Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/534373/Gau-11963.inp" -scrdir="/scratch/webmo-13362/534373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11964. Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C8H12SCl2 Discussion 8 1d left isomer C2 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 Cl 8 B9 1 A8 2 D7 0 H 7 B10 8 A9 1 D8 0 H 7 B11 8 A10 1 D9 0 H 6 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 S 1 B14 2 A13 3 D12 0 H 5 B15 6 A14 7 D13 0 H 4 B16 5 A15 6 D14 0 Cl 4 B17 5 A16 6 D15 0 H 3 B18 4 A17 5 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 8 D18 0 H 2 B21 1 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53938 B2 1.53617 B3 1.53641 B4 1.54385 B5 1.53938 B6 1.53617 B7 1.54385 B8 1.11494 B9 1.80586 B10 1.11378 B11 1.11565 B12 1.11371 B13 1.1175 B14 1.82213 B15 1.11725 B16 1.11494 B17 1.80586 B18 1.11378 B19 1.11565 B20 1.1175 B21 1.11371 B22 1.11725 A1 116.73976 A2 113.92398 A3 116.33034 A4 118.36412 A5 116.73976 A6 118.36412 A7 108.0544 A8 110.4483 A9 109.39599 A10 110.96352 A11 107.76081 A12 108.84894 A13 108.12168 A14 107.41716 A15 108.0544 A16 110.4483 A17 109.39599 A18 110.96352 A19 109.22324 A20 108.29021 A21 107.41716 D1 -47.04687 D2 47.34585 D3 61.94448 D4 -62.55964 D5 -62.55964 D6 -177.37553 D7 -64.13271 D8 169.13688 D9 -77.02826 D10 74.98395 D11 -171.21069 D12 60.45924 D13 175.60244 D14 -177.37553 D15 -64.13271 D16 169.13688 D17 -77.02826 D18 61.4132 D19 175.6864 D20 175.60244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 estimate D2E/DX2 ! ! R2 R(1,8) 1.5438 estimate D2E/DX2 ! ! R3 R(1,15) 1.8221 estimate D2E/DX2 ! ! R4 R(1,23) 1.1173 estimate D2E/DX2 ! ! R5 R(2,3) 1.5362 estimate D2E/DX2 ! ! R6 R(2,21) 1.1175 estimate D2E/DX2 ! ! R7 R(2,22) 1.1137 estimate D2E/DX2 ! ! R8 R(3,4) 1.5364 estimate D2E/DX2 ! ! R9 R(3,19) 1.1138 estimate D2E/DX2 ! ! R10 R(3,20) 1.1156 estimate D2E/DX2 ! ! R11 R(4,5) 1.5438 estimate D2E/DX2 ! ! R12 R(4,17) 1.1149 estimate D2E/DX2 ! ! R13 R(4,18) 1.8059 estimate D2E/DX2 ! ! R14 R(5,6) 1.5394 estimate D2E/DX2 ! ! R15 R(5,15) 1.8221 estimate D2E/DX2 ! ! R16 R(5,16) 1.1173 estimate D2E/DX2 ! ! R17 R(6,7) 1.5362 estimate D2E/DX2 ! ! R18 R(6,13) 1.1137 estimate D2E/DX2 ! ! R19 R(6,14) 1.1175 estimate D2E/DX2 ! ! R20 R(7,8) 1.5364 estimate D2E/DX2 ! ! R21 R(7,11) 1.1138 estimate D2E/DX2 ! ! R22 R(7,12) 1.1156 estimate D2E/DX2 ! ! R23 R(8,9) 1.1149 estimate D2E/DX2 ! ! R24 R(8,10) 1.8059 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.3641 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.1217 estimate D2E/DX2 ! ! A3 A(2,1,23) 107.4172 estimate D2E/DX2 ! ! A4 A(8,1,15) 107.9356 estimate D2E/DX2 ! ! A5 A(8,1,23) 107.4998 estimate D2E/DX2 ! ! A6 A(15,1,23) 106.9892 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.7398 estimate D2E/DX2 ! ! A8 A(1,2,21) 109.2232 estimate D2E/DX2 ! ! A9 A(1,2,22) 108.2902 estimate D2E/DX2 ! ! A10 A(3,2,21) 108.8489 estimate D2E/DX2 ! ! A11 A(3,2,22) 107.7608 estimate D2E/DX2 ! ! A12 A(21,2,22) 105.3805 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.924 estimate D2E/DX2 ! ! A14 A(2,3,19) 108.6362 estimate D2E/DX2 ! ! A15 A(2,3,20) 109.6845 estimate D2E/DX2 ! ! A16 A(4,3,19) 109.396 estimate D2E/DX2 ! ! A17 A(4,3,20) 110.9635 estimate D2E/DX2 ! ! A18 A(19,3,20) 103.7168 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.3303 estimate D2E/DX2 ! ! A20 A(3,4,17) 107.297 estimate D2E/DX2 ! ! A21 A(3,4,18) 109.8504 estimate D2E/DX2 ! ! A22 A(5,4,17) 108.0544 estimate D2E/DX2 ! ! A23 A(5,4,18) 110.4483 estimate D2E/DX2 ! ! A24 A(17,4,18) 104.0803 estimate D2E/DX2 ! ! A25 A(4,5,6) 118.3641 estimate D2E/DX2 ! ! A26 A(4,5,15) 107.9356 estimate D2E/DX2 ! ! A27 A(4,5,16) 107.4998 estimate D2E/DX2 ! ! A28 A(6,5,15) 108.1217 estimate D2E/DX2 ! ! A29 A(6,5,16) 107.4172 estimate D2E/DX2 ! ! A30 A(15,5,16) 106.9892 estimate D2E/DX2 ! ! A31 A(5,6,7) 116.7398 estimate D2E/DX2 ! ! A32 A(5,6,13) 108.2902 estimate D2E/DX2 ! ! A33 A(5,6,14) 109.2232 estimate D2E/DX2 ! ! A34 A(7,6,13) 107.7608 estimate D2E/DX2 ! ! A35 A(7,6,14) 108.8489 estimate D2E/DX2 ! ! A36 A(13,6,14) 105.3805 estimate D2E/DX2 ! ! A37 A(6,7,8) 113.924 estimate D2E/DX2 ! ! A38 A(6,7,11) 108.6362 estimate D2E/DX2 ! ! A39 A(6,7,12) 109.6845 estimate D2E/DX2 ! ! A40 A(8,7,11) 109.396 estimate D2E/DX2 ! ! A41 A(8,7,12) 110.9635 estimate D2E/DX2 ! ! A42 A(11,7,12) 103.7168 estimate D2E/DX2 ! ! A43 A(1,8,7) 116.3303 estimate D2E/DX2 ! ! A44 A(1,8,9) 108.0544 estimate D2E/DX2 ! ! A45 A(1,8,10) 110.4483 estimate D2E/DX2 ! ! A46 A(7,8,9) 107.297 estimate D2E/DX2 ! ! A47 A(7,8,10) 109.8504 estimate D2E/DX2 ! ! A48 A(9,8,10) 104.0803 estimate D2E/DX2 ! ! A49 A(1,15,5) 96.019 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -62.5596 estimate D2E/DX2 ! ! D2 D(8,1,2,21) 61.4132 estimate D2E/DX2 ! ! D3 D(8,1,2,22) 175.6864 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 60.4592 estimate D2E/DX2 ! ! D5 D(15,1,2,21) -175.5679 estimate D2E/DX2 ! ! D6 D(15,1,2,22) -61.2947 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 175.6024 estimate D2E/DX2 ! ! D8 D(23,1,2,21) -60.4247 estimate D2E/DX2 ! ! D9 D(23,1,2,22) 53.8485 estimate D2E/DX2 ! ! D10 D(2,1,8,7) 61.9445 estimate D2E/DX2 ! ! D11 D(2,1,8,9) -177.3755 estimate D2E/DX2 ! ! D12 D(2,1,8,10) -64.1327 estimate D2E/DX2 ! ! D13 D(15,1,8,7) -61.1674 estimate D2E/DX2 ! ! D14 D(15,1,8,9) 59.5126 estimate D2E/DX2 ! ! D15 D(15,1,8,10) 172.7554 estimate D2E/DX2 ! ! D16 D(23,1,8,7) -176.2595 estimate D2E/DX2 ! ! D17 D(23,1,8,9) -55.5795 estimate D2E/DX2 ! ! D18 D(23,1,8,10) 57.6633 estimate D2E/DX2 ! ! D19 D(2,1,15,5) -64.3916 estimate D2E/DX2 ! ! D20 D(8,1,15,5) 64.7568 estimate D2E/DX2 ! ! D21 D(23,1,15,5) -179.8153 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -47.0469 estimate D2E/DX2 ! ! D23 D(1,2,3,19) -169.257 estimate D2E/DX2 ! ! D24 D(1,2,3,20) 78.011 estimate D2E/DX2 ! ! D25 D(21,2,3,4) -171.2107 estimate D2E/DX2 ! ! D26 D(21,2,3,19) 66.5792 estimate D2E/DX2 ! ! D27 D(21,2,3,20) -46.1528 estimate D2E/DX2 ! ! D28 D(22,2,3,4) 74.9839 estimate D2E/DX2 ! ! D29 D(22,2,3,19) -47.2262 estimate D2E/DX2 ! ! D30 D(22,2,3,20) -159.9582 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 47.3458 estimate D2E/DX2 ! ! D32 D(2,3,4,17) -73.7377 estimate D2E/DX2 ! ! D33 D(2,3,4,18) 173.7225 estimate D2E/DX2 ! ! D34 D(19,3,4,5) 169.1369 estimate D2E/DX2 ! ! D35 D(19,3,4,17) 48.0533 estimate D2E/DX2 ! ! D36 D(19,3,4,18) -64.4865 estimate D2E/DX2 ! ! D37 D(20,3,4,5) -77.0283 estimate D2E/DX2 ! ! D38 D(20,3,4,17) 161.8882 estimate D2E/DX2 ! ! D39 D(20,3,4,18) 49.3484 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 61.9445 estimate D2E/DX2 ! ! D41 D(3,4,5,15) -61.1674 estimate D2E/DX2 ! ! D42 D(3,4,5,16) -176.2595 estimate D2E/DX2 ! ! D43 D(17,4,5,6) -177.3755 estimate D2E/DX2 ! ! D44 D(17,4,5,15) 59.5126 estimate D2E/DX2 ! ! D45 D(17,4,5,16) -55.5795 estimate D2E/DX2 ! ! D46 D(18,4,5,6) -64.1327 estimate D2E/DX2 ! ! D47 D(18,4,5,15) 172.7554 estimate D2E/DX2 ! ! D48 D(18,4,5,16) 57.6633 estimate D2E/DX2 ! ! D49 D(4,5,6,7) -62.5596 estimate D2E/DX2 ! ! D50 D(4,5,6,13) 175.6864 estimate D2E/DX2 ! ! D51 D(4,5,6,14) 61.4132 estimate D2E/DX2 ! ! D52 D(15,5,6,7) 60.4592 estimate D2E/DX2 ! ! D53 D(15,5,6,13) -61.2947 estimate D2E/DX2 ! ! D54 D(15,5,6,14) -175.5679 estimate D2E/DX2 ! ! D55 D(16,5,6,7) 175.6024 estimate D2E/DX2 ! ! D56 D(16,5,6,13) 53.8485 estimate D2E/DX2 ! ! D57 D(16,5,6,14) -60.4247 estimate D2E/DX2 ! ! D58 D(4,5,15,1) 64.7568 estimate D2E/DX2 ! ! D59 D(6,5,15,1) -64.3916 estimate D2E/DX2 ! ! D60 D(16,5,15,1) -179.8153 estimate D2E/DX2 ! ! D61 D(5,6,7,8) -47.0469 estimate D2E/DX2 ! ! D62 D(5,6,7,11) -169.257 estimate D2E/DX2 ! ! D63 D(5,6,7,12) 78.011 estimate D2E/DX2 ! ! D64 D(13,6,7,8) 74.9839 estimate D2E/DX2 ! ! D65 D(13,6,7,11) -47.2262 estimate D2E/DX2 ! ! D66 D(13,6,7,12) -159.9582 estimate D2E/DX2 ! ! D67 D(14,6,7,8) -171.2107 estimate D2E/DX2 ! ! D68 D(14,6,7,11) 66.5792 estimate D2E/DX2 ! ! D69 D(14,6,7,12) -46.1528 estimate D2E/DX2 ! ! D70 D(6,7,8,1) 47.3458 estimate D2E/DX2 ! ! D71 D(6,7,8,9) -73.7377 estimate D2E/DX2 ! ! D72 D(6,7,8,10) 173.7225 estimate D2E/DX2 ! ! D73 D(11,7,8,1) 169.1369 estimate D2E/DX2 ! ! D74 D(11,7,8,9) 48.0533 estimate D2E/DX2 ! ! D75 D(11,7,8,10) -64.4865 estimate D2E/DX2 ! ! D76 D(12,7,8,1) -77.0283 estimate D2E/DX2 ! ! D77 D(12,7,8,9) 161.8882 estimate D2E/DX2 ! ! D78 D(12,7,8,10) 49.3484 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.539376 3 6 0 1.371893 0.000000 2.230559 4 6 0 2.358888 -1.027900 1.656270 5 6 0 2.485129 -1.070882 0.118192 6 6 0 2.989181 0.188403 -0.609688 7 6 0 2.122631 1.450916 -0.487296 8 6 0 0.626033 1.205660 -0.733441 9 1 0 0.491246 1.051408 -1.829398 10 17 0 -0.307754 2.711232 -0.383563 11 1 0 2.496754 2.210872 -1.210482 12 1 0 2.290745 1.927116 0.507511 13 1 0 3.090061 -0.050732 -1.692735 14 1 0 4.024021 0.425577 -0.260882 15 16 0 0.853827 -1.506633 -0.566749 16 1 0 3.180805 -1.906561 -0.138577 17 1 0 2.029023 -2.034499 2.004163 18 17 0 3.982336 -0.810476 2.416707 19 1 0 1.223214 -0.196727 3.316696 20 1 0 1.805679 1.027539 2.204776 21 1 0 -0.589642 0.875075 1.907313 22 1 0 -0.556505 -0.899163 1.888892 23 1 0 -1.062889 -0.081739 -0.334423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539376 0.000000 3 C 2.618680 1.536172 0.000000 4 C 3.060092 2.575771 1.536407 0.000000 5 C 2.708620 3.056537 2.616902 1.543849 0.000000 6 C 3.056537 3.686350 3.273854 2.647873 1.539376 7 C 2.616902 3.273854 3.171042 3.285609 2.618680 8 C 1.543849 2.647873 3.285609 3.701662 3.060092 9 H 2.166443 3.563063 4.285353 4.467828 3.503254 10 Cl 2.755469 3.338141 4.123788 5.025237 4.728249 11 H 3.547817 4.322436 4.241938 4.327462 3.540540 12 H 3.036256 3.166391 2.743530 3.171184 3.029413 13 H 3.523691 4.471866 4.283329 3.564450 2.164741 14 H 4.054863 4.428858 3.663629 2.925873 2.179742 15 S 1.822133 2.726669 3.219203 2.726941 1.822133 16 H 3.711023 4.070383 3.538353 2.160803 1.117253 17 H 3.503254 2.910695 2.149945 1.114936 2.166443 18 Cl 4.728249 4.157593 2.739696 1.805857 2.755469 19 H 3.540540 2.166522 1.113777 2.176607 3.547817 20 H 3.029413 2.181529 1.115648 2.198119 3.036256 21 H 2.179742 1.117502 2.172064 3.518262 4.054863 22 H 2.164741 1.113711 2.154982 2.927490 3.523691 23 H 1.117253 2.155815 3.537511 4.070214 3.711023 6 7 8 9 10 6 C 0.000000 7 C 1.536172 0.000000 8 C 2.575771 1.536407 0.000000 9 H 2.910695 2.149945 1.114936 0.000000 10 Cl 4.157593 2.739696 1.805857 2.341763 0.000000 11 H 2.166522 1.113777 2.176607 2.397807 2.966382 12 H 2.181529 1.115648 2.198119 3.076719 2.856755 13 H 1.113711 2.154982 2.927490 2.826169 4.570287 14 H 1.117502 2.172064 3.518262 3.915661 4.899341 15 S 2.726669 3.219203 2.726941 2.875642 4.378722 16 H 2.155815 3.537511 4.070214 4.340758 5.792587 17 H 3.563063 4.285353 4.467828 5.155945 5.803768 18 Cl 3.338141 4.123788 5.025237 5.803768 6.216817 19 H 4.322436 4.241938 4.327462 5.345643 4.948939 20 H 3.166391 2.743530 3.171184 4.242977 3.741780 21 H 4.428858 3.663629 2.925873 3.893895 2.949415 22 H 4.471866 4.283329 3.564450 4.327607 4.273275 23 H 4.070383 3.538353 2.160803 2.436043 2.893671 11 12 13 14 15 11 H 0.000000 12 H 1.753413 0.000000 13 H 2.387349 3.064616 0.000000 14 H 2.534081 2.418530 1.774642 0.000000 15 S 4.115026 3.874196 2.896244 3.725200 0.000000 16 H 4.309311 3.988322 2.422341 2.482909 2.399604 17 H 5.345643 4.242977 4.327607 3.893895 2.875642 18 Cl 4.948939 3.741780 4.273275 2.949415 4.378722 19 H 5.283349 3.679925 5.347974 4.585940 4.115026 20 H 3.679925 1.981221 4.242981 3.370885 3.874196 21 H 4.585940 3.370885 5.230456 5.117519 3.725200 22 H 5.347974 4.242981 5.181247 5.230456 2.896244 23 H 4.323726 3.998901 4.369550 5.112673 2.399604 16 17 18 19 20 16 H 0.000000 17 H 2.436043 0.000000 18 Cl 2.893671 2.341763 0.000000 19 H 4.323726 2.397807 2.966382 0.000000 20 H 3.998901 3.076719 2.856755 1.753413 0.000000 21 H 5.112673 3.915661 4.899341 2.534080 2.418530 22 H 4.369550 2.826169 4.570287 2.387349 3.064616 23 H 4.623555 4.340758 5.792587 4.309311 3.988322 21 22 23 21 H 0.000000 22 H 1.774642 0.000000 23 H 2.482909 2.422341 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972147 0.942913 0.843602 2 6 0 1.842473 -0.050874 0.053287 3 6 0 1.102656 -1.139310 -0.739054 4 6 0 -0.000000 -1.850831 0.059967 5 6 0 -0.972147 -0.942913 0.843602 6 6 0 -1.842473 0.050874 0.053287 7 6 0 -1.102656 1.139310 -0.739054 8 6 0 0.000000 1.850831 0.059967 9 1 0 -0.503231 2.528379 0.788506 10 17 0 0.915466 2.970543 -1.021369 11 1 0 -1.846040 1.889598 -1.092531 12 1 0 -0.695174 0.705721 -1.682785 13 1 0 -2.529695 0.558547 0.767672 14 1 0 -2.506266 -0.515637 -0.644750 15 16 0 -0.000000 0.000000 2.062623 16 1 0 -1.661830 -1.607058 1.419365 17 1 0 0.503231 -2.528379 0.788506 18 17 0 -0.915466 -2.970543 -1.021369 19 1 0 1.846040 -1.889598 -1.092531 20 1 0 0.695174 -0.705721 -1.682785 21 1 0 2.506266 0.515637 -0.644750 22 1 0 2.529695 -0.558547 0.767672 23 1 0 1.661830 1.607058 1.419365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1606451 0.4999838 0.4658282 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 971.6275973695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.62D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1630.67233864 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53628-101.53628 -88.88140 -10.26375 -10.26375 Alpha occ. eigenvalues -- -10.24244 -10.24243 -10.20824 -10.20823 -10.20798 Alpha occ. eigenvalues -- -10.20798 -9.45311 -9.45311 -7.94388 -7.21675 Alpha occ. eigenvalues -- -7.21674 -7.20741 -7.20740 -7.20724 -7.20724 Alpha occ. eigenvalues -- -5.90870 -5.90547 -5.89837 -0.89639 -0.86882 Alpha occ. eigenvalues -- -0.82712 -0.79689 -0.75544 -0.75417 -0.68002 Alpha occ. eigenvalues -- -0.64114 -0.60971 -0.59532 -0.54126 -0.50731 Alpha occ. eigenvalues -- -0.47630 -0.45955 -0.45314 -0.44804 -0.44527 Alpha occ. eigenvalues -- -0.43407 -0.39719 -0.39000 -0.38193 -0.37956 Alpha occ. eigenvalues -- -0.37559 -0.35894 -0.33186 -0.32538 -0.31781 Alpha occ. eigenvalues -- -0.30195 -0.29786 -0.29680 -0.29340 -0.23671 Alpha virt. eigenvalues -- 0.00710 0.01638 0.04590 0.05989 0.07208 Alpha virt. eigenvalues -- 0.09569 0.10279 0.10597 0.12136 0.13908 Alpha virt. eigenvalues -- 0.15068 0.15501 0.15823 0.15917 0.16764 Alpha virt. eigenvalues -- 0.17033 0.19832 0.20451 0.21423 0.22703 Alpha virt. eigenvalues -- 0.23222 0.24658 0.26150 0.28060 0.34493 Alpha virt. eigenvalues -- 0.37399 0.38429 0.40500 0.40532 0.40936 Alpha virt. eigenvalues -- 0.43678 0.44976 0.45912 0.47037 0.48089 Alpha virt. eigenvalues -- 0.48836 0.49598 0.51080 0.52429 0.53366 Alpha virt. eigenvalues -- 0.55986 0.56298 0.56921 0.58856 0.61485 Alpha virt. eigenvalues -- 0.61915 0.63289 0.63441 0.67501 0.69299 Alpha virt. eigenvalues -- 0.69782 0.69970 0.74524 0.77062 0.79572 Alpha virt. eigenvalues -- 0.79946 0.81409 0.81667 0.82776 0.84537 Alpha virt. eigenvalues -- 0.85150 0.85437 0.85653 0.86698 0.89027 Alpha virt. eigenvalues -- 0.89069 0.91038 0.91517 0.92681 0.92832 Alpha virt. eigenvalues -- 0.93534 0.94552 0.94858 0.97405 0.98194 Alpha virt. eigenvalues -- 0.99847 1.01198 1.02345 1.02994 1.06099 Alpha virt. eigenvalues -- 1.07219 1.08400 1.08401 1.12540 1.13523 Alpha virt. eigenvalues -- 1.17680 1.20423 1.24931 1.30081 1.35601 Alpha virt. eigenvalues -- 1.40274 1.51277 1.51432 1.52826 1.55206 Alpha virt. eigenvalues -- 1.63617 1.64660 1.65024 1.65572 1.70003 Alpha virt. eigenvalues -- 1.75727 1.77310 1.78579 1.83984 1.89038 Alpha virt. eigenvalues -- 1.90750 1.93645 1.94538 1.95091 1.97246 Alpha virt. eigenvalues -- 1.99180 2.01762 2.03669 2.13361 2.18018 Alpha virt. eigenvalues -- 2.19515 2.21094 2.21276 2.25236 2.26751 Alpha virt. eigenvalues -- 2.29137 2.31322 2.33903 2.34302 2.36236 Alpha virt. eigenvalues -- 2.37884 2.39867 2.56427 2.57024 2.60445 Alpha virt. eigenvalues -- 2.61764 2.68248 2.71133 2.71178 2.75290 Alpha virt. eigenvalues -- 3.92656 4.07690 4.12454 4.19328 4.26957 Alpha virt. eigenvalues -- 4.32661 4.36566 4.44909 4.52548 4.60797 Alpha virt. eigenvalues -- 4.62270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260138 0.348403 -0.041712 -0.012995 -0.002415 -0.012237 2 C 0.348403 5.085944 0.347779 -0.032013 -0.012237 -0.000194 3 C -0.041712 0.347779 5.113789 0.343029 -0.040181 -0.004287 4 C -0.012995 -0.032013 0.343029 5.198611 0.319910 -0.048499 5 C -0.002415 -0.012237 -0.040181 0.319910 5.260138 0.348403 6 C -0.012237 -0.000194 -0.004287 -0.048499 0.348403 5.085944 7 C -0.040181 -0.004287 -0.000650 -0.002837 -0.041712 0.347779 8 C 0.319910 -0.048499 -0.002837 -0.000865 -0.012995 -0.032013 9 H -0.045729 0.004777 -0.000158 0.000098 -0.001096 -0.000536 10 Cl -0.058559 -0.003544 -0.000251 -0.000079 0.000048 0.005008 11 H 0.004594 -0.000079 0.000161 -0.000062 0.004349 -0.031198 12 H -0.004694 0.002129 -0.004626 0.002115 -0.003723 -0.037189 13 H -0.001306 0.000104 -0.000150 0.004971 -0.036682 0.372225 14 H 0.000206 -0.000096 0.000161 -0.004118 -0.032306 0.360022 15 S 0.237981 -0.054350 -0.024249 -0.038066 0.237981 -0.054350 16 H 0.002648 -0.000039 0.004516 -0.038757 0.370297 -0.033734 17 H -0.001096 -0.000536 -0.042089 0.371960 -0.045729 0.004777 18 Cl 0.000048 0.005008 -0.065182 0.223973 -0.058559 -0.003544 19 H 0.004349 -0.031198 0.370532 -0.032776 0.004594 -0.000079 20 H -0.003723 -0.037189 0.376031 -0.041265 -0.004694 0.002129 21 H -0.032306 0.360022 -0.032519 0.004276 0.000206 -0.000096 22 H -0.036682 0.372225 -0.037807 -0.003239 -0.001306 0.000104 23 H 0.370297 -0.033734 0.004221 0.000153 0.002648 -0.000039 7 8 9 10 11 12 1 C -0.040181 0.319910 -0.045729 -0.058559 0.004594 -0.004694 2 C -0.004287 -0.048499 0.004777 -0.003544 -0.000079 0.002129 3 C -0.000650 -0.002837 -0.000158 -0.000251 0.000161 -0.004626 4 C -0.002837 -0.000865 0.000098 -0.000079 -0.000062 0.002115 5 C -0.041712 -0.012995 -0.001096 0.000048 0.004349 -0.003723 6 C 0.347779 -0.032013 -0.000536 0.005008 -0.031198 -0.037189 7 C 5.113789 0.343029 -0.042089 -0.065182 0.370532 0.376031 8 C 0.343029 5.198611 0.371960 0.223973 -0.032776 -0.041265 9 H -0.042089 0.371960 0.568993 -0.052076 -0.007114 0.005293 10 Cl -0.065182 0.223973 -0.052076 17.018634 0.000836 -0.000713 11 H 0.370532 -0.032776 -0.007114 0.000836 0.574029 -0.033754 12 H 0.376031 -0.041265 0.005293 -0.000713 -0.033754 0.567291 13 H -0.037807 -0.003239 0.002989 -0.000108 -0.006847 0.005260 14 H -0.032519 0.004276 -0.000154 -0.000099 -0.001376 -0.006118 15 S -0.024249 -0.038066 0.003042 0.006729 -0.000801 0.000274 16 H 0.004221 0.000153 -0.000029 0.000008 -0.000111 -0.000091 17 H -0.000158 0.000098 -0.000001 -0.000001 0.000004 -0.000005 18 Cl -0.000251 -0.000079 -0.000001 -0.000003 -0.000010 0.000538 19 H 0.000161 -0.000062 0.000004 -0.000010 -0.000005 0.000197 20 H -0.004626 0.002115 -0.000005 0.000538 0.000197 0.008074 21 H 0.000161 -0.004118 0.000022 0.007272 -0.000010 0.000106 22 H -0.000150 0.004971 -0.000117 -0.000140 0.000004 -0.000012 23 H 0.004516 -0.038757 -0.004321 -0.000423 -0.000112 -0.000100 13 14 15 16 17 18 1 C -0.001306 0.000206 0.237981 0.002648 -0.001096 0.000048 2 C 0.000104 -0.000096 -0.054350 -0.000039 -0.000536 0.005008 3 C -0.000150 0.000161 -0.024249 0.004516 -0.042089 -0.065182 4 C 0.004971 -0.004118 -0.038066 -0.038757 0.371960 0.223973 5 C -0.036682 -0.032306 0.237981 0.370297 -0.045729 -0.058559 6 C 0.372225 0.360022 -0.054350 -0.033734 0.004777 -0.003544 7 C -0.037807 -0.032519 -0.024249 0.004221 -0.000158 -0.000251 8 C -0.003239 0.004276 -0.038066 0.000153 0.000098 -0.000079 9 H 0.002989 -0.000154 0.003042 -0.000029 -0.000001 -0.000001 10 Cl -0.000108 -0.000099 0.006729 0.000008 -0.000001 -0.000003 11 H -0.006847 -0.001376 -0.000801 -0.000111 0.000004 -0.000010 12 H 0.005260 -0.006118 0.000274 -0.000091 -0.000005 0.000538 13 H 0.580454 -0.033465 0.000754 -0.003842 -0.000117 -0.000140 14 H -0.033465 0.568868 0.006828 -0.003181 0.000022 0.007272 15 S 0.000754 0.006828 15.692177 -0.037516 0.003042 0.006729 16 H -0.003842 -0.003181 -0.037516 0.554979 -0.004321 -0.000423 17 H -0.000117 0.000022 0.003042 -0.004321 0.568993 -0.052076 18 Cl -0.000140 0.007272 0.006729 -0.000423 -0.052076 17.018634 19 H 0.000004 -0.000010 -0.000801 -0.000112 -0.007114 0.000836 20 H -0.000012 0.000106 0.000274 -0.000100 0.005293 -0.000713 21 H -0.000001 -0.000003 0.006828 0.000010 -0.000154 -0.000099 22 H 0.000000 -0.000001 0.000754 -0.000028 0.002989 -0.000108 23 H -0.000028 0.000010 -0.037516 -0.000057 -0.000029 0.000008 19 20 21 22 23 1 C 0.004349 -0.003723 -0.032306 -0.036682 0.370297 2 C -0.031198 -0.037189 0.360022 0.372225 -0.033734 3 C 0.370532 0.376031 -0.032519 -0.037807 0.004221 4 C -0.032776 -0.041265 0.004276 -0.003239 0.000153 5 C 0.004594 -0.004694 0.000206 -0.001306 0.002648 6 C -0.000079 0.002129 -0.000096 0.000104 -0.000039 7 C 0.000161 -0.004626 0.000161 -0.000150 0.004516 8 C -0.000062 0.002115 -0.004118 0.004971 -0.038757 9 H 0.000004 -0.000005 0.000022 -0.000117 -0.004321 10 Cl -0.000010 0.000538 0.007272 -0.000140 -0.000423 11 H -0.000005 0.000197 -0.000010 0.000004 -0.000112 12 H 0.000197 0.008074 0.000106 -0.000012 -0.000100 13 H 0.000004 -0.000012 -0.000001 0.000000 -0.000028 14 H -0.000010 0.000106 -0.000003 -0.000001 0.000010 15 S -0.000801 0.000274 0.006828 0.000754 -0.037516 16 H -0.000112 -0.000100 0.000010 -0.000028 -0.000057 17 H -0.007114 0.005293 -0.000154 0.002989 -0.000029 18 Cl 0.000836 -0.000713 -0.000099 -0.000108 0.000008 19 H 0.574029 -0.033754 -0.001376 -0.006847 -0.000111 20 H -0.033754 0.567291 -0.006118 0.005260 -0.000091 21 H -0.001376 -0.006118 0.568868 -0.033465 -0.003181 22 H -0.006847 0.005260 -0.033465 0.580454 -0.003842 23 H -0.000111 -0.000091 -0.003181 -0.003842 0.554979 Mulliken charges: 1 1 C -0.254938 2 C -0.268396 3 C -0.263521 4 C -0.213523 5 C -0.254938 6 C -0.268396 7 C -0.263521 8 C -0.213523 9 H 0.196248 10 Cl -0.081856 11 H 0.159547 12 H 0.164983 13 H 0.156986 14 H 0.165675 15 S 0.106572 16 H 0.185509 17 H 0.196248 18 Cl -0.081856 19 H 0.159547 20 H 0.164983 21 H 0.165675 22 H 0.156986 23 H 0.185509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069429 2 C 0.054265 3 C 0.061008 4 C -0.017274 5 C -0.069429 6 C 0.054265 7 C 0.061008 8 C -0.017274 10 Cl -0.081856 15 S 0.106572 18 Cl -0.081856 Electronic spatial extent (au): = 2570.8804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6593 Tot= 0.6593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9642 YY= -96.7563 ZZ= -92.5465 XY= -4.2464 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1248 YY= -5.6673 ZZ= -1.4575 XY= -4.2464 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -16.8077 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0027 XZZ= 0.0000 YZZ= -0.0000 YYZ= 16.6627 XYZ= 7.6316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.6668 YYYY= -2013.4685 ZZZZ= -760.2012 XXXY= -184.8852 XXXZ= 0.0000 YYYX= -217.7719 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -434.1321 XXZZ= -235.7988 YYZZ= -438.2782 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -49.0905 N-N= 9.716275973695D+02 E-N=-5.797969371087D+03 KE= 1.623267678018D+03 Symmetry A KE= 9.340084500354D+02 Symmetry B KE= 6.892592279826D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011919486 0.004330461 0.002475931 2 6 -0.016202803 0.004593813 0.011341816 3 6 0.005696780 0.017637283 0.010413899 4 6 -0.014440880 -0.013036780 0.003484865 5 6 0.012506359 -0.002864262 -0.001531099 6 6 0.018955366 0.002282981 -0.006910344 7 6 0.007833688 0.016166214 0.011369399 8 6 0.006020611 -0.007999783 -0.017041028 9 1 -0.000959751 -0.000921209 0.013859528 10 17 -0.005241436 0.008939080 0.003481245 11 1 -0.006020270 -0.008454031 0.004803796 12 1 -0.005468329 -0.006584384 -0.011082245 13 1 -0.001415956 -0.002185681 0.011138113 14 1 -0.011644404 -0.001480546 -0.002336796 15 16 -0.006188175 -0.015460067 -0.009962616 16 1 -0.011022566 0.008482589 0.002597004 17 1 0.004834618 0.010601882 -0.007621209 18 17 0.009857451 0.002593223 0.003950282 19 1 0.002073100 -0.001407280 -0.011158520 20 1 -0.002618287 -0.013618606 -0.001936756 21 1 0.007758644 -0.008227343 -0.003919062 22 1 0.003664432 0.007803103 -0.007518192 23 1 0.013941295 -0.001190658 0.002101986 ------------------------------------------------------------------- Cartesian Forces: Max 0.018955366 RMS 0.008886767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013805003 RMS 0.004194850 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.00442 0.00536 0.00884 0.01894 Eigenvalues --- 0.02179 0.02922 0.03551 0.03563 0.03724 Eigenvalues --- 0.03914 0.04192 0.04581 0.04600 0.04801 Eigenvalues --- 0.04926 0.04956 0.05238 0.05681 0.05855 Eigenvalues --- 0.06924 0.07646 0.07736 0.08287 0.08305 Eigenvalues --- 0.08633 0.08640 0.08995 0.09004 0.09204 Eigenvalues --- 0.09713 0.10990 0.11784 0.13577 0.15517 Eigenvalues --- 0.15631 0.18152 0.19903 0.20153 0.23286 Eigenvalues --- 0.24121 0.25661 0.25661 0.26179 0.26418 Eigenvalues --- 0.27261 0.28284 0.28337 0.28387 0.28438 Eigenvalues --- 0.28577 0.31818 0.31818 0.31844 0.31844 Eigenvalues --- 0.32009 0.32009 0.32083 0.32083 0.32203 Eigenvalues --- 0.32203 0.32210 0.32210 RFO step: Lambda=-1.06688666D-02 EMin= 4.31398080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02879753 RMS(Int)= 0.00047036 Iteration 2 RMS(Cart)= 0.00048232 RMS(Int)= 0.00011761 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011761 ClnCor: largest displacement from symmetrization is 3.15D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90900 -0.00097 0.00000 -0.00176 -0.00171 2.90729 R2 2.91745 -0.00213 0.00000 -0.00862 -0.00867 2.90878 R3 3.44333 0.00977 0.00000 0.03437 0.03442 3.47775 R4 2.11130 -0.01381 0.00000 -0.04195 -0.04195 2.06935 R5 2.90294 0.00254 0.00000 0.01130 0.01128 2.91423 R6 2.11177 -0.01183 0.00000 -0.03597 -0.03597 2.07581 R7 2.10461 -0.01049 0.00000 -0.03152 -0.03152 2.07309 R8 2.90339 -0.00131 0.00000 -0.00344 -0.00348 2.89991 R9 2.10473 -0.01091 0.00000 -0.03279 -0.03279 2.07194 R10 2.10827 -0.01352 0.00000 -0.04086 -0.04086 2.06740 R11 2.91745 -0.00213 0.00000 -0.00862 -0.00867 2.90878 R12 2.10692 -0.01338 0.00000 -0.04036 -0.04036 2.06656 R13 3.41258 0.01084 0.00000 0.04055 0.04055 3.45312 R14 2.90900 -0.00097 0.00000 -0.00176 -0.00171 2.90729 R15 3.44333 0.00977 0.00000 0.03437 0.03442 3.47775 R16 2.11130 -0.01381 0.00000 -0.04195 -0.04195 2.06935 R17 2.90294 0.00254 0.00000 0.01130 0.01128 2.91423 R18 2.10461 -0.01049 0.00000 -0.03152 -0.03152 2.07309 R19 2.11177 -0.01183 0.00000 -0.03597 -0.03597 2.07581 R20 2.90339 -0.00131 0.00000 -0.00344 -0.00348 2.89991 R21 2.10473 -0.01091 0.00000 -0.03279 -0.03279 2.07194 R22 2.10827 -0.01352 0.00000 -0.04086 -0.04086 2.06740 R23 2.10692 -0.01338 0.00000 -0.04036 -0.04036 2.06656 R24 3.41258 0.01084 0.00000 0.04055 0.04055 3.45312 A1 2.06584 -0.00438 0.00000 -0.01519 -0.01528 2.05056 A2 1.88708 0.00341 0.00000 0.02985 0.03005 1.91713 A3 1.87478 0.00137 0.00000 0.00969 0.00972 1.88450 A4 1.88383 0.00160 0.00000 0.00468 0.00451 1.88834 A5 1.87623 0.00061 0.00000 -0.00456 -0.00454 1.87168 A6 1.86731 -0.00268 0.00000 -0.02726 -0.02736 1.83995 A7 2.03749 -0.00159 0.00000 -0.01191 -0.01213 2.02536 A8 1.90631 0.00148 0.00000 0.00815 0.00824 1.91455 A9 1.89002 -0.00321 