0.00000 0.00000 0.00000 0.00000 3.24247 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53369 -0.00000 0.00000 0.00000 0.00000 2.53369 R5 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R6 1.83763 -0.00000 0.00000 -0.00000 -0.00000 1.83763 R7 2.55750 -0.00000 0.00000 -0.00000 -0.00000 2.55750 R8 2.73901 0.00000 0.00000 -0.00000 -0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 -0.00000 2.53360 R10 2.45117 0.00000 0.00000 -0.00000 -0.00000 2.45116 R11 2.60624 0.00000 0.00000 -0.00000 -0.00000 2.60624 R12 2.49810 -0.00000 0.00000 0.00000 0.00000 2.49810 R13 2.50058 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 -0.00000 -0.00000 2.56109 R15 2.19191 0.00000 0.00000 -0.00000 -0.00000 2.19191 R16 2.94508 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.514762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705559 2.595693 2 9 0 -3.549876 -0.990097 1.769178 3 9 0 -6.992506 -0.954757 -1.395897 4 8 0 -0.814889 0.233574 -1.268208 5 7 0 -2.115195 2.018403 0.699884 6 7 0 1.554673 -1.054381 0.250368 7 7 0 -1.846328 2.725110 -0.422562 8 7 0 -3.654765 3.571711 0.625224 9 7 0 8.629443 0.996697 -1.668673 10 6 0 -1.513362 -0.223594 -0.136419 11 6 0 -0.879288 -1.582894 0.286759 12 6 0 -1.363342 0.816515 1.001549 13 6 0 -2.998598 -0.432837 -0.467600 14 6 0 -0.818270 -2.562438 -0.889756 15 6 0 0.488374 -1.411259 0.896986 16 6 0 -3.943187 -0.800813 0.488951 17 6 0 -3.470795 -0.251744 -1.767523 18 6 0 2.657447 -0.985989 1.075779 19 6 0 -5.286577 -0.982291 0.210844 20 6 0 -4.810212 -0.423510 -2.099746 21 6 0 -3.199251 2.529241 1.301056 22 6 0 2.415496 -1.303214 2.383779 23 6 0 -5.696058 -0.785848 -1.098642 24 6 0 3.952183 -0.574311 0.499653 25 6 0 -2.796549 3.644128 -0.421187 26 6 0 5.150543 -0.725544 1.208319 27 6 0 3.987665 -0.017214 -0.784437 28 6 0 6.355405 -0.321169 0.656512 29 6 0 5.187262 0.388652 -1.347565 30 6 0 6.376806 0.239214 -0.626056 31 6 0 7.622606 0.657897 -1.202973 32 1 0 -1.531821 -1.999893 1.058759 33 1 0 -0.308636 1.079673 1.102035 34 1 0 -1.729312 0.428589 1.951052 35 1 0 -0.158135 -2.178172 -1.668062 36 1 0 -1.813833 -2.714023 -1.313543 37 1 0 -0.436547 -3.528308 -0.550758 38 1 0 -1.009699 1.181047 -1.368039 39 1 0 -2.757238 0.024995 -2.533761 40 1 0 -5.983825 -1.264629 0.989165 41 1 0 -5.164361 -0.280517 -3.113280 42 1 0 -3.607927 2.119696 2.213406 43 1 0 3.100211 -1.310110 3.218779 44 1 0 -2.865054 4.390465 -1.199327 45 1 0 5.151567 -1.173685 2.195699 46 1 0 3.060926 0.095281 -1.334403 47 1 0 7.278857 -0.442980 1.210958 48 1 0 5.206566 0.821711 -2.341195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447329 0.000000 3 F 8.752912 4.676607 0.000000 4 O 4.601458 4.266525 6.292169 0.000000 5 N 5.072921 3.500396 6.084418 2.958006 0.000000 6 N 2.560173 5.326099 8.704848 3.095113 4.807493 7 N 5.961451 4.637732 6.400933 2.826082 1.353369 8 N 7.157610 4.704224 5.976149 4.774216 2.188291 9 N 9.348758 12.810229 15.745726 9.483572 11.049940 10 C 3.851417 2.892442 5.669383 1.406347 2.467419 11 C 2.834924 3.111433 6.371603 2.391991 3.829814 12 C 3.662651 2.938372 6.369666 2.406745 1.449420 13 C 5.013804 2.370153 4.133453 2.419434 2.855171 14 C 3.921315 4.123574 6.400157 2.821510 5.019271 15 C 1.745436 4.152777 7.837683 3.015300 4.310452 16 C 5.233200 1.352592 3.588133 3.734142 3.366605 17 C 6.249751 3.613818 3.610372 2.745666 3.616534 18 C 2.534640 6.245933 9.961513 4.363338 5.652059 19 C 6.540940 2.333366 2.343623 4.864351 4.393289 20 C 7.397924 4.108290 2.353728 4.133500 4.589552 21 C 5.940814 3.567606 5.813826 4.190035 1.340725 22 C 1.715844 6.005118 10.144845 5.112154 5.864793 23 C 7.495844 3.587786 1.340772 4.989367 4.890920 24 C 3.982047 7.620069 11.114138 5.148105 6.601161 25 C 7.097671 5.180854 6.301259 4.034390 2.089025 26 C 4.706724 8.722490 12.421277 6.529891 7.783232 27 C 4.968612 8.017604 11.037076 4.833369 6.602412 28 C 6.080644 9.989998 13.519635 7.444823 8.787863 29 C 6.287028 9.378305 12.253727 6.004678 7.757191 30 C 6.760103 10.285298 13.444580 7.220309 8.777112 31 C 8.191295 11.677924 14.705080 8.448410 10.014819 32 H 2.775943 2.365783 6.077560 3.304110 4.076250 33 H 3.336565 3.903160 7.419750 2.567144 2.075233 34 H 3.342431 2.315210 6.388812 3.352288 2.059571 35 H 4.387231 4.972932 6.948341 2.531348 5.200816 36 H 4.788416 3.935599 5.469960 3.112599 5.151754 37 H 3.828408 4.638689 7.093520 3.848329 5.928572 38 H 5.213355 4.583503 6.352670 0.972432 2.489898 39 H 6.456328 4.491545 4.493568 2.327627 3.852578 40 H 6.947527 2.570583 2.608060 5.835945 5.082154 41 H 8.350636 5.191191 2.597329 4.752524 5.396542 42 H 5.819477 3.141897 5.825349 4.845632 2.128205 43 H 2.452853 6.813766 11.103353 6.151750 6.680141 44 H 8.044378 6.183158 6.756174 4.635479 3.129851 45 H 4.440708 8.713824 12.665938 7.041138 8.076676 46 H 4.896765 7.383290 10.108307 3.878847 5.884637 47 H 6.781884 10.856906 14.516522 8.491921 9.724598 48 H 7.107949 9.841397 12.363931 6.144520 8.018005 6 7 8 9 10 6 N 0.000000 7 N 5.128762 0.000000 8 N 6.977069 2.255001 0.000000 9 N 7.611965 10.690276 12.759092 0.000000 10 C 3.201975 2.981207 4.423804 10.330218 0.000000 11 C 2.490946 4.471823 5.864109 10.044599 1.558469 12 C 3.546736 2.429836 3.603241 10.344965 1.548969 13 C 4.651244 3.361902 4.202526 11.776990 1.536031 14 C 3.033970 5.406787 6.925941 10.125879 2.553598 15 C 1.297101 4.929664 6.486096 8.868927 2.546649 16 C 5.508873 4.202358 4.384145 12.882446 2.574553 17 C 5.474617 3.648215 4.514188 12.164873 2.548105 18 C 1.379163 6.025053 7.798695 6.864969 4.409797 19 C 6.841743 5.097189 4.855250 14.181135 3.864371 20 C 6.814161 4.638034 4.972154 13.521359 3.842374 21 C 6.045336 2.199915 1.323249 12.291704 3.533646 22 C 2.313953 6.501238 7.981571 7.766923 4.790919 23 C 7.380043 5.253982 5.111449 14.447227 4.328620 24 C 2.457776 6.734938 8.664347 5.389478 5.513598 25 C 6.438952 1.321936 1.355270 11.794846 4.084965 26 C 3.735785 7.970132 9.815287 4.831764 6.816737 27 C 2.840069 6.456530 8.560039 4.832804 5.542907 28 C 4.873354 8.815477 10.740530 3.509203 7.909219 29 C 4.222729 7.469006 9.602354 3.510191 6.836671 30 C 5.068972 8.593080 10.644419 2.595227 7.918881 31 C 6.470233 9.723329 11.790323 1.159907 9.240155 32 H 3.327751 4.961742 5.978095 10.939366 2.141035 33 H 2.958284 2.719624 4.199307 9.358043 2.164171 34 H 3.984480 3.304806 3.917193 10.987673 2.197615 35 H 2.806597 5.333239 7.109623 9.343518 2.828948 36 H 4.067807 5.511722 6.830688 11.088624 2.770946 37 H 3.275221 6.411642 7.883536 10.193998 3.500335 38 H 3.767278 1.994494 4.084697 9.645591 1.934833 39 H 5.244902 3.546482 4.833626 11.460763 2.712245 40 H 7.577531 5.918604 5.380256 15.024158 4.726070 41 H 7.553701 5.223323 5.576285 13.927929 4.711129 42 H 6.370300 3.227705 2.152409 12.887393 3.924269 43 H 3.356420 7.349192 8.728597 7.731815 5.807145 44 H 7.161141 2.101089 2.150113 11.994224 4.924061 45 H 4.090989 8.427717 10.126038 5.633787 7.124796 46 H 2.470227 5.641684 7.811927 5.650900 4.739299 47 H 5.836337 9.796642 11.662114 3.491279 8.897565 48 H 4.855125 7.552973 9.740910 3.492706 7.149205 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168598 3.087736 1.393788 3.843080 4.491979 17 C 3.564820 3.640096 1.394835 3.625696 4.911120 18 C 3.672512 4.406957 5.888874 4.292916 2.217589 19 C 4.448671 4.387789 2.448884 4.865589 5.831368 20 C 4.742545 4.799647 2.438428 4.687717 6.166933 21 C 4.829149 2.528576 3.455765 6.032738 5.411967 22 C 3.915523 4.547903 6.180642 4.770631 2.436396 23 C 5.075026 5.074525 2.792690 5.195452 6.528466 24 C 4.940210 5.517345 7.019184 5.351666 3.585572 25 C 5.612382 3.474717 4.082233 6.531050 6.171324 26 C 6.159804 6.697118 8.324836 6.588082 4.722600 27 C 5.223605 5.702467 7.005784 5.439326 4.124995 28 C 7.353193 7.809764 9.421967 7.673059 5.972284 29 C 6.584910 6.972217 8.273904 6.707081 5.509740 30 C 7.536857 7.930464 9.400796 7.725795 6.302170 31 C 8.917547 9.253774 10.702357 9.039748 7.719359 32 H 1.093468 2.822023 2.633795 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182336 2.623359 34 H 2.745628 1.089025 2.864091 4.224504 3.068261 35 H 2.166966 4.188973 3.543379 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778767 3.754279 39 H 3.750645 3.881736 2.129997 3.627280 4.936279 40 H 5.162458 5.067562 3.424270 5.647798 6.474516 41 H 5.623015 5.708156 3.422477 5.388853 7.022409 42 H 4.986643 2.864444 3.751599 6.271697 5.565994 43 H 4.950512 5.418666 7.180145 5.814025 3.496090 44 H 6.467823 4.457815 4.880317 7.254517 7.021396 45 H 6.338983 6.915990 8.606231 6.862042 4.846490 46 H 4.579271 5.054799 6.143948 4.723277 3.723813 47 H 8.289082 8.736004 10.413633 8.629517 6.866353 48 H 7.051658 7.371408 8.509346 7.061004 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795501 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134265 2.424456 0.000000 21 C 3.507451 4.150156 6.834362 4.228043 4.783241 22 C 6.653994 7.279239 1.367493 8.009155 8.549078 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898626 7.768187 1.475717 9.252271 9.141071 25 C 4.679812 4.176727 7.309238 5.291830 4.839224 26 C 9.122450 9.132776 2.510165 10.487819 10.500055 27 C 8.070562 7.526625 2.483628 9.377287 8.904929 28 C 10.311117 10.121016 3.780564 11.669251 11.501236 29 C 9.388968 8.691859 