Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_ Min_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.53217 -1.14624 -0.2578 C 1.46369 -1.39899 0.53314 C 0.51041 -0.34992 0.89316 C 0.75174 0.99161 0.36374 C 1.90664 1.18913 -0.50713 C 2.76182 0.18055 -0.79435 H -1.22726 0.0799 2.10474 H 3.24641 -1.92725 -0.51851 H 1.27656 -2.39487 0.93327 C -0.63251 -0.65768 1.58213 C -0.15479 1.99819 0.55462 H 2.05625 2.19152 -0.90916 H 3.63125 0.32769 -1.43114 H -0.10295 2.93287 0.00922 O -1.76405 1.13169 -0.42365 S -2.07127 -0.27824 -0.30095 O -1.83948 -1.37321 -1.1793 H -0.85055 -1.66834 1.89899 H -0.89621 2.00257 1.34643 Add virtual bond connecting atoms O15 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3532 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4625 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4623 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3695 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4599 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.368 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3532 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0821 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0731 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4482 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1552 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8263 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5586 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6145 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6401 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4022 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9574 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.476 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4376 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0779 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0081 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5253 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7181 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.93 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3488 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2353 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8519 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9117 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2627 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.7154 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6258 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1975 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 98.1065 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9002 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.2181 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3713 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.1153 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 114.1572 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.484 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7995 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3773 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4818 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3414 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1178 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5158 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8473 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2137 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0883 