0.00000 -0.03117 -0.03095 1.85908 A10 1.89977 -0.00031 0.00000 -0.00150 -0.00149 1.89828 A11 1.88078 0.00329 0.00000 0.02549 0.02528 1.90606 A12 1.83924 0.00054 0.00000 0.01361 0.01350 1.85274 A13 1.98835 0.00081 0.00000 0.00300 0.00289 1.99124 A14 1.89606 -0.00004 0.00000 0.00261 0.00265 1.89871 A15 1.91436 0.00181 0.00000 0.01545 0.01540 1.92975 A16 1.90932 -0.00163 0.00000 -0.01912 -0.01913 1.89019 A17 1.93668 -0.00244 0.00000 -0.02247 -0.02241 1.91427 A18 1.81020 0.00159 0.00000 0.02253 0.02221 1.83241 A19 2.03035 0.00087 0.00000 -0.00611 -0.00638 2.02397 A20 1.87269 0.00269 0.00000 0.03148 0.03159 1.90428 A21 1.91725 -0.00115 0.00000 -0.00893 -0.00906 1.90819 A22 1.88591 -0.00266 0.00000 -0.01770 -0.01768 1.86823 A23 1.92769 -0.00063 0.00000 -0.00875 -0.00878 1.91891 A24 1.81654 0.00098 0.00000 0.01351 0.01338 1.82993 A25 2.06584 -0.00438 0.00000 -0.01519 -0.01528 2.05056 A26 1.88383 0.00160 0.00000 0.00468 0.00451 1.88834 A27 1.87623 0.00061 0.00000 -0.00456 -0.00454 1.87168 A28 1.88708 0.00341 0.00000 0.02985 0.03005 1.91713 A29 1.87478 0.00137 0.00000 0.00969 0.00972 1.88450 A30 1.86731 -0.00268 0.00000 -0.02726 -0.02736 1.83995 A31 2.03749 -0.00159 0.00000 -0.01191 -0.01213 2.02536 A32 1.89002 -0.00321 0.00000 -0.03117 -0.03095 1.85908 A33 1.90631 0.00148 0.00000 0.00815 0.00824 1.91455 A34 1.88078 0.00329 0.00000 0.02549 0.02528 1.90606 A35 1.89977 -0.00031 0.00000 -0.00150 -0.00149 1.89828 A36 1.83924 0.00054 0.00000 0.01361 0.01350 1.85274 A37 1.98835 0.00081 0.00000 0.00300 0.00289 1.99124 A38 1.89606 -0.00004 0.00000 0.00261 0.00265 1.89871 A39 1.91436 0.00181 0.00000 0.01545 0.01540 1.92975 A40 1.90932 -0.00163 0.00000 -0.01912 -0.01913 1.89019 A41 1.93668 -0.00244 0.00000 -0.02247 -0.02241 1.91427 A42 1.81020 0.00159 0.00000 0.02253 0.02221 1.83241 A43 2.03035 0.00087 0.00000 -0.00611 -0.00638 2.02397 A44 1.88591 -0.00266 0.00000 -0.01770 -0.01768 1.86823 A45 1.92769 -0.00063 0.00000 -0.00875 -0.00878 1.91891 A46 1.87269 0.00269 0.00000 0.03148 0.03159 1.90428 A47 1.91725 -0.00115 0.00000 -0.00893 -0.00906 1.90819 A48 1.81654 0.00098 0.00000 0.01351 0.01338 1.82993 A49 1.67585 -0.00541 0.00000 -0.03382 -0.03368 1.64217 D1 -1.09187 -0.00124 0.00000 -0.03276 -0.03258 -1.12445 D2 1.07186 -0.00161 0.00000 -0.03696 -0.03691 1.03495 D3 3.06631 -0.00191 0.00000 -0.03323 -0.03330 3.03301 D4 1.05521 0.00061 0.00000 -0.01209 -0.01211 1.04311 D5 -3.06424 0.00023 0.00000 -0.01630 -0.01644 -3.08068 D6 -1.06979 -0.00007 0.00000 -0.01257 -0.01283 -1.08262 D7 3.06484 -0.00011 0.00000 -0.02400 -0.02378 3.04106 D8 -1.05461 -0.00048 0.00000 -0.02820 -0.02811 -1.08273 D9 0.93983 -0.00079 0.00000 -0.02447 -0.02450 0.91533 D10 1.08114 0.00008 0.00000 -0.00748 -0.00752 1.07362 D11 -3.09579 0.00213 0.00000 0.01581 0.01571 -3.08008 D12 -1.11933 0.00152 0.00000 0.01765 0.01758 -1.10175 D13 -1.06757 -0.00267 0.00000 -0.04073 -0.04075 -1.10832 D14 1.03869 -0.00062 0.00000 -0.01744 -0.01752 1.02117 D15 3.01515 -0.00123 0.00000 -0.01560 -0.01565 2.99950 D16 -3.07631 -0.00067 0.00000 -0.00903 -0.00895 -3.08526 D17 -0.97005 0.00138 0.00000 0.01426 0.01427 -0.95577 D18 1.00641 0.00077 0.00000 0.01610 0.01614 1.02256 D19 -1.12384 0.00074 0.00000 0.00454 0.00430 -1.11955 D20 1.13022 -0.00133 0.00000 0.00910 0.00922 1.13944 D21 -3.13837 -0.00118 0.00000 -0.00763 -0.00743 3.13739 D22 -0.82112 0.00101 0.00000 0.01625 0.01630 -0.80482 D23 -2.95409 0.00260 0.00000 0.03690 0.03700 -2.91709 D24 1.36155 -0.00018 0.00000 0.00095 0.00092 1.36247 D25 -2.98819 0.00047 0.00000 0.01548 0.01554 -2.97265 D26 1.16203 0.00206 0.00000 0.03613 0.03625 1.19827 D27 -0.80552 -0.00073 0.00000 0.00019 0.00017 -0.80535 D28 1.30872 -0.00169 0.00000 -0.01280 -0.01294 1.29577 D29 -0.82425 -0.00011 0.00000 0.00785 0.00776 -0.81649 D30 -2.79180 -0.00289 0.00000 -0.02809 -0.02832 -2.82011 D31 0.82634 0.00103 0.00000 0.01934 0.01914 0.84548 D32 -1.28697 0.00184 0.00000 0.02225 0.02219 -1.26478 D33 3.03203 -0.00014 0.00000 -0.00557 -0.00568 3.02635 D34 2.95200 0.00032 0.00000 0.01063 0.01048 2.96247 D35 0.83869 0.00114 0.00000 0.01354 0.01353 0.85222 D36 -1.12550 -0.00085 0.00000 -0.01428 -0.01434 -1.13984 D37 -1.34440 -0.00005 0.00000 0.01436 0.01430 -1.33010 D38 2.82548 0.00076 0.00000 0.01727 0.01735 2.84283 D39 0.86129 -0.00122 0.00000 -0.01055 -0.01052 0.85077 D40 1.08114 0.00008 0.00000 -0.00748 -0.00752 1.07362 D41 -1.06757 -0.00267 0.00000 -0.04073 -0.04075 -1.10832 D42 -3.07631 -0.00067 0.00000 -0.00903 -0.00895 -3.08526 D43 -3.09579 0.00213 0.00000 0.01581 0.01571 -3.08008 D44 1.03869 -0.00062 0.00000 -0.01744 -0.01752 1.02117 D45 -0.97005 0.00138 0.00000 0.01426 0.01427 -0.95577 D46 -1.11933 0.00152 0.00000 0.01765 0.01758 -1.10175 D47 3.01515 -0.00123 0.00000 -0.01560 -0.01565 2.99950 D48 1.00641 0.00077 0.00000 0.01610 0.01614 1.02256 D49 -1.09187 -0.00124 0.00000 -0.03276 -0.03258 -1.12445 D50 3.06631 -0.00191 0.00000 -0.03323 -0.03330 3.03301 D51 1.07186 -0.00161 0.00000 -0.03696 -0.03691 1.03495 D52 1.05521 0.00061 0.00000 -0.01209 -0.01211 1.04311 D53 -1.06979 -0.00007 0.00000 -0.01257 -0.01283 -1.08262 D54 -3.06424 0.00023 0.00000 -0.01630 -0.01644 -3.08068 D55 3.06484 -0.00011 0.00000 -0.02400 -0.02378 3.04106 D56 0.93983 -0.00079 0.00000 -0.02447 -0.02450 0.91533 D57 -1.05461 -0.00048 0.00000 -0.02820 -0.02811 -1.08273 D58 1.13022 -0.00133 0.00000 0.00910 0.00922 1.13944 D59 -1.12384 0.00074 0.00000 0.00454 0.00430 -1.11955 D60 -3.13837 -0.00118 0.00000 -0.00763 -0.00743 3.13739 D61 -0.82112 0.00101 0.00000 0.01625 0.01630 -0.80482 D62 -2.95409 0.00260 0.00000 0.03690 0.03700 -2.91709 D63 1.36155 -0.00018 0.00000 0.00095 0.00092 1.36247 D64 1.30872 -0.00169 0.00000 -0.01280 -0.01294 1.29577 D65 -0.82425 -0.00011 0.00000 0.00785 0.00776 -0.81649 D66 -2.79180 -0.00289 0.00000 -0.02809 -0.02832 -2.82011 D67 -2.98819 0.00047 0.00000 0.01548 0.01554 -2.97265 D68 1.16203 0.00206 0.00000 0.03613 0.03625 1.19827 D69 -0.80552 -0.00073 0.00000 0.00019 0.00017 -0.80535 D70 0.82634 0.00103 0.00000 0.01934 0.01914 0.84548 D71 -1.28697 0.00184 0.00000 0.02225 0.02219 -1.26478 D72 3.03203 -0.00014 0.00000 -0.00557 -0.00568 3.02635 D73 2.95200 0.00032 0.00000 0.01063 0.01048 2.96247 D74 0.83869 0.00114 0.00000 0.01354 0.01353 0.85222 D75 -1.12550 -0.00085 0.00000 -0.01428 -0.01434 -1.13984 D76 -1.34440 -0.00005 0.00000 0.01436 0.01430 -1.33010 D77 2.82548 0.00076 0.00000 0.01727 0.01735 2.84283 D78 0.86129 -0.00122 0.00000 -0.01055 -0.01052 0.85077 Item Value Threshold Converged? Maximum Force 0.013805 0.000450 NO RMS Force 0.004195 0.000300 NO Maximum Displacement 0.108383 0.001800 NO RMS Displacement 0.028741 0.001200 NO Predicted change in Energy=-5.709135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004581 -0.008018 0.000358 2 6 0 0.002200 0.028221 1.538402 3 6 0 1.386296 0.011045 2.218246 4 6 0 2.351913 -1.035766 1.646698 5 6 0 2.477522 -1.070422 0.112963 6 6 0 3.001449 0.196329 -0.585421 7 6 0 2.112738 1.451138 -0.467723 8 6 0 0.624458 1.192166 -0.737634 9 1 0 0.479383 1.020089 -1.807798 10 17 0 -0.329020 2.707903 -0.373624 11 1 0 2.466644 2.202871 -1.183121 12 1 0 2.233391 1.916754 0.514892 13 1 0 3.125302 -0.060177 -1.644827 14 1 0 4.005170 0.437754 -0.210060 15 16 0 0.841140 -1.538330 -0.587175 16 1 0 3.149364 -1.897631 -0.139032 17 1 0 2.029632 -2.031296 1.964445 18 17 0 4.000839 -0.814048 2.402322 19 1 0 1.252093 -0.191800 3.287354 20 1 0 1.848519 1.001642 2.174029 21 1 0 -0.551797 0.910352 1.887071 22 1 0 -0.573690 -0.844610 1.870052 23 1 0 -1.033454 -0.095681 -0.337198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538473 0.000000 3 C 2.613145 1.542143 0.000000 4 C 3.045763 2.581657 1.534567 0.000000 5 C 2.693849 3.060411 2.606254 1.539260 0.000000 6 C 3.060411 3.678911 3.240926 2.631029 1.538473 7 C 2.606254 3.240926 3.133052 3.273022 2.613145 8 C 1.539260 2.631029 3.273022 3.692266 3.045763 9 H 2.133511 3.522579 4.248493 4.434687 3.471616 10 Cl 2.761771 3.308511 4.114990 5.028336 4.731721 11 H 3.514315 4.267233 4.188144 4.302303 3.520568 12 H 2.989496 3.097151 2.692715 3.164239 3.023965 13 H 3.528208 4.460328 4.237044 3.519096 2.128389 14 H 4.030844 4.387324 3.596839 2.889995 2.170863 15 S 1.840348 2.770556 3.250869 2.743210 1.840348 16 H 3.671474 4.053064 3.508306 2.137188 1.095055 17 H 3.471616 2.921233 2.156259 1.093576 2.133511 18 Cl 4.731721 4.176708 2.747816 1.827315 2.761771 19 H 3.520568 2.160896 1.096425 2.147937 3.514315 20 H 3.023965 2.181849 1.094023 2.163912 2.989496 21 H 2.170863 1.098470 2.162091 3.503811 4.030844 22 H 2.128389 1.097030 2.166779 2.940337 3.528208 23 H 1.095055 2.146115 3.520920 4.034888 3.671474 6 7 8 9 10 6 C 0.000000 7 C 1.542143 0.000000 8 C 2.581657 1.534567 0.000000 9 H 2.921233 2.156259 1.093576 0.000000 10 Cl 4.176708 2.747816 1.827315 2.357771 0.000000 11 H 2.160896 1.096425 2.147937 2.395496 2.953993 12 H 2.181849 1.094023 2.163912 3.045560 2.825124 13 H 1.097030 2.166779 2.940337 2.862590 4.605492 14 H 1.098470 2.162091 3.503811 3.914467 4.895460 15 S 2.770556 3.250869 2.743210 2.857673 4.409691 16 H 2.146115 3.520920 4.034888 4.292629 5.776255 17 H 3.522579 4.248493 4.434687 5.093529 5.787038 18 Cl 3.308511 4.114990 5.028336 5.787038 6.233593 19 H 4.267233 4.188144 4.302303 5.293989 4.930614 20 H 3.097151 2.692715 3.164239 4.210679 3.760790 21 H 4.387324 3.596839 2.889995 3.837634 2.896820 22 H 4.460328 4.237044 3.519096 4.255895 4.208835 23 H 4.053064 3.508306 2.137188 2.386689 2.890959 11 12 13 14 15 11 H 0.000000 12 H 1.737676 0.000000 13 H 2.401747 3.060742 0.000000 14 H 2.535656 2.419131 1.755180 0.000000 15 S 4.122378 3.884652 2.919068 3.749428 0.000000 16 H 4.286064 3.976952 2.375759 2.488267 2.378618 17 H 5.293989 4.210679 4.255895 3.837634 2.857673 18 Cl 4.930614 3.760790 4.208835 2.896820 4.409691 19 H 5.214856 3.618769 5.277560 4.495295 4.122378 20 H 3.618769 1.933467 4.164288 3.263893 3.884652 21 H 4.495295 3.263893 5.190114 5.038577 3.749428 22 H 5.277560 4.164288 5.162582 5.190114 2.919068 23 H 4.271957 3.930424 4.359633 5.068377 2.378618 16 17 18 19 20 16 H 0.000000 17 H 2.386689 0.000000 18 Cl 2.890959 2.357771 0.000000 19 H 4.271957 2.395496 2.953993 0.000000 20 H 3.930424 3.045560 2.825124 1.737676 0.000000 21 H 5.068377 3.914467 4.895460 2.535656 2.419131 22 H 4.359633 2.862590 4.605492 2.401747 3.060742 23 H 4.558756 4.292629 5.776255 4.286064 3.976952 21 22 23 21 H 0.000000 22 H 1.755180 0.000000 23 H 2.488267 2.375759 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953575 -0.951262 0.842716 2 6 0 0.000000 -1.839455 0.024972 3 6 0 -1.111071 -1.104321 -0.751755 4 6 0 -1.845801 -0.034978 0.067742 5 6 0 -0.953575 0.951262 0.842716 6 6 0 -0.000000 1.839455 0.024972 7 6 0 1.111071 1.104321 -0.751755 8 6 0 1.845801 0.034978 0.067742 9 1 0 2.491717 0.526645 0.800521 10 17 0 2.989035 -0.883229 -1.022668 11 1 0 1.847262 1.840192 -1.096232 12 1 0 0.709450 0.656700 -1.665660 13 1 0 0.458207 2.540297 0.733732 14 1 0 -0.578027 2.452081 -0.680161 15 16 0 0.000000 0.000000 2.096779 16 1 0 -1.616850 1.606661 1.416880 17 1 0 -2.491717 -0.526645 0.800521 18 17 0 -2.989035 0.883229 -1.022668 19 1 0 -1.847262 -1.840192 -1.096232 20 1 0 -0.709450 -0.656700 -1.665660 21 1 0 0.578027 -2.452081 -0.680161 22 1 0 -0.458207 -2.540297 0.733732 23 1 0 1.616850 -1.606661 1.416880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1559699 0.5002755 0.4625371 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 970.8196505047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.55D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.712318 -0.000000 -0.000000 0.701857 Ang= 89.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1630.67813887 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004162921 0.004268177 0.002452553 2 6 -0.002075672 -0.001064657 0.001556842 3 6 0.001759128 0.002516265 0.003073380 4 6 -0.008042980 -0.002494607 -0.002147511 5 6 0.006288064 0.001041119 0.000968808 6 6 0.001622305 -0.000068000 -0.002286738 7 6 0.000883570 0.004086051 0.001181216 8 6 0.004436409 -0.006515778 -0.003658868 9 1 -0.001000197 0.001291504 0.000699084 10 17 -0.001801009 0.003055831 0.000547091 11 1 -0.000496835 -0.000800165 -0.000637441 12 1 -0.000662363 -0.001264771 -0.001002644 13 1 -0.000387483 0.000317770 0.000290229 14 1 -0.001636188 -0.000344985 0.001058645 15 16 -0.000500112 -0.001249441 -0.000805152 16 1 -0.000855625 -0.000222304 -0.000495787 17 1 0.001681922 0.000411665 0.000398455 18 17 0.003166587 0.000355825 0.001651412 19 1 -0.000219520 -0.000989520 -0.000515849 20 1 -0.000443316 -0.001497574 -0.000777437 21 1 0.001474758 -0.000058319 -0.001318538 22 1 0.000565173 0.000126157 -0.000004158 23 1 0.000406305 -0.000900241 -0.000227593 ------------------------------------------------------------------- Cartesian Forces: Max 0.008042980 RMS 0.002224427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003582769 RMS 0.000776935 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.80D-03 DEPred=-5.71D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9575D-01 Trust test= 1.02D+00 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00443 0.00547 0.00908 0.01912 Eigenvalues --- 0.02221 0.02943 0.03616 0.03616 0.03757 Eigenvalues --- 0.03972 0.04224 0.04594 0.04614 0.04747 Eigenvalues --- 0.04999 0.05041 0.05286 0.05759 0.05885 Eigenvalues --- 0.06860 0.07465 0.07777 0.08262 0.08270 Eigenvalues --- 0.08615 0.08619 0.08856 0.08898 0.09534 Eigenvalues --- 0.09649 0.10876 0.11683 0.13574 0.15327 Eigenvalues --- 0.15368 0.17965 0.20119 0.20709 0.23195 Eigenvalues --- 0.23255 0.24832 0.25661 0.26179 0.26422 Eigenvalues --- 0.27302 0.28179 0.28313 0.28387 0.28520 Eigenvalues --- 0.28580 0.31522 0.31818 0.31844 0.31905 Eigenvalues --- 0.31969 0.32009 0.32083 0.32118 0.32203 Eigenvalues --- 0.32207 0.32210 0.32975 RFO step: Lambda=-9.48399449D-04 EMin= 4.28964916D-03 Quartic linear search produced a step of 0.08442. Iteration 1 RMS(Cart)= 0.02591252 RMS(Int)= 0.00030346 Iteration 2 RMS(Cart)= 0.00038087 RMS(Int)= 0.00007827 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007827 ClnCor: largest displacement from symmetrization is 8.09D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90729 0.00084 -0.00014 0.00554 0.00534 2.91264 R2 2.90878 0.00123 -0.00073 0.00249 0.00182 2.91060 R3 3.47775 0.00184 0.00291 0.00725 0.01013 3.48789 R4 2.06935 -0.00024 -0.00354 -0.00011 -0.00365 2.06570 R5 2.91423 0.00077 0.00095 0.00392 0.00485 2.91908 R6 2.07581 -0.00121 -0.00304 -0.00349 -0.00652 2.06928 R7 2.07309 -0.00040 -0.00266 -0.00080 -0.00346 2.06962 R8 2.89991 0.00035 -0.00029 0.00035 0.00011 2.90002 R9 2.07194 -0.00029 -0.00277 -0.00043 -0.00320 2.06875 R10 2.06740 -0.00151 -0.00345 -0.00440 -0.00785 2.05955 R11 2.90878 0.00123 -0.00073 0.00249 0.00182 2.91060 R12 2.06656 -0.00075 -0.00341 -0.00185 -0.00526 2.06130 R13 3.45312 0.00358 0.00342 0.01433 0.01775 3.47088 R14 2.90729 0.00084 -0.00014 0.00554 0.00534 2.91264 R15 3.47775 0.00184 0.00291 0.00725 0.01013 3.48789 R16 2.06935 -0.00024 -0.00354 -0.00011 -0.00365 2.06570 R17 2.91423 0.00077 0.00095 0.00392 0.00485 2.91908 R18 2.07309 -0.00040 -0.00266 -0.00080 -0.00346 2.06962 R19 2.07581 -0.00121 -0.00304 -0.00349 -0.00652 2.06928 R20 2.89991 0.00035 -0.00029 0.00035 0.00011 2.90002 R21 2.07194 -0.00029 -0.00277 -0.00043 -0.00320 2.06875 R22 2.06740 -0.00151 -0.00345 -0.00440 -0.00785 2.05955 R23 2.06656 -0.00075 -0.00341 -0.00185 -0.00526 2.06130 R24 3.45312 0.00358 0.00342 0.01433 0.01775 3.47088 A1 2.05056 0.00241 -0.00129 0.01445 0.01311 2.06367 A2 1.91713 -0.00077 0.00254 0.00149 0.00399 1.92112 A3 1.88450 -0.00035 0.00082 0.00321 0.00402 1.88852 A4 1.88834 -0.00154 0.00038 -0.01853 -0.01810 1.87025 A5 1.87168 -0.00025 -0.00038 0.00380 0.00326 1.87494 A6 1.83995 0.00037 -0.00231 -0.00627 -0.00860 1.83135 A7 2.02536 0.00033 -0.00102 0.00943 0.00806 2.03342 A8 1.91455 -0.00040 0.00070 -0.01083 -0.00999 1.90456 A9 1.85908 -0.00006 -0.00261 0.00246 -0.00008 1.85900 A10 1.89828 -0.00001 -0.00013 -0.00531 -0.00534 1.89294 A11 1.90606 -0.00036 0.00213 -0.00346 -0.00124 1.90482 A12 1.85274 0.00054 0.00114 0.00805 0.00914 1.86188 A13 1.99124 0.00006 0.00024 0.00200 0.00215 1.99339 A14 1.89871 -0.00011 0.00022 -0.00087 -0.00059 1.89811 A15 1.92975 0.00007 0.00130 -0.00232 -0.00103 1.92872 A16 1.89019 0.00008 -0.00162 -0.00195 -0.00351 1.88667 A17 1.91427 -0.00058 -0.00189 -0.00558 -0.00747 1.90680 A18 1.83241 0.00052 0.00188 0.00944 0.01127 1.84368 A19 2.02397 0.00057 -0.00054 0.00594 0.00515 2.02912 A20 1.90428 0.00054 0.00267 0.01020 0.01286 1.91714 A21 1.90819 -0.00065 -0.00076 -0.00746 -0.00820 1.90000 A22 1.86823 0.00003 -0.00149 0.00750 0.00589 1.87412 A23 1.91891 -0.00016 -0.00074 -0.00482 -0.00548 1.91343 A24 1.82993 -0.00041 0.00113 -0.01277 -0.01162 1.81831 A25 2.05056 0.00241 -0.00129 0.01445 0.01311 2.06367 A26 1.88834 -0.00154 0.00038 -0.01853 -0.01810 1.87025 A27 1.87168 -0.00025 -0.00038 0.00380 0.00326 1.87494 A28 1.91713 -0.00077 0.00254 0.00149 0.00399 1.92112 A29 1.88450 -0.00035 0.00082 0.00321 0.00402 1.88852 A30 1.83995 0.00037 -0.00231 -0.00627 -0.00860 1.83135 A31 2.02536 0.00033 -0.00102 0.00943 0.00806 2.03342 A32 1.85908 -0.00006 -0.00261 0.00246 -0.00008 1.85900 A33 1.91455 -0.00040 0.00070 -0.01083 -0.00999 1.90456 A34 1.90606 -0.00036 0.00213 -0.00346 -0.00124 1.90482 A35 1.89828 -0.00001 -0.00013 -0.00531 -0.00534 1.89294 A36 1.85274 0.00054 0.00114 0.00805 0.00914 1.86188 A37 1.99124 0.00006 0.00024 0.00200 0.00215 1.99339 A38 1.89871 -0.00011 0.00022 -0.00087 -0.00059 1.89811 A39 1.92975 0.00007 0.00130 -0.00232 -0.00103 1.92872 A40 1.89019 0.00008 -0.00162 -0.00195 -0.00351 1.88667 A41 1.91427 -0.00058 -0.00189 -0.00558 -0.00747 1.90680 A42 1.83241 0.00052 0.00188 0.00944 0.01127 1.84368 A43 2.02397 0.00057 -0.00054 0.00594 0.00515 2.02912 A44 1.86823 0.00003 -0.00149 0.00750 0.00589 1.87412 A45 1.91891 -0.00016 -0.00074 -0.00482 -0.00548 1.91343 A46 1.90428 0.00054 0.00267 0.01020 0.01286 1.91714 A47 1.90819 -0.00065 -0.00076 -0.00746 -0.00820 1.90000 A48 1.82993 -0.00041 0.00113 -0.01277 -0.01162 1.81831 A49 1.64217 0.00034 -0.00284 0.00604 0.00300 1.64517 D1 -1.12445 0.00045 -0.00275 -0.02017 -0.02286 -1.14730 D2 1.03495 0.00035 -0.00312 -0.02914 -0.03223 1.00272 D3 3.03301 0.00075 -0.00281 -0.02373 -0.02648 3.00653 D4 1.04311 -0.00045 -0.00102 -0.03296 -0.03395 1.00916 D5 -3.08068 -0.00055 -0.00139 -0.04193 -0.04333 -3.12401 D6 -1.08262 -0.00015 -0.00108 -0.03651 -0.03757 -1.12020 D7 3.04106 -0.00061 -0.00201 -0.03786 -0.03986 3.00120 D8 -1.08273 -0.00071 -0.00237 -0.04682 -0.04924 -1.13197 D9 0.91533 -0.00031 -0.00207 -0.04141 -0.04349 0.87184 D10 1.07362 -0.00114 -0.00063 -0.02030 -0.02110 1.05252 D11 -3.08008 -0.00004 0.00133 0.00263 0.00383 -3.07626 D12 -1.10175 -0.00058 0.00148 -0.01073 -0.00937 -1.11112 D13 -1.10832 -0.00060 -0.00344 -0.01736 -0.02077 -1.12909 D14 1.02117 0.00051 -0.00148 0.00557 0.00415 1.02532 D15 2.99950 -0.00003 -0.00132 -0.00779 -0.00904 2.99046 D16 -3.08526 -0.00016 -0.00076 -0.00309 -0.00387 -3.08913 D17 -0.95577 0.00095 0.00121 0.01984 0.02105 -0.93472 D18 1.02256 0.00041 0.00136 0.00647 0.00786 1.03041 D19 -1.11955 -0.00067 0.00036 0.00584 0.00619 -1.11336 D20 1.13944 0.00072 0.00078 0.01183 0.01253 1.15197 D21 3.13739 -0.00009 -0.00063 0.00473 0.00421 -3.14159 D22 -0.80482 0.00050 0.00138 0.02965 0.03111 -0.77372 D23 -2.91709 0.00043 0.00312 0.03145 0.03462 -2.88248 D24 1.36247 -0.00017 0.00008 0.02189 0.02198 1.38445 D25 -2.97265 0.00080 0.00131 0.04150 0.04290 -2.92974 D26 1.19827 0.00074 0.00306 0.04331 0.04641 1.24468 D27 -0.80535 0.00013 0.00001 0.03375 0.03377 -0.77158 D28 1.29577 0.00037 -0.00109 0.03671 0.03563 1.33141 D29 -0.81649 0.00030 0.00066 0.03851 0.03914 -0.77735 D30 -2.82011 -0.00030 -0.00239 0.02895 0.02651 -2.79361 D31 0.84548 0.00031 0.00162 0.00122 0.00279 0.84827 D32 -1.26478 -0.00055 0.00187 -0.02067 -0.01888 -1.28366 D33 3.02635 -0.00000 -0.00048 -0.00700 -0.00754 3.01882 D34 2.96247 0.00028 0.00088 0.00001 0.00089 2.96337 D35 0.85222 -0.00059 0.00114 -0.02187 -0.02077 0.83145 D36 -1.13984 -0.00004 -0.00121 -0.00821 -0.00943 -1.14927 D37 -1.33010 0.00063 0.00121 0.00721 0.00844 -1.32165 D38 2.84283 -0.00023 0.00146 -0.01467 -0.01322 2.82961 D39 0.85077 0.00031 -0.00089 -0.00100 -0.00188 0.84889 D40 1.07362 -0.00114 -0.00063 -0.02030 -0.02110 1.05252 D41 -1.10832 -0.00060 -0.00344 -0.01736 -0.02077 -1.12909 D42 -3.08526 -0.00016 -0.00076 -0.00309 -0.00387 -3.08913 D43 -3.08008 -0.00004 0.00133 0.00263 0.00383 -3.07626 D44 1.02117 0.00051 -0.00148 0.00557 0.00415 1.02532 D45 -0.95577 0.00095 0.00121 0.01984 0.02105 -0.93472 D46 -1.10175 -0.00058 0.00148 -0.01073 -0.00937 -1.11112 D47 2.99950 -0.00003 -0.00132 -0.00779 -0.00904 2.99046 D48 1.02256 0.00041 0.00136 0.00647 0.00786 1.03041 D49 -1.12445 0.00045 -0.00275 -0.02017 -0.02286 -1.14730 D50 3.03301 0.00075 -0.00281 -0.02373 -0.02648 3.00653 D51 1.03495 0.00035 -0.00312 -0.02914 -0.03223 1.00272 D52 1.04311 -0.00045 -0.00102 -0.03296 -0.03395 1.00916 D53 -1.08262 -0.00015 -0.00108 -0.03651 -0.03757 -1.12020 D54 -3.08068 -0.00055 -0.00139 -0.04193 -0.04333 -3.12401 D55 3.04106 -0.00061 -0.00201 -0.03786 -0.03986 3.00120 D56 0.91533 -0.00031 -0.00207 -0.04141 -0.04349 0.87184 D57 -1.08273 -0.00071 -0.00237 -0.04682 -0.04924 -1.13197 D58 1.13944 0.00072 0.00078 0.01183 0.01253 1.15197 D59 -1.11955 -0.00067 0.00036 0.00584 0.00619 -1.11336 D60 3.13739 -0.00009 -0.00063 0.00473 0.00421 -3.14159 D61 -0.80482 0.00050 0.00138 0.02965 0.03111 -0.77372 D62 -2.91709 0.00043 0.00312 0.03145 0.03462 -2.88248 D63 1.36247 -0.00017 0.00008 0.02189 0.02198 1.38445 D64 1.29577 0.00037 -0.00109 0.03671 0.03563 1.33141 D65 -0.81649 0.00030 0.00066 0.03851 0.03914 -0.77735 D66 -2.82011 -0.00030 -0.00239 0.02895 0.02651 -2.79361 D67 -2.97265 0.00080 0.00131 0.04150 0.04290 -2.92974 D68 1.19827 0.00074 0.00306 0.04331 0.04641 1.24468 D69 -0.80535 0.00013 0.00001 0.03375 0.03377 -0.77158 D70 0.84548 0.00031 0.00162 0.00122 0.00279 0.84827 D71 -1.26478 -0.00055 0.00187 -0.02067 -0.01888 -1.28366 D72 3.02635 -0.00000 -0.00048 -0.00700 -0.00754 3.01882 D73 2.96247 0.00028 0.00088 0.00001 0.00089 2.96337 D74 0.85222 -0.00059 0.00114 -0.02187 -0.02077 0.83145 D75 -1.13984 -0.00004 -0.00121 -0.00821 -0.00943 -1.14927 D76 -1.33010 0.00063 0.00121 0.00721 0.00844 -1.32165 D77 2.84283 -0.00023 0.00146 -0.01467 -0.01322 2.82961 D78 0.85077 0.00031 -0.00089 -0.00100 -0.00188 0.84889 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.085724 0.001800 NO RMS Displacement 0.025885 0.001200 NO Predicted change in Energy=-5.498541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000694 -0.001361 0.009855 2 6 0 0.007412 0.043041 1.550501 3 6 0 1.390864 -0.009289 2.235669 4 6 0 2.345876 -1.056066 1.646364 5 6 0 2.487111 -1.062835 0.112647 6 6 0 3.008789 0.212868 -0.577312 7 6 0 2.104472 1.462232 -0.491099 8 6 0 0.618843 1.183355 -0.756059 9 1 0 0.460132 1.001979 -1.819893 10 17 0 -0.342542 2.709964 -0.411520 11 1 0 2.448786 2.197302 -1.225647 12 1 0 2.211836 1.944996 0.480097 13 1 0 3.165896 -0.044697 -1.630133 14 1 0 3.991275 0.466989 -0.165964 15 16 0 0.843472 -1.532503 -0.583420 16 1 0 3.151428 -1.889841 -0.151284 17 1 0 2.031804 -2.055852 1.949046 18 17 0 4.000249 -0.851364 2.417498 19 1 0 1.249565 -0.237163 3.297059 20 1 0 1.868648 0.969836 2.206527 21 1 0 -0.511435 0.947242 1.885587 22 1 0 -0.593352 -0.807792 1.889060 23 1 0 -1.035152 -0.102556 -0.324357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541301 0.000000 3 C 2.624287 1.544711 0.000000 4 C 3.048023 2.585660 1.534624 0.000000 5 C 2.705469 3.072343 2.611310 1.540222 0.000000 6 C 3.072343 3.683027 3.252675 2.644690 1.541301 7 C 2.611310 3.252675 3.179602 3.311926 2.624287 8 C 1.540222 2.644690 3.311926 3.710700 3.048023 9 H 2.136761 3.533281 4.282114 4.450451 3.479483 10 Cl 2.765257 3.329335 4.172126 5.064134 4.745070 11 H 3.514788 4.278802 4.238979 4.340904 3.524343 12 H 2.983049 3.102045 2.752318 3.222502 3.042670 13 H 3.565101 4.483320 4.253988 3.525725 2.129468 14 H 4.021816 4.358572 3.571669 2.882980 2.163445 15 S 1.845710 2.781178 3.250705 2.730594 1.845710 16 H 3.676880 4.064104 3.511923 2.139073 1.093122 17 H 3.479483 2.943187 2.163649 1.090792 2.136761 18 Cl 4.745070 4.182630 2.747916 1.836709 2.765257 19 H 3.524343 2.161463 1.094733 2.144130 3.514788 20 H 3.042670 2.180256 1.089867 2.155414 2.983049 21 H 2.163445 1.095018 2.157834 3.497813 4.021816 22 H 2.129468 1.095196 2.166762 2.959662 3.565101 23 H 1.093122 2.150170 3.528171 4.027937 3.676880 6 7 8 9 10 6 C 0.000000 7 C 1.544711 0.000000 8 C 2.585660 1.534624 0.000000 9 H 2.943187 2.163649 1.090792 0.000000 10 Cl 4.182630 2.747916 1.836709 2.354785 0.000000 11 H 2.161463 1.094733 2.144130 2.395134 2.952479 12 H 2.180256 1.089867 2.155414 3.041004 2.811584 13 H 1.095196 2.166762 2.959662 2.907352 4.624101 14 H 1.095018 2.157834 3.497813 3.935818 4.886021 15 S 2.781178 3.250705 2.730594 2.845946 4.408480 16 H 2.150170 3.528171 4.027937 4.288350 5.782193 17 H 3.533281 4.282114 4.450451 5.101507 5.824327 18 Cl 3.329335 4.172126 5.064134 5.824327 6.288579 19 H 4.278802 4.238979 4.340904 5.323708 4.997390 20 H 3.102045 2.752318 3.222502 4.265795 3.843380 21 H 4.358572 3.571669 2.882980 3.831125 2.900416 22 H 4.483320 4.253988 3.525725 4.259276 4.210722 23 H 4.064104 3.511923 2.139073 2.385896 2.897857 11 12 13 14 15 11 H 0.000000 12 H 1.740508 0.000000 13 H 2.388392 3.053225 0.000000 14 H 2.548762 2.401730 1.756948 0.000000 15 S 4.111074 3.885420 2.950055 3.752452 0.000000 16 H 4.284006 3.998431 2.364691 2.502041 2.375098 17 H 5.323708 4.265795 4.259276 3.831125 2.845946 18 Cl 4.997390 3.843380 4.210722 2.900416 4.408480 19 H 5.274431 3.690942 5.290235 4.472732 4.111074 20 H 3.690942 2.012281 4.175176 3.222905 3.885420 21 H 4.472732 3.222905 5.183338 4.971308 3.752452 22 H 5.290235 4.175176 5.205668 5.183338 2.950055 23 H 4.270772 3.922060 4.399683 5.061071 2.375098 16 17 18 19 20 16 H 0.000000 17 H 2.385896 0.000000 18 Cl 2.897857 2.354785 0.000000 19 H 4.270772 2.395134 2.952479 0.000000 20 H 3.922060 3.041004 2.811584 1.740508 0.000000 21 H 5.061071 3.935818 4.886021 2.548762 2.401730 22 H 4.399683 2.907352 4.624101 2.388392 3.053225 23 H 4.555414 4.288350 5.782193 4.284006 3.998431 21 22 23 21 H 0.000000 22 H 1.756948 0.000000 23 H 2.502041 2.364691 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954099 -0.958951 0.828750 2 6 0 -0.000000 -1.841514 0.000266 3 6 0 -1.135828 -1.112368 -0.750982 4 6 0 -1.854876 -0.041915 0.080986 5 6 0 -0.954099 0.958951 0.828750 6 6 0 0.000000 1.841514 0.000266 7 6 0 1.135828 1.112368 -0.750982 8 6 0 1.854876 0.041915 0.080986 9 1 0 2.497431 0.518829 0.822272 10 17 0 3.021475 -0.870197 -1.005568 11 1 0 1.878263 1.851225 -1.069293 12 1 0 0.758526 0.661028 -1.668449 13 1 0 0.436813 2.565919 0.695885 14 1 0 -0.583358 2.416230 -0.726686 15 16 0 0.000000 0.000000 2.084439 16 1 0 -1.606489 1.614664 1.411281 17 1 0 -2.497431 -0.518829 0.822272 18 17 0 -3.021475 0.870197 -1.005568 19 1 0 -1.878263 -1.851225 -1.069293 20 1 0 -0.758526 -0.661028 -1.668449 21 1 0 0.583358 -2.416230 -0.726686 22 1 0 -0.436813 -2.565919 0.695885 23 1 0 