3.763269 10.677519 10.058572 30 C 10.432026 9.925685 4.269777 11.756997 11.303112 31 C 11.779559 11.144941 5.705074 13.089541 12.511938 32 H 2.752665 3.847534 4.310250 3.981540 4.817570 33 H 4.137881 4.472838 3.614595 5.461301 5.724958 34 H 2.924109 4.162141 4.691565 4.203931 5.160134 35 H 4.569075 3.833371 4.108219 5.591183 4.990692 36 H 3.382825 3.002406 5.356053 4.169245 3.852642 37 H 4.562538 4.628504 4.322246 5.530373 5.582838 38 H 3.997692 2.875668 4.910830 5.046245 4.189737 39 H 3.350407 1.082991 6.585566 3.865882 2.145747 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163344 8.900932 3.399592 1.083106 42 H 3.408154 4.635766 7.084799 4.055914 5.149433 43 H 7.571051 8.316338 2.212136 8.915904 9.573273 44 H 5.564353 4.715916 8.036192 6.059609 5.269606 45 H 9.261024 9.534266 2.740453 10.626905 10.874311 46 H 7.292819 6.555258 2.672249 8.557439 7.925258 47 H 11.250939 11.156296 4.655165 12.616703 12.534222 48 H 9.713923 8.762305 4.630496 10.948670 10.096767 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.793997 8.842637 0.000000 24 C 7.836918 2.538235 9.782016 0.000000 25 C 2.090758 7.714237 5.337676 8.011776 0.000000 26 C 8.962215 3.032473 11.089385 1.400410 9.214423 27 C 7.904776 3.763390 9.719260 1.400180 7.717703 28 C 9.991583 4.412567 12.187462 2.421603 10.032112 29 C 9.051570 4.946517 10.949340 2.421762 8.671651 30 C 10.032889 5.208663 12.125516 2.794252 9.787024 31 C 11.264310 6.620026 13.397092 4.229572 10.866809 32 H 4.832399 4.221652 4.844498 5.693784 5.970323 33 H 3.239832 3.839520 6.111257 4.610108 3.884115 34 H 2.644986 4.512852 5.148841 5.949096 4.135965 35 H 6.342222 4.879195 5.738588 4.915900 6.512688 36 H 6.020576 5.792046 4.340013 6.411941 6.495238 37 H 6.910546 4.657972 5.956821 5.393553 7.551837 38 H 3.706189 5.655056 5.089519 5.584785 3.186868 39 H 4.601353 7.259719 3.369525 7.387631 4.190780 40 H 4.716415 8.514402 2.161246 9.971982 6.020276 41 H 5.589522 9.419013 2.144021 9.810758 5.315707 42 H 1.080335 6.930149 4.875667 8.206697 3.150129 43 H 7.622434 1.079864 9.812712 2.942941 8.518545 44 H 3.134926 8.552242 5.900756 8.602921 1.080376 45 H 9.178682 2.745584 11.343459 2.162022 9.655669 46 H 7.215236 4.024580 8.804359 2.146265 6.909290 47 H 10.891876 5.076199 13.183331 3.404404 10.994642 48 H 9.318767 5.884791 11.090328 3.404816 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073923 7.526062 8.390386 33 H 5.750890 4.818728 6.824243 6.056645 6.956134 34 H 7.015417 6.353383 8.221959 7.662993 8.508025 35 H 6.210134 4.757961 7.160887 5.938398 7.045210 36 H 7.669183 6.419510 8.737466 7.657877 8.733889 37 H 6.493490 5.652968 7.607486 6.899616 7.785992 38 H 6.944156 5.172047 7.784614 6.247450 7.483184 39 H 8.780631 6.968187 9.661155 8.040795 9.333594 40 H 11.149565 10.204525 12.379716 11.531992 12.556102 41 H 11.192476 9.447350 12.120973 10.522435 11.817569 42 H 9.263714 8.440762 10.375438 9.645329 10.549581 43 H 2.930448 4.299407 4.259050 5.300290 5.283866 44 H 9.809185 8.158403 10.519529 8.993124 10.147586 45 H 1.084320 3.401956 2.131925 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270161 3.313876 0.000000 34 H 9.872124 2.594747 1.778499 0.000000 35 H 8.294548 3.058488 4.278977 4.728825 0.000000 36 H 10.021399 2.493457 4.742654 4.532189 1.775994 37 H 9.104924 2.475121 4.897099 4.856679 1.774472 38 H 8.649718 4.034890 2.569637 3.478563 3.478437 39 H 10.483926 4.302095 4.508548 4.618773 3.515496 40 H 13.915335 4.512849 6.141357 4.679006 6.467928 41 H 12.962886 5.792885 6.572447 6.160345 5.545453 42 H 11.829344 4.755464 3.633471 2.541233 6.740810 43 H 6.623972 5.157248 4.670322 5.287202 5.937303 44 H 11.132075 6.907469 4.774190 5.187606 7.119980 45 H 4.583852 6.829562 6.007290 7.069203 6.643085 46 H 4.598122 5.586618 4.273079 5.818221 3.955032 47 H 2.675286 8.948474 7.739534 9.080445 8.161403 48 H 2.675749 8.057729 6.506906 8.166047 6.183237 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813988 0.000000 39 H 3.143433 4.684429 2.397760 0.000000 40 H 4.979161 6.186106 6.023261 4.948233 0.000000 41 H 4.515202 6.282268 4.737431 2.494679 4.297680 42 H 6.246838 7.042599 4.523118 5.258045 4.312459 43 H 6.830867 5.624809 6.643503 8.317688 9.353767 44 H 7.182747 8.308144 3.710953 4.566143 6.818820 45 H 7.950108 6.656898 7.497078 9.292675 11.200935 46 H 5.626358 5.096746 4.213076 5.940912 9.436941 47 H 9.706068 8.494137 8.831130 10.722179 13.289960 48 H 7.927388 7.346635 6.302230 8.005873 11.860395 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462227 7.600886 0.000000 44 H 5.546900 4.165933 9.359520 0.000000 45 H 11.636209 9.358173 2.296381 10.332094 0.000000 46 H 8.423834 7.820410 4.765306 7.320116 4.294493 47 H 13.174183 11.229171 4.716391 11.492197 2.455404 48 H 10.457875 10.006220 6.316226 8.898928 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833514 0.0627591 0.0596959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2702663600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.2281382784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54439.chk" 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2284 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1329 231. Error on total polarization charges = 0.00958 SCF Done: E(RwB97XD) = -1794.99438199 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 0.000000569 -0.000003242 -0.000002069 2 9 0.000000427 -0.000002121 -0.000000453 3 9 -0.000000214 0.000001794 0.000000343 4 8 -0.000000136 0.000001542 0.000000533 5 7 0.000000272 -0.000000719 0.000003236 6 7 0.000000119 -0.000000258 -0.000001549 7 7 -0.000000104 0.000000599 0.000003646 8 7 0.000000312 -0.000000633 0.000005270 9 7 -0.000000131 0.000001710 -0.000000361 10 6 -0.000000046 0.000000186 0.000000064 11 6 -0.000000039 -0.000000275 -0.000001612 12 6 0.000000174 -0.000001364 0.000001446 13 6 0.000000023 0.000000548 0.000000434 14 6 -0.000000168 0.000001123 -0.000002697 15 6 -0.000000006 -0.000001224 -0.000001668 16 6 -0.000000125 -0.000000574 -0.000000106 17 6 -0.000000426 0.000002113 0.000000297 18 6 0.000000399 -0.000001342 -0.000001575 19 6 0.000000102 -0.000000241 -0.000000066 20 6 -0.000000455 0.000002642 0.000000549 21 6 0.000000028 -0.000001623 0.000003756 22 6 0.000000343 -0.000002867 -0.000002010 23 6 -0.000000276 0.000001320 0.000000222 24 6 0.000000025 -0.000000635 -0.000001347 25 6 -0.000000034 0.000000498 0.000004660 26 6 0.000000067 -0.000001561 -0.000001711 27 6 -0.000000095 0.000000680 -0.000000460 28 6 0.000000230 -0.000000927 -0.000001456 29 6 -0.000000274 0.000001525 -0.000000562 30 6 -0.000000189 0.000000517 -0.000000777 31 6 -0.000000298 0.000001405 -0.000000616 32 1 0.000000092 -0.000001251 -0.000001981 33 1 0.000000280 -0.000001394 0.000001382 34 1 0.000000460 -0.000002292 0.000000998 35 1 -0.000000344 0.000001965 -0.000002502 36 1 -0.000000302 0.000001578 -0.000002792 37 1 -0.000000161 0.000000654 -0.000004006 38 1 -0.000000242 0.000001587 0.000001673 39 1 -0.000000477 0.000003147 0.000000669 40 1 0.000000182 -0.000001108 -0.000000292 41 1 -0.000000565 0.000003817 0.000000785 42 1 0.000000620 -0.000002628 0.000003262 43 1 0.000000530 -0.000003946 -0.000002037 44 1 -0.000000149 0.000001443 0.000005889 45 1 0.000000429 -0.000002683 -0.000002331 46 1 -0.000000259 0.000001508 -0.000000380 47 1 0.000000234 -0.000001608 -0.000001827 48 1 -0.000000401 0.000002615 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000001626 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 0.000000086 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= 5.32D-11 DEPred=-3.51D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00308 0.00350 0.00446 0.00526 0.00562 Eigenvalues --- 0.00721 0.01100 0.01334 0.01512 0.01637 Eigenvalues --- 0.01864 0.01942 0.02007 0.02100 0.02123 Eigenvalues --- 0.02151 0.02177 0.02196 0.02206 0.02213 Eigenvalues --- 0.02226 0.02231 0.02253 0.02261 0.02280 Eigenvalues --- 0.02285 0.02288 0.02323 0.02455 0.02517 Eigenvalues --- 0.02566 0.02811 0.03796 0.04158 0.04699 Eigenvalues --- 0.05010 0.05426 0.05462 0.05619 0.05663 Eigenvalues --- 0.05766 0.06002 0.06606 0.07115 0.07320 Eigenvalues --- 0.07928 0.08665 0.09233 0.09363 0.12815 Eigenvalues --- 0.14622 0.15368 0.15500 0.15951 0.15993 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16019 Eigenvalues --- 0.16054 0.16179 0.16212 0.16467 0.17314 Eigenvalues --- 0.18301 0.20028 0.22041 0.22130 0.22546 Eigenvalues --- 0.23001 0.23128 0.23344 0.24100 0.24237 Eigenvalues --- 0.24614 0.24909 0.24979 0.25319 0.25378 Eigenvalues --- 0.25924 0.25979 0.26771 0.27784 0.28458 Eigenvalues --- 0.29334 0.29678 0.30831 0.31440 0.32274 Eigenvalues --- 0.33254 0.33812 0.33897 0.34527 0.34541 Eigenvalues --- 0.34650 0.34738 0.34816 0.35215 0.35452 Eigenvalues --- 0.35500 0.35547 0.35548 0.35662 0.35694 Eigenvalues --- 0.35767 0.35937 0.36091 0.36379 0.36500 Eigenvalues --- 0.37057 0.40931 0.42245 0.42853 0.43263 Eigenvalues --- 0.43665 0.44220 0.44865 0.46113 0.46746 Eigenvalues --- 0.47026 0.47683 0.47765 0.48047 0.48523 Eigenvalues --- 0.48802 0.49508 0.49938 0.50760 0.52410 Eigenvalues --- 0.52714 0.53660 0.55320 0.56506 0.61402 Eigenvalues --- 0.65929 0.66866 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.51021616D-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= 