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.4274 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.919 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.7419 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.2294 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1086 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.0175 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.8617 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 162.6828 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.5591 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -24.2672 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6091 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9475 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.675 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.8625 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7599 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.1595 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -60.8454 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.7585 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.546 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 111.8601 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.536 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2844 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0973 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3654 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2529 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 40.3625 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.9994 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.229 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.7664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532170 -1.146240 -0.257799 2 6 0 1.463690 -1.398991 0.533135 3 6 0 0.510408 -0.349920 0.893163 4 6 0 0.751743 0.991609 0.363735 5 6 0 1.906635 1.189125 -0.507129 6 6 0 2.761824 0.180549 -0.794347 7 1 0 -1.227261 0.079899 2.104742 8 1 0 3.246405 -1.927248 -0.518507 9 1 0 1.276555 -2.394872 0.933265 10 6 0 -0.632505 -0.657684 1.582126 11 6 0 -0.154793 1.998194 0.554617 12 1 0 2.056252 2.191520 -0.909160 13 1 0 3.631252 0.327687 -1.431143 14 1 0 -0.102949 2.932868 0.009221 15 8 0 -1.764052 1.131690 -0.423653 16 16 0 -2.071267 -0.278237 -0.300953 17 8 0 -1.839481 -1.373211 -1.179296 18 1 0 -0.850546 -1.668338 1.898992 19 1 0 -0.896207 2.002572 1.346426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353185 0.000000 3 C 2.458935 1.462504 0.000000 4 C 2.850723 2.500107 1.462271 0.000000 5 C 2.430512 2.824304 2.505779 1.459860 0.000000 6 C 1.449481 2.437685 2.863208 2.457519 1.353170 7 H 4.606337 3.449389 2.161518 2.789046 4.227713 8 H 1.089988 2.136136 3.459256 3.939723 3.392181 9 H 2.134077 1.089451 2.184129 3.473909 3.913665 10 C 3.693126 2.458445 1.369540 2.474022 3.771329 11 C 4.215122 3.763086 2.463888 1.368012 2.455887 12 H 3.433862 3.914475 3.478063 2.182153 1.090326 13 H 2.181096 3.396782 3.949838 3.457449 2.137798 14 H 4.863566 4.636146 3.454599 2.150503 2.710292 15 O 4.865593 4.211663 3.017009 2.639854 3.672085 16 S 4.684754 3.801015 2.845364 3.166023 4.244922 17 O 4.473478 3.720756 3.296087 3.832461 4.588111 18 H 4.045627 2.700704 2.145254 3.464053 4.642904 19 H 4.923649 4.219145 2.778171 2.168748 3.457352 6 7 8 9 10 6 C 0.000000 7 H 4.932306 0.000000 8 H 2.180302 5.560914 0.000000 9 H 3.438526 3.710249 2.491310 0.000000 10 C 4.227497 