1.606489 -1.614664 1.411281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1642127 0.4926857 0.4586234 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 968.3314344115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.65D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001984 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1630.67864313 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127154 0.001866575 0.000950697 2 6 0.000310414 -0.000621845 -0.001114644 3 6 0.000504440 -0.000905950 -0.000745767 4 6 -0.002863585 0.000230956 -0.002283697 5 6 0.001158452 0.001345286 0.001119057 6 6 -0.000928232 -0.000921665 0.000119991 7 6 -0.001106371 -0.000597870 -0.000223309 8 6 0.001650755 -0.003260998 0.000331109 9 1 -0.000456484 0.000146662 -0.000559532 10 17 -0.001079616 0.001909882 0.000392440 11 1 0.000257307 0.000203204 -0.000416841 12 1 -0.000020510 0.000225984 0.001880205 13 1 -0.000008561 -0.000119834 -0.000474171 14 1 0.000862210 0.000068117 0.000686729 15 16 -0.000231894 -0.000579346 -0.000373336 16 1 0.000527438 -0.000499242 -0.000350963 17 1 0.000254952 -0.000650155 0.000235075 18 17 0.001958993 0.000287086 0.001023308 19 1 -0.000238212 -0.000155499 0.000447583 20 1 0.000746820 0.001588572 -0.000710888 21 1 -0.000427376 0.001018241 0.000013331 22 1 -0.000209333 -0.000424535 0.000123375 23 1 -0.000788760 -0.000153625 -0.000069751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260998 RMS 0.000977748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225620 RMS 0.000531886 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal 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= -5.04D-04 DEPred=-5.50D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2374D-01 Trust test= 9.17D-01 RLast= 2.41D-01 DXMaxT set to 7.24D-01 ITU= 1 1 0 Eigenvalues --- 0.00437 0.00502 0.00557 0.00900 0.01723 Eigenvalues --- 0.02223 0.02960 0.03104 0.03602 0.03703 Eigenvalues --- 0.03929 0.04123 0.04446 0.04618 0.04713 Eigenvalues --- 0.05007 0.05053 0.05283 0.05776 0.05941 Eigenvalues --- 0.06870 0.07437 0.07927 0.08340 0.08343 Eigenvalues --- 0.08616 0.08688 0.08911 0.08931 0.09607 Eigenvalues --- 0.09750 0.10932 0.11704 0.13633 0.15324 Eigenvalues --- 0.15562 0.18118 0.19707 0.20168 0.22377 Eigenvalues --- 0.23234 0.24638 0.25661 0.26209 0.26443 Eigenvalues --- 0.27343 0.28279 0.28306 0.28383 0.28593 Eigenvalues --- 0.29990 0.31818 0.31844 0.31855 0.31942 Eigenvalues --- 0.32009 0.32083 0.32116 0.32203 0.32207 Eigenvalues --- 0.32210 0.32666 0.37612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.36108912D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04104 -0.04104 Iteration 1 RMS(Cart)= 0.01713368 RMS(Int)= 0.00014352 Iteration 2 RMS(Cart)= 0.00017081 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003249 ClnCor: largest displacement from symmetrization is 2.01D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91264 -0.00154 0.00022 -0.00361 -0.00337 2.90927 R2 2.91060 -0.00145 0.00007 -0.00521 -0.00515 2.90545 R3 3.48789 0.00088 0.00042 0.00839 0.00883 3.49671 R4 2.06570 0.00078 -0.00015 0.00023 0.00008 2.06578 R5 2.91908 0.00022 0.00020 0.00209 0.00230 2.92138 R6 2.06928 0.00105 -0.00027 0.00043 0.00016 2.06944 R7 2.06962 0.00048 -0.00014 -0.00038 -0.00052 2.06910 R8 2.90002 -0.00022 0.00000 -0.00142 -0.00146 2.89856 R9 2.06875 0.00050 -0.00013 -0.00030 -0.00043 2.06832 R10 2.05955 0.00177 -0.00032 0.00215 0.00183 2.06138 R11 2.91060 -0.00145 0.00007 -0.00521 -0.00515 2.90545 R12 2.06130 0.00059 -0.00022 -0.00080 -0.00102 2.06028 R13 3.47088 0.00223 0.00073 0.01476 0.01549 3.48637 R14 2.91264 -0.00154 0.00022 -0.00361 -0.00337 2.90927 R15 3.48789 0.00088 0.00042 0.00839 0.00883 3.49671 R16 2.06570 0.00078 -0.00015 0.00023 0.00008 2.06578 R17 2.91908 0.00022 0.00020 0.00209 0.00230 2.92138 R18 2.06962 0.00048 -0.00014 -0.00038 -0.00052 2.06910 R19 2.06928 0.00105 -0.00027 0.00043 0.00016 2.06944 R20 2.90002 -0.00022 0.00000 -0.00142 -0.00146 2.89856 R21 2.06875 0.00050 -0.00013 -0.00030 -0.00043 2.06832 R22 2.05955 0.00177 -0.00032 0.00215 0.00183 2.06138 R23 2.06130 0.00059 -0.00022 -0.00080 -0.00102 2.06028 R24 3.47088 0.00223 0.00073 0.01476 0.01549 3.48637 A1 2.06367 -0.00123 0.00054 -0.00544 -0.00491 2.05876 A2 1.92112 0.00041 0.00016 0.00204 0.00215 1.92328 A3 1.88852 0.00024 0.00016 0.00477 0.00493 1.89346 A4 1.87025 0.00028 -0.00074 -0.00755 -0.00833 1.86191 A5 1.87494 0.00047 0.00013 0.00666 0.00681 1.88175 A6 1.83135 -0.00005 -0.00035 0.00020 -0.00013 1.83122 A7 2.03342 -0.00031 0.00033 -0.00385 -0.00354 2.02988 A8 1.90456 -0.00029 -0.00041 -0.00622 -0.00663 1.89793 A9 1.85900 0.00030 -0.00000 0.00304 0.00303 1.86203 A10 1.89294 0.00030 -0.00022 -0.00144 -0.00171 1.89123 A11 1.90482 -0.00002 -0.00005 0.00370 0.00367 1.90849 A12 1.86188 0.00004 0.00038 0.00577 0.00616 1.86803 A13 1.99339 0.00044 0.00009 -0.00070 -0.00071 1.99267 A14 1.89811 -0.00039 -0.00002 -0.00072 -0.00074 1.89738 A15 1.92872 -0.00009 -0.00004 -0.00167 -0.00168 1.92704 A16 1.88667 -0.00012 -0.00014 -0.00015 -0.00024 1.88643 A17 1.90680 -0.00014 -0.00031 -0.00398 -0.00429 1.90252 A18 1.84368 0.00028 0.00046 0.00802 0.00847 1.85215 A19 2.02912 -0.00025 0.00021 -0.00464 -0.00459 2.02453 A20 1.91714 0.00025 0.00053 0.01134 0.01187 1.92901 A21 1.90000 -0.00006 -0.00034 -0.00525 -0.00555 1.89445 A22 1.87412 0.00027 0.00024 0.00615 0.00642 1.88054 A23 1.91343 -0.00005 -0.00023 -0.00311 -0.00336 1.91007 A24 1.81831 -0.00015 -0.00048 -0.00430 -0.00476 1.81355 A25 2.06367 -0.00123 0.00054 -0.00544 -0.00491 2.05876 A26 1.87025 0.00028 -0.00074 -0.00755 -0.00833 1.86191 A27 1.87494 0.00047 0.00013 0.00666 0.00681 1.88175 A28 1.92112 0.00041 0.00016 0.00204 0.00215 1.92328 A29 1.88852 0.00024 0.00016 0.00477 0.00493 1.89346 A30 1.83135 -0.00005 -0.00035 0.00020 -0.00013 1.83122 A31 2.03342 -0.00031 0.00033 -0.00385 -0.00354 2.02988 A32 1.85900 0.00030 -0.00000 0.00304 0.00303 1.86203 A33 1.90456 -0.00029 -0.00041 -0.00622 -0.00663 1.89793 A34 1.90482 -0.00002 -0.00005 0.00370 0.00367 1.90849 A35 1.89294 0.00030 -0.00022 -0.00144 -0.00171 1.89123 A36 1.86188 0.00004 0.00038 0.00577 0.00616 1.86803 A37 1.99339 0.00044 0.00009 -0.00070 -0.00071 1.99267 A38 1.89811 -0.00039 -0.00002 -0.00072 -0.00074 1.89738 A39 1.92872 -0.00009 -0.00004 -0.00167 -0.00168 1.92704 A40 1.88667 -0.00012 -0.00014 -0.00015 -0.00024 1.88643 A41 1.90680 -0.00014 -0.00031 -0.00398 -0.00429 1.90252 A42 1.84368 0.00028 0.00046 0.00802 0.00847 1.85215 A43 2.02912 -0.00025 0.00021 -0.00464 -0.00459 2.02453 A44 1.87412 0.00027 0.00024 0.00615 0.00642 1.88054 A45 1.91343 -0.00005 -0.00023 -0.00311 -0.00336 1.91007 A46 1.91714 0.00025 0.00053 0.01134 0.01187 1.92901 A47 1.90000 -0.00006 -0.00034 -0.00525 -0.00555 1.89445 A48 1.81831 -0.00015 -0.00048 -0.00430 -0.00476 1.81355 A49 1.64517 -0.00013 0.00012 0.00431 0.00436 1.64953 D1 -1.14730 0.00001 -0.00094 0.00747 0.00654 -1.14076 D2 1.00272 -0.00006 -0.00132 -0.00243 -0.00372 0.99900 D3 3.00653 0.00000 -0.00109 0.00284 0.00178 3.00831 D4 1.00916 -0.00021 -0.00139 -0.00551 -0.00693 1.00223 D5 -3.12401 -0.00028 -0.00178 -0.01541 -0.01719 -3.14119 D6 -1.12020 -0.00022 -0.00154 -0.01013 -0.01169 -1.13188 D7 3.00120 0.00007 -0.00164 -0.00159 -0.00322 2.99798 D8 -1.13197 -0.00000 -0.00202 -0.01149 -0.01348 -1.14545 D9 0.87184 0.00006 -0.00178 -0.00621 -0.00798 0.86386 D10 1.05252 -0.00014 -0.00087 -0.02459 -0.02541 1.02711 D11 -3.07626 0.00023 0.00016 -0.00800 -0.00783 -3.08408 D12 -1.11112 0.00016 -0.00038 -0.01136 -0.01173 -1.12285 D13 -1.12909 -0.00002 -0.00085 -0.01669 -0.01751 -1.14660 D14 1.02532 0.00035 0.00017 -0.00010 0.00007 1.02539 D15 2.99046 0.00029 -0.00037 -0.00347 -0.00383 2.98663 D16 -3.08913 -0.00031 -0.00016 -0.01648 -0.01659 -3.10573 D17 -0.93472 0.00006 0.00086 0.00011 0.00099 -0.93373 D18 1.03041 -0.00001 0.00032 -0.00325 -0.00291 1.02750 D19 -1.11336 0.00057 0.00025 0.00912 0.00941 -1.10395 D20 1.15197 -0.00051 0.00051 -0.00192 -0.00138 1.15059 D21 -3.14159 0.00012 0.00017 0.00247 0.00268 -3.13891 D22 -0.77372 -0.00038 0.00128 -0.01511 -0.01378 -0.78750 D23 -2.88248 -0.00024 0.00142 -0.01393 -0.01247 -2.89495 D24 1.38445 -0.00030 0.00090 -0.02223 -0.02131 1.36314 D25 -2.92974 -0.00000 0.00176 -0.00281 -0.00102 -2.93077 D26 1.24468 0.00013 0.00190 -0.00163 0.00029 1.24497 D27 -0.77158 0.00007 0.00139 -0.00993 -0.00855 -0.78012 D28 1.33141 -0.00021 0.00146 -0.01087 -0.00939 1.32202 D29 -0.77735 -0.00007 0.00161 -0.00969 -0.00808 -0.78543 D30 -2.79361 -0.00013 0.00109 -0.01800 -0.01691 -2.81052 D31 0.84827 0.00055 0.00011 0.02950 0.02964 0.87791 D32 -1.28366 0.00017 -0.00077 0.01553 0.01477 -1.26889 D33 3.01882 0.00025 -0.00031 0.01748 0.01719 3.03601 D34 2.96337 0.00026 0.00004 0.02802 0.02806 2.99143 D35 0.83145 -0.00012 -0.00085 0.01404 0.01319 0.84464 D36 -1.14927 -0.00004 -0.00039 0.01599 0.01562 -1.13365 D37 -1.32165 0.00045 0.00035 0.03533 0.03570 -1.28596 D38 2.82961 0.00008 -0.00054 0.02136 0.02082 2.85043 D39 0.84889 0.00015 -0.00008 0.02330 0.02325 0.87215 D40 1.05252 -0.00014 -0.00087 -0.02459 -0.02541 1.02711 D41 -1.12909 -0.00002 -0.00085 -0.01669 -0.01751 -1.14660 D42 -3.08913 -0.00031 -0.00016 -0.01648 -0.01659 -3.10573 D43 -3.07626 0.00023 0.00016 -0.00800 -0.00783 -3.08408 D44 1.02532 0.00035 0.00017 -0.00010 0.00007 1.02539 D45 -0.93472 0.00006 0.00086 0.00011 0.00099 -0.93373 D46 -1.11112 0.00016 -0.00038 -0.01136 -0.01173 -1.12285 D47 2.99046 0.00029 -0.00037 -0.00347 -0.00383 2.98663 D48 1.03041 -0.00001 0.00032 -0.00325 -0.00291 1.02750 D49 -1.14730 0.00001 -0.00094 0.00747 0.00654 -1.14076 D50 3.00653 0.00000 -0.00109 0.00284 0.00178 3.00831 D51 1.00272 -0.00006 -0.00132 -0.00243 -0.00372 0.99900 D52 1.00916 -0.00021 -0.00139 -0.00551 -0.00693 1.00223 D53 -1.12020 -0.00022 -0.00154 -0.01013 -0.01169 -1.13188 D54 -3.12401 -0.00028 -0.00178 -0.01541 -0.01719 -3.14119 D55 3.00120 0.00007 -0.00164 -0.00159 -0.00322 2.99798 D56 0.87184 0.00006 -0.00178 -0.00621 -0.00798 0.86386 D57 -1.13197 -0.00000 -0.00202 -0.01149 -0.01348 -1.14545 D58 1.15197 -0.00051 0.00051 -0.00192 -0.00138 1.15059 D59 -1.11336 0.00057 0.00025 0.00912 0.00941 -1.10395 D60 -3.14159 0.00012 0.00017 0.00247 0.00268 -3.13891 D61 -0.77372 -0.00038 0.00128 -0.01511 -0.01378 -0.78750 D62 -2.88248 -0.00024 0.00142 -0.01393 -0.01247 -2.89495 D63 1.38445 -0.00030 0.00090 -0.02223 -0.02131 1.36314 D64 1.33141 -0.00021 0.00146 -0.01087 -0.00939 1.32202 D65 -0.77735 -0.00007 0.00161 -0.00969 -0.00808 -0.78543 D66 -2.79361 -0.00013 0.00109 -0.01800 -0.01691 -2.81052 D67 -2.92974 -0.00000 0.00176 -0.00281 -0.00102 -2.93077 D68 1.24468 0.00013 0.00190 -0.00163 0.00029 1.24497 D69 -0.77158 0.00007 0.00139 -0.00993 -0.00855 -0.78012 D70 0.84827 0.00055 0.00011 0.02950 0.02964 0.87791 D71 -1.28366 0.00017 -0.00077 0.01553 0.01477 -1.26889 D72 3.01882 0.00025 -0.00031 0.01748 0.01719 3.03601 D73 2.96337 0.00026 0.00004 0.02802 0.02806 2.99143 D74 0.83145 -0.00012 -0.00085 0.01404 0.01319 0.84464 D75 -1.14927 -0.00004 -0.00039 0.01599 0.01562 -1.13365 D76 -1.32165 0.00045 0.00035 0.03533 0.03570 -1.28596 D77 2.82961 0.00008 -0.00054 0.02136 0.02082 2.85043 D78 0.84889 0.00015 -0.00008 0.02330 0.02325 0.87215 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.089110 0.001800 NO RMS Displacement 0.017155 0.001200 NO Predicted change in Energy=-1.705101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006956 -0.003612 0.009440 2 6 0 0.010509 0.050209 1.547917 3 6 0 1.402109 0.000274 2.219367 4 6 0 2.341849 -1.063846 1.638646 5 6 0 2.491926 -1.067668 0.108496 6 6 0 3.009118 0.214259 -0.569213 7 6 0 2.095035 1.457187 -0.471886 8 6 0 0.615570 1.172899 -0.760093 9 1 0 0.461173 0.992848 -1.824234 10 17 0 -0.352835 2.706993 -0.424792 11 1 0 2.443238 2.206215 -1.189980 12 1 0 2.182962 1.917907 0.512963 13 1 0 3.175186 -0.032284 -1.623009 14 1 0 3.984636 0.469202 -0.141877 15 16 0 0.841986 -1.536217 -0.585813 16 1 0 3.155383 -1.893802 -0.160447 17 1 0 2.024914 -2.061335 1.943970 18 17 0 4.002593 -0.868252 2.417973 19 1 0 1.270192 -0.208403 3.285668 20 1 0 1.888646 0.974750 2.159372 21 1 0 -0.497134 0.964169 1.873834 22 1 0 -0.592111 -0.793899 1.898888 23 1 0 -1.043316 -0.109109 -0.321969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539517 0.000000 3 C 2.620927 1.545927 0.000000 4 C 3.048819 2.585439 1.533851 0.000000 5 C 2.717800 3.078800 2.604606 1.537497 0.000000 6 C 3.078800 3.674344 3.225592 2.636938 1.539517 7 C 2.604606 3.225592 3.137767 3.297101 2.620927 8 C 1.537497 2.636938 3.297101 3.706348 3.048819 9 H 2.138794 3.530308 4.268638 4.445051 3.479243 10 Cl 2.766870 3.328979 4.171059 5.073295 4.756587 11 H 3.510754 4.250013 4.192108 4.324894 3.522317 12 H 2.956604 3.046141 2.683069 3.191122 3.028648 13 H 3.576554 4.480710 4.231869 3.520933 2.130018 14 H 4.022345 4.338738 3.530554 2.866924 2.157044 15 S 1.850380 2.785840 3.247088 2.724141 1.850380 16 H 3.688099 4.072827 3.510699 2.141822 1.093162 17 H 3.479243 2.945047 2.171166 1.090254 2.138794 18 Cl 4.756587 4.187756 2.748872 1.844906 2.766870 19 H 3.522317 2.161818 1.094508 2.143108 3.510754 20 H 3.028648 2.180838 1.090835 2.152306 2.956604 21 H 2.157044 1.095101 2.157687 3.496853 4.022345 22 H 2.130018 1.094920 2.170330 2.957824 3.576554 23 H 1.093162 2.152303 3.528521 4.026770 3.688099 6 7 8 9 10 6 C 0.000000 7 C 1.545927 0.000000 8 C 2.585439 1.533851 0.000000 9 H 2.945047 2.171166 1.090254 0.000000 10 Cl 4.187756 2.748872 1.844906 2.357825 0.000000 11 H 2.161818 1.094508 2.143108 2.408966 2.941821 12 H 2.180838 1.090835 2.152306 3.046766 2.816435 13 H 1.094920 2.170330 2.957824 2.908135 4.624531 14 H 1.095101 2.157687 3.496853 3.939457 4.888906 15 S 2.785840 3.247088 2.724141 2.841632 4.411162 16 H 2.152303 3.528521 4.026770 4.284823 5.791786 17 H 3.530308 4.268638 4.445051 5.096341 5.831096 18 Cl 3.328979 4.171059 5.073295 5.831096 6.311374 19 H 4.250013 4.192108 4.324894 5.311179 4.990116 20 H 3.046141 2.683069 3.191122 4.231681 3.834424 21 H 4.338738 3.530554 2.866924 3.820326 2.888242 22 H 4.480710 4.231869 3.520933 4.261868 4.208680 23 H 4.072827 3.510699 2.141822 2.394702 2.901339 11 12 13 14 15 11 H 0.000000 12 H 1.746677 0.000000 13 H 2.394606 3.057798 0.000000 14 H 2.547870 2.402830 1.760810 0.000000 15 S 4.115194 3.864776 2.963345 3.754336 0.000000 16 H 4.286867 3.991016 2.367431 2.504355 2.379204 17 H 5.311179 4.231681 4.261868 3.820326 2.841632 18 Cl 4.990116 3.834424 4.208680 2.888242 4.411162 19 H 5.218988 3.611403 5.268314 4.424412 4.115194 20 H 3.611403 1.920112 4.120159 3.153490 3.864776 21 H 4.424412 3.153490 5.167859 4.939064 3.754336 22 H 5.268314 4.120159 5.213094 5.167859 2.963345 23 H 4.274369 3.900612 4.415242 5.064305 2.379204 16 17 18 19 20 16 H 0.000000 17 H 2.394702 0.000000 18 Cl 2.901339 2.357825 0.000000 19 H 4.274369 2.408966 2.941821 0.000000 20 H 3.900612 3.046766 2.816435 1.746677 0.000000 21 H 5.064305 3.939457 4.888906 2.547870 2.402830 22 H 4.415242 2.908135 4.624531 2.394606 3.057798 23 H 4.565117 4.284823 5.791786 4.286867 3.991016 21 22 23 21 H 0.000000 22 H 1.760810 0.000000 23 H 2.504355 2.367431 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954362 -0.967369 0.828236 2 6 0 -0.000000 -1.837172 -0.010066 3 6 0 -1.127815 -1.090610 -0.758777 4 6 0 -1.852813 -0.036598 0.087471 5 6 0 -0.954362 0.967369 0.828236 6 6 0 0.000000 1.837172 -0.010066 7 6 0 1.127815 1.090610 -0.758777 8 6 0 1.852813 0.036598 0.087471 9 1 0 2.495439 0.515707 0.826484 10 17 0 3.030965 -0.878415 -0.998064 11 1 0 1.868115 1.821979 -1.097896 12 1 0 0.736817 0.615474 -1.659492 13 1 0 0.441516 2.568881 0.674416 14 1 0 -0.588274 2.398442 -0.743658 15 16 0 0.000000 0.000000 2.084141 16 1 0 -1.601031 1.626891 1.412919 17 1 0 -2.495439 -0.515707 0.826484 18 17 0 -3.030965 0.878415 -0.998064 19 1 0 -1.868115 -1.821979 -1.097896 20 1 0 -0.736817 -0.615474 -1.659492 21 1 0 0.588274 -2.398442 -0.743658 22 1 0 -0.441516 -2.568881 0.674416 23 1 0 1.601031 -1.626891 1.412919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1721835 0.4914015 0.4568854 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 968.3228896531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.62D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001048 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1630.67870328 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001624442 0.000037004 -0.000209416 2 6 0.001040624 0.000115963 -0.001279183 3 6 -0.000249941 -0.001797117 -0.000367500 4 6 0.000190404 0.001230117 -0.001223323 5 6 -0.001343822 0.000664074 0.000661198 6 6 -0.001188907 -0.000486424 0.001040455 7 6 -0.000834384 -0.000911877 -0.001378202 8 6 0.000072807 -0.000572528 0.001647080 9 1 0.000158808 0.000044983 -0.000746182 10 17 -0.000323123 0.000626356 -0.000014462 11 1 0.000425438 0.000464118 -0.000093840 12 1 0.000340821 0.000800254 -0.000279880 13 1 0.000143185 0.000184563 -0.000553193 14 1 0.001111422 0.000246098 -0.000070118 15 16 -0.000095179 -0.000237788 -0.000153233 16 1 0.000393281 -0.000441557 -0.000232526 17 1 -0.000347981 -0.000517598 0.000441624 18 17 0.000570935 -0.000007242 0.000413425 19 1 -0.000133808 0.000264468 0.000563348 20 1 0.000043480 0.000159856 0.000898585 21 1 -0.000783286 0.000573692 0.000598399 22 1 -0.000201420 -0.000330052 0.000459438 23 1 -0.000613797 -0.000109363 -0.000122492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797117 RMS 0.000687791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158795 RMS 0.000341591 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (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= -6.01D-05 DEPred=-1.71D-04 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.38D-01 DXMaxT set to 7.24D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00445 0.00516 0.00616 0.00901 0.01962 Eigenvalues --- 0.02237 0.02908 0.03604 0.03625 0.03710 Eigenvalues --- 0.04060 0.04092 0.04482 0.04627 0.04753 Eigenvalues --- 0.04988 0.05081 0.05302 0.05756 0.06005 Eigenvalues --- 0.07266 0.07510 0.07958 0.08342 0.08348 Eigenvalues --- 0.08586 0.08627 0.08864 0.08876 0.09657 Eigenvalues --- 0.09749 0.10746 0.11652 0.13492 0.15151 Eigenvalues --- 0.15177 0.17005 0.18705 0.20041 0.23247 Eigenvalues --- 0.23248 0.24773 0.25661 0.26177 0.26404 Eigenvalues --- 0.27352 0.28264 0.28381 0.28391 0.28585 Eigenvalues --- 0.30531 0.31818 0.31844 0.31926 0.31988 Eigenvalues --- 0.32009 0.32083 0.32164 0.32203 0.32208 Eigenvalues --- 0.32210 0.33190 0.35106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.48054674D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48451 0.61130 -0.09581 Iteration 1 RMS(Cart)= 0.00843062 RMS(Int)= 0.00004095 Iteration 2 RMS(Cart)= 0.00004666 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 ClnCor: largest displacement from symmetrization is 5.64D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90927 0.00035 0.00225 -0.00255 -0.00031 2.90896 R2 2.90545 0.00011 0.00283 -0.00307 -0.00023 2.90522 R3 3.49671 -0.00025 -0.00358 0.00196 -0.00164 3.49508 R4 2.06578 0.00063 -0.00039 0.00216 0.00177 2.06755 R5 2.92138 0.00002 -0.00072 0.00055 -0.00017 2.92121 R6 2.06944 0.00102 -0.00071 0.00338 0.00267 2.07211 R7 2.06910 0.00051 -0.00006 0.00147 0.00141 2.07051 R8 2.89856 -0.00033 0.00076 -0.00118 -0.00040 2.89815 R9 2.06832 0.00051 -0.00009 0.00149 0.00141 2.06972 R10 2.06138 0.00011 -0.00170 0.00322 0.00152 2.06290 R11 2.90545 0.00011 0.00283 -0.00307 -0.00023 2.90522 R12 2.06028 0.00070 0.00002 0.00192 0.00194 2.06222 R13 3.48637 0.00069 -0.00628 0.00676 0.00047 3.48684 R14 2.90927 0.00035 0.00225 -0.00255 -0.00031 2.90896 R15 3.49671 -0.00025 -0.00358 0.00196 -0.00164 3.49508 R16 2.06578 0.00063 -0.00039 0.00216 0.00177 2.06755 R17 2.92138 0.00002 -0.00072 0.00055 -0.00017 2.92121 R18 2.06910 0.00051 -0.00006 0.00147 0.00141 2.07051 R19 2.06944 0.00102 -0.00071 0.00338 0.00267 2.07211 R20 2.89856 -0.00033 0.00076 -0.00118 -0.00040 2.89815 R21 2.06832 0.00051 -0.00009 0.00149 0.00141 2.06972 R22 2.06138 0.00011 -0.00170 0.00322 0.00152 2.06290 R23 2.06028 0.00070 0.00002 0.00192 0.00194 2.06222 R24 3.48637 0.00069 -0.00628 0.00676 0.00047 3.48684 A1 2.05876 0.00116 0.00379 -0.00108 0.00270 2.06146 A2 1.92328 -0.00042 -0.00073 0.00020 -0.00052 1.92276 A3 1.89346 -0.00034 -0.00216 -0.00072 -0.00288 1.89057 A4 1.86191 -0.00022 0.00256 0.00038 0.00296 1.86487 A5 1.88175 -0.00031 -0.00320 0.00138 -0.00184 1.87991 A6 1.83122 0.00002 -0.00076 -0.00001 -0.00078 1.83044 A7 2.02988 0.00027 0.00260 -0.00004 0.00251 2.03239 A8 1.89793 0.00024 0.00246 0.00008 0.00256 1.90049 A9 1.86203 -0.00009 -0.00157 0.00036 -0.00120 1.86083 A10 1.89123 -0.00011 0.00037 0.00126 0.00165 1.89288 A11 1.90849 -0.00021 -0.00201 -0.00121 -0.00321 1.90528 A12 1.86803 -0.00012 -0.00230 -0.00053 -0.00283 1.86521 A13 1.99267 -0.00022 0.00057 0.00071 0.00131 1.99398 A14 1.89738 0.00013 0.00032 -0.00124 -0.00091 1.89646 A15 1.92704 0.00002 0.00077 -0.00015 0.00060 1.92764 A16 1.88643 0.00035 -0.00021 0.00135 0.00113 1.88756 A17 1.90252 0.00007 0.00149 0.00000 0.00149 1.90401 A18 1.85215 -0.00035 -0.00329 -0.00076 -0.00405 1.84811 A19 2.02453 0.00031 0.00286 -0.00001 0.00285 2.02738 A20 1.92901 -0.00024 -0.00489 0.00078 -0.00411 1.92490 A21 1.89445 -0.00022 0.00208 -0.00113 0.00094 1.89539 A22 1.88054 -0.00020 -0.00275 0.00121 -0.00156 1.87898 A23 1.91007 0.00033 0.00121 0.00059 0.00182 1.91189 A24 1.81355 -0.00000 0.00134 -0.00161 -0.00027 1.81328 A25 2.05876 0.00116 0.00379 -0.00108 0.00270 2.06146 A26 1.86191 -0.00022 0.00256 0.00038 0.00296 1.86487 A27 1.88175 -0.00031 -0.00320 0.00138 -0.00184 1.87991 A28 1.92328 -0.00042 -0.00073 0.00020 -0.00052 1.92276 A29 1.89346 -0.00034 -0.00216 -0.00072 -0.00288 1.89057 A30 1.83122 0.00002 -0.00076 -0.00001 -0.00078 1.83044 A31 2.02988 0.00027 0.00260 -0.00004 0.00251 2.03239 A32 1.86203 -0.00009 -0.00157 0.00036 -0.00120 1.86083 A33 1.89793 0.00024 0.00246 0.00008 0.00256 1.90049 A34 1.90849 -0.00021 -0.00201 -0.00121 -0.00321 1.90528 A35 1.89123 -0.00011 0.00037 0.00126 0.00165 1.89288 A36 1.86803 -0.00012 -0.00230 -0.00053 -0.00283 1.86521 A37 1.99267 -0.00022 0.00057 0.00071 0.00131 1.99398 A38 1.89738 0.00013 0.00032 -0.00124 -0.00091 1.89646 A39 1.92704 0.00002 0.00077 -0.00015 0.00060 1.92764 A40 1.88643 0.00035 -0.00021 0.00135 0.00113 1.88756 A41 1.90252 0.00007 0.00149 0.00000 0.00149 1.90401 A42 1.85215 -0.00035 -0.00329 -0.00076 -0.00405 1.84811 A43 2.02453 0.00031 0.00286 -0.00001 0.00285 2.02738 A44 1.88054 -0.00020 -0.00275 0.00121 -0.00156 1.87898 A45 1.91007 0.00033 0.00121 0.00059 0.00182 1.91189 A46 1.92901 -0.00024 -0.00489 0.00078 -0.00411 1.92490 A47 1.89445 -0.00022 0.00208 -0.00113 0.00094 1.89539 A48 1.81355 -0.00000 0.00134 -0.00161 -0.00027 1.81328 A49 1.64953 -0.00011 -0.00196 -0.00058 -0.00255 1.64698 D1 -1.14076 -0.00006 -0.00556 -0.00039 -0.00595 -1.14671 D2 0.99900 0.00018 -0.00117 0.00132 0.00014 0.99915 D3 3.00831 0.00011 -0.00346 0.00093 -0.00252 3.00579 D4 1.00223 0.00017 0.00032 -0.00054 -0.00021 1.00202 D5 -3.14119 0.00041 0.00471 0.00117 0.00588 -3.13531 D6 -1.13188 0.00033 0.00242 0.00078 0.00322 -1.12867 D7 2.99798 -0.00022 -0.00216 -0.00085 -0.00301 2.99496 D8 -1.14545 0.00002 0.00223 0.00086 0.00308 -1.14237 D9 0.86386 -0.00005 -0.00005 0.00047 0.00042 0.86428 D10 1.02711 0.00005 0.01108 -0.00030 0.01074 1.03785 D11 -3.08408 -0.00021 0.00440 0.00171 0.00608 -3.07800 D12 -1.12285 -0.00015 0.00515 0.00074 0.00586 -1.11698 D13 -1.14660 -0.00003 0.00704 -0.00010 0.00693 -1.13967 D14 1.02539 -0.00029 0.00036 0.00190 0.00227 1.02766 D15 2.98663 -0.00023 0.00111 0.00094 0.00205 2.98868 D16 -3.10573 0.00019 0.00818 -0.00089 0.00728 -3.09845 D17 -0.93373 -0.00007 0.00151 0.00111 0.00262 -0.93111 D18 1.02750 -0.00002 0.00225 0.00014 0.00240 1.02990 D19 -1.10395 -0.00052 -0.00426 0.00068 -0.00358 -1.10753 D20 1.15059 0.00050 0.00191 -0.00028 0.00162 1.15221 D21 -3.13891 0.00007 -0.00098 0.00144 0.00046 -3.13845 D22 -0.78750 0.00046 0.01009 0.00029 0.01038 -0.77712 D23 -2.89495 0.00007 0.00974 -0.00102 0.00873 -2.88622 D24 1.36314 0.00042 0.01309 0.00070 0.01379 1.37693 D25 -2.93077 0.00005 0.00464 -0.00080 0.00384 -2.92692 D26 1.24497 -0.00035 0.00430 -0.00211 0.00219 1.24716 D27 -0.78012 -0.00000 0.00764 -0.00039 0.00725 -0.77287 D28 1.32202 0.00036 0.00825 -0.00022 0.00804 1.33006 D29 -0.78543 -0.00003 0.00791 -0.00152 0.00639 -0.77904 D30 -2.81052 0.00032 0.01126 0.00019 0.01145 -2.79907 D31 0.87791 -0.00059 -0.01501 -0.00001 -0.01503 0.86287 D32 -1.26889 -0.00036 -0.00942 -0.00227 -0.01171 -1.28060 D33 3.03601 -0.00011 -0.00959 -0.00015 -0.00975 3.02626 D34 2.99143 -0.00032 -0.01438 -0.00015 -0.01453 2.97690 D35 0.84464 -0.00009 -0.00879 -0.00241 -0.01121 0.83343 D36 -1.13365 0.00016 -0.00895 -0.00029 -0.00925 -1.14290 D37 -1.28596 -0.00052 -0.01759 -0.00033 -0.01792 -1.30388 D38 2.85043 -0.00028 -0.01200 -0.00259 -0.01460 2.83583 D39 0.87215 -0.00003 -0.01217 -0.00047 -0.01264 0.85951 D40 1.02711 0.00005 0.01108 -0.00030 0.01074 1.03785 D41 -1.14660 -0.00003 0.00704 -0.00010 0.00693 -1.13967 D42 -3.10573 0.00019 0.00818 -0.00089 0.00728 -3.09845 D43 -3.08408 -0.00021 0.00440 0.00171 0.00608 -3.07800 D44 1.02539 -0.00029 0.00036 0.00190 0.00227 1.02766 D45 -0.93373 -0.00007 0.00151 0.00111 0.00262 -0.93111 D46 -1.12285 -0.00015 0.00515 0.00074 0.00586 -1.11698 D47 2.98663 -0.00023 0.00111 0.00094 0.00205 2.98868 D48 1.02750 -0.00002 0.00225 0.00014 0.00240 1.02990 D49 -1.14076 -0.00006 -0.00556 -0.00039 -0.00595 -1.14671 D50 3.00831 0.00011 -0.00346 0.00093 -0.00252 3.00579 D51 0.99900 0.00018 -0.00117 0.00132 0.00014 0.99915 D52 1.00223 0.00017 0.00032 -0.00054 -0.00021 1.00202 D53 -1.13188 0.00033 0.00242 0.00078 0.00322 -1.12867 D54 -3.14119 0.00041 0.00471 0.00117 0.00588 -3.13531 D55 2.99798 -0.00022 -0.00216 -0.00085 -0.00301 2.99496 D56 0.86386 -0.00005 -0.00005 0.00047 0.00042 0.86428 D57 -1.14545 0.00002 0.00223 0.00086 0.00308 -1.14237 D58 1.15059 0.00050 0.00191 -0.00028 0.00162 1.15221 D59 -1.10395 -0.00052 -0.00426 0.00068 -0.00358 -1.10753 D60 -3.13891 0.00007 -0.00098 0.00144 0.00046 -3.13845 D61 -0.78750 0.00046 0.01009 0.00029 0.01038 -0.77712 D62 -2.89495 0.00007 0.00974 -0.00102 0.00873 -2.88622 D63 1.36314 0.00042 0.01309 0.00070 0.01379 1.37693 D64 1.32202 0.00036 0.00825 -0.00022 0.00804 1.33006 D65 -0.78543 -0.00003 0.00791 -0.00152 0.00639 -0.77904 D66 -2.81052 0.00032 0.01126 0.00019 0.01145 -2.79907 D67 -2.93077 0.00005 0.00464 -0.00080 0.00384 -2.92692 D68 1.24497 -0.00035 0.00430 -0.00211 0.00219 1.24716 D69 -0.78012 -0.00000 0.00764 -0.00039 0.00725 -0.77287 D70 0.87791 -0.00059 -0.01501 -0.00001 -0.01503 0.86287 D71 -1.26889 -0.00036 -0.00942 -0.00227 -0.01171 -1.28060 D72 3.03601 -0.00011 -0.00959 -0.00015 -0.00975 3.02626 D73 2.99143 -0.00032 -0.01438 -0.00015 -0.01453 2.97690 D74 0.84464 -0.00009 -0.00879 -0.00241 -0.01121 0.83343 D75 -1.13365 0.00016 -0.00895 -0.00029 -0.00925 -1.14290 D76 -1.28596 -0.00052 -0.01759 -0.00033 -0.01792 -1.30388 D77 2.85043 -0.00028 -0.01200 -0.00259 -0.01460 2.83583 D78 0.87215 -0.00003 -0.01217 -0.00047 -0.01264 0.85951 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.046896 