3.07596537D-03 Quartic linear search produced a step of -0.81749. Iteration 1 RMS(Cart)= 0.00004779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29840 -0.00000 0.00000 -0.00000 0.00000 3.29840 R2 3.24247 -0.00000 -0.00000 -0.00000 -0.00000 3.24247 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53369 -0.00000 -0.00000 -0.00000 -0.00000 2.53369 R5 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R6 1.83763 -0.00000 0.00000 0.00000 0.00000 1.83763 R7 2.55750 0.00000 0.00000 -0.00000 0.00000 2.55750 R8 2.73901 0.00000 0.00000 0.00000 0.00000 2.73901 R9 2.53360 -0.00000 0.00000 -0.00000 0.00000 2.53360 R10 2.45116 0.00000 0.00000 0.00000 0.00000 2.45117 R11 2.60624 0.00000 0.00000 -0.00000 0.00000 2.60624 R12 2.49810 -0.00000 -0.00000 -0.00000 -0.00000 2.49810 R13 2.50058 0.00000 -0.00000 0.00000 0.00000 2.50058 R14 2.56109 0.00000 0.00000 0.00000 0.00000 2.56109 R15 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 R16 2.94508 -0.00000 -0.00000 -0.00000 -0.00000 2.94508 R17 2.92713 0.00000 0.00000 0.00000 0.00000 2.92713 R18 2.90268 0.00000 -0.00000 -0.00000 -0.00000 2.90268 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89530 R20 2.84862 -0.00000 -0.00000 0.00000 0.00000 2.84862 R21 2.06635 0.00000 -0.00000 0.00000 -0.00000 2.06635 R22 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R23 2.05796 0.00000 0.00000 -0.00000 0.00000 2.05796 R24 2.63388 -0.00000 -0.00000 0.00000 0.00000 2.63388 R25 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R26 2.06075 0.00000 0.00000 -0.00000 0.00000 2.06075 R27 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R28 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R29 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R30 2.62795 -0.00000 -0.00000 0.00000 0.00000 2.62795 R31 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R32 2.58419 -0.00000 0.00000 0.00000 0.00000 2.58419 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61918 -0.00000 0.00000 0.00000 0.00000 2.61918 R35 2.04550 -0.00000 -0.00000 0.00000 -0.00000 2.04550 R36 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R39 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R40 2.64639 -0.00000 0.00000 -0.00000 0.00000 2.64639 R41 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R42 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R43 2.61828 0.00000 -0.00000 -0.00000 -0.00000 2.61828 R44 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R45 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R46 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R48 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 R49 2.64421 0.00000 -0.00000 -0.00000 -0.00000 2.64421 R50 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R51 2.71236 0.00000 0.00000 -0.00000 0.00000 2.71236 A1 1.56167 0.00000 -0.00000 0.00000 0.00000 1.56167 A2 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87533 A3 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A4 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A5 2.26796 -0.00000 -0.00000 -0.00000 -0.00000 2.26796 A6 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87547 0.00000 -0.00000 -0.00000 -0.00000 1.87547 A10 1.90165 -0.00000 -0.00000 -0.00000 -0.00000 1.90165 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92493 -0.00000 0.00000 0.00000 0.00000 1.92493 A13 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A14 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A15 1.94478 0.00000 -0.00000 -0.00000 -0.00000 1.94478 A16 1.96032 0.00000 0.00000 0.00000 0.00000 1.96032 A17 1.85619 -0.00000 -0.00000 0.00000 0.00000 1.85619 A18 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A19 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A20 1.87449 0.00000 -0.00000 -0.00000 -0.00000 1.87449 A21 1.93228 -0.00000 -0.00000 0.00000 -0.00000 1.93228 A22 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A23 1.87814 -0.00000 -0.00000 -0.00000 -0.00000 1.87814 A24 1.89976 -0.00000 -0.00000 -0.00000 -0.00000 1.89976 A25 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A26 1.90740 -0.00000 -0.00000 -0.00000 -0.00000 1.90740 A27 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A28 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A29 2.03135 -0.00000 -0.00000 0.00000 -0.00000 2.03135 A30 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A31 1.92865 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A32 1.91864 -0.00000 -0.00000 -0.00000 -0.00000 1.91864 A33 1.90038 -0.00000 -0.00000 -0.00000 -0.00000 1.90038 A34 1.89809 0.00000 -0.00000 0.00000 -0.00000 1.89809 A35 1.89239 0.00000 0.00000 -0.00000 0.00000 1.89239 A36 1.98575 -0.00000 -0.00000 -0.00000 -0.00000 1.98575 A37 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11355 A38 2.18385 0.00000 0.00000 0.00000 0.00000 2.18385 A39 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A40 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A41 2.15869 0.00000 0.00000 -0.00000 0.00000 2.15869 A42 2.13254 -0.00000 -0.00000 0.00000 -0.00000 2.13254 A43 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A44 2.09109 0.00000 -0.00000 -0.00000 -0.00000 2.09109 A45 2.00366 -0.00000 -0.00000 -0.00000 -0.00000 2.00366 A46 2.07341 0.00000 0.00000 0.00000 0.00000 2.07341 A47 2.20603 -0.00000 0.00000 0.00000 0.00000 2.20603 A48 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A49 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A50 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A51 2.06652 0.00000 0.00000 -0.00000 0.00000 2.06652 A52 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A53 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A54 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21399 0.00000 0.00000 0.00000 0.00000 2.21399 A57 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A58 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A59 2.25093 0.00000 0.00000 0.00000 0.00000 2.25094 A60 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 A61 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A62 2.13061 0.00000 -0.00000 0.00000 -0.00000 2.13061 A63 2.12127 -0.00000 0.00000 0.00000 0.00000 2.12127 A64 2.08434 0.00000 0.00000 -0.00000 0.00000 2.08434 A65 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A66 2.00296 -0.00000 -0.00000 -0.00000 -0.00000 2.00296 A67 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A68 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A71 2.07426 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A72 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A73 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A74 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A75 2.08868 -0.00000 -0.00000 0.00000 -0.00000 2.08868 A76 2.09939 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A77 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A78 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A79 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A80 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A81 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A84 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.13981 0.00000 0.00000 -0.00000 -0.00000 3.13980 D3 -0.00540 -0.00000 -0.00000 0.00000 -0.00000 -0.00540 D4 3.12244 0.00000 0.00000 0.00000 0.00000 3.12244 D5 -2.84102 -0.00000 -0.00000 -0.00001 -0.00001 -2.84103 D6 -0.75540 -0.00000 -0.00000 -0.00001 -0.00001 -0.75541 D7 1.35833 0.00000 -0.00000 -0.00000 -0.00001 1.35833 D8 3.03715 -0.00000 -0.00000 -0.00000 -0.00000 3.03714 D9 0.01016 -0.00000 0.00000 0.00000 0.00000 0.01016 D10 -1.02877 0.00000 0.00001 0.00000 0.00001 -1.02876 D11 1.05699 0.00000 0.00001 0.00000 0.00001 1.05701 D12 3.12068 0.00000 0.00001 0.00000 0.00001 3.12070 D13 1.97174 0.00000 0.00000 0.00000 0.00001 1.97175 D14 -2.22568 -0.00000 0.00000 0.00000 0.00001 -2.22567 D15 -0.16199 -0.00000 0.00000 0.00000 0.00001 -0.16198 D16 -0.01635 -0.00000 -0.00000 -0.00000 -0.00000 -0.01635 D17 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D18 -3.02863 0.00000 0.00000 0.00000 0.00000 -3.02863 D19 0.11914 0.00000 0.00000 0.00000 0.00001 0.11914 D20 -0.00626 -0.00000 0.00000 0.00000 0.00000 -0.00626 D21 -3.13878 -0.00000 -0.00000 0.00000 0.00000 -3.13878 D22 0.00197 -0.00000 -0.00000 0.00000 -0.00000 0.00197 D23 -3.12645 -0.00000 -0.00001 -0.00000 -0.00001 -3.12645 D24 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D25 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D26 0.01457 0.00000 0.00000 0.00000 0.00000 0.01457 D27 -3.13352 0.00000 -0.00000 -0.00000 -0.00000 -3.13352 D28 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00842 D29 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D30 -0.91781 -0.00000 -0.00000 0.00000 -0.00000 -0.91781 D31 1.25300 0.00000 -0.00000 0.00000 -0.00000 1.25299 D32 -2.98441 -0.00000 -0.00000 0.00000 -0.00000 -2.98441 D33 -2.98849 0.00000 -0.00000 0.00000 -0.00000 -2.98850 D34 -0.81769 0.00000 -0.00000 0.00000 -0.00000 -0.81769 D35 1.22809 0.00000 -0.00000 0.00000 0.00000 1.22809 D36 1.17814 0.00000 -0.00000 0.00000 -0.00000 1.17814 D37 -2.93424 0.00000 -0.00000 0.00000 -0.00000 -2.93424 D38 -0.88846 -0.00000 -0.00000 0.00000 0.00000 -0.88846 D39 1.23164 0.00000 0.00000 0.00000 0.00000 1.23164 D40 -0.85245 0.00000 0.00000 0.00000 0.00000 -0.85244 D41 -2.95949 0.00000 0.00000 0.00000 0.00000 -2.95949 D42 -2.99693 0.00000 0.00000 0.00000 0.00000 -2.99692 D43 1.20217 0.00000 0.00000 0.00000 0.00000 1.20217 D44 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D45 -0.88696 -0.00000 0.00000 0.00000 0.00000 -0.88696 D46 -2.97105 -0.00000 0.00000 0.00000 0.00000 -2.97105 D47 1.20509 -0.00000 0.00000 0.00000 0.00000 1.20510 D48 -3.06855 -0.00000 -0.00001 0.00000 -0.00001 -3.06856 D49 0.06726 -0.00000 -0.00001 0.00000 -0.00001 0.06725 D50 1.15203 -0.00000 -0.00001 0.00000 -0.00001 1.15203 D51 -1.99534 -0.00000 -0.00001 0.00000 -0.00001 -1.99535 D52 -0.96661 -0.00000 -0.00001 0.00000 -0.00001 -0.96662 D53 2.16920 -0.00000 -0.00001 0.00000 -0.00001 2.16919 D54 1.11849 0.00000 0.00000 0.00000 0.00000 1.11849 D55 -0.98368 0.00000 0.00000 0.00000 0.00000 -0.98368 D56 -3.07179 0.00000 0.00000 0.00000 0.00000 -3.07179 D57 -1.07166 -0.00000 -0.00000 0.00000 -0.00000 -1.07166 D58 3.10935 -0.00000 -0.00000 0.00000 -0.00000 3.10935 D59 1.02125 -0.00000 -0.00000 0.00000 -0.00000 1.02125 D60 -3.12379 -0.00000 -0.00000 0.00000 0.00000 -3.12379 D61 1.05722 -0.00000 -0.00000 0.00000 0.00000 1.05722 D62 -1.03089 -0.00000 -0.00000 0.00000 0.00000 -1.03089 D63 1.93038 -0.00000 -0.00002 0.00000 -0.00002 1.93036 D64 -1.22091 -0.00000 -0.00002 -0.00000 -0.00002 -1.22093 D65 -2.17150 -0.00000 -0.00002 0.00000 -0.00002 -2.17152 D66 0.96041 -0.00000 -0.00002 -0.00000 -0.00002 0.96038 D67 -0.10446 -0.00000 -0.00002 0.00000 -0.00002 -0.10448 D68 3.02744 -0.00000 -0.00002 -0.00000 -0.00002 3.02742 D69 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00383 D70 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D71 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D72 -0.00458 0.00000 0.00000 -0.00000 0.00000 -0.00458 D73 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D74 0.01570 -0.00000 -0.00000 -0.00000 -0.00000 0.01570 D75 0.00275 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13131 -0.00000 -0.00000 0.00000 -0.00000 -3.13131 D77 3.13838 0.00000 -0.00000 -0.00000 -0.00000 3.13837 D78 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00294 D80 -3.13706 -0.00000 -0.00000 0.00000 -0.00000 -3.13707 D81 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D86 -3.12321 -0.00000 -0.00000 -0.00000 -0.00000 -3.12321 D87 3.13045 0.00000 0.00001 -0.00000 0.00001 3.13046 D88 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D89 -2.92707 -0.00000 -0.00003 -0.00001 -0.00004 -2.92711 D90 0.21619 -0.00000 -0.00003 -0.00001 -0.00004 0.21615 D91 0.22938 -0.00000 -0.00004 -0.00001 -0.00005 0.22933 D92 -2.91054 -0.00000 -0.00004 -0.00001 -0.00005 -2.91059 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D96 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D101 -3.13043 -0.00000 -0.00001 -0.00000 -0.00001 -3.13044 D102 0.02450 -0.00000 -0.00001 -0.00000 -0.00001 0.02449 D103 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D104 -3.11876 -0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D105 3.13254 0.00000 0.00001 -0.00000 0.00001 3.13255 D106 -0.00672 0.00000 0.00000 0.00000 0.00001 -0.00672 D107 -0.00742 0.00000 0.00000 -0.00000 0.00000 -0.00742 D108 3.13650 -0.00000 0.00000 0.00000 0.00000 3.13650 D109 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.12327 -0.00000 0.00000 0.00000 0.00000 3.12327 D112 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D113 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D116 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00065 D117 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D118 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13998 D119 3.13358 -0.00000 0.00000 0.00000 0.00000 3.13358 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00511 D121 0.00333 -0.00000 -0.00000 -0.00000 -0.00000 0.00333 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.704662D-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) 1.7454 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7158 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3526 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3408 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9724 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3534 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4494 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3407 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2971 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3792 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3232 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3553 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5585 -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) 1.5074 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0935 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0917 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3938 -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) 1.3838 -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) 1.4004 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4002 -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) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -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) 1.4353 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4773 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4488 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.17 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4848 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9444 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8767 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6715 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6181 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4567 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9565 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5486 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2905 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.459 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0915 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4274 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3181 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3516 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3354 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7897 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4001 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7116 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6888 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6092 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8482 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6417 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2862 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9082 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7031 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3879 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2966 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5034 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9301 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.884 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7528 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.426 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7753 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0973 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1253 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3049 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0104 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6838 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1857 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.002 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8109 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8013 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7976 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3962 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2641 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9994 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7364 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.403 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4782 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1188 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4565 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6903 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8522 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0677 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9576 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9691 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5079 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4171 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.075 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5397 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4237 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0365 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7612 