1.082077 4.590250 2.661457 0.000000 11 C 3.691909 2.689411 5.303663 4.635856 2.887503 12 H 2.134249 4.931937 4.305035 5.003743 4.642616 13 H 1.087687 6.014069 2.462873 4.306664 5.313226 14 H 4.053135 3.714124 5.925993 5.580475 3.955569 15 O 4.639573 2.790554 5.871182 4.850068 2.916403 16 S 4.879825 2.574486 5.571732 4.148656 2.400001 17 O 4.871793 3.642972 5.158472 3.900819 3.097454 18 H 4.870490 1.800161 4.764068 2.446434 1.081373 19 H 4.613444 2.093158 6.006887 4.922307 2.683665 11 12 13 14 15 11 C 0.000000 12 H 2.658710 0.000000 13 H 4.589986 2.495389 0.000000 14 H 1.083402 2.460725 4.775550 0.000000 15 O 2.073055 3.994206 5.547140 2.488149 0.000000 16 S 3.096290 4.848302 5.844929 3.779111 1.448216 17 O 4.148614 5.287439 5.734579 4.792748 2.617483 18 H 3.966721 5.588711 5.929623 5.030033 3.750911 19 H 1.084747 3.720267 5.569382 1.811857 2.155173 16 17 18 19 16 S 0.000000 17 O 1.422737 0.000000 18 H 2.874421 3.246683 0.000000 19 H 3.049051 4.320295 3.712546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532170 -1.146239 -0.257799 2 6 0 1.463690 -1.398991 0.533135 3 6 0 0.510408 -0.349920 0.893163 4 6 0 0.751743 0.991609 0.363735 5 6 0 1.906635 1.189125 -0.507129 6 6 0 2.761824 0.180550 -0.794347 7 1 0 -1.227261 0.079899 2.104742 8 1 0 3.246405 -1.927247 -0.518507 9 1 0 1.276555 -2.394872 0.933265 10 6 0 -0.632505 -0.657684 1.582126 11 6 0 -0.154793 1.998194 0.554617 12 1 0 2.056252 2.191520 -0.909160 13 1 0 3.631252 0.327688 -1.431143 14 1 0 -0.102949 2.932868 0.009221 15 8 0 -1.764052 1.131690 -0.423653 16 16 0 -2.071267 -0.278237 -0.300953 17 8 0 -1.839481 -1.373211 -1.179296 18 1 0 -0.850546 -1.668338 1.898992 19 1 0 -0.896207 2.002572 1.346426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6444772 0.8046822 0.6894150 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.785108170044 -2.166078626322 -0.487169550280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.765973654139 -2.643709060601 1.007479098908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.964531487067 -0.661252412602 1.687833419078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.420588211297 1.873870056456 0.687359491997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.603017755469 2.247121489174 -0.958334966992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.219091006964 0.341189276646 -1.501098327428 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.319187138925 0.150987354008 3.977385917434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.134816907878 -3.641969677130 -0.979836270932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.412340000758 -4.525651457865 1.763615216459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.195261000471 -1.242842369053 2.989784804770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.292516807451 3.776039811545 1.048074195694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.885752662184 4.141373553181 -1.718063453923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.862071782808 0.619240015584 -2.704468369945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.194546077165 5.542317707906 0.017425121723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.333575379858 2.138584160177 -0.800588188324 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.914127244793 -0.525791813225 -0.568718791819 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.476114912332 -2.594992738484 -2.228546512556 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.607298526058 -3.152701698127 3.588574765592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.693586219622 3.784312849042 2.544376355248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7166644348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.520914007075E-02 A.U. after 22 cycles NFock= 21 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=4.