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-7.408433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003798 -0.001865 0.009961 2 6 0 0.009555 0.048629 1.548428 3 6 0 1.397366 -0.006530 2.227070 4 6 0 2.343523 -1.061709 1.641044 5 6 0 2.490468 -1.065166 0.110713 6 6 0 3.009243 0.213766 -0.571059 7 6 0 2.097879 1.459245 -0.482647 8 6 0 0.616108 1.176286 -0.758930 9 1 0 0.457207 0.997010 -1.823591 10 17 0 -0.349461 2.711493 -0.419195 11 1 0 2.445275 2.200051 -1.210724 12 1 0 2.194398 1.933710 0.495740 13 1 0 3.173716 -0.037512 -1.624763 14 1 0 3.988199 0.469299 -0.148339 15 16 0 0.842471 -1.535004 -0.585032 16 1 0 3.154849 -1.891873 -0.158000 17 1 0 2.030399 -2.061703 1.945772 18 17 0 4.004025 -0.860747 2.420113 19 1 0 1.258645 -0.225998 3.291102 20 1 0 1.881927 0.970731 2.184188 21 1 0 -0.502039 0.960719 1.878135 22 1 0 -0.594171 -0.797489 1.894959 23 1 0 -1.041109 -0.106859 -0.321723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539353 0.000000 3 C 2.622757 1.545839 0.000000 4 C 3.048543 2.586278 1.533637 0.000000 5 C 2.713324 3.076117 2.606636 1.537374 0.000000 6 C 3.076117 3.676632 3.236696 2.638829 1.539353 7 C 2.606636 3.236696 3.159395 3.305391 2.622757 8 C 1.537374 2.638829 3.305391 3.708431 3.048543 9 H 2.138268 3.531336 4.277715 4.449742 3.482564 10 Cl 2.768749 3.330357 4.176335 5.072850 4.754909 11 H 3.512331 4.263130 4.217291 4.333822 3.522766 12 H 2.968922 3.071681 2.719797 3.210373 3.037954 13 H 3.573540 4.482017 4.241815 3.521888 2.129502 14 H 4.022822 4.345755 3.547026 2.872427 2.159835 15 S 1.849514 2.784473 3.248393 2.726275 1.849514 16 H 3.684751 4.070665 3.511669 2.141023 1.094099 17 H 3.482564 2.948762 2.168778 1.091281 2.138268 18 Cl 4.754909 4.188388 2.749841 1.845157 2.768749 19 H 3.522766 2.161610 1.095251 2.144310 3.512331 20 H 3.037954 2.181798 1.091639 2.153808 2.968922 21 H 2.159835 1.096514 2.159876 3.499093 4.022822 22 H 2.129502 1.095666 2.168441 2.960461 3.573540 23 H 1.094099 2.150706 3.528820 4.027396 3.684751 6 7 8 9 10 6 C 0.000000 7 C 1.545839 0.000000 8 C 2.586278 1.533637 0.000000 9 H 2.948762 2.168778 1.091281 0.000000 10 Cl 4.188388 2.749841 1.845157 2.358494 0.000000 11 H 2.161610 1.095251 2.144310 2.403192 2.949346 12 H 2.181798 1.091639 2.153808 3.045413 2.813054 13 H 1.095666 2.168441 2.960461 2.913621 4.628520 14 H 1.096514 2.159876 3.499093 3.943711 4.890408 15 S 2.784473 3.248393 2.726275 2.844917 4.413722 16 H 2.150706 3.528820 4.027396 4.289185 5.791320 17 H 3.531336 4.277715 4.449742 5.102818 5.834399 18 Cl 3.330357 4.176335 5.072850 5.834399 6.306776 19 H 4.263130 4.217291 4.333822 5.319600 4.998116 20 H 3.071681 2.719797 3.210373 4.253565 3.845381 21 H 4.345755 3.547026 2.872427 3.824167 2.892442 22 H 4.482017 4.241815 3.521888 4.260662 4.210481 23 H 4.070665 3.511669 2.141023 2.391461 2.903616 11 12 13 14 15 11 H 0.000000 12 H 1.745250 0.000000 13 H 2.389298 3.056357 0.000000 14 H 2.550447 2.403552 1.760701 0.000000 15 S 4.112312 3.876565 2.959430 3.755467 0.000000 16 H 4.284340 3.998116 2.364404 2.503936 2.378403 17 H 5.319600 4.253565 4.260662 3.824167 2.844917 18 Cl 4.998116 3.845381 4.210481 2.892442 4.413722 19 H 5.249786 3.654316 5.279087 4.445634 4.112312 20 H 3.654316 1.968711 4.146491 3.182531 3.876565 21 H 4.445634 3.182531 5.174740 4.950791 3.755467 22 H 5.279087 4.146491 5.211812 5.174740 2.959430 23 H 4.273995 3.911608 4.412196 5.065171 2.378403 16 17 18 19 20 16 H 0.000000 17 H 2.391461 0.000000 18 Cl 2.903616 2.358494 0.000000 19 H 4.273995 2.403192 2.949346 0.000000 20 H 3.911608 3.045413 2.813054 1.745250 0.000000 21 H 5.065171 3.943711 4.890408 2.550447 2.403552 22 H 4.412196 2.913621 4.628520 2.389298 3.056357 23 H 4.562799 4.289185 5.791320 4.284340 3.998116 21 22 23 21 H 0.000000 22 H 1.760701 0.000000 23 H 2.503936 2.364404 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953990 -0.964591 0.828138 2 6 0 0.000000 -1.838316 -0.006197 3 6 0 -1.134039 -1.099727 -0.753230 4 6 0 -1.853839 -0.037342 0.086572 5 6 0 -0.953990 0.964591 0.828138 6 6 0 -0.000000 1.838316 -0.006197 7 6 0 1.134039 1.099727 -0.753230 8 6 0 1.853839 0.037342 0.086572 9 1 0 2.499223 0.513396 0.826671 10 17 0 3.028882 -0.877341 -1.003031 11 1 0 1.875795 1.836153 -1.080417 12 1 0 0.751500 0.635770 -1.664320 13 1 0 0.439047 2.568654 0.682518 14 1 0 -0.586892 2.404816 -0.738986 15 16 0 0.000000 -0.000000 2.085187 16 1 0 -1.601888 1.624419 1.412865 17 1 0 -2.499223 -0.513396 0.826671 18 17 0 -3.028882 0.877341 -1.003031 19 1 0 -1.875795 -1.836153 -1.080417 20 1 0 -0.751500 -0.635770 -1.664320 21 1 0 0.586892 -2.404816 -0.738986 22 1 0 -0.439047 -2.568654 0.682518 23 1 0 1.601888 -1.624419 1.412865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1679921 0.4913144 0.4569637 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8629644120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.64D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000153 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1630.67877684 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231771 0.000270325 -0.000088971 2 6 0.000258409 -0.000048967 -0.000414936 3 6 0.000090366 -0.000383319 -0.000187530 4 6 -0.000502275 0.000193481 -0.000651377 5 6 -0.000076407 0.000117826 0.000339099 6 6 -0.000366600 -0.000221329 0.000240755 7 6 -0.000328164 -0.000210779 -0.000195313 8 6 0.000285145 -0.000735941 0.000301810 9 1 0.000003875 0.000113797 -0.000106428 10 17 -0.000199887 0.000313752 0.000023815 11 1 0.000107049 0.000114856 0.000078590 12 1 0.000094233 0.000147536 0.000091004 13 1 0.000082158 0.000074909 -0.000115574 14 1 0.000130602 0.000040245 -0.000108274 15 16 0.000012577 0.000031421 0.000020248 16 1 0.000076764 -0.000041481 -0.000024352 17 1 0.000019887 -0.000054431 0.000144684 18 17 0.000326455 0.000002458 0.000179953 19 1 -0.000001183 0.000149633 0.000091850 20 1 0.000029697 0.000162082 0.000108517 21 1 -0.000119044 -0.000011367 0.000126884 22 1 -0.000065229 -0.000032614 0.000142829 23 1 -0.000090203 0.000007907 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735941 RMS 0.000213897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368895 RMS 0.000078121 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-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= -7.36D-05 DEPred=-7.41D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.2172D+00 2.2583D-01 Trust test= 9.93D-01 RLast= 7.53D-02 DXMaxT set to 7.24D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00440 0.00560 0.00660 0.00900 0.01968 Eigenvalues --- 0.02227 0.02938 0.03613 0.03661 0.03698 Eigenvalues --- 0.04098 0.04130 0.04570 0.04622 0.04723 Eigenvalues --- 0.04988 0.05068 0.05291 0.05767 0.05970 Eigenvalues --- 0.07173 0.07478 0.07948 0.08358 0.08361 Eigenvalues --- 0.08609 0.08641 0.08894 0.08911 0.09363 Eigenvalues --- 0.09767 0.10895 0.11684 0.13588 0.15247 Eigenvalues --- 0.15580 0.17646 0.18795 0.20112 0.23238 Eigenvalues --- 0.23574 0.24154 0.25661 0.26189 0.26424 Eigenvalues --- 0.27311 0.28260 0.28309 0.28382 0.28590 Eigenvalues --- 0.30536 0.31818 0.31844 0.31863 0.31963 Eigenvalues --- 0.32009 0.32083 0.32095 0.32203 0.32210 Eigenvalues --- 0.32227 0.32327 0.35092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.29274059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30635 -0.13486 -0.24695 0.07545 Iteration 1 RMS(Cart)= 0.00141066 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 ClnCor: largest displacement from symmetrization is 7.65D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90896 -0.00014 -0.00108 0.00048 -0.00059 2.90836 R2 2.90522 -0.00032 -0.00109 -0.00027 -0.00136 2.90385 R3 3.49508 -0.00008 0.00025 -0.00005 0.00021 3.49528 R4 2.06755 0.00008 0.00083 -0.00061 0.00022 2.06777 R5 2.92121 -0.00003 -0.00002 -0.00022 -0.00024 2.92097 R6 2.07211 0.00009 0.00134 -0.00113 0.00021 2.07232 R7 2.07051 0.00011 0.00060 -0.00028 0.00032 2.07083 R8 2.89815 -0.00016 -0.00038 -0.00054 -0.00093 2.89723 R9 2.06972 0.00006 0.00060 -0.00046 0.00014 2.06986 R10 2.06290 0.00015 0.00137 -0.00102 0.00035 2.06325 R11 2.90522 -0.00032 -0.00109 -0.00027 -0.00136 2.90385 R12 2.06222 0.00009 0.00082 -0.00062 0.00020 2.06242 R13 3.48684 0.00037 0.00146 0.00105 0.00251 3.48935 R14 2.90896 -0.00014 -0.00108 0.00048 -0.00059 2.90836 R15 3.49508 -0.00008 0.00025 -0.00005 0.00021 3.49528 R16 2.06755 0.00008 0.00083 -0.00061 0.00022 2.06777 R17 2.92121 -0.00003 -0.00002 -0.00022 -0.00024 2.92097 R18 2.07051 0.00011 0.00060 -0.00028 0.00032 2.07083 R19 2.07211 0.00009 0.00134 -0.00113 0.00021 2.07232 R20 2.89815 -0.00016 -0.00038 -0.00054 -0.00093 2.89723 R21 2.06972 0.00006 0.00060 -0.00046 0.00014 2.06986 R22 2.06290 0.00015 0.00137 -0.00102 0.00035 2.06325 R23 2.06222 0.00009 0.00082 -0.00062 0.00020 2.06242 R24 3.48684 0.00037 0.00146 0.00105 0.00251 3.48935 A1 2.06146 -0.00007 -0.00100 0.00097 -0.00003 2.06143 A2 1.92276 -0.00001 -0.00009 -0.00067 -0.00076 1.92199 A3 1.89057 0.00002 -0.00034 0.00037 0.00003 1.89060 A4 1.86487 0.00006 0.00084 -0.00053 0.00030 1.86518 A5 1.87991 0.00003 0.00036 0.00006 0.00043 1.88035 A6 1.83044 -0.00002 0.00039 -0.00033 0.00006 1.83051 A7 2.03239 -0.00001 -0.00045 0.00046 0.00004 2.03243 A8 1.90049 0.00003 0.00040 0.00045 0.00084 1.90132 A9 1.86083 0.00008 0.00016 0.00079 0.00094 1.86177 A10 1.89288 -0.00002 0.00062 -0.00053 0.00007 1.89295 A11 1.90528 -0.00003 -0.00026 -0.00041 -0.00068 1.90460 A12 1.86521 -0.00006 -0.00050 -0.00086 -0.00136 1.86385 A13 1.99398 -0.00004 0.00012 -0.00098 -0.00087 1.99311 A14 1.89646 0.00000 -0.00036 0.00039 0.00003 1.89649 A15 1.92764 -0.00001 -0.00003 0.00026 0.00024 1.92788 A16 1.88756 0.00006 0.00057 0.00058 0.00115 1.88871 A17 1.90401 0.00006 0.00028 0.00060 0.00089 1.90489 A18 1.84811 -0.00008 -0.00064 -0.00085 -0.00149 1.84662 A19 2.02738 0.00004 -0.00030 0.00083 0.00054 2.02792 A20 1.92490 -0.00005 -0.00019 -0.00007 -0.00026 1.92464 A21 1.89539 -0.00002 -0.00004 -0.00025 -0.00029 1.89510 A22 1.87898 0.00006 0.00018 0.00111 0.00130 1.88028 A23 1.91189 0.00000 0.00040 -0.00037 0.00001 1.91190 A24 1.81328 -0.00004 -0.00002 -0.00151 -0.00154 1.81175 A25 2.06146 -0.00007 -0.00100 0.00097 -0.00003 2.06143 A26 1.86487 0.00006 0.00084 -0.00053 0.00030 1.86518 A27 1.87991 0.00003 0.00036 0.00006 0.00043 1.88035 A28 1.92276 -0.00001 -0.00009 -0.00067 -0.00076 1.92199 A29 1.89057 0.00002 -0.00034 0.00037 0.00003 1.89060 A30 1.83044 -0.00002 0.00039 -0.00033 0.00006 1.83051 A31 2.03239 -0.00001 -0.00045 0.00046 0.00004 2.03243 A32 1.86083 0.00008 0.00016 0.00079 0.00094 1.86177 A33 1.90049 0.00003 0.00040 0.00045 0.00084 1.90132 A34 1.90528 -0.00003 -0.00026 -0.00041 -0.00068 1.90460 A35 1.89288 -0.00002 0.00062 -0.00053 0.00007 1.89295 A36 1.86521 -0.00006 -0.00050 -0.00086 -0.00136 1.86385 A37 1.99398 -0.00004 0.00012 -0.00098 -0.00087 1.99311 A38 1.89646 0.00000 -0.00036 0.00039 0.00003 1.89649 A39 1.92764 -0.00001 -0.00003 0.00026 0.00024 1.92788 A40 1.88756 0.00006 0.00057 0.00058 0.00115 1.88871 A41 1.90401 0.00006 0.00028 0.00060 0.00089 1.90489 A42 1.84811 -0.00008 -0.00064 -0.00085 -0.00149 1.84662 A43 2.02738 0.00004 -0.00030 0.00083 0.00054 2.02792 A44 1.87898 0.00006 0.00018 0.00111 0.00130 1.88028 A45 1.91189 0.00000 0.00040 -0.00037 0.00001 1.91190 A46 1.92490 -0.00005 -0.00019 -0.00007 -0.00026 1.92464 A47 1.89539 -0.00002 -0.00004 -0.00025 -0.00029 1.89510 A48 1.81328 -0.00004 -0.00002 -0.00151 -0.00154 1.81175 A49 1.64698 -0.00004 -0.00026 0.00001 -0.00023 1.64675 D1 -1.14671 0.00003 0.00102 0.00126 0.00228 -1.14442 D2 0.99915 0.00002 0.00184 0.00126 0.00309 1.00224 D3 3.00579 0.00001 0.00153 0.00088 0.00241 3.00820 D4 1.00202 0.00005 0.00131 0.00070 0.00200 1.00402 D5 -3.13531 0.00004 0.00212 0.00069 0.00282 -3.13250 D6 -1.12867 0.00003 0.00182 0.00032 0.00213 -1.12654 D7 2.99496 0.00002 0.00153 0.00016 0.00169 2.99666 D8 -1.14237 0.00002 0.00235 0.00015 0.00250 -1.13986 D9 0.86428 0.00000 0.00204 -0.00022 0.00182 0.86610 D10 1.03785 -0.00002 0.00053 -0.00114 -0.00060 1.03726 D11 -3.07800 -0.00001 0.00023 0.00026 0.00050 -3.07750 D12 -1.11698 -0.00003 0.00049 -0.00112 -0.00062 -1.11760 D13 -1.13967 -0.00001 0.00069 -0.00049 0.00020 -1.13947 D14 1.02766 0.00000 0.00039 0.00091 0.00130 1.02896 D15 2.98868 -0.00001 0.00065 -0.00047 0.00018 2.98886 D16 -3.09845 -0.00002 -0.00032 0.00011 -0.00021 -3.09866 D17 -0.93111 -0.00001 -0.00062 0.00150 0.00089 -0.93023 D18 1.02990 -0.00002 -0.00036 0.00012 -0.00024 1.02966 D19 -1.10753 0.00003 0.00005 -0.00028 -0.00023 -1.10776 D20 1.15221 -0.00003 -0.00069 0.00010 -0.00058 1.15163 D21 -3.13845 0.00002 0.00028 -0.00021 0.00006 -3.13838 D22 -0.77712 -0.00003 -0.00153 -0.00044 -0.00198 -0.77910 D23 -2.88622 -0.00009 -0.00208 -0.00082 -0.00290 -2.88912 D24 1.37693 0.00001 -0.00109 -0.00017 -0.00126 1.37568 D25 -2.92692 -0.00005 -0.00224 -0.00094 -0.00318 -2.93010 D26 1.24716 -0.00011 -0.00278 -0.00132 -0.00410 1.24306 D27 -0.77287 -0.00001 -0.00179 -0.00067 -0.00246 -0.77533 D28 1.33006 0.00005 -0.00184 0.00060 -0.00124 1.32882 D29 -0.77904 -0.00001 -0.00238 0.00022 -0.00216 -0.78120 D30 -2.79907 0.00009 -0.00139 0.00087 -0.00052 -2.79959 D31 0.86287 0.00001 0.00027 0.00042 0.00069 0.86356 D32 -1.28060 -0.00006 0.00037 -0.00164 -0.00126 -1.28186 D33 3.02626 0.00002 0.00053 0.00033 0.00086 3.02712 D34 2.97690 0.00003 0.00029 0.00070 0.00099 2.97789 D35 0.83343 -0.00004 0.00040 -0.00136 -0.00096 0.83247 D36 -1.14290 0.00004 0.00056 0.00061 0.00116 -1.14173 D37 -1.30388 0.00000 -0.00001 0.00032 0.00031 -1.30357 D38 2.83583 -0.00007 0.00010 -0.00174 -0.00164 2.83419 D39 0.85951 0.00002 0.00026 0.00023 0.00048 0.85999 D40 1.03785 -0.00002 0.00053 -0.00114 -0.00060 1.03726 D41 -1.13967 -0.00001 0.00069 -0.00049 0.00020 -1.13947 D42 -3.09845 -0.00002 -0.00032 0.00011 -0.00021 -3.09866 D43 -3.07800 -0.00001 0.00023 0.00026 0.00050 -3.07750 D44 1.02766 0.00000 0.00039 0.00091 0.00130 1.02896 D45 -0.93111 -0.00001 -0.00062 0.00150 0.00089 -0.93023 D46 -1.11698 -0.00003 0.00049 -0.00112 -0.00062 -1.11760 D47 2.98868 -0.00001 0.00065 -0.00047 0.00018 2.98886 D48 1.02990 -0.00002 -0.00036 0.00012 -0.00024 1.02966 D49 -1.14671 0.00003 0.00102 0.00126 0.00228 -1.14442 D50 3.00579 0.00001 0.00153 0.00088 0.00241 3.00820 D51 0.99915 0.00002 0.00184 0.00126 0.00309 1.00224 D52 1.00202 0.00005 0.00131 0.00070 0.00200 1.00402 D53 -1.12867 0.00003 0.00182 0.00032 0.00213 -1.12654 D54 -3.13531 0.00004 0.00212 0.00069 0.00282 -3.13250 D55 2.99496 0.00002 0.00153 0.00016 0.00169 2.99666 D56 0.86428 0.00000 0.00204 -0.00022 0.00182 0.86610 D57 -1.14237 0.00002 0.00235 0.00015 0.00250 -1.13986 D58 1.15221 -0.00003 -0.00069 0.00010 -0.00058 1.15163 D59 -1.10753 0.00003 0.00005 -0.00028 -0.00023 -1.10776 D60 -3.13845 0.00002 0.00028 -0.00021 0.00006 -3.13838 D61 -0.77712 -0.00003 -0.00153 -0.00044 -0.00198 -0.77910 D62 -2.88622 -0.00009 -0.00208 -0.00082 -0.00290 -2.88912 D63 1.37693 0.00001 -0.00109 -0.00017 -0.00126 1.37568 D64 1.33006 0.00005 -0.00184 0.00060 -0.00124 1.32882 D65 -0.77904 -0.00001 -0.00238 0.00022 -0.00216 -0.78120 D66 -2.79907 0.00009 -0.00139 0.00087 -0.00052 -2.79959 D67 -2.92692 -0.00005 -0.00224 -0.00094 -0.00318 -2.93010 D68 1.24716 -0.00011 -0.00278 -0.00132 -0.00410 1.24306 D69 -0.77287 -0.00001 -0.00179 -0.00067 -0.00246 -0.77533 D70 0.86287 0.00001 0.00027 0.00042 0.00069 0.86356 D71 -1.28060 -0.00006 0.00037 -0.00164 -0.00126 -1.28186 D72 3.02626 0.00002 0.00053 0.00033 0.00086 3.02712 D73 2.97690 0.00003 0.00029 0.00070 0.00099 2.97789 D74 0.83343 -0.00004 0.00040 -0.00136 -0.00096 0.83247 D75 -1.14290 0.00004 0.00056 0.00061 0.00116 -1.14173 D76 -1.30388 0.00000 -0.00001 0.00032 0.00031 -1.30357 D77 2.83583 -0.00007 0.00010 -0.00174 -0.00164 2.83419 D78 0.85951 0.00002 0.00026 0.00023 0.00048 0.85999 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.005900 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-3.501495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003684 -0.001825 0.009350 2 6 0 0.009534 0.047628 1.547538 3 6 0 1.397265 -0.005774 2.226195 4 6 0 2.342948 -1.060930 1.640645 5 6 0 2.490198 -1.065598 0.111072 6 6 0 3.008459 0.212759 -0.571464 7 6 0 2.098057 1.458682 -0.481648 8 6 0 0.616832 1.175878 -0.758292 9 1 0 0.458135 0.998900 -1.823474 10 17 0 -0.349043 2.712415 -0.418224 11 1 0 2.446529 2.200490 -1.208299 12 1 0 2.195338 1.932682 0.497099 13 1 0 3.171281 -0.037694 -1.625799 14 1 0 3.988768 0.468051 -0.151461 15 16 0 0.842318 -1.535387 -0.585278 16 1 0 3.154727 -1.892448 -0.157304 17 1 0 2.030659 -2.060626 1.947567 18 17 0 4.004478 -0.859492 2.420545 19 1 0 1.258663 -0.223259 3.290724 20 1 0 1.881100 0.972043 2.183013 21 1 0 -0.504149 0.958118 1.878777 22 1 0 -0.592663 -0.799623 1.894503 23 1 0 -1.041076 -0.106507 -0.322562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539040 0.000000 3 C 2.622418 1.545711 0.000000 4 C 3.047869 2.585031 1.533147 0.000000 5 C 2.713191 3.075126 2.606046 1.536652 0.000000 6 C 3.075126 3.675730 3.235830 2.637918 1.539040 7 C 2.606046 3.235830 3.157238 3.303413 2.622418 8 C 1.536652 2.637918 3.303413 3.706438 3.047869 9 H 2.138684 3.531273 4.276816 4.449218 3.483375 10 Cl 2.769330 3.330749 4.175056 5.071872 4.755504 11 H 3.512321 4.262440 4.214772 4.331751 3.522779 12 H 2.969161 3.071578 2.717408 3.207990 3.037374 13 H 3.571470 4.480401 4.240991 3.521761 2.130066 14 H 4.023223 4.347144 3.548753 2.873700 2.160258 15 S 1.849625 2.783590 3.248394 2.726121 1.849625 16 H 3.684805 4.069720 3.511307 2.140801 1.094215 17 H 3.483375 2.947830 2.168235 1.091384 2.138684 18 Cl 4.755504 4.188625 2.750303 1.846484 2.769330 19 H 3.522779 2.161574 1.095324 2.144791 3.512321 20 H 3.037374 2.182001 1.091827 2.154168 2.969161 21 H 2.160258 1.096623 2.159899 3.498460 4.023223 22 H 2.130066 1.095837 2.167955 2.958130 3.571470 23 H 1.094215 2.150538 3.528713 4.026999 3.684805 6 7 8 9 10 6 C 0.000000 7 C 1.545711 0.000000 8 C 2.585031 1.533147 0.000000 9 H 2.947830 2.168235 1.091384 0.000000 10 Cl 4.188625 2.750303 1.846484 2.358473 0.000000 11 H 2.161574 1.095324 2.144791 2.403324 2.949831 12 H 2.182001 1.091827 2.154168 3.045469 2.814191 13 H 1.095837 2.167955 2.958130 2.911145 4.627527 14 H 1.096623 2.159899 3.498460 3.942436 4.891312 15 S 2.783590 3.248394 2.726121 2.846636 4.414868 16 H 2.150538 3.528713 4.026999 4.290410 5.792170 17 H 3.531273 4.276816 4.449218 5.104339 5.834541 18 Cl 3.330749 4.175056 5.071872 5.834541 6.306367 19 H 4.262440 4.214772 4.331751 5.318792 4.995918 20 H 3.071578 2.717408 3.207990 4.251763 3.843028 21 H 4.347144 3.548753 2.873700 3.825483 2.894448 22 H 4.480401 4.240991 3.521761 4.261715 4.212180 23 H 4.069720 3.511307 2.140801 2.392132 2.904200 11 12 13 14 15 11 H 0.000000 12 H 1.744477 0.000000 13 H 2.389359 3.056393 0.000000 14 H 2.548873 2.404614 1.760038 0.000000 15 S 4.113201 3.876816 2.958012 3.755278 0.000000 16 H 4.284655 3.997535 2.365769 2.503520 2.378632 17 H 5.318792 4.251763 4.261715 3.825483 2.846636 18 Cl 4.995918 3.843028 4.212180 2.894448 4.414868 19 H 5.246599 3.650998 5.278706 4.447474 4.113201 20 H 3.650998 1.965676 4.146225 3.185286 3.876816 21 H 4.447474 3.185286 5.175179 4.954629 3.755278 22 H 5.278706 4.146225 5.209638 5.175179 2.958012 23 H 4.274360 3.912098 4.409888 5.065444 2.378632 16 17 18 19 20 16 H 0.000000 17 H 2.392132 0.000000 18 Cl 2.904200 2.358473 0.000000 19 H 4.274360 2.403324 2.949831 0.000000 20 H 3.912098 3.045469 2.814191 1.744477 0.000000 21 H 5.065444 3.942436 4.891312 2.548873 2.404614 22 H 4.409888 2.911145 4.627527 2.389359 3.056393 23 H 4.563075 4.290410 5.792170 4.284655 3.997535 21 22 23 21 H 0.000000 22 H 1.760038 0.000000 23 H 2.503520 2.365769 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954362 -0.964129 0.828611 2 6 0 0.000000 -1.837865 -0.004709 3 6 0 -1.132962 -1.099288 -0.753124 4 6 0 -1.852838 -0.037574 0.086566 5 6 0 -0.954362 0.964129 0.828611 6 6 0 -0.000000 1.837865 -0.004709 7 6 0 1.132962 1.099288 -0.753124 8 6 0 1.852838 0.037574 0.086566 9 1 0 2.499832 0.514209 0.825036 10 17 0 3.028632 -0.877471 -1.004170 11 1 0 1.873885 1.835825 -1.082184 12 1 0 0.749554 0.635719 -1.664270 13 1 0 0.440731 2.567263 0.684198 14 1 0 -0.585971 2.407016 -0.736343 15 16 0 -0.000000 0.000000 2.085894 16 1 0 -1.602643 1.623868 1.413231 17 1 0 -2.499832 -0.514209 0.825036 18 17 0 -3.028632 0.877471 -1.004170 19 1 0 -1.873885 -1.835825 -1.082184 20 1 0 -0.749554 -0.635719 -1.664270 21 1 0 0.585971 -2.407016 -0.736343 22 1 0 -0.440731 -2.567263 0.684198 23 1 0 1.602643 -1.623868 1.413231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1675286 0.4914629 0.4569403 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8691218772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.63D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1630.67878141 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013295 0.000027370 -0.000027046 2 6 0.000030574 -0.000001375 -0.000027550 3 6 0.000037726 -0.000032790 -0.000029363 4 6 -0.000116591 0.000023265 -0.000073990 5 6 -0.000005539 -0.000007995 0.000039532 6 6 -0.000034075 -0.000007373 0.000021913 7 6 -0.000056329 -0.000013687 -0.000000586 8 6 0.000080472 -0.000113501 0.000015841 9 1 -0.000002014 -0.000004048 -0.000007859 10 17 -0.000068903 0.000060935 0.000032635 11 1 0.000003491 0.000014361 -0.000012855 12 1 0.000019746 0.000017044 0.000008080 13 1 -0.000000032 -0.000021567 -0.000012873 14 1 0.000037130 0.000008320 -0.000001327 15 16 0.000005660 0.000014140 0.000009112 16 1 0.000018330 0.000003977 0.000003602 17 1 -0.000003026 -0.000008543 -0.000000255 18 17 0.000096538 0.000008105 0.000011856 19 1 0.000000307 -0.000004872 0.000018969 20 1 -0.000004424 0.000021236 0.000016588 21 1 -0.000025785 0.000020023 0.000019592 22 1 -0.000015149 -0.000016359 -0.000011567 23 1 -0.000011402 0.000013332 0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116591 RMS 0.000033906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091619 RMS 0.000016874 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-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= -4.57D-06 DEPred=-3.50D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.2172D+00 5.0227D-02 Trust test= 1.30D+00 RLast= 1.67D-02 DXMaxT set to 7.24D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00440 0.00541 0.00659 0.00899 0.01961 Eigenvalues --- 0.02226 0.02890 0.03613 0.03642 0.03697 Eigenvalues --- 0.04076 0.04094 0.04595 0.04620 0.04682 Eigenvalues --- 0.04781 0.05066 0.05290 0.05767 0.05985 Eigenvalues --- 0.07217 0.07486 0.07948 0.08356 0.08364 Eigenvalues --- 0.08575 0.08605 0.08897 0.08985 0.09352 Eigenvalues --- 0.09776 0.10896 0.11686 0.13684 0.15251 Eigenvalues --- 0.15267 0.17135 0.18710 0.20106 0.23079 Eigenvalues --- 0.23239 0.23862 0.25661 0.26188 0.26419 Eigenvalues --- 0.27031 0.28282 0.28350 0.28382 0.28589 Eigenvalues --- 0.30394 0.31818 0.31844 0.31924 0.32009 Eigenvalues --- 0.32082 0.32083 0.32201 0.32203 0.32210 Eigenvalues --- 0.32275 0.33657 0.34601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.49962434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08927 -0.01539 -0.04774 -0.03319 0.00705 Iteration 1 RMS(Cart)= 0.00033651 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90836 -0.00001 -0.00020 0.00008 -0.00012 2.90824 R2 2.90385 -0.00006 -0.00029 -0.00003 -0.00031 2.90354 R3 3.49528 -0.00001 0.00006 -0.00002 0.00004 3.49532 R4 2.06777 0.00001 0.00018 -0.00015 0.00003 2.06779 R5 2.92097 0.00002 -0.00001 0.00006 0.00005 2.92102 R6 2.07232 0.00004 0.00027 -0.00016 0.00011 2.07243 R7 2.07083 0.00002 0.00014 -0.00008 0.00006 2.07090 R8 2.89723 -0.00002 -0.00015 0.00002 -0.00013 2.89710 R9 2.06986 0.00002 0.00013 -0.00007 0.00006 2.06992 R10 2.06325 0.00002 0.00025 -0.00018 0.00007 2.06332 R11 2.90385 -0.00006 -0.00029 -0.00003 -0.00031 2.90354 R12 2.06242 0.00001 0.00017 -0.00015 0.00002 2.06244 R13 3.48935 0.00009 0.00054 0.00011 0.00065 3.49000 R14 2.90836 -0.00001 -0.00020 0.00008 -0.00012 2.90824 R15 3.49528 -0.00001 0.00006 -0.00002 0.00004 3.49532 R16 2.06777 0.00001 0.00018 -0.00015 0.00003 2.06779 R17 2.92097 0.00002 -0.00001 0.00006 0.00005 2.92102 R18 2.07083 0.00002 0.00014 -0.00008 0.00006 2.07090 R19 2.07232 0.00004 0.00027 -0.00016 0.00011 2.07243 R20 2.89723 -0.00002 -0.00015 0.00002 -0.00013 2.89710 R21 2.06986 0.00002 0.00013 -0.00007 0.00006 2.06992 R22 2.06325 0.00002 0.00025 -0.00018 0.00007 2.06332 R23 2.06242 0.00001 0.00017 -0.00015 0.00002 2.06244 R24 3.48935 0.00009 0.00054 0.00011 0.00065 3.49000 A1 2.06143 0.00001 -0.00002 0.00007 0.00004 2.06147 A2 1.92199 -0.00001 -0.00008 -0.00006 -0.00013 1.92186 A3 1.89060 -0.00001 -0.00011 0.00005 -0.00006 1.89054 A4 1.86518 -0.00000 0.00016 -0.00011 0.00005 1.86522 A5 1.88035 -0.00000 0.00006 -0.00006 -0.00001 1.88034 A6 1.83051 0.00001 0.00001 0.00012 0.00013 1.83063 A7 2.03243 -0.00001 0.00004 -0.00004 0.00001 2.03244 A8 1.90132 0.00001 0.00016 -0.00003 0.00013 1.90145 A9 1.86177 -0.00002 0.00007 -0.00023 -0.00016 1.86161 A10 1.89295 -0.00000 0.00012 -0.00003 0.00009 1.89304 A11 1.90460 0.00002 -0.00019 0.00022 0.00003 1.90463 A12 1.86385 -0.00000 -0.00023 0.00013 -0.00011 1.86374 A13 1.99311 -0.00001 -0.00002 -0.00008 -0.00010 1.99301 A14 1.89649 0.00001 -0.00008 0.00003 -0.00005 1.89644 A15 1.92788 -0.00001 0.00003 -0.00002 0.00001 1.92789 A16 1.88871 -0.00000 0.00020 -0.00019 0.00001 1.88873 A17 1.90489 0.00002 0.00013 0.00012 0.00025 1.90514 A18 1.84662 -0.00001 -0.00029 0.00017 -0.00013 1.84649 A19 2.02792 0.00002 0.00010 0.00012 0.00023 2.02814 A20 1.92464 -0.00001 -0.00011 0.00013 0.00002 1.92466 A21 1.89510 0.00002 -0.00004 0.00010 0.00005 1.89515 A22 1.88028 -0.00001 0.00013 -0.00004 0.00009 1.88036 A23 1.91190 -0.00004 0.00009 -0.00039 -0.00031 1.91160 A24 1.81175 0.00001 -0.00020 0.00008 -0.00012 1.81163 A25 2.06143 0.00001 -0.00002 0.00007 0.00004 2.06147 A26 1.86518 -0.00000 0.00016 -0.00011 0.00005 1.86522 A27 1.88035 -0.00000 0.00006 -0.00006 -0.00001 1.88034 A28 1.92199 -0.00001 -0.00008 -0.00006 -0.00013 1.92186 A29 1.89060 -0.00001 -0.00011 0.00005 -0.00006 1.89054 A30 1.83051 0.00001 0.00001 0.00012 0.00013 1.83063 A31 2.03243 -0.00001 0.00004 -0.00004 0.00001 2.03244 A32 1.86177 -0.00002 0.00007 -0.00023 -0.00016 1.86161 A33 1.90132 0.00001 0.00016 -0.00003 0.00013 1.90145 A34 1.90460 0.00002 -0.00019 0.00022 0.00003 1.90463 A35 1.89295 -0.00000 0.00012 -0.00003 0.00009 1.89304 A36 1.86385 -0.00000 -0.00023 0.00013 -0.00011 1.86374 A37 1.99311 -0.00001 -0.00002 -0.00008 -0.00010 1.99301 A38 1.89649 0.00001 -0.00008 0.00003 -0.00005 1.89644 A39 1.92788 -0.00001 0.00003 -0.00002 0.00001 1.92789 A40 1.88871 -0.00000 0.00020 -0.00019 0.00001 1.88873 A41 1.90489 0.00002 0.00013 0.00012 0.00025 1.90514 A42 1.84662 -0.00001 -0.00029 0.00017 -0.00013 1.84649 A43 2.02792 0.00002 0.00010 0.00012 0.00023 2.02814 A44 1.88028 -0.00001 0.00013 -0.00004 0.00009 1.88036 A45 1.91190 -0.00004 0.00009 -0.00039 -0.00031 1.91160 A46 1.92464 -0.00001 -0.00011 0.00013 0.00002 1.92466 A47 1.89510 0.00002 -0.00004 0.00010 0.00005 1.89515 A48 1.81175 0.00001 -0.00020 0.00008 -0.00012 1.81163 A49 1.64675 0.00000 -0.00012 0.00010 -0.00001 1.64674 D1 -1.14442 0.00001 0.00010 0.00021 0.00030 -1.14412 D2 1.00224 0.00001 0.00042 0.00011 0.00053 1.00277 D3 3.00820 0.00000 