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6741 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.564 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7358 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4138 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.846 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7353 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0213 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2433 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6724 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.286 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0405 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6719 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3186 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0095 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1461 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8891 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9646 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9835 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9627 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3938 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8975 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3091 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9028 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.7788 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.2816 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.8264 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0154 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5819 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.9434 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.562 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8027 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.973 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.5216 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.281 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9369 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4171 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5277 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8263 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3585 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.8388 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1126 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1326 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0555 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.636 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8349 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5375 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4822 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8329 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5865 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.7913 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9941 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2282 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.8503 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3643 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.5024 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1197 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9051 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.5681 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.8415 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.5661 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7111 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.8794 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.8452 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8189 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2284 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.047 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.8155 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.8531 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.0062 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3252 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.3834 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.2852 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0848 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3609 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0007 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4014 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1529 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5131 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9801 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5742 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0656 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6013 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9541 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4187 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.0258 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9864 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4582 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2197 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.4195 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9017 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2624 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5322 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8997 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1573 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4108 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8156 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0937 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1687 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7406 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0308 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9575 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5913 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.397 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.184 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9468 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3623 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2315 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.7113 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.3843 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1399 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7645 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9862 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0387 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0776 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9473 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.134 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1204 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8544 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3611 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4032 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5437 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6921 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4819 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3848 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4249 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7084 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2972 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9112 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9504 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6637 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.062 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8276 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9271 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0375 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.074 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9078 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.541 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2928 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1909 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9754 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9191 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761008 -1.705559 2.595693 2 9 0 -3.549876 -0.990097 1.769178 3 9 0 -6.992506 -0.954757 -1.395897 4 8 0 -0.814889 0.233574 -1.268208 5 7 0 -2.115195 2.018403 0.699884 6 7 0 1.554673 -1.054381 0.250368 7 7 0 -1.846328 2.725110 -0.422562 8 7 0 -3.654765 3.571711 0.625224 9 7 0 8.629443 0.996697 -1.668673 10 6 0 -1.513362 -0.223594 -0.136419 11 6 0 -0.879288 -1.582894 0.286759 12 6 0 -1.363342 0.816515 1.001549 13 6 0 -2.998598 -0.432837 -0.467600 14 6 0 -0.818270 -2.562438 -0.889756 15 6 0 0.488374 -1.411259 0.896986 16 6 0 -3.943187 -0.800813 0.488951 17 6 0 -3.470795 -0.251744 -1.767523 18 6 0 2.657447 -0.985989 1.075779 19 6 0 -5.286577 -0.982291 0.210844 20 6 0 -4.810212 -0.423510 -2.099746 21 6 0 -3.199251 2.529241 1.301056 22 6 0 2.415496 -1.303214 2.383779 23 6 0 -5.696058 -0.785848 -1.098642 24 6 0 3.952183 -0.574311 0.499653 25 6 0 -2.796549 