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.88D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.28D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.56D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17016 -1.09761 -1.08576 -1.01458 -0.98826 Alpha occ. eigenvalues -- -0.90160 -0.84411 -0.77123 -0.74690 -0.71372 Alpha occ. eigenvalues -- -0.63165 -0.60949 -0.59015 -0.56513 -0.54390 Alpha occ. eigenvalues -- -0.53553 -0.52577 -0.51824 -0.50953 -0.49468 Alpha occ. eigenvalues -- -0.47880 -0.45285 -0.44212 -0.43208 -0.42666 Alpha occ. eigenvalues -- -0.39848 -0.37757 -0.34263 -0.31045 Alpha virt. eigenvalues -- -0.03183 -0.01143 0.02066 0.03344 0.04492 Alpha virt. eigenvalues -- 0.09445 0.10426 0.14248 0.14473 0.16020 Alpha virt. eigenvalues -- 0.17082 0.18433 0.18965 0.19544 0.20870 Alpha virt. eigenvalues -- 0.20982 0.21430 0.21586 0.21646 0.22487 Alpha virt. eigenvalues -- 0.22653 0.22809 0.23508 0.28473 0.29431 Alpha virt. eigenvalues -- 0.29981 0.30588 0.33606 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17016 -1.09761 -1.08576 -1.01458 -0.98826 1 1 C 1S 0.01393 -0.23027 -0.23124 0.37636 -0.15620 2 1PX -0.00788 0.06466 0.05731 -0.01738 0.08500 3 1PY 0.00430 -0.05896 -0.05436 0.06594 0.08116 4 1PZ 0.00319 -0.02674 -0.02329 -0.00608 -0.08022 5 2 C 1S 0.03016 -0.25332 -0.23265 0.15252 -0.36657 6 1PX -0.01271 -0.00075 -0.01663 0.15266 0.04074 7 1PY 0.01296 -0.08914 -0.07123 -0.00314 -0.01866 8 1PZ 0.00074 0.02598 0.03130 -0.09908 -0.02085 9 3 C 1S 0.08301 -0.33456 -0.22492 -0.27153 -0.31263 10 1PX -0.03067 -0.02199 -0.05092 0.15165 0.03701 11 1PY 0.00626 -0.03637 -0.00077 -0.08022 0.18560 12 1PZ -0.00814 0.03616 0.03562 -0.06360 -0.06159 13 4 C 1S 0.05924 -0.34084 -0.20912 -0.27987 0.28983 14 1PX -0.02180 0.00130 -0.04772 0.16663 0.03302 15 1PY -0.01558 0.04807 0.04866 -0.04401 0.19219 16 1PZ 0.00393 0.00315 0.01440 -0.08600 -0.08910 17 5 C 1S 0.01949 -0.25901 -0.22406 0.14509 0.38283 18 1PX -0.00901 0.02948 0.00350 0.13306 -0.02990 19 1PY -0.00651 0.07493 0.07353 -0.10775 0.01232 20 1PZ 0.00577 -0.04104 -0.02575 -0.05715 0.01733 21 6 C 1S 0.01202 -0.22806 -0.22567 0.36682 0.17905 22 1PX -0.00701 0.07686 0.06706 -0.03759 -0.05182 23 1PY -0.00036 0.00301 0.00747 -0.04852 0.13386 24 1PZ 0.00412 -0.05280 -0.04810 0.04014 -0.00327 25 7 H 1S 0.03995 -0.07217 -0.01484 -0.14025 -0.09562 26 8 H 1S 0.00283 -0.06559 -0.06935 0.14393 -0.06338 27 9 H 1S 0.01086 -0.07696 -0.07178 0.03849 -0.16787 28 10 C 1S 0.08354 -0.17013 -0.07980 -0.30881 -0.30885 29 1PX -0.00206 -0.06977 -0.05522 -0.06902 -0.09661 30 1PY 0.01458 -0.03904 0.00117 -0.05696 0.02530 31 1PZ -0.03971 0.04660 0.02744 0.04419 0.04496 32 11 C 1S 0.03903 -0.19699 -0.06168 -0.34187 0.31275 33 1PX -0.00151 -0.04122 -0.05387 -0.04539 0.08822 34 1PY -0.02749 0.08073 0.02655 0.08547 -0.02931 35 1PZ -0.00198 0.01122 0.00330 -0.01352 -0.04177 36 12 H 1S 0.00551 -0.08148 -0.06840 0.03469 0.17768 37 13 H 1S 0.00231 -0.06435 -0.06692 0.13874 0.07185 38 14 H 1S 0.00930 -0.06588 -0.02109 -0.11898 0.14606 39 15 O 1S 0.39664 -0.32751 0.52778 0.13627 0.02735 