0.00026 0.00013 0.00039 3.00859 D4 1.00402 0.00001 0.00022 0.00007 0.00029 1.00431 D5 -3.13250 0.00001 0.00054 -0.00003 0.00051 -3.13199 D6 -1.12654 -0.00000 0.00039 -0.00002 0.00037 -1.12617 D7 2.99666 0.00001 0.00013 0.00021 0.00033 2.99699 D8 -1.13986 0.00001 0.00045 0.00011 0.00056 -1.13930 D9 0.86610 -0.00000 0.00029 0.00012 0.00042 0.86651 D10 1.03726 0.00000 0.00023 -0.00011 0.00012 1.03738 D11 -3.07750 -0.00000 0.00026 0.00011 0.00038 -3.07712 D12 -1.11760 -0.00001 0.00014 -0.00001 0.00013 -1.11747 D13 -1.13947 0.00000 0.00022 0.00001 0.00023 -1.13924 D14 1.02896 0.00000 0.00026 0.00023 0.00049 1.02945 D15 2.98886 -0.00001 0.00013 0.00011 0.00024 2.98909 D16 -3.09866 -0.00000 0.00011 -0.00005 0.00006 -3.09860 D17 -0.93023 -0.00000 0.00015 0.00017 0.00032 -0.92991 D18 1.02966 -0.00001 0.00002 0.00005 0.00007 1.02974 D19 -1.10776 -0.00001 -0.00008 -0.00004 -0.00012 -1.10788 D20 1.15163 -0.00000 -0.00006 -0.00007 -0.00013 1.15150 D21 -3.13838 -0.00000 0.00008 -0.00013 -0.00005 -3.13844 D22 -0.77910 0.00001 0.00001 -0.00010 -0.00009 -0.77919 D23 -2.88912 0.00001 -0.00018 0.00018 -0.00001 -2.88912 D24 1.37568 0.00001 0.00019 -0.00003 0.00017 1.37585 D25 -2.93010 -0.00000 -0.00033 -0.00001 -0.00034 -2.93044 D26 1.24306 -0.00000 -0.00052 0.00027 -0.00025 1.24281 D27 -0.77533 0.00001 -0.00015 0.00007 -0.00008 -0.77541 D28 1.32882 -0.00001 -0.00001 -0.00026 -0.00027 1.32855 D29 -0.78120 -0.00001 -0.00021 0.00002 -0.00019 -0.78139 D30 -2.79959 0.00000 0.00017 -0.00018 -0.00001 -2.79960 D31 0.86356 -0.00000 -0.00029 0.00012 -0.00017 0.86339 D32 -1.28186 -0.00000 -0.00046 -0.00002 -0.00047 -1.28233 D33 3.02712 -0.00002 -0.00014 -0.00023 -0.00037 3.02676 D34 2.97789 0.00000 -0.00026 -0.00003 -0.00029 2.97760 D35 0.83247 0.00000 -0.00042 -0.00017 -0.00059 0.83188 D36 -1.14173 -0.00002 -0.00010 -0.00038 -0.00049 -1.14222 D37 -1.30357 0.00000 -0.00042 0.00012 -0.00030 -1.30387 D38 2.83419 0.00000 -0.00059 -0.00001 -0.00060 2.83359 D39 0.85999 -0.00001 -0.00027 -0.00023 -0.00050 0.85949 D40 1.03726 0.00000 0.00023 -0.00011 0.00012 1.03738 D41 -1.13947 0.00000 0.00022 0.00001 0.00023 -1.13924 D42 -3.09866 -0.00000 0.00011 -0.00005 0.00006 -3.09860 D43 -3.07750 -0.00000 0.00026 0.00011 0.00038 -3.07712 D44 1.02896 0.00000 0.00026 0.00023 0.00049 1.02945 D45 -0.93023 -0.00000 0.00015 0.00017 0.00032 -0.92991 D46 -1.11760 -0.00001 0.00014 -0.00001 0.00013 -1.11747 D47 2.98886 -0.00001 0.00013 0.00011 0.00024 2.98909 D48 1.02966 -0.00001 0.00002 0.00005 0.00007 1.02974 D49 -1.14442 0.00001 0.00010 0.00021 0.00030 -1.14412 D50 3.00820 0.00000 0.00026 0.00013 0.00039 3.00859 D51 1.00224 0.00001 0.00042 0.00011 0.00053 1.00277 D52 1.00402 0.00001 0.00022 0.00007 0.00029 1.00431 D53 -1.12654 -0.00000 0.00039 -0.00002 0.00037 -1.12617 D54 -3.13250 0.00001 0.00054 -0.00003 0.00051 -3.13199 D55 2.99666 0.00001 0.00013 0.00021 0.00033 2.99699 D56 0.86610 -0.00000 0.00029 0.00012 0.00042 0.86651 D57 -1.13986 0.00001 0.00045 0.00011 0.00056 -1.13930 D58 1.15163 -0.00000 -0.00006 -0.00007 -0.00013 1.15150 D59 -1.10776 -0.00001 -0.00008 -0.00004 -0.00012 -1.10788 D60 -3.13838 -0.00000 0.00008 -0.00013 -0.00005 -3.13844 D61 -0.77910 0.00001 0.00001 -0.00010 -0.00009 -0.77919 D62 -2.88912 0.00001 -0.00018 0.00018 -0.00001 -2.88912 D63 1.37568 0.00001 0.00019 -0.00003 0.00017 1.37585 D64 1.32882 -0.00001 -0.00001 -0.00026 -0.00027 1.32855 D65 -0.78120 -0.00001 -0.00021 0.00002 -0.00019 -0.78139 D66 -2.79959 0.00000 0.00017 -0.00018 -0.00001 -2.79960 D67 -2.93010 -0.00000 -0.00033 -0.00001 -0.00034 -2.93044 D68 1.24306 -0.00000 -0.00052 0.00027 -0.00025 1.24281 D69 -0.77533 0.00001 -0.00015 0.00007 -0.00008 -0.77541 D70 0.86356 -0.00000 -0.00029 0.00012 -0.00017 0.86339 D71 -1.28186 -0.00000 -0.00046 -0.00002 -0.00047 -1.28233 D72 3.02712 -0.00002 -0.00014 -0.00023 -0.00037 3.02676 D73 2.97789 0.00000 -0.00026 -0.00003 -0.00029 2.97760 D74 0.83247 0.00000 -0.00042 -0.00017 -0.00059 0.83188 D75 -1.14173 -0.00002 -0.00010 -0.00038 -0.00049 -1.14222 D76 -1.30357 0.00000 -0.00042 0.00012 -0.00030 -1.30387 D77 2.83419 0.00000 -0.00059 -0.00001 -0.00060 2.83359 D78 0.85999 -0.00001 -0.00027 -0.00023 -0.00050 0.85949 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.735861D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5367 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.8496 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0918 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5367 -DE/DX = -0.0001 ! ! R12 R(4,17) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,18) 1.8465 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.539 -DE/DX = 0.0 ! ! R15 R(5,15) 1.8496 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5457 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0958 -DE/DX = 0.0 ! ! R19 R(6,14) 1.0966 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5331 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0953 -DE/DX = 0.0 ! ! R22 R(7,12) 1.0918 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0914 -DE/DX = 0.0 ! ! R24 R(8,10) 1.8465 -DE/DX = 0.0001 ! ! A1 A(2,1,8) 118.1112 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.1221 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.3235 -DE/DX = 0.0 ! ! A4 A(8,1,15) 106.8667 -DE/DX = 0.0 ! ! A5 A(8,1,23) 107.7359 -DE/DX = 0.0 ! ! A6 A(15,1,23) 104.8803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4499 -DE/DX = 0.0 ! ! A8 A(1,2,21) 108.9378 -DE/DX = 0.0 ! ! A9 A(1,2,22) 106.6714 -DE/DX = 0.0 ! ! A10 A(3,2,21) 108.4582 -DE/DX = 0.0 ! ! A11 A(3,2,22) 109.1256 -DE/DX = 0.0 ! ! A12 A(21,2,22) 106.7906 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1967 -DE/DX = 0.0 ! ! A14 A(2,3,19) 108.6609 -DE/DX = 0.0 ! ! A15 A(2,3,20) 110.4595 -DE/DX = 0.0 ! ! A16 A(4,3,19) 108.2153 -DE/DX = 0.0 ! ! A17 A(4,3,20) 109.1423 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.8034 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.191 -DE/DX = 0.0 ! ! A20 A(3,4,17) 110.2738 -DE/DX = 0.0 ! ! A21 A(3,4,18) 108.581 -DE/DX = 0.0 ! ! A22 A(5,4,17) 107.7319 -DE/DX = 0.0 ! ! A23 A(5,4,18) 109.5439 -DE/DX = 0.0 ! ! A24 A(17,4,18) 103.8055 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.1112 -DE/DX = 0.0 ! ! A26 A(4,5,15) 106.8667 -DE/DX = 0.0 ! ! A27 A(4,5,16) 107.7359 -DE/DX = 0.0 ! ! A28 A(6,5,15) 110.1221 -DE/DX = 0.0 ! ! A29 A(6,5,16) 108.3235 -DE/DX = 0.0 ! ! A30 A(15,5,16) 104.8803 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.4499 -DE/DX = 0.0 ! ! A32 A(5,6,13) 106.6714 -DE/DX = 0.0 ! ! A33 A(5,6,14) 108.9378 -DE/DX = 0.0 ! ! A34 A(7,6,13) 109.1256 -DE/DX = 0.0 ! ! A35 A(7,6,14) 108.4582 -DE/DX = 0.0 ! ! A36 A(13,6,14) 106.7906 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.1967 -DE/DX = 0.0 ! ! A38 A(6,7,11) 108.6609 -DE/DX = 0.0 ! ! A39 A(6,7,12) 110.4595 -DE/DX = 0.0 ! ! A40 A(8,7,11) 108.2153 -DE/DX = 0.0 ! ! A41 A(8,7,12) 109.1423 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.8034 -DE/DX = 0.0 ! ! A43 A(1,8,7) 116.191 -DE/DX = 0.0 ! ! A44 A(1,8,9) 107.7319 -DE/DX = 0.0 ! ! A45 A(1,8,10) 109.5439 -DE/DX = 0.0 ! ! A46 A(7,8,9) 110.2738 -DE/DX = 0.0 ! ! A47 A(7,8,10) 108.581 -DE/DX = 0.0 ! ! A48 A(9,8,10) 103.8055 -DE/DX = 0.0 ! ! A49 A(1,15,5) 94.3517 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -65.5707 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) 57.4241 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) 172.3571 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 57.5263 -DE/DX = 0.0 ! ! D5 D(15,1,2,21) -179.479 -DE/DX = 0.0 ! ! D6 D(15,1,2,22) -64.5459 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 171.6959 -DE/DX = 0.0 ! ! D8 D(23,1,2,21) -65.3094 -DE/DX = 0.0 ! ! D9 D(23,1,2,22) 49.6237 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 59.4304 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -176.3275 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) -64.0339 -DE/DX = 0.0 ! ! D13 D(15,1,8,7) -65.2868 -DE/DX = 0.0 ! ! D14 D(15,1,8,9) 58.9553 -DE/DX = 0.0 ! ! D15 D(15,1,8,10) 171.2488 -DE/DX = 0.0 ! ! D16 D(23,1,8,7) -177.5402 -DE/DX = 0.0 ! ! D17 D(23,1,8,9) -53.2982 -DE/DX = 0.0 ! ! D18 D(23,1,8,10) 58.9954 -DE/DX = 0.0 ! ! D19 D(2,1,15,5) -63.4702 -DE/DX = 0.0 ! ! D20 D(8,1,15,5) 65.9835 -DE/DX = 0.0 ! ! D21 D(23,1,15,5) -179.8161 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -44.639 -DE/DX = 0.0 ! ! D23 D(1,2,3,19) -165.5341 -DE/DX = 0.0 ! ! D24 D(1,2,3,20) 78.8205 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -167.8826 -DE/DX = 0.0 ! ! D26 D(21,2,3,19) 71.2223 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -44.4231 -DE/DX = 0.0 ! ! D28 D(22,2,3,4) 76.1357 -DE/DX = 0.0 ! ! D29 D(22,2,3,19) -44.7594 -DE/DX = 0.0 ! ! D30 D(22,2,3,20) -160.4048 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 49.4784 -DE/DX = 0.0 ! ! D32 D(2,3,4,17) -73.4451 -DE/DX = 0.0 ! ! D33 D(2,3,4,18) 173.4414 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) 170.6206 -DE/DX = 0.0 ! ! D35 D(19,3,4,17) 47.6971 -DE/DX = 0.0 ! ! D36 D(19,3,4,18) -65.4164 -DE/DX = 0.0 ! ! D37 D(20,3,4,5) -74.6892 -DE/DX = 0.0 ! ! D38 D(20,3,4,17) 162.3873 -DE/DX = 0.0 ! ! D39 D(20,3,4,18) 49.2738 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 59.4304 -DE/DX = 0.0 ! ! D41 D(3,4,5,15) -65.2868 -DE/DX = 0.0 ! ! D42 D(3,4,5,16) -177.5402 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) -176.3275 -DE/DX = 0.0 ! ! D44 D(17,4,5,15) 58.9553 -DE/DX = 0.0 ! ! D45 D(17,4,5,16) -53.2982 -DE/DX = 0.0 ! ! D46 D(18,4,5,6) -64.0339 -DE/DX = 0.0 ! ! D47 D(18,4,5,15) 171.2488 -DE/DX = 0.0 ! ! D48 D(18,4,5,16) 58.9954 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -65.5707 -DE/DX = 0.0 ! ! D50 D(4,5,6,13) 172.3571 -DE/DX = 0.0 ! ! D51 D(4,5,6,14) 57.4241 -DE/DX = 0.0 ! ! D52 D(15,5,6,7) 57.5263 -DE/DX = 0.0 ! ! D53 D(15,5,6,13) -64.5459 -DE/DX = 0.0 ! ! D54 D(15,5,6,14) -179.479 -DE/DX = 0.0 ! ! D55 D(16,5,6,7) 171.6959 -DE/DX = 0.0 ! ! D56 D(16,5,6,13) 49.6237 -DE/DX = 0.0 ! ! D57 D(16,5,6,14) -65.3094 -DE/DX = 0.0 ! ! D58 D(4,5,15,1) 65.9835 -DE/DX = 0.0 ! ! D59 D(6,5,15,1) -63.4702 -DE/DX = 0.0 ! ! D60 D(16,5,15,1) -179.8161 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) -44.639 -DE/DX = 0.0 ! ! D62 D(5,6,7,11) -165.5341 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 78.8205 -DE/DX = 0.0 ! ! D64 D(13,6,7,8) 76.1357 -DE/DX = 0.0 ! ! D65 D(13,6,7,11) -44.7594 -DE/DX = 0.0 ! ! D66 D(13,6,7,12) -160.4048 -DE/DX = 0.0 ! ! D67 D(14,6,7,8) -167.8826 -DE/DX = 0.0 ! ! D68 D(14,6,7,11) 71.2223 -DE/DX = 0.0 ! ! D69 D(14,6,7,12) -44.4231 -DE/DX = 0.0 ! ! D70 D(6,7,8,1) 49.4784 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) -73.4451 -DE/DX = 0.0 ! ! D72 D(6,7,8,10) 173.4414 -DE/DX = 0.0 ! ! D73 D(11,7,8,1) 170.6206 -DE/DX = 0.0 ! ! D74 D(11,7,8,9) 47.6971 -DE/DX = 0.0 ! ! D75 D(11,7,8,10) -65.4164 -DE/DX = 0.0 ! ! D76 D(12,7,8,1) -74.6892 -DE/DX = 0.0 ! ! D77 D(12,7,8,9) 162.3873 -DE/DX = 0.0 ! ! D78 D(12,7,8,10) 49.2738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003684 -0.001825 0.009350 2 6 0 0.009534 0.047628 1.547538 3 6 0 1.397265 -0.005774 2.226195 4 6 0 2.342948 -1.060930 1.640645 5 6 0 2.490198 -1.065598 0.111072 6 6 0 3.008459 0.212759 -0.571464 7 6 0 2.098057 1.458682 -0.481648 8 6 0 0.616832 1.175878 -0.758292 9 1 0 0.458135 0.998900 -1.823474 10 17 0 -0.349043 2.712415 -0.418224 11 1 0 2.446529 2.200490 -1.208299 12 1 0 2.195338 1.932682 0.497099 13 1 0 3.171281 -0.037694 -1.625799 14 1 0 3.988768 0.468051 -0.151461 15 16 0 0.842318 -1.535387 -0.585278 16 1 0 3.154727 -1.892448 -0.157304 17 1 0 2.030659 -2.060626 1.947567 18 17 0 4.004478 -0.859492 2.420545 19 1 0 1.258663 -0.223259 3.290724 20 1 0 1.881100 0.972043 2.183013 21 1 0 -0.504149 0.958118 1.878777 22 1 0 -0.592663 -0.799623 1.894503 23 1 0 -1.041076 -0.106507 -0.322562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539040 0.000000 3 C 2.622418 1.545711 0.000000 4 C 3.047869 2.585031 1.533147 0.000000 5 C 2.713191 3.075126 2.606046 1.536652 0.000000 6 C 3.075126 3.675730 3.235830 2.637918 1.539040 7 C 2.606046 3.235830 3.157238 3.303413 2.622418 8 C 1.536652 2.637918 3.303413 3.706438 3.047869 9 H 2.138684 3.531273 4.276816 4.449218 3.483375 10 Cl 2.769330 3.330749 4.175056 5.071872 4.755504 11 H 3.512321 4.262440 4.214772 4.331751 3.522779 12 H 2.969161 3.071578 2.717408 3.207990 3.037374 13 H 3.571470 4.480401 4.240991 3.521761 2.130066 14 H 4.023223 4.347144 3.548753 2.873700 2.160258 15 S 1.849625 2.783590 3.248394 2.726121 1.849625 16 H 3.684805 4.069720 3.511307 2.140801 1.094215 17 H 3.483375 2.947830 2.168235 1.091384 2.138684 18 Cl 4.755504 4.188625 2.750303 1.846484 2.769330 19 H 3.522779 2.161574 1.095324 2.144791 3.512321 20 H 3.037374 2.182001 1.091827 2.154168 2.969161 21 H 2.160258 1.096623 2.159899 3.498460 4.023223 22 H 2.130066 1.095837 2.167955 2.958130 3.571470 23 H 1.094215 2.150538 3.528713 4.026999 3.684805 6 7 8 9 10 6 C 0.000000 7 C 1.545711 0.000000 8 C 2.585031 1.533147 0.000000 9 H 2.947830 2.168235 1.091384 0.000000 10 Cl 4.188625 2.750303 1.846484 2.358473 0.000000 11 H 2.161574 1.095324 2.144791 2.403324 2.949831 12 H 2.182001 1.091827 2.154168 3.045469 2.814191 13 H 1.095837 2.167955 2.958130 2.911145 4.627527 14 H 1.096623 2.159899 3.498460 3.942436 4.891312 15 S 2.783590 3.248394 2.726121 2.846636 4.414868 16 H 2.150538 3.528713 4.026999 4.290410 5.792170 17 H 3.531273 4.276816 4.449218 5.104339 5.834541 18 Cl 3.330749 4.175056 5.071872 5.834541 6.306367 19 H 4.262440 4.214772 4.331751 5.318792 4.995918 20 H 3.071578 2.717408 3.207990 4.251763 3.843028 21 H 4.347144 3.548753 2.873700 3.825483 2.894448 22 H 4.480401 4.240991 3.521761 4.261715 4.212180 23 H 4.069720 3.511307 2.140801 2.392132 2.904200 11 12 13 14 15 11 H 0.000000 12 H 1.744477 0.000000 13 H 2.389359 3.056393 0.000000 14 H 2.548873 2.404614 1.760038 0.000000 15 S 4.113201 3.876816 2.958012 3.755278 0.000000 16 H 4.284655 3.997535 2.365769 2.503520 2.378632 17 H 5.318792 4.251763 4.261715 3.825483 2.846636 18 Cl 4.995918 3.843028 4.212180 2.894448 4.414868 19 H 5.246599 3.650998 5.278706 4.447474 4.113201 20 H 3.650998 1.965676 4.146225 3.185286 3.876816 21 H 4.447474 3.185286 5.175179 4.954629 3.755278 22 H 5.278706 4.146225 5.209638 5.175179 2.958012 23 H 4.274360 3.912098 4.409888 5.065444 2.378632 16 17 18 19 20 16 H 0.000000 17 H 2.392132 0.000000 18 Cl 2.904200 2.358473 0.000000 19 H 4.274360 2.403324 2.949831 0.000000 20 H 3.912098 3.045469 2.814191 1.744477 0.000000 21 H 5.065444 3.942436 4.891312 2.548873 2.404614 22 H 4.409888 2.911145 4.627527 2.389359 3.056393 23 H 4.563075 4.290410 5.792170 4.284655 3.997535 21 22 23 21 H 0.000000 22 H 1.760038 0.000000 23 H 2.503520 2.365769 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954362 -0.964129 0.828611 2 6 0 -0.000000 -1.837865 -0.004709 3 6 0 -1.132962 -1.099288 -0.753124 4 6 0 -1.852838 -0.037574 0.086566 5 6 0 -0.954362 0.964129 0.828611 6 6 0 0.000000 1.837865 -0.004709 7 6 0 1.132962 1.099288 -0.753124 8 6 0 1.852838 0.037574 0.086566 9 1 0 2.499832 0.514209 0.825036 10 17 0 3.028632 -0.877471 -1.004170 11 1 0 1.873885 1.835825 -1.082184 12 1 0 0.749554 0.635719 -1.664270 13 1 0 0.440731 2.567263 0.684198 14 1 0 -0.585971 2.407016 -0.736343 15 16 0 0.000000 0.000000 2.085894 16 1 0 -1.602643 1.623868 1.413231 17 1 0 -2.499832 -0.514209 0.825036 18 17 0 -3.028632 0.877471 -1.004170 19 1 0 -1.873885 -1.835825 -1.082184 20 1 0 -0.749554 -0.635719 -1.664270 21 1 0 0.585971 -2.407016 -0.736343 22 1 0 -0.440731 -2.567263 0.684198 23 1 0 1.602643 -1.623868 1.413231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1675286 0.4914629 0.4569403 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53392-101.53392 -88.88497 -10.26311 -10.26311 Alpha occ. eigenvalues -- -10.24153 -10.24152 -10.20655 -10.20655 -10.20605 Alpha occ. eigenvalues -- -10.20604 -9.45032 -9.45032 -7.94666 -7.21391 Alpha occ. eigenvalues -- -7.21391 -7.20469 -7.20469 -7.20454 -7.20454 Alpha occ. eigenvalues -- -5.91142 -5.90838 -5.90123 -0.89337 -0.86255 Alpha occ. eigenvalues -- -0.81983 -0.79832 -0.75662 -0.75589 -0.68558 Alpha occ. eigenvalues -- -0.64476 -0.61680 -0.59704 -0.54554 -0.51006 Alpha occ. eigenvalues -- -0.48024 -0.46643 -0.45125 -0.44845 -0.44737 Alpha occ. eigenvalues -- -0.42975 -0.39715 -0.39339 -0.38505 -0.37840 Alpha occ. eigenvalues -- -0.37551 -0.36154 -0.33216 -0.32629 -0.31896 Alpha occ. eigenvalues -- -0.30145 -0.29922 -0.29759 -0.29506 -0.24083 Alpha virt. eigenvalues -- -0.00507 0.00684 0.03874 0.06354 0.06697 Alpha virt. eigenvalues -- 0.09662 0.10814 0.11164 0.13125 0.14187 Alpha virt. eigenvalues -- 0.15743 0.15859 0.16160 0.16232 0.16855 Alpha virt. eigenvalues -- 0.17564 0.19970 0.20302 0.21652 0.22553 Alpha virt. eigenvalues -- 0.23230 0.24686 0.26683 0.28131 0.34308 Alpha virt. eigenvalues -- 0.37571 0.38745 0.40208 0.40634 0.40872 Alpha virt. eigenvalues -- 0.44358 0.44859 0.46491 0.46557 0.48200 Alpha virt. eigenvalues -- 0.49027 0.49701 0.50899 0.51929 0.52641 Alpha virt. eigenvalues -- 0.55519 0.56193 0.56853 0.58748 0.61306 Alpha virt. eigenvalues -- 0.62115 0.62734 0.62821 0.67433 0.69059 Alpha virt. eigenvalues -- 0.69902 0.70442 0.75186 0.77397 0.79259 Alpha virt. eigenvalues -- 0.80470 0.82008 0.82144 0.83023 0.85205 Alpha virt. eigenvalues -- 0.85258 0.86100 0.86284 0.87626 0.89348 Alpha virt. eigenvalues -- 0.89697 0.91673 0.92087 0.92722 0.93215 Alpha virt. eigenvalues -- 0.94923 0.95168 0.95524 0.97671 0.98396 Alpha virt. eigenvalues -- 0.99785 1.00916 1.02386 1.03706 1.05604 Alpha virt. eigenvalues -- 1.06550 1.06781 1.07984 1.11600 1.13358 Alpha virt. eigenvalues -- 1.16436 1.20757 1.25048 1.30879 1.34351 Alpha virt. eigenvalues -- 1.39864 1.50866 1.50899 1.52139 1.55203 Alpha virt. eigenvalues -- 1.62140 1.65047 1.65101 1.66166 1.69749 Alpha virt. eigenvalues -- 1.75692 1.77557 1.78481 1.83915 1.87917 Alpha virt. eigenvalues -- 1.90411 1.94229 1.94952 1.97060 1.98238 Alpha virt. eigenvalues -- 1.98275 2.02747 2.03089 2.13363 2.19509 Alpha virt. eigenvalues -- 2.20116 2.21657 2.23234 2.25782 2.26942 Alpha virt. eigenvalues -- 2.28104 2.30794 2.34451 2.34869 2.37301 Alpha virt. eigenvalues -- 2.40626 2.42994 2.56554 2.57135 2.61111 Alpha virt. eigenvalues -- 2.61704 2.68796 2.70987 2.71040 2.75270 Alpha virt. eigenvalues -- 3.92064 4.08130 4.13965 4.19786 4.26889 Alpha virt. eigenvalues -- 4.31687 4.36660 4.45055 4.52805 4.61690 Alpha virt. eigenvalues -- 4.61964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254499 0.351122 -0.041566 -0.012915 -0.003659 -0.012213 2 C 0.351122 5.070055 0.349437 -0.030698 -0.012213 -0.000113 3 C -0.041566 0.349437 5.097289 0.345817 -0.040963 -0.004539 4 C -0.012915 -0.030698 0.345817 5.189146 0.322735 -0.048622 5 C -0.003659 -0.012213 -0.040963 0.322735 5.254499 0.351122 6 C -0.012213 -0.000113 -0.004539 -0.048622 0.351122 5.070055 7 C -0.040963 -0.004539 -0.000555 -0.002583 -0.041566 0.349437 8 C 0.322735 -0.048622 -0.002583 -0.000929 -0.012915 -0.030698 9 H -0.046290 0.004939 -0.000146 0.000102 -0.001167 -0.000205 10 Cl -0.056917 -0.005270 -0.000046 -0.000089 0.000060 0.004881 11 H 0.004981 -0.000079 0.000162 -0.000060 0.004248 -0.031127 12 H -0.005415 0.002464 -0.004232 0.001869 -0.003003 -0.036452 13 H -0.001072 0.000091 -0.000135 0.005296 -0.037684 0.372963 14 H 0.000183 -0.000101 0.000052 -0.004634 -0.033145 0.365022 15 S 0.240632 -0.049113 -0.022654 -0.039793 0.240632 -0.049113 16 H 0.002697 -0.000009 0.004840 -0.038916 0.371575 -0.033260 17 H -0.001167 -0.000205 -0.039375 0.372076 -0.046290 0.004939 18 Cl 0.000060 0.004881 -0.064501 0.225852 -0.056917 -0.005270 19 H 0.004248 -0.031127 0.373600 -0.034225 0.004981 -0.000079 20 H -0.003003 -0.036452 0.378859 -0.042535 -0.005415 0.002464 21 H -0.033145 0.365022 -0.033042 0.004136 0.000183 -0.000101 22 H -0.037684 0.372963 -0.034815 -0.002797 -0.001072 0.000091 23 H 0.371575 -0.033260 0.004233 0.000198 0.002697 -0.000009 7 8 9 10 11 12 1 C -0.040963 0.322735 -0.046290 -0.056917 0.004981 -0.005415 2 C -0.004539 -0.048622 0.004939 -0.005270 -0.000079 0.002464 3 C -0.000555 -0.002583 -0.000146 -0.000046 0.000162 -0.004232 4 C -0.002583 -0.000929 0.000102 -0.000089 -0.000060 0.001869 5 C -0.041566 -0.012915 -0.001167 0.000060 0.004248 -0.003003 6 C 0.349437 -0.030698 -0.000205 0.004881 -0.031127 -0.036452 7 C 5.097289 0.345817 -0.039375 -0.064501 0.373600 0.378859 8 C 0.345817 5.189146 0.372076 0.225852 -0.034225 -0.042535 9 H -0.039375 0.372076 0.557019 -0.048287 -0.006796 0.005467 10 Cl -0.064501 0.225852 -0.048287 17.035689 0.000505 -0.000904 11 H 0.373600 -0.034225 -0.006796 0.000505 0.565145 -0.032138 12 H 0.378859 -0.042535 0.005467 -0.000904 -0.032138 0.558538 13 H -0.034815 -0.002797 0.002437 -0.000102 -0.006711 0.005041 14 H -0.033042 0.004136 -0.000139 -0.000095 -0.001002 -0.006066 15 S -0.022654 -0.039793 0.003153 0.006747 -0.000752 0.000296 16 H 0.004233 0.000198 -0.000028 0.000009 -0.000112 -0.000102 17 H -0.000146 0.000102 -0.000001 -0.000001 0.000004 -0.000015 18 Cl -0.000046 -0.000089 -0.000001 -0.000002 -0.000008 0.000335 19 H 0.000162 -0.000060 0.000004 -0.000008 -0.000005 0.000209 20 H -0.004232 0.001869 -0.000015 0.000335 0.000209 0.007649 21 H 0.000052 -0.004634 0.000063 0.008443 -0.000017 0.000198 22 H -0.000135 0.005296 -0.000144 -0.000117 0.000004 -0.000020 23 H 0.004840 -0.038916 -0.004275 -0.001015 -0.000125 -0.000105 13 14 15 16 17 18 1 C -0.001072 0.000183 0.240632 0.002697 -0.001167 0.000060 2 C 0.000091 -0.000101 -0.049113 -0.000009 -0.000205 0.004881 3 C -0.000135 0.000052 -0.022654 0.004840 -0.039375 -0.064501 4 C 0.005296 -0.004634 -0.039793 -0.038916 0.372076 0.225852 5 C -0.037684 -0.033145 0.240632 0.371575 -0.046290 -0.056917 6 C 0.372963 0.365022 -0.049113 -0.033260 0.004939 -0.005270 7 C -0.034815 -0.033042 -0.022654 0.004233 -0.000146 -0.000046 8 C -0.002797 0.004136 -0.039793 0.000198 0.000102 -0.000089 9 H 0.002437 -0.000139 0.003153 -0.000028 -0.000001 -0.000001 10 Cl -0.000102 -0.000095 0.006747 0.000009 -0.000001 -0.000002 11 H -0.006711 -0.001002 -0.000752 -0.000112 0.000004 -0.000008 12 H 0.005041 -0.006066 0.000296 -0.000102 -0.000015 0.000335 13 H 0.573875 -0.032222 0.001591 -0.004545 -0.000144 -0.000117 14 H -0.032222 0.554778 0.006112 -0.002669 0.000063 0.008443 15 S 0.001591 0.006112 15.692076 -0.040068 0.003153 0.006747 16 H -0.004545 -0.002669 -0.040068 0.554137 -0.004275 -0.001015 17 H -0.000144 0.000063 0.003153 -0.004275 0.557019 -0.048287 18 Cl -0.000117 0.008443 0.006747 -0.001015 -0.048287 17.035689 19 H 0.000004 -0.000017 -0.000752 -0.000125 -0.006796 0.000505 20 H -0.000020 0.000198 0.000296 -0.000105 0.005467 -0.000904 21 H -0.000002 -0.000003 0.006112 0.000010 -0.000139 -0.000095 22 H 0.000000 -0.000002 0.001591 -0.000019 0.002437 -0.000102 23 H -0.000019 0.000010 -0.040068 -0.000069 -0.000028 0.000009 19 20 21 22 23 1 C 0.004248 -0.003003 -0.033145 -0.037684 0.371575 2 C -0.031127 -0.036452 0.365022 0.372963 -0.033260 3 C 0.373600 0.378859 -0.033042 -0.034815 0.004233 4 C -0.034225 -0.042535 0.004136 -0.002797 0.000198 5 C 0.004981 -0.005415 0.000183 -0.001072 0.002697 6 C -0.000079 0.002464 -0.000101 0.000091 -0.000009 7 C 0.000162 -0.004232 0.000052 -0.000135 0.004840 8 C -0.000060 0.001869 -0.004634 0.005296 -0.038916 9 H 0.000004 -0.000015 0.000063 -0.000144 -0.004275 10 Cl -0.000008 0.000335 0.008443 -0.000117 -0.001015 11 H -0.000005 0.000209 -0.000017 0.000004 -0.000125 12 H 0.000209 0.007649 0.000198 -0.000020 -0.000105 13 H 0.000004 -0.000020 -0.000002 0.000000 -0.000019 14 H -0.000017 0.000198 -0.000003 -0.000002 0.000010 15 S -0.000752 0.000296 0.006112 0.001591 -0.040068 16 H -0.000125 -0.000105 0.000010 -0.000019 -0.000069 17 H -0.006796 0.005467 -0.000139 0.002437 -0.000028 18 Cl 0.000505 -0.000904 -0.000095 -0.000102 0.000009 19 H 0.565145 -0.032138 -0.001002 -0.006711 -0.000112 20 H -0.032138 0.558538 -0.006066 0.005041 -0.000102 21 H -0.001002 -0.006066 0.554778 -0.032222 -0.002669 22 H -0.006711 0.005041 -0.032222 0.573875 -0.004545 23 H -0.000112 -0.000102 -0.002669 -0.004545 0.554137 Mulliken charges: 1 1 C -0.256720 2 C -0.269173 3 C -0.265136 4 C -0.208431 5 C -0.256720 6 C -0.269173 7 C -0.265136 8 C -0.208431 9 H 0.201609 10 Cl -0.105165 11 H 0.164299 12 H 0.170059 13 H 0.159087 14 H 0.174140 15 S 0.095625 16 H 0.187620 17 H 0.201609 18 Cl -0.105165 19 H 0.164299 20 H 0.170059 21 H 0.174140 22 H 0.159087 23 H 0.187620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069100 2 C 0.064053 3 C 0.069222 4 C -0.006823 5 C -0.069100 6 C 0.064053 7 C 0.069222 8 C -0.006823 10 Cl -0.105165 15 S 0.095625 18 Cl -0.105165 Electronic spatial extent (au): = 2600.2180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.7607 Tot= 0.7607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.3606 YY= -83.7361 ZZ= -92.0808 XY= 4.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9681 YY= 7.6564 ZZ= -0.6883 XY= 4.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -15.7678 XYY= 0.0000 XXY= -0.0000 XXZ= 18.3287 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0232 XYZ= -7.5724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2090.2521 YYYY= -695.5943 ZZZZ= -758.8673 XXXY= 220.0009 XXXZ= 0.0000 YYYX= 184.6273 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -441.1157 XXZZ= -447.9340 YYZZ= -232.7100 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 48.7170 N-N= 9.678691218772D+02 E-N=-5.790576781269D+03 KE= 1.623437706488D+03 Symmetry A KE= 9.341036561951D+02 Symmetry B KE= 6.893340502926D+02 B after Tr= 0.007972 0.019774 0.011552 Rot= 1.000000 0.000064 0.000161 0.000104 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 Cl,8,B9,1,A8,2,D7,0 H,7,B10,8,A9,1,D8,0 H,7,B11,8,A10,1,D9,0 H,6,B12,7,A11,8,D10,0 H,6,B13,7,A12,8,D11,0 S,1,B14,2,A13,3,D12,0 H,5,B15,6,A14,7,D13,0 H,4,B16,5,A15,6,D14,0 Cl,4,B17,5,A16,6,D15,0 H,3,B18,4,A17,5,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,8,D18,0 H,2,B21,1,A20,8,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53904028 B2=1.54571122 B3=1.53314663 B4=1.53665173 B5=1.53904028 B6=1.54571122 B7=1.53665173 B8=1.09138388 B9=1.84648393 B10=1.09532366 B11=1.09182659 B12=1.09583733 B13=1.09662302 B14=1.84962489 B15=1.09421467 B16=1.09138388 B17=1.84648393 B18=1.09532366 B19=1.09182659 B20=1.09662302 B21=1.09583733 B22=1.09421467 A1=116.44992706 A2=114.19672951 A3=116.19103424 A4=118.1111527 A5=116.44992706 A6=118.1111527 A7=107.73191192 A8=109.54390392 A9=108.21529397 A10=109.1423443 A11=109.12562945 A12=108.458202 A13=110.12205199 A14=108.32352703 A15=107.73191192 A16=109.54390392 A17=108.21529397 A18=109.1423443 A19=108.93782866 A20=106.67139709 A21=108.32352703 D1=-44.63904116 D2=49.47842501 D3=59.43043722 D4=-65.57068024 D5=-65.57068024 D6=-176.32749764 D7=-64.03391556 D8=170.62058398 D9=-74.68919554 D10=76.13567085 D11=-167.88263328 D12=57.5262621 D13=171.69587402 D14=-176.32749764 D15=-64.03391556 D16=170.62058398 D17=-74.68919554 D18=57.42408511 D19=172.35713069 D20=171.69587402 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H12Cl2S1\BESSELMAN\17-Oct- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12SCl2 Discus sion 8 1d left isomer C2\\0,1\C,-0.0036840458,-0.001825117,0.009349512 7\C,0.0095341483,0.0476280531,1.547538264\C,1.3972649455,-0.0057735179 ,2.2261947964\C,2.3429477389,-1.0609295482,1.6406451348\C,2.4901975469 ,-1.0655977096,0.1110719098\C,3.008459372,0.2127585969,-0.5714636611\C ,2.0980570499,1.4586815228,-0.4816479782\C,0.6168315773,1.175878234,-0 .7582921529\H,0.4581349932,0.9989000262,-1.8234742396\Cl,-0.3490427006 ,2.7124145146,-0.418224459\H,2.4465287864,2.2004898693,-1.2082990288\H ,2.195338167,1.9326823214,0.49709863\H,3.1712809174,-0.0376938139,-1.6 257986165\H,3.988768489,0.4680508643,-0.1514613574\S,0.8423179827,-1.5 353865022,-0.5852783371\H,3.1547268778,-1.8924476569,-0.1573041\H,2.03 06586718,-2.0606262637,1.9475665988\Cl,4.0044779106,-0.8594917661,2.42 05446201\H,1.2586629861,-0.2232590887,3.2907244798\H,1.8811000601,0.97 20425189,2.1830129017\H,-0.5041492918,0.9581180792,1.8787772676\H,-0.5 926630814,-0.7996225096,1.8945028798\H,-1.0410759494,-0.1065068164,-0. 