3.644128 -0.421187 26 6 0 5.150543 -0.725544 1.208319 27 6 0 3.987665 -0.017214 -0.784437 28 6 0 6.355405 -0.321169 0.656512 29 6 0 5.187262 0.388652 -1.347565 30 6 0 6.376806 0.239214 -0.626056 31 6 0 7.622606 0.657897 -1.202973 32 1 0 -1.531821 -1.999893 1.058759 33 1 0 -0.308636 1.079673 1.102035 34 1 0 -1.729312 0.428589 1.951052 35 1 0 -0.158135 -2.178172 -1.668062 36 1 0 -1.813833 -2.714023 -1.313543 37 1 0 -0.436547 -3.528308 -0.550758 38 1 0 -1.009699 1.181047 -1.368039 39 1 0 -2.757238 0.024995 -2.533761 40 1 0 -5.983825 -1.264629 0.989165 41 1 0 -5.164361 -0.280517 -3.113280 42 1 0 -3.607927 2.119696 2.213406 43 1 0 3.100211 -1.310110 3.218779 44 1 0 -2.865054 4.390465 -1.199327 45 1 0 5.151567 -1.173685 2.195699 46 1 0 3.060926 0.095281 -1.334403 47 1 0 7.278857 -0.442980 1.210958 48 1 0 5.206566 0.821711 -2.341195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447329 0.000000 3 F 8.752912 4.676607 0.000000 4 O 4.601458 4.266525 6.292169 0.000000 5 N 5.072921 3.500396 6.084418 2.958006 0.000000 6 N 2.560173 5.326099 8.704848 3.095113 4.807493 7 N 5.961451 4.637732 6.400933 2.826082 1.353369 8 N 7.157610 4.704224 5.976149 4.774216 2.188291 9 N 9.348758 12.810229 15.745726 9.483572 11.049940 10 C 3.851417 2.892442 5.669383 1.406347 2.467419 11 C 2.834924 3.111433 6.371603 2.391991 3.829814 12 C 3.662651 2.938372 6.369666 2.406745 1.449420 13 C 5.013804 2.370153 4.133453 2.419434 2.855171 14 C 3.921315 4.123574 6.400157 2.821510 5.019271 15 C 1.745436 4.152777 7.837683 3.015300 4.310452 16 C 5.233200 1.352592 3.588133 3.734142 3.366605 17 C 6.249751 3.613818 3.610372 2.745666 3.616534 18 C 2.534640 6.245933 9.961513 4.363338 5.652059 19 C 6.540940 2.333366 2.343623 4.864351 4.393289 20 C 7.397924 4.108290 2.353728 4.133500 4.589552 21 C 5.940814 3.567606 5.813826 4.190035 1.340725 22 C 1.715844 6.005118 10.144845 5.112154 5.864793 23 C 7.495844 3.587786 1.340772 4.989367 4.890920 24 C 3.982047 7.620069 11.114138 5.148105 6.601161 25 C 7.097671 5.180854 6.301259 4.034390 2.089025 26 C 4.706724 8.722490 12.421277 6.529891 7.783232 27 C 4.968612 8.017604 11.037076 4.833369 6.602412 28 C 6.080644 9.989998 13.519635 7.444823 8.787863 29 C 6.287028 9.378305 12.253727 6.004678 7.757191 30 C 6.760103 10.285298 13.444580 7.220309 8.777112 31 C 8.191295 11.677924 14.705080 8.448410 10.014819 32 H 2.775943 2.365783 6.077560 3.304110 4.076250 33 H 3.336565 3.903160 7.419750 2.567144 2.075233 34 H 3.342431 2.315210 6.388812 3.352288 2.059571 35 H 4.387231 4.972932 6.948341 2.531348 5.200816 36 H 4.788416 3.935599 5.469960 3.112599 5.151754 37 H 3.828408 4.638689 7.093520 3.848329 5.928572 38 H 5.213355 4.583503 6.352670 0.972432 2.489898 39 H 6.456328 4.491545 4.493568 2.327627 3.852578 40 H 6.947527 2.570583 2.608060 5.835945 5.082154 41 H 8.350636 5.191191 2.597329 4.752524 5.396542 42 H 5.819477 3.141897 5.825349 4.845632 2.128205 43 H 2.452853 6.813766 11.103353 6.151750 6.680141 44 H 8.044378 6.183158 6.756174 4.635479 3.129851 45 H 4.440708 8.713824 12.665938 7.041138 8.076676 46 H 4.896765 7.383290 10.108307 3.878847 5.884637 47 H 6.781884 10.856906 14.516522 8.491921 9.724598 48 H 7.107949 9.841397 12.363931 6.144520 8.018005 6 7 8 9 10 6 N 0.000000 7 N 5.128762 0.000000 8 N 6.977069 2.255001 0.000000 9 N 7.611965 10.690276 12.759092 0.000000 10 C 3.201975 2.981207 4.423804 10.330218 0.000000 11 C 2.490946 4.471823 5.864109 10.044599 1.558469 12 C 3.546736 2.429836 3.603241 10.344965 1.548969 13 C 4.651244 3.361902 4.202526 11.776990 1.536031 14 C 3.033970 5.406787 6.925941 10.125879 2.553598 15 C 1.297101 4.929664 6.486096 8.868927 2.546649 16 C 5.508873 4.202358 4.384145 12.882446 2.574553 17 C 5.474617 3.648215 4.514188 12.164873 2.548105 18 C 1.379163 6.025053 7.798695 6.864969 4.409797 19 C 6.841743 5.097189 4.855250 14.181135 3.864371 20 C 6.814161 4.638034 4.972154 13.521359 3.842374 21 C 6.045336 2.199915 1.323249 12.291704 3.533646 22 C 2.313953 6.501238 7.981571 7.766923 4.790919 23 C 7.380043 5.253982 5.111449 14.447227 4.328620 24 C 2.457776 6.734938 8.664347 5.389478 5.513598 25 C 6.438952 1.321936 1.355270 11.794846 4.084965 26 C 3.735785 7.970132 9.815287 4.831764 6.816737 27 C 2.840069 6.456530 8.560039 4.832804 5.542907 28 C 4.873354 8.815477 10.740530 3.509203 7.909219 29 C 4.222729 7.469006 9.602354 3.510191 6.836671 30 C 5.068972 8.593080 10.644419 2.595227 7.918881 31 C 6.470233 9.723329 11.790323 1.159907 9.240155 32 H 3.327751 4.961742 5.978095 10.939366 2.141035 33 H 2.958284 2.719624 4.199307 9.358043 2.164171 34 H 3.984480 3.304806 3.917193 10.987673 2.197615 35 H 2.806597 5.333239 7.109623 9.343518 2.828948 36 H 4.067807 5.511722 6.830688 11.088624 2.770946 37 H 3.275221 6.411642 7.883536 10.193998 3.500335 38 H 3.767278 1.994494 4.084697 9.645591 1.934833 39 H 5.244902 3.546482 4.833626 11.460763 2.712245 40 H 7.577531 5.918604 5.380256 15.024158 4.726070 41 H 7.553701 5.223323 5.576285 13.927929 4.711129 42 H 6.370300 3.227705 2.152409 12.887393 3.924269 43 H 3.356420 7.349192 8.728597 7.731815 5.807145 44 H 7.161141 2.101089 2.150113 11.994224 4.924061 45 H 4.090989 8.427717 10.126038 5.633787 7.124796 46 H 2.470227 5.641684 7.811927 5.650900 4.739299 47 H 5.836337 9.796642 11.662114 3.491279 8.897565 48 H 4.855125 7.552973 9.740910 3.492706 7.149205 11 12 13 14 15 11 C 0.000000 12 C 2.549980 0.000000 13 C 2.526492 2.528507 0.000000 14 C 1.532129 3.910431 3.076890 0.000000 15 C 1.507427 2.898752 3.870191 2.494991 0.000000 16 C 3.168598 3.087736 1.393788 3.843080 4.491979 17 C 3.564820 3.640096 1.394835 3.625696 4.911120 18 C 3.672512 4.406957 5.888874 4.292916 2.217589 19 C 4.448671 4.387789 2.448884 4.865589 5.831368 20 C 4.742545 4.799647 2.438428 4.687717 6.166933 21 C 4.829149 2.528576 3.455765 6.032738 5.411967 22 C 3.915523 4.547903 6.180642 4.770631 2.436396 23 C 5.075026 5.074525 2.792690 5.195452 6.528466 24 C 4.940210 5.517345 7.019184 5.351666 3.585572 25 C 5.612382 3.474717 4.082233 6.531050 6.171324 26 C 6.159804 6.697118 8.324836 6.588082 4.722600 27 C 5.223605 5.702467 7.005784 5.439326 4.124995 28 C 7.353193 7.809764 9.421967 7.673059 5.972284 29 C 6.584910 6.972217 8.273904 6.707081 5.509740 30 C 7.536857 7.930464 9.400796 7.725795 6.302170 31 C 8.917547 9.253774 10.702357 9.039748 7.719359 32 H 1.093468 2.822023 2.633795 2.149959 2.110414 33 H 2.842460 1.091674 3.462273 4.182336 2.623359 34 H 2.745628 1.089025 2.864091 4.224504 3.068261 35 H 2.166966 4.188973 3.543379 1.090504 2.754197 36 H 2.171127 4.245856 2.706123 1.092575 3.447287 37 H 2.163814 4.705964 4.019075 1.092491 2.726415 38 H 3.224086 2.423406 2.714983 3.778767 3.754279 39 H 3.750645 3.881736 2.129997 3.627280 4.936279 40 H 5.162458 5.067562 3.424270 5.647798 6.474516 41 H 5.623015 5.708156 3.422477 5.388853 7.022409 42 H 4.986643 2.864444 3.751599 6.271697 5.565994 43 H 4.950512 5.418666 7.180145 5.814025 3.496090 44 H 6.467823 4.457815 4.880317 7.254517 7.021396 45 H 6.338983 6.915990 8.606231 6.862042 4.846490 46 H 4.579271 5.054799 6.143948 4.723277 3.723813 47 H 8.289082 8.736004 10.413633 8.629517 6.866353 48 H 7.051658 7.371408 8.509346 7.061004 6.142744 16 17 18 19 20 16 C 0.000000 17 C 2.369875 0.000000 18 C 6.629256 6.795501 0.000000 19 C 1.383825 2.782930 7.990972 0.000000 20 C 2.755983 1.390652 8.134265 2.424456 0.000000 21 C 3.507451 4.150156 6.834362 4.228043 4.783241 22 C 6.653994 7.279239 1.367493 8.009155 8.549078 23 C 2.365001 2.384211 8.634188 1.386009 1.384998 24 C 7.898626 7.768187 1.475717 9.252271 9.141071 25 C 4.679812 4.176727 7.309238 5.291830 4.839224 26 C 9.122450 9.132776 2.510165 10.487819 10.500055 27 C 8.070562 7.526625 2.483628 9.377287 8.904929 28 C 10.311117 10.121016 3.780564 11.669251 11.501236 29 C 9.388968 8.691859 3.763269 10.677519 10.058572 30 C 10.432026 9.925685 4.269777 11.756997 11.303112 31 C 11.779559 11.144941 5.705074 13.089541 12.511938 32 H 2.752665 3.847534 4.310250 3.981540 4.817570 33 H 4.137881 4.472838 3.614595 5.461301 5.724958 34 H 2.924109 4.162141 4.691565 4.203931 5.160134 35 H 4.569075 3.833371 4.108219 5.591183 4.990692 36 H 3.382825 3.002406 5.356053 4.169245 3.852642 37 H 4.562538 4.628504 4.322246 5.530373 5.582838 38 H 3.997692 2.875668 4.910830 5.046245 4.189737 39 H 3.350407 1.082991 6.585566 3.865882 2.145747 40 H 2.151637 3.865306 8.646197 1.082430 3.409725 41 H 3.839016 2.163344 8.900932 3.399592 1.083106 42 H 3.408154 4.635766 7.084799 4.055914 5.149433 43 H 7.571051 8.316338 2.212136 8.915904 9.573273 44 H 5.564353 4.715916 8.036192 6.059609 5.269606 45 H 9.261024 9.534266 2.740453 10.626905 10.874311 46 H 7.292819 6.555258 2.672249 8.557439 7.925258 47 H 11.250939 11.156296 4.655165 12.616703 12.534222 48 H 9.713923 8.762305 4.630496 10.948670 10.096767 21 22 23 24 25 21 C 0.000000 22 C 6.883705 0.000000 23 C 4.793997 8.842637 0.000000 24 C 7.836918 2.538235 9.782016 0.000000 25 C 2.090758 7.714237 5.337676 8.011776 0.000000 26 C 8.962215 3.032473 11.089385 1.400410 9.214423 27 C 7.904776 3.763390 9.719260 1.400180 7.717703 28 C 9.991583 4.412567 12.187462 2.421603 10.032112 29 C 9.051570 4.946517 10.949340 2.421762 8.671651 30 C 10.032889 5.208663 12.125516 2.794252 