40 1PX -0.02764 -0.00288 -0.04709 -0.05996 0.02499 41 1PY -0.23548 0.08226 -0.16317 -0.06021 0.01749 42 1PZ 0.00024 -0.04034 0.02497 -0.03376 0.00467 43 16 S 1S 0.62601 0.02970 0.06722 0.03497 -0.00788 44 1PX 0.11736 -0.03023 0.01001 -0.03336 -0.01487 45 1PY 0.01134 -0.27018 0.36417 0.07478 -0.00093 46 1PZ -0.18662 -0.12064 0.07763 -0.04820 -0.04136 47 1D 0 -0.02539 0.01853 -0.03143 -0.01041 -0.00057 48 1D+1 -0.01075 -0.00849 0.00496 -0.00415 -0.00378 49 1D-1 0.05368 0.04052 -0.04266 -0.00532 0.00700 50 1D+2 -0.08322 0.00079 -0.02548 -0.01811 -0.00391 51 1D-2 0.00573 -0.02203 0.02916 0.00432 0.00167 52 17 O 1S 0.48174 0.38475 -0.39458 -0.02416 0.05279 53 1PX -0.02756 -0.03176 0.02375 -0.00808 -0.00764 54 1PY 0.22524 0.09078 -0.06956 0.00872 0.01190 55 1PZ 0.15134 0.08145 -0.08362 -0.01253 -0.00159 56 18 H 1S 0.02930 -0.05155 -0.03235 -0.10495 -0.14054 57 19 H 1S 0.02375 -0.08347 -0.00683 -0.15256 0.09555 6 7 8 9 10 O O O O O Eigenvalues -- -0.90160 -0.84411 -0.77123 -0.74690 -0.71372 1 1 C 1S 0.30517 0.27140 0.10769 -0.13192 0.20117 2 1PX -0.07946 0.16654 0.13468 0.00048 0.05106 3 1PY -0.14450 0.05657 0.14462 0.10718 -0.13088 4 1PZ 0.09609 -0.13027 -0.13081 -0.02921 0.00492 5 2 C 1S 0.27928 -0.20208 -0.29745 0.03091 -0.13208 6 1PX 0.16388 0.11811 0.02002 -0.14174 0.19394 7 1PY -0.05119 -0.07041 0.18704 0.06940 -0.05941 8 1PZ -0.09233 -0.06504 -0.06354 0.08329 -0.10996 9 3 C 1S -0.14122 -0.17779 0.19814 0.15986 -0.14067 10 1PX 0.14510 -0.22140 0.00782 0.04866 -0.09835 11 1PY 0.02242 -0.00515 0.30840 -0.07587 0.13768 12 1PZ -0.08770 0.13335 -0.08274 0.01931 0.04979 13 4 C 1S 0.10583 -0.20320 0.22356 -0.12321 0.17169 14 1PX -0.13939 -0.17543 -0.09185 -0.07179 0.12242 15 1PY 0.14016 0.13696 -0.25591 -0.07795 0.03792 16 1PZ 0.04408 0.07028 0.14391 0.06480 -0.09628 17 5 C 1S -0.30122 -0.17174 -0.28324 -0.07663 0.10943 18 1PX -0.13774 0.14676 -0.05422 0.13252 -0.19625 19 1PY 0.06600 -0.04240 -0.17163 -0.07704 0.08781 20 1PZ 0.07194 -0.09239 0.08964 -0.07072 0.11127 21 6 C 1S -0.26076 0.30630 0.10222 0.15445 -0.19886 22 1PX 0.03862 0.12258 0.06755 0.04622 -0.07205 23 1PY -0.20603 -0.15008 -0.22754 0.04924 -0.09871 24 1PZ 0.03259 -0.04148 0.02128 -0.04572 0.07918 25 7 H 1S -0.13338 0.21111 -0.07264 -0.10336 0.18486 26 8 H 1S 0.15232 0.17987 0.05856 -0.10115 0.16963 27 9 H 1S 0.11592 -0.07666 -0.25266 0.00894 -0.07137 28 10 C 1S -0.33002 0.32037 -0.16561 -0.09025 0.24234 29 1PX -0.03143 -0.09350 0.06931 0.15583 -0.12155 30 1PY 0.00222 0.02203 0.14564 -0.00809 0.00443 31 1PZ 0.01298 0.05952 -0.08078 -0.02867 0.13400 32 11 C 1S 0.36862 0.26981 -0.15207 0.09369 -0.21849 33 1PX 0.01582 -0.09423 0.03560 -0.13848 0.11400 34 1PY -0.00149 0.05602 -0.17741 0.05598 -0.12134 35 1PZ -0.00320 0.05251 0.04746 0.01859 -0.07808 36 12 H 1S -0.12571 -0.06630 -0.24845 -0.05062 0.05793 37 13 H 1S -0.12570 0.19652 0.05338 0.11196 -0.16250 38 14 H 1S 0.16878 0.13354 -0.17611 0.06699 -0.14042 39 15 O 1S 0.05335 -0.04068 -0.05322 0.43677 0.26804 40 1PX 0.03956 0.05072 -0.00913 0.07923 0.01279 41 1PY 0.04057 0.03622 -0.04646 0.26605 0.13694 42 1PZ 0.01321 0.05880 -0.01086 -0.01580 -0.04037 43 16 S 1S -0.03925 0.02542 0.01548 -0.43564 -0.28366 44 1PX -0.01330 0.02915 0.00512 0.01903 0.01985 45 1PY 0.00075 -0.03444 0.01495 -0.00330 0.00177 46 1PZ -0.04608 0.07132 -0.01832 -0.08249 -0.00224 47 1D 0 -0.00085 0.00663 -0.00192 -0.00121 0.00051 48 1D+1 -0.00421 0.00476 -0.00057 -0.00423 0.00089 49 1D-1 0.00804 0.00441 -0.00085 0.01292 -0.00214 50 1D+2 -0.00266 0.00985 0.00062 -0.00767 -0.00658 51 1D-2 0.00227 -0.00065 0.00209 0.00024 -0.00098 52 17 O 1S 0.06158 -0.00994 -0.02333 0.42020 0.28651 53 1PX -0.00549 0.00825 -0.00034 0.03280 0.03221 54 1PY 0.00419 -0.00759 0.01342 -0.15289 -0.14138 55 1PZ -0.01035 0.02005 -0.00292 -0.14522 -0.10566 56 18 H 1S -0.14700 0.15698 -0.17958 -0.06356 0.15193 57 19 H 1S 0.15597 0.19227 -0.07299 0.10565 -0.17457 11 12 13 14 15 O O O O O Eigenvalues -- -0.63165 -0.60949 -0.59015 -0.56513 -0.54390 1 1 C 1S 0.03681 -0.02602 0.18467 -0.01397 -0.02304 2 1PX 0.26255 -0.10974 0.10602 -0.03199 0.11451 3 1PY -0.21896 -0.25302 -0.12709 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07867 52 17 O 1S 0.00000 1.87396 53 1PX 0.00000 0.00000 1.63513 54 1PY 0.00000 0.00000 0.00000 1.47407 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62578 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82818 57 19 H 1S 0.00000 0.85006 Gross orbital populations: 1 1 1 C 1S 1.10816 2 1PX 0.99705 3 1PY 1.00846 4 1PZ 0.94857 5 2 C 1S 1.11267 6 1PX 1.01229 7 1PY 1.06647 8 1PZ 1.04937 9 3 C 1S 1.08954 10 1PX 0.90263 11 1PY 0.93247 12 1PZ 0.88897 13 4 C 1S 1.08713 14 1PX 1.00836 15 1PY 0.98755 16 1PZ 1.05998 17 5 C 1S 1.10909 18 1PX 0.96224 19 1PY 1.04615 20 1PZ 0.96280 21 6 C 1S 1.10576 22 1PX 1.06120 23 1PY 0.98621 24 1PZ 1.05572 25 7 H 1S 0.82915 26 8 H 1S 0.85790 27 9 H 1S 0.83941 28 10 C 1S 1.12688 29 1PX 1.09306 30 1PY 1.16708 31 1PZ 1.13584 32 11 C 1S 1.13628 33 1PX 0.94179 34 1PY 1.02951 35 1PZ 0.99749 36 12 H 1S 0.85705 37 13 H 1S 0.84711 38 14 H 1S 0.85277 39 15 O 1S 1.88321 40 1PX 1.61785 41 1PY 1.42667 42 1PZ 1.70510 43 16 S 1S 1.88071 44 1PX 0.82325 45 1PY 0.77525 46 1PZ 0.85695 47 1D 0 0.07037 48 1D+1 0.01579 49 1D-1 0.13282 50 1D+2 0.18599 51 1D-2 0.07867 52 17 O 1S 1.87396 53 1PX 1.63513 54 1PY 1.47407 55 1PZ 1.62578 56 18 H 1S 0.82818 57 19 H 1S 0.85006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062240 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.813603 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143011 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208896 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857899 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.522867 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.105066 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857052 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852775 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632839 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819798 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608944 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828180 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.850063 Mulliken charges: 1 1 C -0.062240 2 C -0.240814 3 C 0.186397 4 C -0.143011 5 C -0.080287 6 C -0.208896 7 H 0.170852 8 H 0.142101 9 H 0.160595 10 C -0.522867 11 C -0.105066 12 H 0.142948 13 H 0.152886 14 H 0.147225 15 O -0.632839 16 S 1.180202 17 O -0.608944 18 H 0.171820 19 H 0.149937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079861 2 C -0.080220 3 C 0.186397 4 C -0.143011 5 C 0.062661 6 C -0.056009 10 C -0.180196 11 C 0.192097 15 O -0.632839 16 S 1.180202 17 O -0.608944 APT charges: 1 1 C -0.062240 2 C -0.240814 3 C 0.186397 4 C -0.143011 5 C -0.080287 6 C -0.208896 7 H 0.170852 8 H 0.142101 9 H 0.160595 10 C -0.522867 11 C -0.105066 12 H 0.142948 13 H 0.152886 14 H 0.147225 15 O -0.632839 16 S 