322562418\\Version=ES64L-G16RevC.01\State=1-A\HF=-1630.6787814\RMSD=8. 242e-09\RMSF=3.391e-05\Dipole=-0.0954379,-0.2384348,-0.1536497\Quadrup ole=-0.0720753,-2.0160615,2.0881368,3.1397931,-5.145446,0.3841766\PG=C 02 [C2(S1),X(C8H12Cl2)]\\@ The archive entry for this job was punched. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 16 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 17 09:35:05 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" ---------------------------------------- C8H12SCl2 Discussion 8 1d left isomer C2 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0036840458,-0.001825117,0.0093495127 C,0,0.0095341483,0.0476280531,1.547538264 C,0,1.3972649455,-0.0057735179,2.2261947964 C,0,2.3429477389,-1.0609295482,1.6406451348 C,0,2.4901975469,-1.0655977096,0.1110719098 C,0,3.008459372,0.2127585969,-0.5714636611 C,0,2.0980570499,1.4586815228,-0.4816479782 C,0,0.6168315773,1.175878234,-0.7582921529 H,0,0.4581349932,0.9989000262,-1.8234742396 Cl,0,-0.3490427006,2.7124145146,-0.418224459 H,0,2.4465287864,2.2004898693,-1.2082990288 H,0,2.195338167,1.9326823214,0.49709863 H,0,3.1712809174,-0.0376938139,-1.6257986165 H,0,3.988768489,0.4680508643,-0.1514613574 S,0,0.8423179827,-1.5353865022,-0.5852783371 H,0,3.1547268778,-1.8924476569,-0.1573041 H,0,2.0306586718,-2.0606262637,1.9475665988 Cl,0,4.0044779106,-0.8594917661,2.4205446201 H,0,1.2586629861,-0.2232590887,3.2907244798 H,0,1.8811000601,0.9720425189,2.1830129017 H,0,-0.5041492918,0.9581180792,1.8787772676 H,0,-0.5926630814,-0.7996225096,1.8945028798 H,0,-1.0410759494,-0.1065068164,-0.322562418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5367 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8496 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5457 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0966 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5331 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5367 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.8465 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.539 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.8496 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5457 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(6,14) 1.0966 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5331 calculate D2E/DX2 analytically ! ! R21 R(7,11) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(7,12) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0914 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.8465 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.1112 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.1221 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.3235 calculate D2E/DX2 analytically ! ! A4 A(8,1,15) 106.8667 calculate D2E/DX2 analytically ! ! A5 A(8,1,23) 107.7359 calculate D2E/DX2 analytically ! ! A6 A(15,1,23) 104.8803 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4499 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 108.9378 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 106.6714 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 108.4582 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 109.1256 calculate D2E/DX2 analytically ! ! A12 A(21,2,22) 106.7906 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.1967 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 108.6609 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 110.4595 calculate D2E/DX2 analytically ! ! A16 A(4,3,19) 108.2153 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 109.1423 calculate D2E/DX2 analytically ! ! A18 A(19,3,20) 105.8034 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.191 calculate D2E/DX2 analytically ! ! A20 A(3,4,17) 110.2738 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 108.581 calculate D2E/DX2 analytically ! ! A22 A(5,4,17) 107.7319 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 109.5439 calculate D2E/DX2 analytically ! ! A24 A(17,4,18) 103.8055 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.1112 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 106.8667 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 107.7359 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 110.1221 calculate D2E/DX2 analytically ! ! A29 A(6,5,16) 108.3235 calculate D2E/DX2 analytically ! ! A30 A(15,5,16) 104.8803 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 116.4499 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 106.6714 calculate D2E/DX2 analytically ! ! A33 A(5,6,14) 108.9378 calculate D2E/DX2 analytically ! ! A34 A(7,6,13) 109.1256 calculate D2E/DX2 analytically ! ! A35 A(7,6,14) 108.4582 calculate D2E/DX2 analytically ! ! A36 A(13,6,14) 106.7906 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 114.1967 calculate D2E/DX2 analytically ! ! A38 A(6,7,11) 108.6609 calculate D2E/DX2 analytically ! ! A39 A(6,7,12) 110.4595 calculate D2E/DX2 analytically ! ! A40 A(8,7,11) 108.2153 calculate D2E/DX2 analytically ! ! A41 A(8,7,12) 109.1423 calculate D2E/DX2 analytically ! ! A42 A(11,7,12) 105.8034 calculate D2E/DX2 analytically ! ! A43 A(1,8,7) 116.191 calculate D2E/DX2 analytically ! ! A44 A(1,8,9) 107.7319 calculate D2E/DX2 analytically ! ! A45 A(1,8,10) 109.5439 calculate D2E/DX2 analytically ! ! A46 A(7,8,9) 110.2738 calculate D2E/DX2 analytically ! ! A47 A(7,8,10) 108.581 calculate D2E/DX2 analytically ! ! A48 A(9,8,10) 103.8055 calculate D2E/DX2 analytically ! ! A49 A(1,15,5) 94.3517 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -65.5707 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,21) 57.4241 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,22) 172.3571 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 57.5263 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,21) -179.479 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,22) -64.5459 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 171.6959 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,21) -65.3094 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,22) 49.6237 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) 59.4304 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,9) -176.3275 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,10) -64.0339 calculate D2E/DX2 analytically ! ! D13 D(15,1,8,7) -65.2868 calculate D2E/DX2 analytically ! ! D14 D(15,1,8,9) 58.9553 calculate D2E/DX2 analytically ! ! D15 D(15,1,8,10) 171.2488 calculate D2E/DX2 analytically ! ! D16 D(23,1,8,7) -177.5402 calculate D2E/DX2 analytically ! ! D17 D(23,1,8,9) -53.2982 calculate D2E/DX2 analytically ! ! D18 D(23,1,8,10) 58.9954 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,5) -63.4702 calculate D2E/DX2 analytically ! ! D20 D(8,1,15,5) 65.9835 calculate D2E/DX2 analytically ! ! D21 D(23,1,15,5) -179.8161 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -44.639 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,19) -165.5341 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,20) 78.8205 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) -167.8826 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,19) 71.2223 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,20) -44.4231 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,4) 76.1357 calculate D2E/DX2 analytically ! ! D29 D(22,2,3,19) -44.7594 calculate D2E/DX2 analytically ! ! D30 D(22,2,3,20) -160.4048 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 49.4784 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,17) -73.4451 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,18) 173.4414 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) 170.6206 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,17) 47.6971 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,18) -65.4164 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,5) -74.6892 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,17) 162.3873 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,18) 49.2738 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 59.4304 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,15) -65.2868 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,16) -177.5402 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) -176.3275 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,15) 58.9553 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,16) -53.2982 calculate D2E/DX2 analytically ! ! D46 D(18,4,5,6) -64.0339 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,15) 171.2488 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,16) 58.9954 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,7) -65.5707 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,13) 172.3571 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,14) 57.4241 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,7) 57.5263 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,13) -64.5459 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,14) -179.479 calculate D2E/DX2 analytically ! ! D55 D(16,5,6,7) 171.6959 calculate D2E/DX2 analytically ! ! D56 D(16,5,6,13) 49.6237 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,14) -65.3094 calculate D2E/DX2 analytically ! ! D58 D(4,5,15,1) 65.9835 calculate D2E/DX2 analytically ! ! D59 D(6,5,15,1) -63.4702 calculate D2E/DX2 analytically ! ! D60 D(16,5,15,1) -179.8161 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) -44.639 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,11) -165.5341 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,12) 78.8205 calculate D2E/DX2 analytically ! ! D64 D(13,6,7,8) 76.1357 calculate D2E/DX2 analytically ! ! D65 D(13,6,7,11) -44.7594 calculate D2E/DX2 analytically ! ! D66 D(13,6,7,12) -160.4048 calculate D2E/DX2 analytically ! ! D67 D(14,6,7,8) -167.8826 calculate D2E/DX2 analytically ! ! D68 D(14,6,7,11) 71.2223 calculate D2E/DX2 analytically ! ! D69 D(14,6,7,12) -44.4231 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,1) 49.4784 calculate D2E/DX2 analytically ! ! D71 D(6,7,8,9) -73.4451 calculate D2E/DX2 analytically ! ! D72 D(6,7,8,10) 173.4414 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,1) 170.6206 calculate D2E/DX2 analytically ! ! D74 D(11,7,8,9) 47.6971 calculate D2E/DX2 analytically ! ! D75 D(11,7,8,10) -65.4164 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,1) -74.6892 calculate D2E/DX2 analytically ! ! D77 D(12,7,8,9) 162.3873 calculate D2E/DX2 analytically ! ! D78 D(12,7,8,10) 49.2738 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003684 -0.001825 0.009350 2 6 0 0.009534 0.047628 1.547538 3 6 0 1.397265 -0.005774 2.226195 4 6 0 2.342948 -1.060930 1.640645 5 6 0 2.490198 -1.065598 0.111072 6 6 0 3.008459 0.212759 -0.571464 7 6 0 2.098057 1.458682 -0.481648 8 6 0 0.616832 1.175878 -0.758292 9 1 0 0.458135 0.998900 -1.823474 10 17 0 -0.349043 2.712415 -0.418224 11 1 0 2.446529 2.200490 -1.208299 12 1 0 2.195338 1.932682 0.497099 13 1 0 3.171281 -0.037694 -1.625799 14 1 0 3.988768 0.468051 -0.151461 15 16 0 0.842318 -1.535387 -0.585278 16 1 0 3.154727 -1.892448 -0.157304 17 1 0 2.030659 -2.060626 1.947567 18 17 0 4.004478 -0.859492 2.420545 19 1 0 1.258663 -0.223259 3.290724 20 1 0 1.881100 0.972043 2.183013 21 1 0 -0.504149 0.958118 1.878777 22 1 0 -0.592663 -0.799623 1.894503 23 1 0 -1.041076 -0.106507 -0.322562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539040 0.000000 3 C 2.622418 1.545711 0.000000 4 C 3.047869 2.585031 1.533147 0.000000 5 C 2.713191 3.075126 2.606046 1.536652 0.000000 6 C 3.075126 3.675730 3.235830 2.637918 1.539040 7 C 2.606046 3.235830 3.157238 3.303413 2.622418 8 C 1.536652 2.637918 3.303413 3.706438 3.047869 9 H 2.138684 3.531273 4.276816 4.449218 3.483375 10 Cl 2.769330 3.330749 4.175056 5.071872 4.755504 11 H 3.512321 4.262440 4.214772 4.331751 3.522779 12 H 2.969161 3.071578 2.717408 3.207990 3.037374 13 H 3.571470 4.480401 4.240991 3.521761 2.130066 14 H 4.023223 4.347144 3.548753 2.873700 2.160258 15 S 1.849625 2.783590 3.248394 2.726121 1.849625 16 H 3.684805 4.069720 3.511307 2.140801 1.094215 17 H 3.483375 2.947830 2.168235 1.091384 2.138684 18 Cl 4.755504 4.188625 2.750303 1.846484 2.769330 19 H 3.522779 2.161574 1.095324 2.144791 3.512321 20 H 3.037374 2.182001 1.091827 2.154168 2.969161 21 H 2.160258 1.096623 2.159899 3.498460 4.023223 22 H 2.130066 1.095837 2.167955 2.958130 3.571470 23 H 1.094215 2.150538 3.528713 4.026999 3.684805 6 7 8 9 10 6 C 0.000000 7 C 1.545711 0.000000 8 C 2.585031 1.533147 0.000000 9 H 2.947830 2.168235 1.091384 0.000000 10 Cl 4.188625 2.750303 1.846484 2.358473 0.000000 11 H 2.161574 1.095324 2.144791 2.403324 2.949831 12 H 2.182001 1.091827 2.154168 3.045469 2.814191 13 H 1.095837 2.167955 2.958130 2.911145 4.627527 14 H 1.096623 2.159899 3.498460 3.942436 4.891312 15 S 2.783590 3.248394 2.726121 2.846636 4.414868 16 H 2.150538 3.528713 4.026999 4.290410 5.792170 17 H 3.531273 4.276816 4.449218 5.104339 5.834541 18 Cl 3.330749 4.175056 5.071872 5.834541 6.306367 19 H 4.262440 4.214772 4.331751 5.318792 4.995918 20 H 3.071578 2.717408 3.207990 4.251763 3.843028 21 H 4.347144 3.548753 2.873700 3.825483 2.894448 22 H 4.480401 4.240991 3.521761 4.261715 4.212180 23 H 4.069720 3.511307 2.140801 2.392132 2.904200 11 12 13 14 15 11 H 0.000000 12 H 1.744477 0.000000 13 H 2.389359 3.056393 0.000000 14 H 2.548873 2.404614 1.760038 0.000000 15 S 4.113201 3.876816 2.958012 3.755278 0.000000 16 H 4.284655 3.997535 2.365769 2.503520 2.378632 17 H 5.318792 4.251763 4.261715 3.825483 2.846636 18 Cl 4.995918 3.843028 4.212180 2.894448 4.414868 19 H 5.246599 3.650998 5.278706 4.447474 4.113201 20 H 3.650998 1.965676 4.146225 3.185286 3.876816 21 H 4.447474 3.185286 5.175179 4.954629 3.755278 22 H 5.278706 4.146225 5.209638 5.175179 2.958012 23 H 4.274360 3.912098 4.409888 5.065444 2.378632 16 17 18 19 20 16 H 0.000000 17 H 2.392132 0.000000 18 Cl 2.904200 2.358473 0.000000 19 H 4.274360 2.403324 2.949831 0.000000 20 H 3.912098 3.045469 2.814191 1.744477 0.000000 21 H 5.065444 3.942436 4.891312 2.548873 2.404614 22 H 4.409888 2.911145 4.627527 2.389359 3.056393 23 H 4.563075 4.290410 5.792170 4.284655 3.997535 21 22 23 21 H 0.000000 22 H 1.760038 0.000000 23 H 2.503520 2.365769 0.000000 Stoichiometry C8H12Cl2S Framework group C2[C2(S),X(C8H12Cl2)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954362 -0.964129 0.828611 2 6 0 0.000000 -1.837865 -0.004709 3 6 0 -1.132962 -1.099288 -0.753124 4 6 0 -1.852838 -0.037574 0.086566 5 6 0 -0.954362 0.964129 0.828611 6 6 0 -0.000000 1.837865 -0.004709 7 6 0 1.132962 1.099288 -0.753124 8 6 0 1.852838 0.037574 0.086566 9 1 0 2.499832 0.514209 0.825036 10 17 0 3.028632 -0.877471 -1.004170 11 1 0 1.873885 1.835825 -1.082184 12 1 0 0.749554 0.635719 -1.664270 13 1 0 0.440731 2.567263 0.684198 14 1 0 -0.585971 2.407016 -0.736343 15 16 0 0.000000 0.000000 2.085894 16 1 0 -1.602643 1.623868 1.413231 17 1 0 -2.499832 -0.514209 0.825036 18 17 0 -3.028632 0.877471 -1.004170 19 1 0 -1.873885 -1.835825 -1.082184 20 1 0 -0.749554 -0.635719 -1.664270 21 1 0 0.585971 -2.407016 -0.736343 22 1 0 -0.440731 -2.567263 0.684198 23 1 0 1.602643 -1.623868 1.413231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1675286 0.4914629 0.4569403 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 102 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 201 basis functions, 428 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.8691218772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 3.63D-03 NBF= 102 99 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 102 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/534373/Gau-11964.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=309165774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1630.67878141 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=309175307. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.06D-14 2.56D-09 XBig12= 9.68D+01 3.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.06D-14 2.56D-09 XBig12= 1.23D+01 1.15D+00. 39 vectors produced by pass 2 Test12= 2.06D-14 2.56D-09 XBig12= 6.30D-01 1.31D-01. 39 vectors produced by pass 3 Test12= 2.06D-14 2.56D-09 XBig12= 7.31D-03 9.57D-03. 39 vectors produced by pass 4 Test12= 2.06D-14 2.56D-09 XBig12= 2.11D-05 4.41D-04. 39 vectors produced by pass 5 Test12= 2.06D-14 2.56D-09 XBig12= 4.94D-08 2.71D-05. 16 vectors produced by pass 6 Test12= 2.06D-14 2.56D-09 XBig12= 9.19D-11 9.19D-07. 3 vectors produced by pass 7 Test12= 2.06D-14 2.56D-09 XBig12= 1.18D-13 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 39 vectors. Isotropic polarizability for W= 0.000000 115.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53392-101.53392 -88.88497 -10.26311 -10.26311 Alpha occ. eigenvalues -- -10.24154 -10.24152 -10.20655 -10.20655 -10.20605 Alpha occ. eigenvalues -- -10.20604 -9.45032 -9.45032 -7.94666 -7.21391 Alpha occ. eigenvalues -- -7.21391 -7.20469 -7.20469 -7.20454 -7.20454 Alpha occ. eigenvalues -- -5.91142 -5.90838 -5.90123 -0.89337 -0.86255 Alpha occ. eigenvalues -- -0.81983 -0.79832 -0.75662 -0.75589 -0.68558 Alpha occ. eigenvalues -- -0.64476 -0.61680 -0.59704 -0.54554 -0.51007 Alpha occ. eigenvalues -- -0.48024 -0.46643 -0.45125 -0.44845 -0.44738 Alpha occ. eigenvalues -- -0.42975 -0.39715 -0.39339 -0.38505 -0.37840 Alpha occ. eigenvalues -- -0.37551 -0.36154 -0.33216 -0.32629 -0.31896 Alpha occ. eigenvalues -- -0.30145 -0.29922 -0.29759 -0.29506 -0.24083 Alpha virt. eigenvalues -- -0.00507 0.00684 0.03874 0.06354 0.06697 Alpha virt. eigenvalues -- 0.09662 0.10814 0.11164 0.13125 0.14187 Alpha virt. eigenvalues -- 0.15743 0.15859 0.16160 0.16232 0.16855 Alpha virt. eigenvalues -- 0.17564 0.19970 0.20302 0.21652 0.22553 Alpha virt. eigenvalues -- 0.23230 0.24686 0.26683 0.28131 0.34308 Alpha virt. eigenvalues -- 0.37571 0.38745 0.40208 0.40634 0.40872 Alpha virt. eigenvalues -- 0.44358 0.44859 0.46491 0.46557 0.48200 Alpha virt. eigenvalues -- 0.49027 0.49701 0.50899 0.51929 0.52641 Alpha virt. eigenvalues -- 0.55519 0.56193 0.56853 0.58748 0.61306 Alpha virt. eigenvalues -- 0.62115 0.62734 0.62821 0.67433 0.69059 Alpha virt. eigenvalues -- 0.69902 0.70442 0.75186 0.77397 0.79259 Alpha virt. eigenvalues -- 0.80470 0.82008 0.82144 0.83023 0.85205 Alpha virt. eigenvalues -- 0.85258 0.86100 0.86284 0.87626 0.89348 Alpha virt. eigenvalues -- 0.89697 0.91673 0.92087 0.92722 0.93215 Alpha virt. eigenvalues -- 0.94923 0.95168 0.95524 0.97671 0.98396 Alpha virt. eigenvalues -- 0.99785 1.00916 1.02386 1.03706 1.05604 Alpha virt. eigenvalues -- 1.06550 1.06781 1.07984 1.11600 1.13358 Alpha virt. eigenvalues -- 1.16436 1.20757 1.25048 1.30879 1.34351 Alpha virt. eigenvalues -- 1.39864 1.50866 1.50899 1.52139 1.55203 Alpha virt. eigenvalues -- 1.62140 1.65047 1.65101 1.66166 1.69749 Alpha virt. eigenvalues -- 1.75692 1.77557 1.78481 1.83915 1.87917 Alpha virt. eigenvalues -- 1.90411 1.94229 1.94952 1.97060 1.98238 Alpha virt. eigenvalues -- 1.98275 2.02747 2.03089 2.13363 2.19509 Alpha virt. eigenvalues -- 2.20116 2.21657 2.23234 2.25782 2.26942 Alpha virt. eigenvalues -- 2.28104 2.30794 2.34451 2.34869 2.37301 Alpha virt. eigenvalues -- 2.40626 2.42994 2.56554 2.57135 2.61111 Alpha virt. eigenvalues -- 2.61704 2.68796 2.70987 2.71040 2.75270 Alpha virt. eigenvalues -- 3.92064 4.08130 4.13965 4.19786 4.26889 Alpha virt. eigenvalues -- 4.31687 4.36660 4.45055 4.52805 4.61690 Alpha virt. eigenvalues -- 4.61964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254501 0.351122 -0.041566 -0.012915 -0.003659 -0.012213 2 C 0.351122 5.070055 0.349436 -0.030698 -0.012213 -0.000113 3 C -0.041566 0.349436 5.097289 0.345817 -0.040963 -0.004539 4 C -0.012915 -0.030698 0.345817 5.189148 0.322734 -0.048622 5 C -0.003659 -0.012213 -0.040963 0.322734 5.254501 0.351122 6 C -0.012213 -0.000113 -0.004539 -0.048622 0.351122 5.070055 7 C -0.040963 -0.004539 -0.000555 -0.002583 -0.041566 0.349436 8 C 0.322734 -0.048622 -0.002583 -0.000929 -0.012915 -0.030698 9 H -0.046290 0.004939 -0.000146 0.000102 -0.001167 -0.000205 10 Cl -0.056917 -0.005270 -0.000046 -0.000089 0.000060 0.004881 11 H 0.004981 -0.000079 0.000162 -0.000060 0.004248 -0.031127 12 H -0.005415 0.002464 -0.004232 0.001869 -0.003003 -0.036452 13 H -0.001072 0.000091 -0.000135 0.005296 -0.037684 0.372963 14 H 0.000183 -0.000101 0.000052 -0.004634 -0.033145 0.365022 15 S 0.240632 -0.049113 -0.022654 -0.039793 0.240632 -0.049113 16 H 0.002697 -0.000009 0.004840 -0.038916 0.371575 -0.033260 17 H -0.001167 -0.000205 -0.039375 0.372076 -0.046290 0.004939 18 Cl 0.000060 0.004881 -0.064501 0.225852 -0.056917 -0.005270 19 H 0.004248 -0.031127 0.373600 -0.034225 0.004981 -0.000079 20 H -0.003003 -0.036452 0.378859 -0.042535 -0.005415 0.002464 21 H -0.033145 0.365022 -0.033042 0.004136 0.000183 -0.000101 22 H -0.037684 0.372963 -0.034815 -0.002797 -0.001072 0.000091 23 H 0.371575 -0.033260 0.004233 0.000198 0.002697 -0.000009 7 8 9 10 11 12 1 C -0.040963 0.322734 -0.046290 -0.056917 0.004981 -0.005415 2 C -0.004539 -0.048622 0.004939 -0.005270 -0.000079 0.002464 3 C -0.000555 -0.002583 -0.000146 -0.000046 0.000162 -0.004232 4 C -0.002583 -0.000929 0.000102 -0.000089 -0.000060 0.001869 5 C -0.041566 -0.012915 -0.001167 0.000060 0.004248 -0.003003 6 C 0.349436 -0.030698 -0.000205 0.004881 -0.031127 -0.036452 7 C 5.097289 0.345817 -0.039375 -0.064501 0.373600 0.378859 8 C 0.345817 5.189148 0.372076 0.225852 -0.034225 -0.042535 9 H -0.039375 0.372076 0.557018 -0.048287 -0.006796 0.005467 10 Cl -0.064501 0.225852 -0.048287 17.035688 0.000505 -0.000904 11 H 0.373600 -0.034225 -0.006796 0.000505 0.565145 -0.032138 12 H 0.378859 -0.042535 0.005467 -0.000904 -0.032138 0.558538 13 H -0.034815 -0.002797 0.002437 -0.000102 -0.006711 0.005041 14 H -0.033042 0.004136 -0.000139 -0.000095 -0.001002 -0.006066 15 S -0.022654 -0.039793 0.003153 0.006747 -0.000752 0.000296 16 H 0.004233 0.000198 -0.000028 0.000009 -0.000112 -0.000102 17 H -0.000146 0.000102 -0.000001 -0.000001 0.000004 -0.000015 18 Cl -0.000046 -0.000089 -0.000001 -0.000002 -0.000008 0.000335 19 H 0.000162 -0.000060 0.000004 -0.000008 -0.000005 0.000209 20 H -0.004232 0.001869 -0.000015 0.000335 0.000209 0.007649 21 H 0.000052 -0.004634 0.000063 0.008443 -0.000017 0.000198 22 H -0.000135 0.005296 -0.000144 -0.000117 0.000004 -0.000020 23 H 0.004840 -0.038916 -0.004275 -0.001015 -0.000125 -0.000105 13 14 15 16 17 18 1 C -0.001072 0.000183 0.240632 0.002697 -0.001167 0.000060 2 C 0.000091 -0.000101 -0.049113 -0.000009 -0.000205 0.004881 3 C -0.000135 0.000052 -0.022654 0.004840 -0.039375 -0.064501 4 C 0.005296 -0.004634 -0.039793 -0.038916 0.372076 0.225852 5 C -0.037684 -0.033145 0.240632 0.371575 -0.046290 -0.056917 6 C 0.372963 0.365022 -0.049113 -0.033260 0.004939 -0.005270 7 C -0.034815 -0.033042 -0.022654 0.004233 -0.000146 -0.000046 8 C -0.002797 0.004136 -0.039793 0.000198 0.000102 -0.000089 9 H 0.002437 -0.000139 0.003153 -0.000028 -0.000001 -0.000001 10 Cl -0.000102 -0.000095 0.006747 0.000009 -0.000001 -0.000002 11 H -0.006711 -0.001002 -0.000752 -0.000112 0.000004 -0.000008 12 H 0.005041 -0.006066 0.000296 -0.000102 -0.000015 0.000335 13 H 0.573875 -0.032222 0.001591 -0.004545 -0.000144 -0.000117 14 H -0.032222 0.554778 0.006112 -0.002669 0.000063 0.008443 15 S 0.001591 0.006112 15.692075 -0.040068 0.003153 0.006747 16 H -0.004545 -0.002669 -0.040068 0.554137 -0.004275 -0.001015 17 H -0.000144 0.000063 0.003153 -0.004275 0.557018 -0.048287 18 Cl -0.000117 0.008443 0.006747 -0.001015 -0.048287 17.035688 19 H 0.000004 -0.000017 -0.000752 -0.000125 -0.006796 0.000505 20 H -0.000020 0.000198 0.000296 -0.000105 0.005467 -0.000904 21 H -0.000002 -0.000003 0.006112 0.000010 -0.000139 -0.000095 22 H 0.000000 -0.000002 0.001591 -0.000019 0.002437 -0.000102 23 H -0.000019 0.000010 -0.040068 -0.000069 -0.000028 0.000009 19 20 21 22 23 1 C 0.004248 -0.003003 -0.033145 -0.037684 0.371575 2 C -0.031127 -0.036452 0.365022 0.372963 -0.033260 3 C 0.373600 0.378859 -0.033042 -0.034815 0.004233 4 C -0.034225 -0.042535 0.004136 -0.002797 0.000198 5 C 0.004981 -0.005415 0.000183 -0.001072 0.002697 6 C -0.000079 0.002464 -0.000101 0.000091 -0.000009 7 C 0.000162 -0.004232 0.000052 -0.000135 0.004840 8 C -0.000060 0.001869 -0.004634 0.005296 -0.038916 9 H 0.000004 -0.000015 0.000063 -0.000144 -0.004275 10 Cl -0.000008 0.000335 0.008443 -0.000117 -0.001015 11 H -0.000005 0.000209 -0.000017 0.000004 -0.000125 12 H 0.000209 0.007649 0.000198 -0.000020 -0.000105 13 H 0.000004 -0.000020 -0.000002 0.000000 -0.000019 14 H -0.000017 0.000198 -0.000003 -0.000002 0.000010 15 S -0.000752 0.000296 0.006112 0.001591 -0.040068 16 H -0.000125 -0.000105 0.000010 -0.000019 -0.000069 17 H -0.006796 0.005467 -0.000139 0.002437 -0.000028 18 Cl 0.000505 -0.000904 -0.000095 -0.000102 0.000009 19 H 0.565145 -0.032138 -0.001002 -0.006711 -0.000112 20 H -0.032138 0.558538 -0.006066 0.005041 -0.000102 21 H -0.001002 -0.006066 0.554778 -0.032222 -0.002669 22 H -0.006711 0.005041 -0.032222 0.573875 -0.004545 23 H -0.000112 -0.000102 -0.002669 -0.004545 0.554137 Mulliken charges: 1 1 C -0.256721 2 C -0.269174 3 C -0.265136 4 C -0.208432 5 C -0.256721 6 C -0.269174 7 C -0.265136 8 C -0.208432 9 H 0.201609 10 Cl -0.105164 11 H 0.164299 12 H 0.170059 13 H 0.159087 14 H 0.174140 15 S 0.095626 16 H 0.187620 17 H 0.201609 18 Cl -0.105164 19 H 0.164299 20 H 0.170059 21 H 0.174140 22 H 0.159087 23 H 0.187620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069101 2 C 0.064053 3 C 0.069222 4 C -0.006823 5 C -0.069101 6 C 0.064053 7 C 0.069222 8 C -0.006823 10 Cl -0.105164 15 S 0.095626 18 Cl -0.105164 APT charges: 1 1 C 0.129270 2 C 0.073170 3 C 0.024784 4 C 0.477121 5 C 0.129270 6 C 0.073170 7 C 0.024784 8 C 0.477121 9 H -0.043706 10 Cl -0.448277 11 H -0.020000 12 H -0.003415 13 H -0.025480 14 H -0.016609 15 S -0.260415 16 H -0.016651 17 H -0.043706 18 Cl -0.448277 19 H -0.020000 20 H -0.003415 21 H -0.016609 22 H -0.025480 23 H -0.016651 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.112619 2 C 0.031082 3 C 0.001369 4 C 0.433415 5 C 0.112619 6 C 0.031082 7 C 0.001369 8 C 0.433415 10 Cl -0.448277 15 S -0.260415 18 Cl -0.448277 Electronic spatial extent (au): = 2600.2179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.7607 Tot= 0.7607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.3606 YY= -83.7360 ZZ= -92.0808 XY= 4.4497 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9681 YY= 7.6564 ZZ= -0.6883 XY= 4.4497 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -15.7677 XYY= -0.0000 XXY= -0.0000 XXZ= 18.3287 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0232 XYZ= -7.5724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2090.2514 YYYY= -695.5940 ZZZZ= -758.8670 XXXY= 220.0008 XXXZ= 0.0000 YYYX= 184.6273 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -441.1156 XXZZ= -447.9339 YYZZ= -232.7100 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 48.7169 N-N= 9.678691218772D+02 E-N=-5.790576806258D+03 KE= 1.623437709712D+03 Symmetry A KE= 9.341036577210D+02 Symmetry B KE= 6.893340519905D+02 Exact polarizability: 130.216 -15.765 107.142 0.000 0.000 109.636 Approx polarizability: 181.657 -26.020 161.679 0.000 -0.000 177.