9.787024 31 C 11.264310 6.620026 13.397092 4.229572 10.866809 32 H 4.832399 4.221652 4.844498 5.693784 5.970323 33 H 3.239832 3.839520 6.111257 4.610108 3.884115 34 H 2.644986 4.512852 5.148841 5.949096 4.135965 35 H 6.342222 4.879195 5.738588 4.915900 6.512688 36 H 6.020576 5.792046 4.340013 6.411941 6.495238 37 H 6.910546 4.657972 5.956821 5.393553 7.551837 38 H 3.706189 5.655056 5.089519 5.584785 3.186868 39 H 4.601353 7.259719 3.369525 7.387631 4.190780 40 H 4.716415 8.514402 2.161246 9.971982 6.020276 41 H 5.589522 9.419013 2.144021 9.810758 5.315707 42 H 1.080335 6.930149 4.875667 8.206697 3.150129 43 H 7.622434 1.079864 9.812712 2.942941 8.518545 44 H 3.134926 8.552242 5.900756 8.602921 1.080376 45 H 9.178682 2.745584 11.343459 2.162022 9.655669 46 H 7.215236 4.024580 8.804359 2.146265 6.909290 47 H 10.891876 5.076199 13.183331 3.404404 10.994642 48 H 9.318767 5.884791 11.090328 3.404816 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.413523 0.000000 28 C 1.385533 2.788353 0.000000 29 C 2.788427 1.385955 2.425846 0.000000 30 C 2.408197 2.408077 1.399810 1.399258 0.000000 31 C 3.720126 3.720718 2.453987 2.454445 1.435321 32 H 6.804434 6.147610 8.073923 7.526062 8.390386 33 H 5.750890 4.818728 6.824243 6.056645 6.956134 34 H 7.015417 6.353383 8.221959 7.662993 8.508025 35 H 6.210134 4.757961 7.160887 5.938398 7.045210 36 H 7.669183 6.419510 8.737466 7.657877 8.733889 37 H 6.493490 5.652968 7.607486 6.899616 7.785992 38 H 6.944156 5.172047 7.784614 6.247450 7.483184 39 H 8.780631 6.968187 9.661155 8.040795 9.333594 40 H 11.149565 10.204525 12.379716 11.531992 12.556102 41 H 11.192476 9.447350 12.120973 10.522435 11.817569 42 H 9.263714 8.440762 10.375438 9.645329 10.549581 43 H 2.930448 4.299407 4.259050 5.300290 5.283866 44 H 9.809185 8.158403 10.519529 8.993124 10.147586 45 H 1.084320 3.401956 2.131925 3.872582 3.385232 46 H 3.392004 1.083495 3.871790 2.146519 3.393749 47 H 2.146991 3.872315 1.083980 3.407701 2.157245 48 H 3.872491 2.147792 3.407675 1.084073 2.156494 31 32 33 34 35 31 C 0.000000 32 H 9.797081 0.000000 33 H 8.270161 3.313876 0.000000 34 H 9.872124 2.594747 1.778499 0.000000 35 H 8.294548 3.058488 4.278977 4.728825 0.000000 36 H 10.021399 2.493457 4.742654 4.532189 1.775994 37 H 9.104924 2.475121 4.897099 4.856679 1.774472 38 H 8.649718 4.034890 2.569637 3.478563 3.478437 39 H 10.483926 4.302095 4.508548 4.618773 3.515496 40 H 13.915335 4.512849 6.141357 4.679006 6.467928 41 H 12.962886 5.792885 6.572447 6.160345 5.545453 42 H 11.829344 4.755464 3.633471 2.541233 6.740810 43 H 6.623972 5.157248 4.670322 5.287202 5.937303 44 H 11.132075 6.907469 4.774190 5.187606 7.119980 45 H 4.583852 6.829562 6.007290 7.069203 6.643085 46 H 4.598122 5.586618 4.273079 5.818221 3.955032 47 H 2.675286 8.948474 7.739534 9.080445 8.161403 48 H 2.675749 8.057729 6.506906 8.166047 6.183237 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.977584 4.813988 0.000000 39 H 3.143433 4.684429 2.397760 0.000000 40 H 4.979161 6.186106 6.023261 4.948233 0.000000 41 H 4.515202 6.282268 4.737431 2.494679 4.297680 42 H 6.246838 7.042599 4.523118 5.258045 4.312459 43 H 6.830867 5.624809 6.643503 8.317688 9.353767 44 H 7.182747 8.308144 3.710953 4.566143 6.818820 45 H 7.950108 6.656898 7.497078 9.292675 11.200935 46 H 5.626358 5.096746 4.213076 5.940912 9.436941 47 H 9.706068 8.494137 8.831130 10.722179 13.289960 48 H 7.927388 7.346635 6.302230 8.005873 11.860395 41 42 43 44 45 41 H 0.000000 42 H 6.046246 0.000000 43 H 10.462227 7.600886 0.000000 44 H 5.546900 4.165933 9.359520 0.000000 45 H 11.636209 9.358173 2.296381 10.332094 0.000000 46 H 8.423834 7.820410 4.765306 7.320116 4.294493 47 H 13.174183 11.229171 4.716391 11.492197 2.455404 48 H 10.457875 10.006220 6.316226 8.898928 4.956615 46 47 48 46 H 0.000000 47 H 4.955757 0.000000 48 H 2.478931 4.302514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833514 0.0627591 0.0596959 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08922 -24.85783 -24.84678 -19.27802 -14.55711 Alpha occ. eigenvalues -- -14.49448 -14.46326 -14.46288 -14.45647 -10.40505 Alpha occ. eigenvalues -- -10.40097 -10.38901 -10.37913 -10.37842 -10.35981 Alpha occ. eigenvalues -- -10.35767 -10.35352 -10.35252 -10.35174 -10.34223 Alpha occ. eigenvalues -- -10.33744 -10.33143 -10.33040 -10.32937 -10.32522 Alpha occ. eigenvalues -- -10.32255 -10.32234 -10.32074 -10.31792 -10.31515 Alpha occ. eigenvalues -- -10.29216 -8.10885 -6.05789 -6.05423 -6.05124 Alpha occ. eigenvalues -- -1.34441 -1.33683 -1.20249 -1.14374 -1.08290 Alpha occ. eigenvalues -- -1.02046 -1.01804 -0.98478 -0.98376 -0.95912 Alpha occ. eigenvalues -- -0.92978 -0.91149 -0.90175 -0.87486 -0.86853 Alpha occ. eigenvalues -- -0.86735 -0.84720 -0.83026 -0.77292 -0.75557 Alpha occ. eigenvalues -- -0.73755 -0.73665 -0.73496 -0.72382 -0.70393 Alpha occ. eigenvalues -- -0.69697 -0.68392 -0.66171 -0.65509 -0.64160 Alpha occ. eigenvalues -- -0.63639 -0.63190 -0.61418 -0.61055 -0.59190 Alpha occ. eigenvalues -- -0.58711 -0.57846 -0.56988 -0.56632 -0.56082 Alpha occ. eigenvalues -- -0.55687 -0.54831 -0.54065 -0.53781 -0.53147 Alpha occ. eigenvalues -- -0.52730 -0.52473 -0.52257 -0.51927 -0.51324 Alpha occ. eigenvalues -- -0.50320 -0.49428 -0.49014 -0.48011 -0.47717 Alpha occ. eigenvalues -- -0.46491 -0.46314 -0.45825 -0.45370 -0.45052 Alpha occ. eigenvalues -- -0.44921 -0.44652 -0.44360 -0.44022 -0.43244 Alpha occ. eigenvalues -- -0.42197 -0.41319 -0.38814 -0.37980 -0.37814 Alpha occ. eigenvalues -- -0.37550 -0.36389 -0.35911 -0.35455 -0.34964 Alpha occ. eigenvalues -- -0.34235 -0.32715 -0.30345 Alpha virt. eigenvalues -- -0.00105 0.03736 0.05072 0.05298 0.06162 Alpha virt. eigenvalues -- 0.06832 0.08394 0.10619 0.11033 0.11673 Alpha virt. eigenvalues -- 0.15558 0.16175 0.17339 0.18075 0.18156 Alpha virt. eigenvalues -- 0.19690 0.20115 0.20587 0.21083 0.22196 Alpha virt. eigenvalues -- 0.22227 0.22823 0.22911 0.23268 0.24221 Alpha virt. eigenvalues -- 0.24659 0.24881 0.25056 0.25790 0.26014 Alpha virt. eigenvalues -- 0.26457 0.27345 0.27781 0.28243 0.28667 Alpha virt. eigenvalues -- 0.29203 0.29660 0.29997 0.31080 0.32073 Alpha virt. eigenvalues -- 0.32724 0.32964 0.33510 0.34448 0.34909 Alpha virt. eigenvalues -- 0.36477 0.37509 0.37930 0.37958 0.39748 Alpha virt. eigenvalues -- 0.40448 0.41001 0.42021 0.42957 0.44373 Alpha virt. eigenvalues -- 0.45214 0.45760 0.46525 0.47862 0.47997 Alpha virt. eigenvalues -- 0.51041 0.51481 0.51838 0.52965 0.56051 Alpha virt. eigenvalues -- 0.56327 0.57578 0.57798 0.58520 0.59515 Alpha virt. eigenvalues -- 0.59560 0.59800 0.60199 0.60855 0.61855 Alpha virt. eigenvalues -- 0.61949 0.62472 0.62632 0.62853 0.64013 Alpha virt. eigenvalues -- 0.64330 0.65100 0.65336 0.66096 0.66173 Alpha virt. eigenvalues -- 0.66363 0.66676 0.67203 0.67499 0.67916 Alpha virt. eigenvalues -- 0.68828 0.68888 0.69683 0.69891 0.70846 Alpha virt. eigenvalues -- 0.71354 0.72673 0.72960 0.73270 0.73379 Alpha virt. eigenvalues -- 0.73850 0.74200 0.74284 0.74598 0.75744 Alpha virt. eigenvalues -- 0.76518 0.77758 0.78741 0.79789 0.80385 Alpha virt. eigenvalues -- 0.80521 0.81626 0.82457 0.82563 0.83937 Alpha virt. eigenvalues -- 0.84607 0.85189 0.86100 0.86491 0.86882 Alpha virt. eigenvalues -- 0.87084 0.87675 0.88009 0.88677 0.89189 Alpha virt. eigenvalues -- 0.89572 0.90360 0.90653 0.90998 0.91679 Alpha virt. eigenvalues -- 0.91969 0.92293 0.92323 0.93631 0.94151 Alpha virt. eigenvalues -- 0.94825 0.94884 0.95922 0.96151 0.96224 Alpha virt. eigenvalues -- 0.97024 0.97420 0.97942 0.98521 0.99370 Alpha virt. eigenvalues -- 1.00222 1.01166 1.01705 1.02839 1.03647 Alpha virt. eigenvalues -- 1.03698 1.04475 1.06047 1.06136 1.06710 Alpha virt. eigenvalues -- 1.07360 1.07784 1.08340 1.09842 1.10595 Alpha virt. eigenvalues -- 1.11897 1.12633 1.12981 1.15056 1.16668 Alpha virt. eigenvalues -- 1.17621 1.19424 1.20400 1.21259 1.21729 Alpha virt. eigenvalues -- 1.23067 1.23749 1.24519 1.24883 1.25782 Alpha virt. eigenvalues -- 1.26813 1.27435 1.29089 1.29794 1.30114 Alpha virt. eigenvalues -- 1.31006 1.31188 1.31830 1.33680 1.35209 Alpha virt. eigenvalues -- 1.35750 1.36737 1.37269 1.39020 1.39438 Alpha virt. eigenvalues -- 1.40336 1.40946 1.42626 1.43221 1.44127 Alpha virt. eigenvalues -- 1.44691 1.45253 1.45441 1.45985 1.46241 Alpha virt. eigenvalues -- 1.46418 1.47154 1.47771 1.48261 1.49579 Alpha virt. eigenvalues -- 1.50934 1.51304 1.51548 1.52690 1.53441 Alpha virt. eigenvalues -- 1.54088 1.55645 1.56456 1.57200 1.58399 Alpha virt. eigenvalues -- 1.59792 1.60127 1.60295 1.61460 1.62391 Alpha virt. eigenvalues -- 1.65246 1.66942 1.68687 1.70611 1.71282 Alpha virt. eigenvalues -- 1.72596 1.73984 1.75746 1.76812 1.78589 Alpha virt. eigenvalues -- 1.80232 1.81407 1.83226 1.83337 1.83598 Alpha virt. eigenvalues -- 1.84475 1.85214 1.85545 1.86534 1.87894 Alpha virt. eigenvalues -- 1.88440 1.88782 1.89214 1.89777 1.90080 Alpha virt. eigenvalues -- 1.90440 1.91328 1.93132 1.93811 1.94340 Alpha virt. eigenvalues -- 1.95325 1.96631 1.97227 1.98257 1.99595 Alpha virt. eigenvalues -- 1.99951 2.00546 2.00709 2.01423 2.01696 Alpha virt. eigenvalues -- 2.02012 2.02360 2.03497 2.04108 2.04843 Alpha virt. eigenvalues -- 2.05057 2.05965 2.06444 2.06921 2.08383 Alpha virt. eigenvalues -- 2.09012 2.09143 2.10539 2.12090 2.13469 Alpha virt. eigenvalues -- 2.13701 2.14476 2.14793 2.15014 2.16660 Alpha virt. eigenvalues -- 2.16976 2.17881 2.18823 2.19299 2.20388 Alpha virt. eigenvalues -- 2.20697 2.21341 2.23050 2.23787 2.24498 Alpha virt. eigenvalues -- 2.26221 2.26943 2.28966 2.30031 2.30988 Alpha virt. eigenvalues -- 2.31815 2.32785 2.33093 2.33939 2.34251 Alpha virt. eigenvalues -- 2.35538 2.35740 2.36332 2.36869 2.37598 Alpha virt. eigenvalues -- 2.38432 2.39261 2.39571 2.40884 2.41642 Alpha virt. eigenvalues -- 2.43375 2.43780 2.44121 2.45520 2.46283 Alpha virt. eigenvalues -- 2.47242 2.48407 2.48540 2.49404 2.49673 Alpha virt. eigenvalues -- 2.50649 2.52440 2.53681 2.54185 2.54984 Alpha virt. eigenvalues -- 2.56336 2.57188 2.57412 2.58204 2.58673 Alpha virt. eigenvalues -- 2.58949 2.60960 2.61775 2.62311 2.64134 Alpha virt. eigenvalues -- 2.64709 2.65686 2.66324 2.66615 2.67064 Alpha virt. eigenvalues -- 2.67323 2.67846 2.68442 2.69550 2.69958 Alpha virt. eigenvalues -- 2.70281 2.72467 2.73167 2.74263 2.74436 Alpha virt. eigenvalues -- 2.75438 2.76948 2.77590 2.78324 2.78551 Alpha virt. eigenvalues -- 2.80267 2.81607 2.83222 2.84095 2.84723 Alpha virt. eigenvalues -- 2.85461 2.86497 2.87997 2.88714 2.90573 Alpha virt. eigenvalues -- 2.91667 2.91906 2.92735 2.94593 2.97293 Alpha virt. eigenvalues -- 2.98437 3.00060 3.00104 3.02049 3.03182 Alpha virt. eigenvalues -- 3.05630 3.06287 3.10248 3.13202 3.13934 Alpha virt. eigenvalues -- 3.14308 3.15553 3.17607 3.19039 3.21376 Alpha virt. eigenvalues -- 3.22509 3.26425 3.27737 3.27983 3.28438 Alpha virt. eigenvalues -- 3.32715 3.34244 3.34963 3.39634 3.40618 Alpha virt. eigenvalues -- 3.44597 3.45128 3.47634 3.48910 3.54650 Alpha virt. eigenvalues -- 3.55641 3.56350 3.56786 3.58794 3.60785 Alpha virt. eigenvalues -- 3.62914 3.64928 3.65962 3.87266 3.89196 Alpha virt. eigenvalues -- 3.92802 4.04867 4.11925 4.14500 4.17128 Alpha virt. eigenvalues -- 4.17493 4.18990 4.22696 4.23956 4.24159 Alpha virt. eigenvalues -- 4.26188 4.27583 4.31864 4.36475 4.40572 Alpha virt. eigenvalues -- 4.45344 4.45770 4.50353 4.51353 4.52644 Alpha virt. eigenvalues -- 4.52848 4.57243 4.61067 4.68807 4.72556 Alpha virt. eigenvalues -- 4.72797 4.84715 4.95216 4.99738 5.39745 Alpha virt. eigenvalues -- 5.81305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.344459 -0.000083 -0.000000 0.000021 0.000026 -0.085117 2 F -0.000083 9.107798 -0.000001 0.000014 -0.000847 -0.000000 3 F -0.000000 -0.000001 9.090947 0.000000 -0.000000 -0.000000 4 O 0.000021 0.000014 0.000000 8.223224 -0.004895 0.003364 5 N 0.000026 -0.000847 -0.000000 -0.004895 6.732017 0.000014 6 N -0.085117 -0.000000 -0.000000 0.003364 0.000014 6.859168 7 N -0.000001 -0.000004 -0.000000 -0.014895 0.269135 0.000002 8 N 0.000000 0.000008 -0.000000 -0.000012 -0.077289 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002285 0.001153 0.000000 0.225788 -0.040457 -0.003073 11 C -0.059112 -0.006222 -0.000000 -0.062919 0.003518 -0.061707 12 C 0.002731 -0.002080 -0.000000 -0.043573 0.235179 -0.003400 13 C -0.000184 -0.058457 0.000027 -0.056251 -0.011151 0.000043 14 C 0.002810 0.000084 -0.000000 -0.002103 -0.000081 -0.005093 15 C 0.308470 0.000007 0.000000 -0.002992 0.000329 0.458792 16 C -0.000057 0.271576 0.003214 0.002940 -0.000328 -0.000001 17 C 0.000004 0.002806 0.003106 -0.005488 0.000767 0.000002 18 C -0.081819 0.000000 -0.000000 0.000318 -0.000004 0.439964 19 C -0.000001 -0.037189 -0.036136 -0.000048 -0.000030 0.000000 20 C -0.000000 -0.000024 -0.039845 0.001005 0.000004 0.000000 21 C -0.000001 0.000263 0.000000 -0.000174 0.392647 -0.000000 22 C 0.315562 0.000000 0.000000 -0.000012 -0.000001 -0.109937 23 C -0.000000 0.002513 0.284904 -0.000015 0.000022 0.000000 24 C 0.003337 0.000000 -0.000000 0.000023 -0.000000 -0.067462 25 C 0.000000 -0.000001 0.000000 0.000183 -0.112126 -0.000000 26 C 0.000207 0.000000 0.000000 0.000000 0.000000 0.004305 27 C 0.000138 -0.000000 0.000000 -0.000107 0.000000 -0.006165 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000111 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000770 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000008 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001478 0.013204 0.000000 0.003031 -0.000003 0.003633 33 H -0.001623 0.000157 0.000000 -0.000360 -0.035361 0.002021 34 H 0.001410 0.010797 0.000000 0.003308 -0.032706 0.000162 35 H 0.000197 -0.000002 -0.000000 0.007040 -0.000002 0.006645 36 H -0.000157 0.000007 0.000000 -0.000339 -0.000001 0.000224 37 H 0.000971 -0.000000 0.000000 0.000184 0.000001 -0.000297 38 H 0.000009 0.000001 0.000000 0.291826 -0.007289 0.000013 39 H 0.000000 -0.000017 -0.000020 0.019340 0.000051 -0.000000 40 H 0.000000 -0.000561 -0.001603 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001018 0.000003 -0.000001 0.000000 42 H -0.000000 0.000978 -0.000000 0.000000 -0.040107 -0.000000 43 H -0.027476 0.000000 -0.000000 -0.000000 0.000000 0.003647 44 H 0.000000 -0.000000 0.000000 0.000004 0.004548 -0.000000 45 H -0.000015 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000104 -0.000000 -0.000000 0.000468 -0.000000 0.015434 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002285 -0.059112 0.002731 2 F -0.000004 0.000008 0.000000 0.001153 -0.006222 -0.002080 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014895 -0.000012 -0.000000 0.225788 -0.062919 -0.043573 5 N 0.269135 -0.077289 0.000000 -0.040457 0.003518 0.235179 6 N 0.000002 0.000000 -0.000000 -0.003073 -0.061707 -0.003400 7 N 6.816207 -0.065886 -0.000000 -0.000649 0.000041 -0.053994 8 N -0.065886 6.740566 0.000000 -0.000129 0.000000 0.005225 9 N -0.000000 0.000000 6.693148 -0.000000 0.000000 0.000000 10 C -0.000649 -0.000129 -0.000000 4.912652 0.355001 0.339858 11 C 0.000041 0.000000 0.000000 0.355001 5.115937 -0.051821 12 C -0.053994 0.005225 0.000000 0.339858 -0.051821 5.027011 13 C -0.001213 -0.000630 -0.000000 0.283680 -0.065096 -0.069111 14 C -0.000001 -0.000000 -0.000000 -0.043914 0.353627 0.004948 15 C -0.000016 -0.000000 0.000000 -0.039934 0.320287 -0.007675 16 C 0.000025 -0.000150 0.000000 -0.050069 0.000114 -0.004495 17 C 0.000837 -0.000152 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0.000004 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000098 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 -0.000083 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462172 -0.000000 0.001719 -0.000008 -0.000001 0.000000 44 H -0.000000 0.491334 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001719 -0.000000 0.531550 -0.000116 -0.003701 0.000013 46 H -0.000008 -0.000000 -0.000116 0.518126 0.000012 -0.003761 47 H -0.000001 0.000000 -0.003701 0.000012 0.510089 -0.000116 48 H 0.000000 0.000000 0.000013 -0.003761 -0.000116 0.511050 Mulliken charges: 1 1 S 0.278939 2 F -0.305878 3 F -0.303575 4 O -0.587902 5 N -0.275579 6 N -0.455841 7 N -0.326176 8 N -0.510192 9 N -0.513834 10 C 0.243476 11 C -0.132066 12 C -0.104157 13 C -0.007404 14 C -0.359081 15 C 0.047386 16 C 0.337471 17 C -0.150364 18 C 0.244250 19 C -0.245043 20 C -0.192839 21 C 0.261515 22 C -0.382178 23 C 0.368351 24 C 0.069051 25 C 0.203445 26 C -0.159372 27 C -0.150083 28 C -0.121097 29 C -0.116286 30 C 0.044376 31 C 0.265599 32 H 0.149232 33 H 0.188429 34 H 0.174829 35 H 0.154200 36 H 0.134728 37 H 0.138131 38 H 0.347666 39 H 0.159479 40 H 0.180963 41 H 0.166605 42 H 0.200683 43 H 0.199702 44 H 0.176151 45 H 0.154724 46 H 0.163874 47 H 0.173133 48 H 0.172558 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278939 2 F -0.305878 3 F -0.303575 4 O -0.240235 5 N -0.275579 6 N -0.455841 7 N -0.326176 8 N -0.510192 9 N -0.513834 10 C 0.243476 11 C 0.017165 12 C 0.259101 13 C -0.007404 14 C 0.067978 15 C 0.047386 16 C 0.337471 17 C 0.009115 18 C 0.244250 19 C -0.064080 20 C -0.026235 21 C 0.462198 22 C -0.182476 23 C 0.368351 24 C 0.069051 25 C 0.379596 26 C -0.004648 27 C 0.013791 28 C 0.052036 29 C 0.056272 30 C 0.044376 31 C 0.265599 Electronic spatial extent (au): = 17318.6166 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8761 Y= -3.2842 Z= 5.2425 Tot= 7.8769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.9240 YY= -189.4079 ZZ= -165.8288 XY= -5.2110 XZ= 25.8639 YZ= -6.5090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2038 YY= 12.3124 ZZ= 35.8914 XY= -5.2110 XZ= 25.8639 YZ= -6.5090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.9694 YYY= 11.7964 ZZZ= -38.7089 XYY= 11.8527 XXY= -153.6365 XXZ= 224.3656 XZZ= -31.9367 YZZ= 15.3826 YYZ= -34.4841 XYZ= 20.1702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25454.6604 YYYY= -2849.6305 ZZZZ= -1917.3691 XXXY= -686.0297 XXXZ= 1645.4842 YYYX= 392.2521 YYYZ= 90.9969 ZZZX= 46.3758 ZZZY= 176.3318 XXYY= -3862.3002 XXZZ= -3383.0667 YYZZ= -784.8523 XXYZ= 84.5844 YYXZ= 58.8928 ZZXY= -31.4759 N-N= 3.103228138278D+03 E-N=-1.040708489319D+04 KE= 1.781644324547D+03 THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 15:57:57 2023. Job cpu time: 2 days 9 hours 24 minutes 5.2 seconds. Elapsed time: 0 days 14 hours 21 minutes 56.8 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1