1.180202 17 O -0.608944 18 H 0.171820 19 H 0.149937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079861 2 C -0.080220 3 C 0.186397 4 C -0.143011 5 C 0.062661 6 C -0.056009 10 C -0.180196 11 C 0.192097 15 O -0.632839 16 S 1.180202 17 O -0.608944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1723 Y= 1.3731 Z= 2.2762 Tot= 2.6639 N-N= 3.407166644348D+02 E-N=-6.100117122347D+02 KE=-3.439273674916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170161 -0.907422 2 O -1.097613 -1.025600 3 O -1.085763 -0.952212 4 O -1.014579 -1.016708 5 O -0.988256 -1.004762 6 O -0.901603 -0.910627 7 O -0.844108 -0.860771 8 O -0.771231 -0.777627 9 O -0.746900 -0.653211 10 O -0.713717 -0.687461 11 O -0.631652 -0.623049 12 O -0.609487 -0.581071 13 O -0.590151 -0.608407 14 O -0.565127 -0.451833 15 O -0.543900 -0.402975 16 O -0.535529 -0.429263 17 O -0.525769 -0.525673 18 O -0.518236 -0.444458 19 O -0.509525 -0.522856 20 O -0.494676 -0.484598 21 O -0.478797 -0.443241 22 O -0.452852 -0.438709 23 O -0.442123 -0.336428 24 O -0.432084 -0.405048 25 O -0.426665 -0.315724 26 O -0.398481 -0.386830 27 O -0.377575 -0.371974 28 O -0.342634 -0.284422 29 O -0.310455 -0.343411 30 V -0.031832 -0.297428 31 V -0.011426 -0.159967 32 V 0.020662 -0.127342 33 V 0.033441 -0.273499 34 V 0.044916 -0.213610 35 V 0.094445 -0.217761 36 V 0.104265 -0.050937 37 V 0.142477 -0.217090 38 V 0.144727 -0.211695 39 V 0.160199 -0.229026 40 V 0.170818 -0.198551 41 V 0.184334 -0.215964 42 V 0.189649 -0.205847 43 V 0.195441 -0.213350 44 V 0.208701 -0.221486 45 V 0.209818 -0.236930 46 V 0.214299 -0.254737 47 V 0.215865 -0.245153 48 V 0.216461 -0.243218 49 V 0.224872 -0.221357 50 V 0.226529 -0.217676 51 V 0.228089 -0.233050 52 V 0.235080 -0.243074 53 V 0.284727 -0.062078 54 V 0.294313 -0.120952 55 V 0.299814 -0.095805 56 V 0.305876 -0.102593 57 V 0.336062 -0.039425 Total kinetic energy from orbitals=-3.439273674916D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.593 -5.485 123.131 -20.307 1.989 51.815 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.000004126 -0.000001610 0.000003773 2 6 0.000003343 0.000020685 0.000002760 3 6 -0.000026180 -0.000014883 -0.000005953 4 6 -0.000006035 0.000018699 0.000019365 5 6 0.000007528 -0.000026378 0.000007497 6 6 -0.000004503 0.000005884 -0.000003403 7 1 0.000009287 -0.000000353 0.000003184 8 1 0.000000286 0.000000797 0.000001291 9 1 0.000001645 0.000000388 0.000002901 10 6 -0.000981343 0.000274795 -0.001324363 11 6 0.002157566 0.001129837 0.001284456 12 1 0.000000630 0.000006837 -0.000002636 13 1 -0.000000125 0.000000180 -0.000000446 14 1 -0.000016601 -0.000011862 -0.000006988 15 8 -0.002100214 -0.001116019 -0.001235404 16 16 0.000945710 -0.000301422 0.001256289 17 8 0.000013759 0.000010779 0.000014473 18 1 0.000004892 -0.000009368 0.000001102 19 1 -0.000005519 0.000013014 -0.000017898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157566 RMS 0.000594195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003203345 RMS 0.000815515 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03967 0.00566 0.00710 0.00851 0.01075 Eigenvalues --- 0.01495 0.01731 0.01952 0.02260 0.02308 Eigenvalues --- 0.02552 0.02627 0.02841 0.03042 0.03259 Eigenvalues --- 0.03437 0.06170 0.07154 0.07997 0.08550 Eigenvalues --- 0.09366 0.10326 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13506 0.14782 0.14930 0.16456 Eigenvalues --- 0.18631 0.22735 0.25162 0.26250 0.26333 Eigenvalues --- 0.26815 0.27242 0.27463 