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.3056 -0.0044 -0.0041 -0.0034 3.5358 9.9127 Low frequencies --- 66.6732 121.8054 215.6973 Diagonal vibrational polarizability: 16.0893647 5.8573365 10.8546684 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 66.6724 121.7914 215.6971 Red. masses -- 10.4646 4.5931 5.5674 Frc consts -- 0.0274 0.0401 0.1526 IR Inten -- 0.8463 2.4480 2.2305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.10 -0.00 -0.03 -0.04 0.05 0.11 -0.01 2 6 -0.04 0.07 -0.20 -0.05 -0.06 0.04 0.17 0.05 -0.09 3 6 -0.09 0.10 -0.11 -0.16 -0.12 0.14 0.13 -0.03 -0.12 4 6 -0.05 0.03 0.00 -0.07 0.01 0.08 0.04 -0.13 -0.06 5 6 0.03 0.02 -0.10 -0.00 -0.03 0.04 -0.05 -0.11 -0.01 6 6 0.04 -0.07 -0.20 -0.05 -0.06 -0.04 -0.17 -0.05 -0.09 7 6 0.09 -0.10 -0.11 -0.16 -0.12 -0.14 -0.13 0.03 -0.12 8 6 0.05 -0.03 0.00 -0.07 0.01 -0.08 -0.04 0.13 -0.06 9 1 -0.06 0.02 0.07 -0.16 0.13 -0.07 -0.04 0.23 -0.12 10 17 0.25 -0.02 0.21 0.11 0.11 0.04 -0.10 -0.10 0.11 11 1 0.09 -0.10 -0.11 -0.21 -0.15 -0.32 -0.20 0.09 -0.15 12 1 0.15 -0.17 -0.10 -0.28 -0.24 -0.03 -0.10 -0.03 -0.10 13 1 0.02 0.02 -0.27 0.06 -0.09 -0.08 -0.21 0.03 -0.15 14 1 0.03 -0.16 -0.26 -0.09 -0.03 0.02 -0.27 -0.14 -0.08 15 16 0.00 0.00 -0.10 0.02 -0.06 -0.00 -0.00 -0.00 0.00 16 1 0.10 0.09 -0.10 0.04 -0.01 0.07 -0.11 -0.15 -0.04 17 1 0.06 -0.02 0.07 -0.16 0.13 0.07 0.04 -0.23 -0.12 18 17 -0.25 0.02 0.21 0.11 0.11 -0.04 0.10 0.10 0.11 19 1 -0.09 0.10 -0.11 -0.21 -0.15 0.32 0.20 -0.09 -0.15 20 1 -0.15 0.17 -0.10 -0.28 -0.24 0.03 0.10 0.03 -0.10 21 1 -0.03 0.16 -0.26 -0.09 -0.03 -0.02 0.27 0.14 -0.08 22 1 -0.02 -0.02 -0.27 0.06 -0.09 0.08 0.21 -0.03 -0.15 23 1 -0.10 -0.09 -0.10 0.04 -0.01 -0.07 0.11 0.15 -0.04 4 5 6 B B A Frequencies -- 228.8206 264.0833 266.6640 Red. masses -- 3.4040 5.6983 4.1493 Frc consts -- 0.1050 0.2341 0.1738 IR Inten -- 4.4388 2.9882 0.9443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.06 -0.05 -0.06 -0.11 -0.10 -0.07 -0.06 2 6 -0.09 -0.09 0.12 -0.17 0.01 -0.04 -0.12 -0.14 0.04 3 6 0.06 -0.04 -0.08 -0.06 0.11 -0.06 0.06 -0.04 -0.09 4 6 -0.00 -0.09 -0.07 -0.07 -0.01 0.04 0.16 0.02 -0.07 5 6 -0.04 -0.08 -0.06 -0.05 -0.06 0.11 0.10 0.07 -0.06 6 6 -0.09 -0.09 -0.12 -0.17 0.01 0.04 0.12 0.14 0.04 7 6 0.06 -0.04 0.08 -0.06 0.11 0.06 -0.06 0.04 -0.09 8 6 -0.00 -0.09 0.07 -0.07 -0.01 -0.04 -0.16 -0.02 -0.07 9 1 -0.00 -0.15 0.11 -0.10 -0.07 0.02 -0.25 0.02 -0.01 10 17 0.02 0.09 -0.06 0.01 -0.04 0.09 -0.05 0.06 0.09 11 1 0.10 -0.01 0.23 -0.05 0.18 0.24 0.03 -0.07 -0.13 12 1 0.23 -0.00 -0.02 0.05 0.24 -0.06 -0.18 0.10 -0.07 13 1 -0.24 0.07 -0.19 -0.25 0.11 -0.01 0.26 -0.04 0.13 14 1 -0.10 -0.27 -0.25 -0.24 -0.11 0.01 0.14 0.33 0.17 15 16 0.01 0.07 0.00 0.27 0.05 0.00 0.00 0.00 -0.05 16 1 -0.07 -0.08 -0.10 -0.02 -0.12 0.21 0.04 0.01 -0.07 17 1 -0.00 -0.15 -0.11 -0.10 -0.07 -0.02 0.25 -0.02 -0.01 18 17 0.02 0.09 0.06 0.01 -0.04 -0.09 0.05 -0.06 0.09 19 1 0.10 -0.01 -0.23 -0.05 0.18 -0.24 -0.03 0.07 -0.13 20 1 0.23 -0.00 0.02 0.05 0.24 0.06 0.18 -0.10 -0.07 21 1 -0.10 -0.27 0.25 -0.24 -0.11 -0.01 -0.14 -0.33 0.17 22 1 -0.24 0.07 0.19 -0.25 0.11 0.01 -0.26 0.04 0.13 23 1 -0.07 -0.08 0.10 -0.02 -0.12 -0.21 -0.04 -0.01 -0.07 7 8 9 A A B Frequencies -- 292.8212 307.3402 324.9148 Red. masses -- 3.2126 3.6581 3.2617 Frc consts -- 0.1623 0.2036 0.2029 IR Inten -- 0.0443 0.1164 3.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 -0.03 -0.04 0.07 -0.01 -0.04 0.04 2 6 -0.01 0.01 0.15 -0.02 0.09 -0.06 0.07 -0.01 -0.12 3 6 0.09 0.00 -0.06 0.11 0.21 -0.09 -0.06 -0.12 -0.09 4 6 -0.01 -0.03 -0.11 0.04 0.06 0.02 0.01 -0.05 -0.09 5 6 -0.06 -0.06 0.02 0.03 0.04 0.07 -0.01 -0.04 -0.04 6 6 0.01 -0.01 0.15 0.02 -0.09 -0.06 0.07 -0.01 0.12 7 6 -0.09 -0.00 -0.06 -0.11 -0.21 -0.09 -0.06 -0.12 0.09 8 6 0.01 0.03 -0.11 -0.04 -0.06 0.02 0.01 -0.05 0.09 9 1 0.02 0.10 -0.16 -0.06 0.04 -0.03 0.02 -0.04 0.08 10 17 0.10 -0.06 -0.03 -0.02 0.05 -0.03 -0.04 0.03 0.01 11 1 -0.15 0.02 -0.14 -0.13 -0.28 -0.27 -0.07 -0.19 -0.12 12 1 -0.22 0.02 -0.02 -0.17 -0.34 0.02 -0.20 -0.23 0.20 13 1 0.15 -0.22 0.28 0.14 -0.05 -0.18 0.16 -0.18 0.24 14 1 0.06 0.22 0.29 -0.03 -0.12 -0.05 0.19 0.18 0.17 15 16 -0.00 -0.00 0.04 -0.00 -0.00 0.12 0.09 0.13 -0.00 16 1 -0.10 -0.09 0.01 0.06 0.08 0.05 -0.08 -0.08 -0.06 17 1 -0.02 -0.10 -0.16 0.06 -0.04 -0.03 0.02 -0.04 -0.08 18 17 -0.10 0.06 -0.03 0.02 -0.05 -0.03 -0.04 0.03 -0.01 19 1 0.15 -0.02 -0.14 0.13 0.28 -0.27 -0.07 -0.19 0.12 20 1 0.22 -0.02 -0.02 0.17 0.34 0.02 -0.20 -0.23 -0.20 21 1 -0.06 -0.22 0.29 0.03 0.12 -0.05 0.19 0.18 -0.17 22 1 -0.15 0.22 0.28 -0.14 0.05 -0.18 0.16 -0.18 -0.24 23 1 0.10 0.09 0.01 -0.06 -0.08 0.05 -0.08 -0.08 0.06 10 11 12 B A A Frequencies -- 332.0460 398.0827 433.5709 Red. masses -- 9.1048 5.7966 4.2017 Frc consts -- 0.5914 0.5412 0.4654 IR Inten -- 12.7153 1.1921 1.0973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.05 -0.08 0.16 -0.05 -0.08 -0.07 0.03 2 6 -0.08 0.03 -0.15 -0.16 0.14 -0.03 0.06 -0.13 -0.07 3 6 -0.08 0.03 -0.05 -0.20 -0.08 -0.12 0.02 -0.11 -0.02 4 6 -0.04 -0.07 0.08 -0.05 -0.10 -0.06 0.13 0.03 -0.04 5 6 -0.16 0.03 0.05 0.08 -0.16 -0.05 0.08 0.07 0.03 6 6 -0.08 0.03 0.15 0.16 -0.14 -0.03 -0.06 0.13 -0.07 7 6 -0.08 0.03 0.05 0.20 0.08 -0.12 -0.02 0.11 -0.02 8 6 -0.04 -0.07 -0.08 0.05 0.10 -0.06 -0.13 -0.03 -0.04 9 1 0.01 -0.14 -0.08 0.03 0.07 -0.02 -0.11 -0.07 -0.04 10 17 0.20 -0.10 -0.11 -0.04 0.04 0.01 0.07 -0.04 -0.04 11 1 -0.10 0.08 0.12 0.18 0.15 -0.01 0.09 0.07 0.13 12 1 -0.13 0.16 0.01 0.26 0.10 -0.17 0.02 0.24 -0.11 13 1 -0.03 -0.11 0.27 0.14 -0.23 0.07 -0.16 0.35 -0.24 14 1 0.03 0.19 0.19 0.13 -0.03 0.08 -0.21 -0.12 -0.15 15 16 -0.15 0.20 0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.19 16 1 -0.26 0.02 -0.04 0.06 -0.04 -0.21 -0.00 0.03 -0.01 17 1 0.01 -0.14 0.08 -0.03 -0.07 -0.02 0.11 0.07 -0.04 18 17 0.20 -0.10 0.11 0.04 -0.04 0.01 -0.07 0.04 -0.04 19 1 -0.10 0.08 -0.12 -0.18 -0.15 -0.01 -0.09 -0.07 0.13 20 1 -0.13 0.16 -0.01 -0.26 -0.10 -0.17 -0.02 -0.24 -0.11 21 1 0.03 0.19 -0.19 -0.13 0.03 0.08 0.21 0.12 -0.15 22 1 -0.03 -0.11 -0.27 -0.14 0.23 0.07 0.16 -0.35 -0.24 23 1 -0.26 0.02 0.04 -0.06 0.04 -0.21 0.00 -0.03 -0.01 13 14 15 B B A Frequencies -- 471.6831 623.0738 646.2809 Red. masses -- 2.2586 4.6859 2.4750 Frc consts -- 0.2961 1.0718 0.6091 IR Inten -- 7.0159 32.9664 0.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.03 -0.04 0.23 -0.05 0.04 0.08 2 6 0.07 -0.09 -0.01 0.01 0.17 0.09 0.03 0.13 0.05 3 6 0.07 0.03 0.09 -0.05 0.05 0.03 0.00 0.02 -0.00 4 6 -0.07 -0.06 0.09 -0.17 -0.03 -0.09 0.08 0.12 -0.09 5 6 -0.03 -0.04 -0.01 -0.03 -0.04 -0.23 0.05 -0.04 0.08 6 6 0.07 -0.09 0.01 0.01 0.17 -0.09 -0.03 -0.13 0.05 7 6 0.07 0.03 -0.09 -0.05 0.05 -0.03 -0.00 -0.02 -0.00 8 6 -0.07 -0.06 -0.09 -0.17 -0.03 0.09 -0.08 -0.12 -0.09 9 1 -0.13 -0.02 -0.07 -0.11 0.03 0.00 -0.10 -0.06 -0.12 10 17 -0.02 0.03 0.02 0.04 -0.02 -0.03 -0.00 0.02 0.01 11 1 0.14 0.08 0.20 0.14 -0.10 0.06 0.07 0.09 0.40 12 1 0.19 0.25 -0.26 -0.03 0.12 -0.07 0.16 0.28 -0.23 13 1 0.16 -0.28 0.16 0.05 -0.10 0.16 -0.03 -0.05 -0.04 14 1 0.13 0.14 0.15 0.13 0.45 0.02 -0.12 -0.21 0.06 15 16 -0.00 0.05 0.00 0.08 -0.09 0.00 0.00 -0.00 -0.06 16 1 0.03 0.05 -0.04 0.01 -0.10 -0.14 0.06 -0.04 0.10 17 1 -0.13 -0.02 0.07 -0.11 0.03 -0.00 0.10 0.06 -0.12 18 17 -0.02 0.03 -0.02 0.04 -0.02 0.03 0.00 -0.02 0.01 19 1 0.14 0.08 -0.20 0.14 -0.10 -0.06 -0.07 -0.09 0.40 20 1 0.19 0.25 0.26 -0.03 0.12 0.07 -0.16 -0.28 -0.23 21 1 0.13 0.14 -0.15 0.13 0.45 -0.02 0.12 0.21 0.06 22 1 0.16 -0.28 -0.16 0.05 -0.10 -0.16 0.03 0.05 -0.04 23 1 0.03 0.05 0.04 0.01 -0.10 0.14 -0.06 0.04 0.10 16 17 18 A B B Frequencies -- 679.9435 715.0921 740.9909 Red. masses -- 4.8479 5.0401 4.0597 Frc consts -- 1.3205 1.5185 1.3133 IR Inten -- 33.6200 3.1240 53.9048 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.15 -0.10 0.27 -0.24 0.07 -0.00 -0.03 0.01 2 6 0.05 -0.02 -0.03 -0.03 0.03 -0.02 -0.03 -0.18 -0.01 3 6 -0.00 0.03 0.00 -0.09 0.10 0.01 -0.01 0.04 0.04 4 6 -0.11 0.13 -0.15 0.02 -0.01 0.02 -0.04 0.24 -0.18 5 6 -0.24 0.15 -0.10 0.27 -0.24 -0.07 -0.00 -0.03 -0.01 6 6 -0.05 0.02 -0.03 -0.03 0.03 0.02 -0.03 -0.18 0.01 7 6 0.00 -0.03 0.00 -0.09 0.10 -0.01 -0.01 0.04 -0.04 8 6 0.11 -0.13 -0.15 0.02 -0.01 -0.02 -0.04 0.24 0.18 9 1 0.06 -0.06 -0.15 0.04 0.09 -0.09 -0.04 0.23 0.19 10 17 -0.04 0.03 0.05 -0.01 -0.00 0.01 0.02 -0.03 -0.04 11 1 0.03 0.06 0.24 -0.05 0.05 -0.04 -0.15 0.20 0.02 12 1 0.12 0.17 -0.15 -0.17 0.14 0.00 0.20 -0.12 -0.05 13 1 0.01 -0.11 0.07 -0.14 0.05 0.07 0.10 -0.32 0.07 14 1 0.18 0.21 -0.07 -0.24 -0.06 0.13 -0.04 0.01 0.16 15 16 0.00 -0.00 0.11 -0.10 0.10 0.00 0.02 0.02 0.00 16 1 -0.23 0.16 -0.10 0.28 -0.27 -0.02 0.10 0.06 0.01 17 1 -0.06 0.06 -0.15 0.04 0.09 0.09 -0.04 0.23 -0.19 18 17 0.04 -0.03 0.05 -0.01 -0.00 -0.01 0.02 -0.03 0.04 19 1 -0.03 -0.06 0.24 -0.05 0.05 0.04 -0.15 0.20 -0.02 20 1 -0.12 -0.17 -0.15 -0.17 0.14 -0.00 0.20 -0.12 0.05 21 1 -0.18 -0.21 -0.07 -0.24 -0.06 -0.13 -0.04 0.01 -0.16 22 1 -0.01 0.11 0.07 -0.14 0.05 -0.07 0.10 -0.32 -0.07 23 1 0.23 -0.16 -0.10 0.28 -0.27 0.02 0.10 0.06 -0.01 19 20 21 A A B Frequencies -- 762.1360 800.7531 817.3471 Red. masses -- 2.0841 3.4185 3.1201 Frc consts -- 0.7132 1.2915 1.2281 IR Inten -- 18.6167 0.1212 53.8863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.04 0.04 -0.06 0.21 -0.06 0.02 0.13 2 6 0.03 0.05 -0.05 0.02 -0.08 -0.03 -0.11 -0.04 0.01 3 6 0.03 0.02 -0.01 -0.06 -0.04 -0.18 -0.04 0.04 0.04 4 6 0.11 -0.06 0.13 -0.09 -0.01 0.05 0.22 -0.02 0.06 5 6 -0.04 0.05 -0.04 -0.04 0.06 0.21 -0.06 0.02 -0.13 6 6 -0.03 -0.05 -0.05 -0.02 0.08 -0.03 -0.11 -0.04 -0.01 7 6 -0.03 -0.02 -0.01 0.06 0.04 -0.18 -0.04 0.04 -0.04 8 6 -0.11 0.06 0.13 0.09 0.01 0.05 0.22 -0.02 -0.06 9 1 -0.12 0.08 0.12 0.10 0.14 -0.04 0.25 -0.01 -0.08 10 17 0.01 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.01 0.01 11 1 0.03 0.05 0.30 0.11 0.07 -0.02 -0.22 0.22 -0.05 12 1 0.24 0.05 -0.16 0.21 0.04 -0.25 0.04 -0.01 -0.05 13 1 0.16 -0.32 0.11 0.20 -0.01 -0.06 -0.03 -0.27 0.18 14 1 0.09 0.26 0.10 -0.10 0.20 0.14 -0.02 0.23 0.12 15 16 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 -0.03 -0.00 16 1 -0.05 0.06 -0.07 0.04 0.02 0.35 -0.17 -0.06 -0.18 17 1 0.12 -0.08 0.12 -0.10 -0.14 -0.04 0.25 -0.01 0.08 18 17 -0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.01 19 1 -0.03 -0.05 0.30 -0.11 -0.07 -0.02 -0.22 0.22 0.05 20 1 -0.24 -0.05 -0.16 -0.21 -0.04 -0.25 0.04 -0.01 0.05 21 1 -0.09 -0.26 0.10 0.10 -0.20 0.14 -0.02 0.23 -0.12 22 1 -0.16 0.32 0.11 -0.20 0.01 -0.06 -0.03 -0.27 -0.18 23 1 0.05 -0.06 -0.07 -0.04 -0.02 0.35 -0.17 -0.06 0.18 22 23 24 B B A Frequencies -- 871.8019 910.8965 928.2499 Red. masses -- 2.5888 1.7742 2.3001 Frc consts -- 1.1593 0.8674 1.1677 IR Inten -- 4.0064 13.1670 0.2960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.09 0.06 0.03 -0.08 0.13 -0.04 0.05 2 6 -0.04 0.08 0.01 -0.06 0.06 0.04 -0.09 0.01 0.06 3 6 0.11 0.04 0.14 -0.05 -0.09 0.00 -0.07 0.04 -0.01 4 6 0.03 -0.02 -0.07 0.04 -0.02 -0.04 0.10 -0.09 -0.02 5 6 -0.06 -0.10 0.09 0.06 0.03 0.08 -0.13 0.04 0.05 6 6 -0.04 0.08 -0.01 -0.06 0.06 -0.04 0.09 -0.01 0.06 7 6 0.11 0.04 -0.14 -0.05 -0.09 -0.00 0.07 -0.04 -0.01 8 6 0.03 -0.02 0.07 0.04 -0.02 0.04 -0.10 0.09 -0.02 9 1 -0.02 -0.15 0.20 0.01 0.03 0.03 -0.14 0.23 -0.07 10 17 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 11 1 0.12 -0.08 -0.39 0.03 -0.01 0.37 0.15 -0.12 0.00 12 1 0.03 -0.22 0.03 0.31 0.03 -0.22 -0.05 0.05 -0.00 13 1 0.00 -0.01 0.06 0.25 -0.11 -0.05 -0.07 0.26 -0.12 14 1 -0.12 0.16 0.12 -0.04 0.26 0.11 0.13 -0.30 -0.20 15 16 -0.01 0.02 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 16 1 -0.13 -0.21 0.14 0.00 -0.08 0.14 -0.28 -0.05 -0.03 17 1 -0.02 -0.15 -0.20 0.01 0.03 -0.03 0.14 -0.23 -0.07 18 17 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 19 1 0.12 -0.08 0.39 0.03 -0.01 -0.37 -0.15 0.12 0.00 20 1 0.03 -0.22 -0.03 0.31 0.03 0.22 0.05 -0.05 -0.00 21 1 -0.12 0.16 -0.12 -0.04 0.26 -0.11 -0.13 0.30 -0.20 22 1 0.00 -0.01 -0.06 0.25 -0.11 0.05 0.07 -0.26 -0.12 23 1 -0.13 -0.21 -0.14 0.00 -0.08 -0.14 0.28 0.05 -0.03 25 26 27 A B A Frequencies -- 963.3999 1021.4311 1021.9584 Red. masses -- 2.4900 1.8103 2.1094 Frc consts -- 1.3617 1.1128 1.2980 IR Inten -- 5.4271 6.6917 0.4504 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.01 0.01 -0.01 -0.05 -0.03 0.06 0.04 2 6 0.08 -0.12 -0.02 -0.01 -0.02 0.12 -0.08 -0.05 -0.08 3 6 -0.09 0.11 0.01 0.00 0.06 -0.10 0.10 0.05 0.09 4 6 0.05 0.05 -0.01 -0.03 0.00 0.05 -0.05 -0.06 -0.05 5 6 -0.02 -0.15 -0.01 0.01 -0.01 0.05 0.03 -0.06 0.04 6 6 -0.08 0.12 -0.02 -0.01 -0.02 -0.12 0.08 0.05 -0.08 7 6 0.09 -0.11 0.01 0.00 0.06 0.10 -0.10 -0.05 0.09 8 6 -0.05 -0.05 -0.01 -0.03 0.00 -0.05 0.05 0.06 -0.05 9 1 -0.02 -0.03 -0.05 0.04 -0.25 0.05 0.08 0.22 -0.17 10 17 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 11 1 0.29 -0.30 0.05 -0.10 0.05 -0.14 -0.08 0.06 0.35 12 1 0.13 -0.11 -0.01 -0.04 -0.17 0.24 0.06 0.16 -0.08 13 1 -0.07 -0.04 0.14 0.10 -0.27 0.07 0.20 0.03 -0.13 14 1 -0.02 0.24 0.03 0.19 0.27 -0.05 0.25 0.08 -0.20 15 16 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 16 1 -0.12 -0.34 0.09 0.20 0.07 0.16 0.07 -0.10 0.13 17 1 0.02 0.03 -0.05 0.04 -0.25 -0.05 -0.08 -0.22 -0.17 18 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 19 1 -0.29 0.30 0.05 -0.10 0.05 0.14 0.08 -0.06 0.35 20 1 -0.13 0.11 -0.01 -0.04 -0.17 -0.24 -0.06 -0.16 -0.08 21 1 0.02 -0.24 0.03 0.19 0.27 0.05 -0.25 -0.08 -0.20 22 1 0.07 0.04 0.14 0.10 -0.27 -0.07 -0.20 -0.03 -0.13 23 1 0.12 0.34 0.09 0.20 0.07 -0.16 -0.07 0.10 0.13 28 29 30 B A B Frequencies -- 1089.8548 1103.3375 1117.7827 Red. masses -- 2.3549 2.3855 1.5843 Frc consts -- 1.6480 1.7110 1.1663 IR Inten -- 0.6827 5.4326 2.4350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 -0.05 -0.02 -0.10 0.07 0.08 -0.01 2 6 -0.12 0.02 -0.05 0.01 -0.06 0.12 -0.04 -0.03 -0.02 3 6 0.12 -0.10 -0.03 0.03 0.11 -0.07 0.01 0.04 0.02 4 6 -0.04 0.07 0.08 -0.10 -0.04 0.04 -0.04 -0.08 -0.04 5 6 0.03 0.02 -0.06 0.05 0.02 -0.10 0.07 0.08 0.01 6 6 -0.12 0.02 0.05 -0.01 0.06 0.12 -0.04 -0.03 0.02 7 6 0.12 -0.10 0.03 -0.03 -0.11 -0.07 0.01 0.04 -0.02 8 6 -0.04 0.07 -0.08 0.10 0.04 0.04 -0.04 -0.08 0.04 9 1 0.01 0.19 -0.20 -0.14 0.18 0.17 0.05 -0.23 0.06 10 17 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 11 1 0.23 -0.23 -0.03 -0.00 0.02 0.28 0.08 -0.07 -0.09 12 1 0.08 -0.15 0.08 0.18 0.09 -0.25 -0.00 -0.08 0.05 13 1 -0.24 -0.10 0.24 -0.07 0.25 -0.05 0.00 -0.06 0.02 14 1 -0.07 0.11 0.08 -0.22 -0.18 0.10 -0.34 0.00 0.28 15 16 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 16 1 0.21 0.01 0.16 0.06 0.02 -0.10 0.09 0.34 -0.26 17 1 0.01 0.19 0.20 0.14 -0.18 0.17 0.05 -0.23 -0.06 18 17 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 19 1 0.23 -0.23 0.03 0.00 -0.02 0.28 0.08 -0.07 0.09 20 1 0.08 -0.15 -0.08 -0.18 -0.09 -0.25 -0.00 -0.08 -0.05 21 1 -0.07 0.11 -0.08 0.22 0.18 0.10 -0.34 0.00 -0.28 22 1 -0.24 -0.10 -0.24 0.07 -0.25 -0.05 0.00 -0.06 -0.02 23 1 0.21 0.01 -0.16 -0.06 -0.02 -0.10 0.09 0.34 0.26 31 32 33 A A B Frequencies -- 1157.9265 1192.2677 1200.5059 Red. masses -- 1.6207 1.5398 1.3029 Frc consts -- 1.2803 1.2896 1.1064 IR Inten -- 0.1719 0.2846 15.3642 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.02 -0.06 -0.06 0.02 -0.01 0.05 0.07 2 6 -0.05 0.00 -0.03 0.06 0.01 -0.01 0.00 -0.01 -0.05 3 6 0.05 -0.03 -0.04 -0.05 0.03 0.05 0.00 0.00 0.04 4 6 -0.02 0.07 0.09 -0.01 -0.07 -0.06 -0.03 -0.03 -0.02 5 6 -0.05 -0.06 -0.02 0.06 0.06 0.02 -0.01 0.05 -0.07 6 6 0.05 -0.00 -0.03 -0.06 -0.01 -0.01 0.00 -0.01 0.05 7 6 -0.05 0.03 -0.04 0.05 -0.03 0.05 0.00 0.00 -0.04 8 6 0.02 -0.07 0.09 0.01 0.07 -0.06 -0.03 -0.03 0.02 9 1 -0.03 0.17 -0.02 -0.01 0.34 -0.22 0.19 -0.24 -0.04 10 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.19 -0.18 0.01 0.19 -0.20 -0.01 -0.17 0.18 -0.02 12 1 -0.32 0.35 -0.08 -0.08 0.03 0.07 0.09 -0.08 -0.03 13 1 -0.24 0.01 0.14 -0.17 -0.11 0.17 0.06 0.08 -0.08 14 1 0.05 -0.04 -0.06 -0.07 0.09 0.09 0.00 -0.09 -0.01 15 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 16 1 0.20 0.12 0.05 0.22 0.29 -0.05 0.25 -0.16 0.44 17 1 0.03 -0.17 -0.02 0.01 -0.34 -0.22 0.19 -0.24 0.04 18 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.19 0.18 0.01 -0.19 0.20 -0.01 -0.17 0.18 0.02 20 1 0.32 -0.35 -0.08 0.08 -0.03 0.07 0.09 -0.08 0.03 21 1 -0.05 0.04 -0.06 0.07 -0.09 0.09 0.00 -0.09 0.01 22 1 0.24 -0.01 0.14 0.17 0.11 0.17 0.06 0.08 0.08 23 1 -0.20 -0.12 0.05 -0.22 -0.29 -0.05 0.25 -0.16 -0.44 34 35 36 A B B Frequencies -- 1221.9769 1244.3343 1284.7157 Red. masses -- 1.1404 1.2242 1.2323 Frc consts -- 1.0033 1.1168 1.1983 IR Inten -- 0.0646 13.4982 0.7808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.02 -0.05 0.00 -0.01 0.03 -0.02 2 6 0.04 0.02 0.01 0.02 0.01 -0.00 0.00 -0.05 0.04 3 6 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 4 6 -0.01 0.00 -0.01 -0.04 0.05 0.03 0.01 -0.01 -0.05 5 6 0.02 0.03 -0.02 -0.02 -0.05 -0.00 -0.01 0.03 0.02 6 6 -0.04 -0.02 0.01 0.02 0.01 0.00 0.00 -0.05 -0.04 7 6 0.04 -0.01 -0.01 -0.01 0.01 0.02 -0.02 0.03 -0.00 8 6 0.01 -0.00 -0.01 -0.04 0.05 -0.03 0.01 -0.01 0.05 9 1 -0.28 0.12 0.17 0.36 -0.13 -0.29 0.28 0.06 -0.23 10 17 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.15 0.15 -0.07 0.05 -0.05 0.02 0.28 -0.27 0.01 12 1 -0.08 0.04 0.01 0.21 -0.20 0.04 -0.27 0.25 -0.00 13 1 -0.11 -0.04 0.08 0.21 0.04 -0.15 -0.02 -0.09 0.02 14 1 0.27 0.04 -0.18 -0.14 -0.04 0.09 -0.01 0.02 0.02 15 16 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.12 -0.21 0.36 -0.19 -0.06 -0.18 -0.03 -0.14 0.20 17 1 0.28 -0.12 0.17 0.36 -0.13 0.29 0.28 0.06 0.23 18 17 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 19 1 0.15 -0.15 -0.07 0.05 -0.05 -0.02 0.28 -0.27 -0.01 20 1 0.08 -0.04 0.01 0.21 -0.20 -0.04 -0.27 0.25 0.00 21 1 -0.27 -0.04 -0.18 -0.14 -0.04 -0.09 -0.01 0.02 -0.02 22 1 0.11 0.04 0.08 0.21 0.04 0.15 -0.02 -0.09 -0.02 23 1 -0.12 0.21 0.36 -0.19 -0.06 0.18 -0.03 -0.14 -0.20 37 38 39 A A B Frequencies -- 1288.4263 1299.1994 1312.5654 Red. masses -- 1.2091 1.2703 1.2311 Frc consts -- 1.1826 1.2633 1.2496 IR Inten -- 13.8938 0.7680 6.4971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.04 0.06 -0.01 -0.06 0.03 -0.01 -0.04 2 6 0.00 -0.00 0.04 -0.03 0.02 0.00 -0.03 0.01 -0.02 3 6 0.01 0.02 -0.04 0.02 -0.04 0.03 -0.01 -0.03 0.05 4 6 0.04 -0.03 0.03 0.01 -0.02 -0.03 -0.02 0.02 -0.03 5 6 0.00 0.02 -0.04 -0.06 0.01 -0.06 0.03 -0.01 0.04 6 6 -0.00 0.00 0.04 0.03 -0.02 0.00 -0.03 0.01 0.02 7 6 -0.01 -0.02 -0.04 -0.02 0.04 0.03 -0.01 -0.03 -0.05 8 6 -0.04 0.03 0.03 -0.01 0.02 -0.03 -0.02 0.02 0.03 9 1 0.45 -0.20 -0.28 -0.07 -0.00 0.04 0.28 -0.24 -0.08 10 17 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.03 0.04 0.03 0.19 -0.19 -0.00 -0.06 0.06 0.04 12 1 0.08 -0.04 -0.07 0.10 -0.13 0.06 0.01 0.04 -0.10 13 1 -0.16 0.04 0.10 0.19 0.02 -0.15 -0.27 0.01 0.18 14 1 0.14 -0.05 -0.12 -0.23 -0.07 0.16 0.34 0.04 -0.25 15 16 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 16 1 0.18 -0.02 0.20 0.28 -0.07 0.39 0.00 0.15 -0.18 17 1 -0.45 0.20 -0.28 0.07 0.00 0.04 0.28 -0.24 0.08 18 17 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.03 -0.04 0.03 -0.19 0.19 -0.00 -0.06 0.06 -0.04 20 1 -0.08 0.04 -0.07 -0.10 0.13 0.06 0.01 0.04 0.10 21 1 -0.14 0.05 -0.12 0.23 0.07 0.16 0.34 0.04 0.25 22 1 0.16 -0.04 0.10 -0.19 -0.02 -0.15 -0.27 0.01 -0.18 23 1 -0.18 0.02 0.20 -0.28 0.07 0.39 0.00 0.15 0.18 40 41 42 B A A Frequencies -- 1326.5249 1349.5609 1378.9309 Red. masses -- 1.6186 1.2314 1.3067 Frc consts -- 1.6781 1.3214 1.4639 IR Inten -- 1.8918 0.0125 0.0717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.01 0.04 0.06 0.02 0.02 0.00 -0.03 2 6 0.06 0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.02 -0.03 3 6 -0.06 -0.03 -0.00 0.02 -0.02 -0.01 -0.06 0.03 0.02 4 6 0.06 0.05 0.02 0.03 0.03 -0.02 0.03 0.05 0.03 5 6 -0.09 -0.06 -0.01 -0.04 -0.06 0.02 -0.02 -0.00 -0.03 6 6 0.06 0.03 -0.02 0.02 0.03 0.02 0.04 0.02 -0.03 7 6 -0.06 -0.03 0.00 -0.02 0.02 -0.01 0.06 -0.03 0.02 8 6 0.06 0.05 -0.02 -0.03 -0.03 -0.02 -0.03 -0.05 0.03 9 1 0.07 -0.21 0.14 -0.17 0.09 0.03 0.04 0.31 -0.27 10 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.14 -0.17 0.11 -0.10 0.10 -0.01 -0.30 0.31 -0.03 12 1 0.07 0.05 -0.10 0.33 -0.31 0.01 -0.05 -0.00 0.06 13 1 -0.16 0.04 0.10 -0.15 0.08 0.08 0.00 0.01 0.01 14 1 -0.19 -0.06 0.11 0.12 0.01 -0.09 -0.28 -0.02 0.19 15 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.37 0.30 0.09 0.24 0.32 -0.09 0.01 -0.06 0.06 17 1 0.07 -0.21 -0.14 0.17 -0.09 0.03 -0.04 -0.31 -0.27 18 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.14 -0.17 -0.11 0.10 -0.10 -0.01 0.30 -0.31 -0.03 20 1 0.07 0.05 0.10 -0.33 0.31 0.01 0.05 0.00 0.06 21 1 -0.19 -0.06 -0.11 -0.12 -0.01 -0.09 0.28 0.02 0.19 22 1 -0.16 0.04 -0.10 0.15 -0.08 0.08 -0.00 -0.01 0.01 23 1 0.37 0.30 -0.09 -0.24 -0.32 -0.09 -0.01 0.06 0.06 43 44 45 B A B Frequencies -- 1387.9640 1407.8887 1410.4483 Red. masses -- 1.3612 1.3675 1.3130 Frc consts -- 1.5450 1.5970 1.5390 IR Inten -- 5.3869 3.1931 0.5569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.02 0.05 -0.02 -0.01 -0.03 0.03 2 6 -0.00 0.03 0.03 0.08 -0.01 0.05 -0.09 -0.00 -0.06 3 6 0.07 -0.06 -0.02 -0.05 0.01 -0.00 0.01 0.01 0.01 4 6 -0.01 -0.02 -0.04 0.02 0.01 0.02 0.02 0.02 0.01 5 6 -0.03 -0.04 0.02 -0.02 -0.05 -0.02 -0.01 -0.03 -0.03 6 6 -0.00 0.03 -0.03 -0.08 0.01 0.05 -0.09 -0.00 0.06 7 6 0.07 -0.06 0.02 0.05 -0.01 -0.00 0.01 0.01 -0.01 8 6 -0.01 -0.02 0.04 -0.02 -0.01 0.02 0.02 0.02 -0.01 9 1 0.13 0.17 -0.21 0.04 0.02 -0.06 -0.03 -0.11 0.12 10 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.28 0.28 -0.01 -0.03 0.06 -0.03 0.15 -0.14 -0.03 12 1 -0.26 0.23 0.01 -0.19 0.12 0.03 -0.13 0.13 -0.01 13 1 0.11 0.01 -0.07 0.43 0.04 -0.31 0.41 0.04 -0.30 14 1 -0.14 0.06 0.10 0.15 0.03 -0.12 0.20 0.01 -0.16 15 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.16 0.21 -0.05 0.21 0.23 -0.08 0.16 0.16 -0.06 17 1 0.13 0.17 0.21 -0.04 -0.02 -0.06 -0.03 -0.11 -0.12 18 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.28 0.28 0.01 0.03 -0.06 -0.03 0.15 -0.14 0.03 20 1 -0.26 0.23 -0.01 0.19 -0.12 0.03 -0.13 0.13 0.01 21 1 -0.14 0.06 -0.10 -0.15 -0.03 -0.12 0.20 0.01 0.16 22 1 0.11 0.01 0.07 -0.43 -0.04 -0.31 0.41 0.04 0.30 23 1 0.16 0.21 0.05 -0.21 -0.23 -0.08 0.16 0.16 0.06 46 47 48 B A B Frequencies -- 1412.1707 1420.0100 1509.6104 Red. masses -- 1.3200 1.4571 1.0758 Frc consts -- 1.5509 1.7311 1.4445 IR Inten -- 1.1488 0.1999 8.3817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.05 -0.02 -0.03 -0.00 -0.01 0.00 2 6 -0.01 -0.00 -0.02 0.03 0.03 0.04 0.01 -0.05 0.00 3 6 -0.03 0.06 -0.00 0.03 -0.07 -0.01 0.01 -0.00 0.02 4 6 0.01 -0.07 -0.04 -0.02 0.07 0.04 0.00 0.01 0.01 5 6 -0.03 -0.02 0.02 0.05 0.02 -0.03 -0.00 -0.01 -0.00 6 6 -0.01 -0.00 0.02 -0.03 -0.03 0.04 0.01 -0.05 -0.00 7 6 -0.03 0.06 0.00 -0.03 0.07 -0.01 0.01 -0.00 -0.02 8 6 0.01 -0.07 0.04 0.02 -0.07 0.04 0.00 0.01 -0.01 9 1 0.01 0.40 -0.26 0.04 0.39 -0.27 -0.01 -0.02 0.02 10 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.05 -0.05 -0.08 0.16 -0.13 -0.04 0.05 0.05 0.23 12 1 0.26 -0.22 0.01 0.17 -0.20 0.05 -0.14 -0.14 0.12 13 1 -0.02 0.07 -0.03 0.09 0.03 -0.11 -0.19 0.31 -0.24 14 1 0.16 0.04 -0.08 0.18 0.00 -0.10 0.11 0.36 0.22 15 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.22 0.21 0.04 -0.20 -0.19 -0.06 0.00 -0.01 -0.00 17 1 0.01 0.40 0.26 -0.04 -0.39 -0.27 -0.01 -0.02 -0.02 18 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.05 -0.05 0.08 -0.16 0.13 -0.04 0.05 0.05 -0.23 20 1 0.26 -0.22 -0.01 -0.17 0.20 0.05 -0.14 -0.14 -0.12 21 1 0.16 0.04 0.08 -0.18 -0.00 -0.10 0.11 0.36 -0.22 22 1 -0.02 0.07 0.03 -0.09 -0.03 -0.11 -0.19 0.31 0.24 23 1 0.22 0.21 -0.04 0.20 0.19 -0.06 0.00 -0.01 0.00 49 50 51 A B A Frequencies -- 1511.6002 1523.0755 1553.1415 Red. masses -- 1.0801 1.0945 1.0832 Frc consts -- 1.4541 1.4959 1.5395 IR Inten -- 0.7888 8.3963 9.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.01 0.06 -0.00 -0.00 0.03 0.00 -0.00 -0.01 -0.01 3 6 -0.00 0.01 -0.01 0.01 0.02 0.05 -0.01 -0.01 -0.05 4 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 5 6 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 -0.00 -0.00 0.03 -0.00 0.00 0.01 -0.01 7 6 0.00 -0.01 -0.01 0.01 0.02 -0.05 0.01 0.01 -0.05 8 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 9 1 0.01 -0.03 0.00 -0.00 0.03 -0.02 -0.01 -0.01 0.01 10 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.02 0.07 0.11 0.11 0.41 0.11 0.12 0.46 12 1 -0.06 -0.02 0.03 -0.24 -0.29 0.23 -0.30 -0.30 0.26 13 1 -0.22 0.35 -0.27 0.10 -0.16 0.12 0.01 -0.05 0.05 14 1 0.12 0.41 0.25 -0.05 -0.19 -0.13 -0.02 -0.05 -0.04 15 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 -0.00 0.01 0.03 0.03 0.00 -0.01 -0.00 0.00 17 1 -0.01 0.03 0.00 -0.00 0.03 0.02 0.01 0.01 0.01 18 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.02 0.07 0.11 0.11 -0.41 -0.11 -0.12 0.46 20 1 0.06 0.02 0.03 -0.24 -0.29 -0.23 0.30 0.30 0.26 21 1 -0.12 -0.41 0.25 -0.05 -0.19 0.13 0.02 0.05 -0.04 22 1 0.22 -0.35 -0.27 0.10 -0.16 -0.12 -0.01 0.05 0.05 23 1 -0.01 0.00 0.01 0.03 0.03 -0.00 0.01 0.00 0.00 52 53 54 A B B Frequencies -- 3058.9785 3059.0224 3081.3184 Red. masses -- 1.0611 1.0608 1.0649 Frc consts -- 5.8500 5.8486 5.9571 IR Inten -- 0.2046 32.0123 22.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 -0.05 -0.00 -0.01 0.05 0.00 -0.00 -0.01 0.01 3 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.04 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 0.05 -0.00 -0.01 0.05 -0.00 -0.00 -0.01 -0.01 7 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.04 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.08 0.09 -0.04 0.08 0.08 -0.03 0.41 0.41 -0.17 12 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.13 -0.15 -0.26 13 1 -0.20 -0.31 -0.31 -0.20 -0.32 -0.31 0.05 0.08 0.08 14 1 0.26 -0.24 0.33 0.26 -0.24 0.33 -0.02 0.01 -0.02 15 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.05 0.06 0.05 -0.05 0.06 0.05 0.02 -0.02 -0.02 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 18 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.08 -0.09 -0.04 0.08 0.08 0.03 0.41 0.41 0.17 20 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.13 -0.15 0.26 21 1 -0.26 0.24 0.33 0.26 -0.24 -0.33 -0.02 0.01 0.02 22 1 0.20 0.31 -0.31 -0.20 -0.32 0.31 0.05 0.08 -0.08 23 1 0.05 -0.06 0.05 -0.05 0.06 -0.05 0.02 -0.02 0.02 55 56 57 A B A Frequencies -- 3084.0820 3095.4226 3095.5399 Red. masses -- 1.0698 1.0981 1.0940 Frc consts -- 5.9950 6.1989 6.1765 IR Inten -- 15.9429 11.8467 3.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.03 0.03 -0.02 2 6 0.00 0.01 -0.00 -0.03 0.00 0.04 -0.02 0.00 0.03 3 6 0.03 0.03 0.03 0.01 0.01 -0.00 0.01 0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 5 6 -0.00 0.00 0.00 -0.02 0.02 0.02 0.03 -0.03 -0.02 6 6 -0.00 -0.01 -0.00 -0.03 0.00 -0.04 0.02 -0.00 0.03 7 6 -0.03 -0.03 0.03 0.01 0.01 0.00 -0.01 -0.01 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 -0.04 -0.07 10 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.44 0.44 -0.18 -0.09 -0.09 0.04 0.06 0.06 -0.03 12 1 -0.09 -0.11 -0.18 -0.04 -0.04 -0.08 0.03 0.03 0.06 13 1 0.04 0.07 0.07 0.14 0.23 0.21 -0.10 -0.17 -0.16 14 1 -0.03 0.03 -0.03 0.24 -0.23 0.30 -0.20 0.19 -0.25 15 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.05 -0.05 -0.04 0.23 -0.24 -0.21 -0.31 0.32 0.28 17 1 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.06 0.04 -0.07 18 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.44 -0.44 -0.18 -0.09 -0.09 -0.04 -0.06 -0.06 -0.03 20 1 0.09 0.11 -0.18 -0.04 -0.04 0.08 -0.03 -0.03 0.06 21 1 0.03 -0.03 -0.03 0.24 -0.23 -0.30 0.20 -0.19 -0.25 22 1 -0.04 -0.07 0.07 0.14 0.23 -0.21 0.10 0.17 -0.16 23 1 -0.05 0.05 -0.04 0.23 -0.24 0.21 0.31 -0.32 0.28 58 59 60 B A B Frequencies -- 3097.9028 3098.7650 3118.9271 Red. masses -- 1.0908 1.0965 1.0945 Frc consts -- 6.1676 6.2032 6.2730 IR Inten -- 6.4017 9.8075 7.7366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.01 2 6 -0.02 -0.01 0.03 0.03 0.01 -0.04 -0.01 -0.00 0.01 3 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.03 0.03 4 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.03 5 6 0.03 -0.03 -0.03 0.02 -0.02 -0.02 0.01 -0.01 -0.01 6 6 -0.02 -0.01 -0.03 -0.03 -0.01 -0.04 -0.01 -0.00 -0.01 7 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.02 -0.03 -0.03 8 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.03 9 1 0.08 0.06 0.09 -0.04 -0.03 -0.04 -0.27 -0.19 -0.30 10 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.06 -0.06 0.03 -0.01 -0.01 0.01 0.13 0.13 -0.06 12 1 -0.05 -0.06 -0.12 -0.04 -0.04 -0.08 0.16 0.19 0.37 13 1 0.12 0.20 0.19 0.17 0.28 0.26 0.07 0.11 0.11 14 1 0.11 -0.11 0.14 0.18 -0.17 0.22 0.06 -0.06 0.07 15 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.33 0.34 0.30 -0.26 0.27 0.24 -0.07 0.07 0.06 17 1 0.08 0.06 -0.09 0.04 0.03 -0.04 -0.27 -0.19 0.30 18 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.06 -0.06 -0.03 0.01 0.01 0.01 0.13 0.13 0.06 20 1 -0.05 -0.06 0.12 0.04 0.04 -0.08 0.16 0.19 -0.37 21 1 0.11 -0.11 -0.14 -0.18 0.17 0.22 0.06 -0.06 -0.07 22 1 0.12 0.20 -0.19 -0.17 -0.28 0.26 0.07 0.11 -0.11 23 1 -0.33 0.34 -0.30 0.26 -0.27 0.24 -0.07 0.07 -0.06 61 62 63 A B A Frequencies -- 3124.3878 3134.6643 3150.1435 Red. masses -- 1.0868 1.0937 1.0930 Frc consts -- 6.2506 6.3316 6.3906 IR Inten -- 0.6512 25.1354 18.8399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 3 6 -0.01 -0.01 0.02 -0.02 -0.03 0.02 0.03 0.03 -0.04 4 6 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.01 0.01 -0.02 5 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 7 6 0.01 0.01 0.02 -0.02 -0.03 -0.02 -0.03 -0.03 -0.04 8 6 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.02 9 1 0.39 0.27 0.43 0.32 0.23 0.35 0.17 0.12 0.19 10 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.03 0.02 0.14 0.14 -0.07 0.14 0.14 -0.07 12 1 -0.10 -0.12 -0.22 0.15 0.17 0.33 0.22 0.26 0.49 13 1 -0.02 -0.03 -0.03 0.03 0.06 0.05 0.04 0.07 0.07 14 1 -0.03 0.03 -0.03 0.03 -0.03 0.03 0.03 -0.03 0.04 15 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.06 0.06 0.06 0.03 -0.03 -0.03 -0.01 0.02 0.01 17 1 -0.39 -0.27 0.43 0.32 0.23 -0.35 -0.17 -0.12 0.19 18 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.03 0.03 0.02 0.14 0.14 0.07 -0.14 -0.14 -0.07 20 1 0.10 0.12 -0.22 0.15 0.17 -0.33 -0.22 -0.26 0.49 21 1 0.03 -0.03 -0.03 0.03 -0.03 -0.03 -0.03 0.03 0.04 22 1 0.02 0.03 -0.03 0.03 0.06 -0.05 -0.04 -0.07 0.07 23 1 0.06 -0.06 0.06 0.03 -0.03 0.03 0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 17 and mass 34.96885 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 210.00368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1545.778963 3672.182300 3949.621114 X 0.964386 0.000000 0.264500 Y -0.264500 0.000000 0.964386 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05603 0.02359 0.02193 Rotational constants (GHZ): 1.16753 0.49146 0.45694 Zero-point vibrational energy 503212.2 (Joules/Mol) 120.27061 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.93 175.23 310.34 329.22 379.96 (Kelvin) 383.67 421.30 442.19 467.48 477.74 572.75 623.81 678.65 896.46 929.85 978.29 1028.86 1066.12 1096.54 1152.11 1175.98 1254.33 1310.58 1335.54 1386.12 1469.61 1470.37 1568.06 1587.46 1608.24 1666.00 1715.41 1727.26 1758.15 1790.32 1848.42 1853.76 1869.26 1888.49 1908.57 1941.72 1983.97 1996.97 2025.64 2029.32 2031.80 2043.08 2171.99 2174.86 2191.37 2234.62 4401.19 4401.25 4433.33 4437.31 4453.62 4453.79 4457.19 4458.43 4487.44 4495.30 4510.08 4532.35 Zero-point correction= 0.191663 (Hartree/Particle) Thermal correction to Energy= 0.201826 Thermal correction to Enthalpy= 0.202770 Thermal correction to Gibbs Free Energy= 0.156154 Sum of electronic and zero-point Energies= -1630.487118 Sum of electronic and thermal Energies= -1630.476955 Sum of electronic and thermal Enthalpies= -1630.476011 Sum of electronic and thermal Free Energies= -1630.522627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.648 40.276 98.112 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 30.106 Vibrational 124.870 34.314 26.076 Vibration 1 0.598 1.970 4.249 Vibration 2 0.609 1.931 3.072 Vibration 3 0.645 1.817 1.995 Vibration 4 0.651 1.797 1.888 Vibration 5 0.671 1.739 1.635 Vibration 6 0.672 1.734 1.618 Vibration 7 0.688 1.687 1.458 Vibration 8 0.697 1.660 1.377 Vibration 9 0.709 1.626 1.285 Vibration 10 0.714 1.612 1.250 Vibration 11 0.764 1.474 0.970 Vibration 12 0.794 1.397 0.847 Vibration 13 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.149358D-71 -71.825772 -165.384953 Total V=0 0.215378D+17 16.333202 37.608588 Vib (Bot) 0.147334D-85 -85.831696 -197.634783 Vib (Bot) 1 0.309474D+01 0.490623 1.129702 Vib (Bot) 2 0.167723D+01 0.224592 0.517142 Vib (Bot) 3 0.918683D+00 -0.036834 -0.084814 Vib (Bot) 4 0.861197D+00 -0.064898 -0.149432 Vib (Bot) 5 0.734007D+00 -0.134300 -0.309237 Vib (Bot) 6 0.725963D+00 -0.139085 -0.320256 Vib (Bot) 7 0.652063D+00 -0.185711 -0.427614 Vib (Bot) 8 0.616202D+00 -0.210277 -0.484181 Vib (Bot) 9 0.576850D+00 -0.238937 -0.550174 Vib (Bot) 10 0.562002D+00 -0.250262 -0.576250 Vib (Bot) 11 0.448364D+00 -0.348369 -0.802150 Vib (Bot) 12 0.400746D+00 -0.397130 -0.914426 Vib (Bot) 13 0.357093D+00 -0.447219 -1.029760 Vib (V=0) 0.212461D+03 2.327279 5.358758 Vib (V=0) 1 0.363487D+01 0.560488 1.290572 Vib (V=0) 2 0.225017D+01 0.352215 0.811006 Vib (V=0) 3 0.154593D+01 0.189191 0.435628 Vib (V=0) 4 0.149582D+01 0.174880 0.402675 Vib (V=0) 5 0.138812D+01 0.142429 0.327954 Vib (V=0) 6 0.138149D+01 0.140347 0.323162 Vib (V=0) 7 0.132170D+01 0.121132 0.278917 Vib (V=0) 8 0.129354D+01 0.111780 0.257382 Vib (V=0) 9 0.126338D+01 0.101535 0.233794 Vib (V=0) 10 0.125223D+01 0.097683 0.224924 Vib (V=0) 11 0.117159D+01 0.068775 0.158360 Vib (V=0) 12 0.114078D+01 0.057202 0.131711 Vib (V=0) 13 0.111442D+01 0.047050 0.108336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119617D+09 8.077794 18.599809 Rotational 0.847479D+06 5.928129 13.650022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013245 0.000027295 -0.000027081 2 6 0.000030557 -0.000001383 -0.000027465 3 6 0.000037681 -0.000032795 -0.000029302 4 6 -0.000116529 0.000023248 -0.000073890 5 6 -0.000005549 -0.000008068 0.000039471 6 6 -0.000034038 -0.000007314 0.000021861 7 6 -0.000056276 -0.000013660 -0.000000634 8 6 0.000080447 -0.000113392 0.000015800 9 1 -0.000002015 -0.000004072 -0.000007860 10 17 -0.000068892 0.000060913 0.000032641 11 1 0.000003479 0.000014344 -0.000012848 12 1 0.000019738 0.000017054 0.000008134 13 1 -0.000000044 -0.000021581 -0.000012864 14 1 0.000037138 0.000008318 -0.000001308 15 16 0.000005650 0.000014115 0.000009096 16 1 0.000018330 0.000003989 0.000003615 17 1 -0.000003037 -0.000008551 -0.000000274 18 17 0.000096520 0.000008110 0.000011838 19 1 0.000000310 -0.000004878 0.000018949 20 1 -0.000004395 0.000021279 0.000016568 21 1 -0.000025786 0.000020042 0.000019583 22 1 -0.000015143 -0.000016361 -0.000011586 23 1 -0.000011391 0.000013346 0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116529 RMS 0.000033886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091596 RMS 0.000016869 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00311 0.00490 0.00736 0.01072 0.01867 Eigenvalues --- 0.02176 0.02550 0.03059 0.03485 0.03577 Eigenvalues --- 0.03785 0.03804 0.04060 0.04143 0.04379 Eigenvalues --- 0.04565 0.04945 0.04996 0.05566 0.05896 Eigenvalues --- 0.06624 0.06784 0.07105 0.07600 0.07740 Eigenvalues --- 0.07914 0.08030 0.08650 0.08899 0.08949 Eigenvalues --- 0.09151 0.09370 0.10477 0.11948 0.13648 Eigenvalues --- 0.15292 0.15739 0.16201 0.16611 0.18227 Eigenvalues --- 0.20478 0.20500 0.22763 0.23721 0.24886 Eigenvalues --- 0.25786 0.26048 0.26743 0.27241 0.27303 Eigenvalues --- 0.31318 0.33320 0.33383 0.33648 0.33807 Eigenvalues --- 0.33916 0.33923 0.34117 0.34195 0.34614 Eigenvalues --- 0.34645 0.34685 0.35848 Angle between quadratic step and forces= 62.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044667 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90836 -0.00001 0.00000 -0.00005 -0.00005 2.90832 R2 2.90385 -0.00006 0.00000 -0.00027 -0.00027 2.90358 R3 3.49528 -0.00001 0.00000 0.00001 0.00001 3.49530 R4 2.06777 0.00001 0.00000 0.00002 0.00002 2.06778 R5 2.92097 0.00002 0.00000 0.00005 0.00005 2.92102 R6 2.07232 0.00004 0.00000 0.00009 0.00009 2.07241 R7 2.07083 0.00002 0.00000 0.00005 0.00005 2.07089 R8 2.89723 -0.00002 0.00000 -0.00016 -0.00016 2.89707 R9 2.06986 0.00002 0.00000 0.00006 0.00006 2.06992 R10 2.06325 0.00002 0.00000 0.00005 0.00005 2.06331 R11 2.90385 -0.00006 0.00000 -0.00027 -0.00027 2.90358 R12 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 R13 3.48935 0.00009 0.00000 0.00073 0.00073 3.49008 R14 2.90836 -0.00001 0.00000 -0.00005 -0.00005 2.90832 R15 3.49528 -0.00001 0.00000 0.00001 0.00001 3.49530 R16 2.06777 0.00001 0.00000 0.00002 0.00002 2.06778 R17 2.92097 0.00002 0.00000 0.00005 0.00005 2.92102 R18 2.07083 0.00002 0.00000 0.00005 0.00005 2.07089 R19 2.07232 0.00004 0.00000 0.00009 0.00009 2.07241 R20 2.89723 -0.00002 0.00000 -0.00016 -0.00016 2.89707 R21 2.06986 0.00002 0.00000 0.00006 0.00006 2.06992 R22 2.06325 0.00002 0.00000 0.00005 0.00005 2.06331 R23 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 R24 3.48935 0.00009 0.00000 0.00073 0.00073 3.49008 A1 2.06143 0.00001 0.00000 0.00009 0.00009 2.06152 A2 1.92199 -0.00001 0.00000 -0.00015 -0.00015 1.92184 A3 1.89060 -0.00001 0.00000 -0.00008 -0.00008 1.89052 A4 1.86518 -0.00000 0.00000 0.00005 0.00005 1.86523 A5 1.88035 -0.00000 0.00000 -0.00005 -0.00005 1.88030 A6 1.83051 0.00001 0.00000 0.00015 0.00015 1.83066 A7 2.03243 -0.00001 0.00000 -0.00006 -0.00006 2.03238 A8 1.90132 0.00001 0.00000 0.00014 0.00014 1.90146 A9 1.86177 -0.00002 0.00000 -0.00021 -0.00021 1.86155 A10 1.89295 -0.00000 0.00000 0.00008 0.00008 1.89303 A11 1.90460 0.00002 0.00000 0.00010 0.00010 1.90470 A12 1.86385 -0.00000 0.00000 -0.00005 -0.00005 1.86380 A13 1.99311 -0.00001 0.00000 -0.00015 -0.00015 1.99295 A14 1.89649 0.00001 0.00000 -0.00001 -0.00001 1.89648 A15 1.92788 -0.00001 0.00000 -0.00007 -0.00007 1.92782 A16 1.88871 -0.00000 0.00000 -0.00002 -0.00002 1.88870 A17 1.90489 0.00002 0.00000 0.00032 0.00032 1.90521 A18 1.84662 -0.00001 0.00000 -0.00007 -0.00007 1.84655 A19 2.02792 0.00002 0.00000 0.00032 0.00032 2.02824 A20 1.92464 -0.00001 0.00000 -0.00004 -0.00004 1.92460 A21 1.89510 0.00002 0.00000 0.00009 0.00009 1.89519 A22 1.88028 -0.00001 0.00000 0.00006 0.00006 1.88033 A23 1.91190 -0.00004 0.00000 -0.00036 -0.00036 1.91154 A24 1.81175 0.00001 0.00000 -0.00013 -0.00013 1.81162 A25 2.06143 0.00001 0.00000 0.00009 0.00009 2.06152 A26 1.86518 -0.00000 0.00000 0.00005 0.00005 1.86523 A27 1.88035 -0.00000 0.00000 -0.00005 -0.00005 1.88030 A28 1.92199 -0.00001 0.00000 -0.00015 -0.00015 1.92184 A29 1.89060 -0.00001 0.00000 -0.00008 -0.00008 1.89052 A30 1.83051 0.00001 0.00000 0.00015 0.00015 1.83066 A31 2.03243 -0.00001 0.00000 -0.00006 -0.00006 2.03238 A32 1.86177 -0.00002 0.00000 -0.00021 -0.00021 1.86155 A33 1.90132 0.00001 0.00000 0.00014 0.00014 1.90146 A34 1.90460 0.00002 0.00000 0.00010 0.00010 1.90470 A35 1.89295 -0.00000 0.00000 0.00008 0.00008 1.89303 A36 1.86385 -0.00000 0.00000 -0.00005 -0.00005 1.86380 A37 1.99311 -0.00001 0.00000 -0.00015 -0.00015 1.99295 A38 1.89649 0.00001 0.00000 -0.00001 -0.00001 1.89648 A39 1.92788 -0.00001 0.00000 -0.00007 -0.00007 1.92782 A40 1.88871 -0.00000 0.00000 -0.00002 -0.00002 1.88870 A41 1.90489 0.00002 0.00000 0.00032 0.00032 1.90521 A42 1.84662 -0.00001 0.00000 -0.00007 -0.00007 1.84655 A43 2.02792 0.00002 0.00000 0.00032 0.00032 2.02824 A44 1.88028 -0.00001 0.00000 0.00006 0.00006 1.88033 A45 1.91190 -0.00004 0.00000 -0.00036 -0.00036 1.91154 A46 1.92464 -0.00001 0.00000 -0.00004 -0.00004 1.92460 A47 1.89510 0.00002 0.00000 0.00009 0.00009 1.89519 A48 1.81175 0.00001 0.00000 -0.00013 -0.00013 1.81162 A49 1.64675 0.00000 0.00000 -0.00005 -0.00005 1.64670 D1 -1.14442 0.00001 0.00000 0.00046 0.00046 -1.14396 D2 1.00224 0.00001 0.00000 0.00064 0.00064 1.00288 D3 3.00820 0.00000 0.00000 0.00054 0.00054 3.00874 D4 1.00402 0.00001 0.00000 0.00048 0.00048 1.00450 D5 -3.13250 0.00001 0.00000 0.00066 0.00066 -3.13184 D6 -1.12654 -0.00000 0.00000 0.00055 0.00055 -1.12599 D7 2.99666 0.00001 0.00000 0.00053 0.00053 2.99719 D8 -1.13986 0.00001 0.00000 0.00071 0.00071 -1.13915 D9 0.86610 -0.00000 0.00000 0.00061 0.00061 0.86670 D10 1.03726 0.00000 0.00000 0.00022 0.00022 1.03748 D11 -3.07750 -0.00000 0.00000 0.00045 0.00045 -3.07705 D12 -1.11760 -0.00001 0.00000 0.00015 0.00015 -1.11745 D13 -1.13947 0.00000 0.00000 0.00031 0.00031 -1.13916 D14 1.02896 0.00000 0.00000 0.00054 0.00054 1.02950 D15 2.98886 -0.00001 0.00000 0.00024 0.00024 2.98909 D16 -3.09866 -0.00000 0.00000 0.00013 0.00013 -3.09853 D17 -0.93023 -0.00000 0.00000 0.00036 0.00036 -0.92987 D18 1.02966 -0.00001 0.00000 0.00007 0.00007 1.02973 D19 -1.10776 -0.00001 0.00000 -0.00024 -0.00024 -1.10800 D20 1.15163 -0.00000 0.00000 -0.00019 -0.00019 1.15144 D21 -3.13838 -0.00000 0.00000 -0.00015 -0.00015 -3.13854 D22 -0.77910 0.00001 0.00000 -0.00017 -0.00017 -0.77926 D23 -2.88912 0.00001 0.00000 -0.00003 -0.00003 -2.88915 D24 1.37568 0.00001 0.00000 0.00009 0.00009 1.37577 D25 -2.93010 -0.00000 0.00000 -0.00038 -0.00038 -2.93048 D26 1.24306 -0.00000 0.00000 -0.00024 -0.00024 1.24282 D27 -0.77533 0.00001 0.00000 -0.00012 -0.00012 -0.77545 D28 1.32882 -0.00001 0.00000 -0.00041 -0.00041 1.32841 D29 -0.78120 -0.00001 0.00000 -0.00028 -0.00028 -0.78148 D30 -2.79959 0.00000 0.00000 -0.00015 -0.00015 -2.79975 D31 0.86356 -0.00000 0.00000 -0.00020 -0.00020 0.86336 D32 -1.28186 -0.00000 0.00000 -0.00049 -0.00049 -1.28235 D33 3.02712 -0.00002 0.00000 -0.00037 -0.00037 3.02675 D34 2.97789 0.00000 0.00000 -0.00033 -0.00033 2.97756 D35 0.83247 0.00000 0.00000 -0.00062 -0.00062 0.83185 D36 -1.14173 -0.00002 0.00000 -0.00050 -0.00050 -1.14223 D37 -1.30357 0.00000 0.00000 -0.00025 -0.00025 -1.30382 D38 2.83419 0.00000 0.00000 -0.00054 -0.00054 2.83365 D39 0.85999 -0.00001 0.00000 -0.00042 -0.00042 0.85957 D40 1.03726 0.00000 0.00000 0.00022 0.00022 1.03748 D41 -1.13947 0.00000 0.00000 0.00031 0.00031 -1.13916 D42 -3.09866 -0.00000 0.00000 0.00013 0.00013 -3.09853 D43 -3.07750 -0.00000 0.00000 0.00045 0.00045 -3.07705 D44 1.02896 0.00000 0.00000 0.00054 0.00054 1.02950 D45 -0.93023 -0.00000 0.00000 0.00036 0.00036 -0.92987 D46 -1.11760 -0.00001 0.00000 0.00015 0.00015 -1.11745 D47 2.98886 -0.00001 0.00000 0.00024 0.00024 2.98909 D48 1.02966 -0.00001 0.00000 0.00007 0.00007 1.02973 D49 -1.14442 0.00001 0.00000 0.00046 0.00046 -1.14396 D50 3.00820 0.00000 0.00000 0.00054 0.00054 3.00874 D51 1.00224 0.00001 0.00000 0.00064 0.00064 1.00288 D52 1.00402 0.00001 0.00000 0.00048 0.00048 1.00450 D53 -1.12654 -0.00000 0.00000 0.00055 0.00055 -1.12599 D54 -3.13250 0.00001 0.00000 0.00066 0.00066 -3.13184 D55 2.99666 0.00001 0.00000 0.00053 0.00053 2.99719 D56 0.86610 -0.00000 0.00000 0.00061 0.00061 0.86670 D57 -1.13986 0.00001 0.00000 0.00071 0.00071 -1.13915 D58 1.15163 -0.00000 0.00000 -0.00019 -0.00019 1.15144 D59 -1.10776 -0.00001 0.00000 -0.00024 -0.00024 -1.10800 D60 -3.13838 -0.00000 0.00000 -0.00015 -0.00015 -3.13854 D61 -0.77910 0.00001 0.00000 -0.00017 -0.00017 -0.77926 D62 -2.88912 0.00001 0.00000 -0.00003 -0.00003 -2.88915 D63 1.37568 0.00001 0.00000 0.00009 0.00009 1.37577 D64 1.32882 -0.00001 0.00000 -0.00041 -0.00041 1.32841 D65 -0.78120 -0.00001 0.00000 -0.00028 -0.00028 -0.78148 D66 -2.79959 0.00000 0.00000 -0.00015 -0.00015 -2.79975 D67 -2.93010 -0.00000 0.00000 -0.00038 -0.00038 -2.93048 D68 1.24306 -0.00000 0.00000 -0.00024 -0.00024 1.24282 D69 -0.77533 0.00001 0.00000 -0.00012 -0.00012 -0.77545 D70 0.86356 -0.00000 0.00000 -0.00020 -0.00020 0.86336 D71 -1.28186 -0.00000 0.00000 -0.00049 -0.00049 -1.28235 D72 3.02712 -0.00002 0.00000 -0.00037 -0.00037 3.02675 D73 2.97789 0.00000 0.00000 -0.00033 -0.00033 2.97756 D74 0.83247 0.00000 0.00000 -0.00062 -0.00062 0.83185 D75 -1.14173 -0.00002 0.00000 -0.00050 -0.00050 -1.14223 D76 -1.30357 0.00000 0.00000 -0.00025 -0.00025 -1.30382 D77 2.83419 0.00000 0.00000 -0.00054 -0.00054 2.83365 D78 0.85999 -0.00001 0.00000 -0.00042 -0.00042 0.85957 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.870439D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5365 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.8496 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5365 -DE/DX = -0.0001 ! ! R12 R(4,17) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,18) 1.8469 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.539 -DE/DX = 0.0 ! ! R15 R(5,15) 1.8496 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5457 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0959 -DE/DX = 0.0 ! ! R19 R(6,14) 1.0967 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5331 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0954 -DE/DX = 0.0 ! ! R22 R(7,12) 1.0919 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0914 -DE/DX = 0.0 ! ! R24 R(8,10) 1.8469 -DE/DX = 0.0001 ! ! A1 A(2,1,8) 118.1166 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.1136 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.3187 -DE/DX = 0.0 ! ! A4 A(8,1,15) 106.8697 -DE/DX = 0.0 ! ! A5 A(8,1,23) 107.733 -DE/DX = 0.0 ! ! A6 A(15,1,23) 104.8889 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4467 -DE/DX = 0.0 ! ! A8 A(1,2,21) 108.9458 -DE/DX = 0.0 ! ! A9 A(1,2,22) 106.6592 -DE/DX = 0.0 ! ! A10 A(3,2,21) 108.4628 -DE/DX = 0.0 ! ! A11 A(3,2,22) 109.1312 -DE/DX = 0.0 ! ! A12 A(21,2,22) 106.7876 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1879 -DE/DX = 0.0 ! ! A14 A(2,3,19) 108.6602 -DE/DX = 0.0 ! ! A15 A(2,3,20) 110.4558 -DE/DX = 0.0 ! ! A16 A(4,3,19) 108.2144 -DE/DX = 0.0 ! ! A17 A(4,3,20) 109.1606 -DE/DX = 0.0 ! ! A18 A(19,3,20) 105.7996 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.2096 -DE/DX = 0.0 ! ! A20 A(3,4,17) 110.2716 -DE/DX = 0.0 ! ! A21 A(3,4,18) 108.5863 -DE/DX = 0.0 ! ! A22 A(5,4,17) 107.7352 -DE/DX = 0.0 ! ! A23 A(5,4,18) 109.5231 -DE/DX = 0.0 ! ! A24 A(17,4,18) 103.7983 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.1166 -DE/DX = 0.0 ! ! A26 A(4,5,15) 106.8697 -DE/DX = 0.0 ! ! A27 A(4,5,16) 107.733 -DE/DX = 0.0 ! ! A28 A(6,5,15) 110.1136 -DE/DX = 0.0 ! ! A29 A(6,5,16) 108.3187 -DE/DX = 0.0 ! ! A30 A(15,5,16) 104.8889 -DE/DX = 0.0 ! ! A31 A(5,6,7) 116.4467 -DE/DX = 0.0 ! ! A32 A(5,6,13) 106.6592 -DE/DX = 0.0 ! ! A33 A(5,6,14) 108.9458 -DE/DX = 0.0 ! ! A34 A(7,6,13) 109.1312 -DE/DX = 0.0 ! ! A35 A(7,6,14) 108.4628 -DE/DX = 0.0 ! ! A36 A(13,6,14) 106.7876 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.1879 -DE/DX = 0.0 ! ! A38 A(6,7,11) 108.6602 -DE/DX = 0.0 ! ! A39 A(6,7,12) 110.4558 -DE/DX = 0.0 ! ! A40 A(8,7,11) 108.2144 -DE/DX = 0.0 ! ! A41 A(8,7,12) 109.1606 -DE/DX = 0.0 ! ! A42 A(11,7,12) 105.7996 -DE/DX = 0.0 ! ! A43 A(1,8,7) 116.2096 -DE/DX = 0.0 ! ! A44 A(1,8,9) 107.7352 -DE/DX = 0.0 ! ! A45 A(1,8,10) 109.5231 -DE/DX = 0.0 ! ! A46 A(7,8,9) 110.2716 -DE/DX = 0.0 ! ! A47 A(7,8,10) 108.5863 -DE/DX = 0.0 ! ! A48 A(9,8,10) 103.7983 -DE/DX = 0.0 ! ! A49 A(1,15,5) 94.349 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -65.5443 -DE/DX = 0.0 ! ! D2 D(8,1,2,21) 57.4607 -DE/DX = 0.0 ! ! D3 D(8,1,2,22) 172.3879 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 57.5536 -DE/DX = 0.0 ! ! D5 D(15,1,2,21) -179.4414 -DE/DX = 0.0 ! ! D6 D(15,1,2,22) -64.5142 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 171.7263 -DE/DX = 0.0 ! ! D8 D(23,1,2,21) -65.2687 -DE/DX = 0.0 ! ! D9 D(23,1,2,22) 49.6585 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 59.4431 -DE/DX = 0.0 ! ! D11 D(2,1,8,9) -176.3017 -DE/DX = 0.0 ! ! D12 D(2,1,8,10) -64.0251 -DE/DX = 0.0 ! ! D13 D(15,1,8,7) -65.2693 -DE/DX = 0.0 ! ! D14 D(15,1,8,9) 58.9859 -DE/DX = 0.0 ! ! D15 D(15,1,8,10) 171.2625 -DE/DX = 0.0 ! ! D16 D(23,1,8,7) -177.5326 -DE/DX = 0.0 ! ! D17 D(23,1,8,9) -53.2774 -DE/DX = 0.0 ! ! D18 D(23,1,8,10) 58.9992 -DE/DX = 0.0 ! ! D19 D(2,1,15,5) -63.484 -DE/DX = 0.0 ! ! D20 D(8,1,15,5) 65.9729 -DE/DX = 0.0 ! ! D21 D(23,1,15,5) -179.8248 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -44.6486 -DE/DX = 0.0 ! ! D23 D(1,2,3,19) -165.536 -DE/DX = 0.0 ! ! D24 D(1,2,3,20) 78.8257 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -167.9041 -DE/DX = 0.0 ! ! D26 D(21,2,3,19) 71.2084 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -44.4299 -DE/DX = 0.0 ! ! D28 D(22,2,3,4) 76.1122 -DE/DX = 0.0 ! ! D29 D(22,2,3,19) -44.7753 -DE/DX = 0.0 ! ! D30 D(22,2,3,20) -160.4136 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 49.467 -DE/DX = 0.0 ! ! D32 D(2,3,4,17) -73.4732 -DE/DX = 0.0 ! ! D33 D(2,3,4,18) 173.4202 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) 170.6017 -DE/DX = 0.0 ! ! D35 D(19,3,4,17) 47.6615 -DE/DX = 0.0 ! ! D36 D(19,3,4,18) -65.4451 -DE/DX = 0.0 ! ! D37 D(20,3,4,5) -74.7035 -DE/DX = 0.0 ! ! D38 D(20,3,4,17) 162.3563 -DE/DX = 0.0 ! ! D39 D(20,3,4,18) 49.2497 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 59.4431 -DE/DX = 0.0 ! ! D41 D(3,4,5,15) -65.2693 -DE/DX = 0.0 ! ! D42 D(3,4,5,16) -177.5326 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) -176.3017 -DE/DX = 0.0 ! ! D44 D(17,4,5,15) 58.9859 -DE/DX = 0.0 ! ! D45 D(17,4,5,16) -53.2774 -DE/DX = 0.0 ! ! D46 D(18,4,5,6) -64.0251 -DE/DX = 0.0 ! ! D47 D(18,4,5,15) 171.2625 -DE/DX = 0.0 ! ! D48 D(18,4,5,16) 58.9992 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -65.5443 -DE/DX = 0.0 ! ! D50 D(4,5,6,13) 172.3879 -DE/DX = 0.0 ! ! D51 D(4,5,6,14) 57.4607 -DE/DX = 0.0 ! ! D52 D(15,5,6,7) 57.5536 -DE/DX = 0.0 ! ! D53 D(15,5,6,13) -64.5142 -DE/DX = 0.0 ! ! D54 D(15,5,6,14) -179.4414 -DE/DX = 0.0 ! ! D55 D(16,5,6,7) 171.7263 -DE/DX = 0.0 ! ! D56 D(16,5,6,13) 49.6585 -DE/DX = 0.0 ! ! D57 D(16,5,6,14) -65.2687 -DE/DX = 0.0 ! ! D58 D(4,5,15,1) 65.9729 -DE/DX = 0.0 ! ! D59 D(6,5,15,1) -63.484 -DE/DX = 0.0 ! ! D60 D(16,5,15,1) -179.8248 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) -44.6486 -DE/DX = 0.0 ! ! D62 D(5,6,7,11) -165.536 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 78.8257 -DE/DX = 0.0 ! ! D64 D(13,6,7,8) 76.1122 -DE/DX = 0.0 ! ! D65 D(13,6,7,11) -44.7753 -DE/DX = 0.0 ! ! D66 D(13,6,7,12) -160.4136 -DE/DX = 0.0 ! ! D67 D(14,6,7,8) -167.9041 -DE/DX = 0.0 ! ! D68 D(14,6,7,11) 71.2084 -DE/DX = 0.0 ! ! D69 D(14,6,7,12) -44.4299 -DE/DX = 0.0 ! ! D70 D(6,7,8,1) 49.467 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) -73.4732 -DE/DX = 0.0 ! ! D72 D(6,7,8,10) 173.4202 -DE/DX = 0.0 ! ! D73 D(11,7,8,1) 170.6017 -DE/DX = 0.0 ! ! D74 D(11,7,8,9) 47.6615 -DE/DX = 0.0 ! ! D75 D(11,7,8,10) -65.4451 -DE/DX = 0.0 ! ! D76 D(12,7,8,1) -74.7035 -DE/DX = 0.0 ! ! D77 D(12,7,8,9) 162.3563 -DE/DX = 0.0 ! ! D78 D(12,7,8,10) 49.2497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.299280D+00 0.760694D+00 0.253740D+01 x -0.954383D-01 -0.242580D+00 -0.809159D+00 y -0.238436D+00 -0.606043D+00 -0.202154D+01 z -0.153650D+00 -0.390540D+00 -0.130270D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115664D+03 0.171397D+02 0.190705D+02 aniso 0.350239D+02 0.519000D+01 0.577466D+01 xx 0.125172D+03 0.185486D+02 0.206381D+02 yx -0.134848D+02 -0.199824D+01 -0.222334D+01 yy 0.116253D+03 0.172269D+02 0.191675D+02 zx 0.112755D+02 0.167086D+01 0.185908D+01 zy -0.189244D+01 -0.280431D+00 -0.312022D+00 zz 0.105569D+03 0.156437D+02 0.174059D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01154925 0.01490982 -0.00410289 6 -0.93088119 2.28065131 -1.57885017 6 1.12330470 3.80122660 -2.99314928 6 3.47790218 4.37734347 -1.40636455 6 4.66069913 2.12634285 -0.00410289 6 5.58003107 -0.13939864 -1.57885017 6 3.52584518 -1.65997394 -2.99314928 6 1.17124770 -2.23609081 -1.40636455 1 1.58955037 -3.69593641 -0.01085889 17 -1.22372145 -3.71634999 -3.46755629 1 4.34267806 -3.45731510 -3.61498237 1 2.95714384 -0.67562659 -4.71496604 1 6.58186064 -1.40030265 -0.27700318 1 6.97397713 0.52382470 -2.96143745 16 2.32457494 1.07062633 2.37181798 1 6.25613196 2.84029595 1.10066926 1 3.05959951 5.83718907 -0.01085889 17 5.87287133 5.85760265 -3.46755629 1 0.30647182 5.59856777 -3.61498237 1 1.69200604 2.81687926 -4.71496604 1 -2.32482725 1.61742796 -2.96143745 1 -1.93271076 3.54155532 -0.27700318 1 -1.60698208 -0.69904328 1.10066926 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.299280D+00 0.760694D+00 0.253740D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.299280D+00 0.760694D+00 0.253740D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.115664D+03 0.171397D+02 0.190705D+02 aniso 0.350239D+02 0.519000D+01 0.577466D+01 xx 0.120240D+03 0.178177D+02 0.198249D+02 yx 0.194729D+02 0.288559D+01 0.321065D+01 yy 0.117118D+03 0.173551D+02 0.193102D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109636D+03 0.162463D+02 0.180765D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H12Cl2S1\BESSELMAN\17-Oct- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H12SCl2 Discussion 8 1d left isomer C2\\0,1\C,-0.0036840458, -0.001825117,0.0093495127\C,0.0095341483,0.0476280531,1.547538264\C,1. 3972649455,-0.0057735179,2.2261947964\C,2.3429477389,-1.0609295482,1.6 406451348\C,2.4901975469,-1.0655977096,0.1110719098\C,3.008459372,0.21 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WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 27 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 20.1 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 17 09:37:25 2020.