0.27965 0.28049 Eigenvalues --- 0.29700 0.40191 0.41255 0.43284 0.45672 Eigenvalues --- 0.49054 0.57710 0.64367 0.67941 0.70806 Eigenvalues --- 0.81422 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.69243 -0.31760 0.30260 0.25455 -0.24520 R19 R18 A29 R7 D18 1 -0.17451 0.15231 -0.13812 0.12139 0.10828 RFO step: Lambda0=3.309024215D-06 Lambda=-4.25646102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02503914 RMS(Int)= 0.00030320 Iteration 2 RMS(Cart)= 0.00033591 RMS(Int)= 0.00009076 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55715 0.00009 0.00000 0.00140 0.00140 2.55855 R2 2.73912 0.00016 0.00000 -0.00136 -0.00136 2.73776 R3 2.05978 0.00000 0.00000 0.00024 0.00024 2.06002 R4 2.76373 -0.00008 0.00000 -0.00334 -0.00334 2.76039 R5 2.05876 0.00000 0.00000 0.00030 0.00030 2.05907 R6 2.76329 -0.00072 0.00000 -0.00310 -0.00310 2.76019 R7 2.58805 0.00008 0.00000 0.00829 0.00829 2.59635 R8 2.75874 -0.00009 0.00000 -0.00005 -0.00005 2.75869 R9 2.58517 -0.00068 0.00000 0.00009 0.00009 2.58526 R10 2.55712 0.00006 0.00000 0.00059 0.00058 2.55770 R11 2.06042 0.00001 0.00000 0.00009 0.00009 2.06051 R12 2.05543 0.00000 0.00000 0.00027 0.00027 2.05570 R13 2.04483 0.00000 0.00000 0.00305 0.00305 2.04788 R14 2.04350 0.00001 0.00000 0.00232 0.00232 2.04582 R15 2.04733 -0.00001 0.00000 -0.00036 -0.00036 2.04697 R16 3.91751 0.00132 0.00000 0.06413 0.06413 3.98164 R17 2.04987 -0.00017 0.00000 -0.00048 -0.00045 2.04942 R18 2.73673 0.00019 0.00000 0.00617 0.00617 2.74290 R19 4.07269 0.00021 0.00000 0.00940 0.00938 4.08207 R20 2.68858 -0.00001 0.00000 0.00580 0.00580 2.69438 A1 2.10882 0.00002 0.00000 -0.00016 -0.00016 2.10865 A2 2.12160 -0.00001 0.00000 -0.00058 -0.00058 2.12102 A3 2.05276 -0.00001 0.00000 0.00074 0.00074 2.05350 A4 2.12302 -0.00020 0.00000 -0.00062 -0.00062 2.12240 A5 2.11887 0.00010 0.00000 -0.00066 -0.00067 2.11820 A6 2.04129 0.00010 0.00000 0.00129 0.00129 2.04258 A7 2.05034 0.00014 0.00000 0.00163 0.00162 2.05196 A8 2.10203 0.00071 0.00000 0.00019 0.00018 2.10221 A9 2.12473 -0.00091 0.00000 -0.00256 -0.00256 2.12216 A10 2.06085 0.00029 0.00000 -0.00013 -0.00013 2.06072 A11 2.11199 -0.00177 0.00000 0.00047 0.00047 2.11246 A12 2.10356 0.00144 0.00000 -0.00030 -0.00030 2.10326 A13 2.12438 -0.00025 0.00000 -0.00053 -0.00053 2.12385 A14 2.04081 0.00013 0.00000 0.00043 0.00043 2.04125 A15 2.11794 0.00013 0.00000 0.00011 0.00011 2.11804 A16 2.09850 0.00000 0.00000 -0.00016 -0.00016 2.09834 A17 2.05690 0.00000 0.00000 0.00055 0.00055 2.05745 A18 2.12776 0.00000 0.00000 -0.00039 -0.00039 2.12737 A19 2.15134 0.00000 0.00000 -0.00742 -0.00788 2.14346 A20 2.12433 -0.00001 0.00000 -0.00572 -0.00618 2.11816 A21 1.96569 0.00001 0.00000 -0.00195 -0.00244 1.96325 A22 2.13275 0.00022 0.00000 0.00050 0.00048 2.13323 A23 1.71228 -0.00320 0.00000 -0.01008 -0.01008 1.70221 A24 2.16247 0.00046 0.00000 0.00219 0.00210 2.16457 A25 1.73168 0.00281 0.00000 0.01878 0.01878 1.75047 A26 1.97870 -0.00051 0.00000 -0.00040 -0.00044 1.97826 A27 2.13131 -0.00270 0.00000 -0.01397 -0.01405 2.11727 A28 1.99242 -0.00181 0.00000 -0.00650 -0.00639 1.98602 A29 2.29483 -0.00001 0.00000 -0.01731 -0.01731 2.27752 D1 -0.01395 -0.00018 0.00000 -0.00084 -0.00084 -0.01479 D2 3.13072 -0.00035 0.00000 -0.00221 -0.00222 3.12851 D3 3.13255 0.00004 0.00000 -0.00038 -0.00038 3.13217 D4 -0.00596 -0.00013 0.00000 -0.00176 -0.00176 -0.00771 D5 0.00206 0.00015 0.00000 -0.00084 -0.00084 0.00122 D6 -3.13314 0.00017 0.00000 0.00015 0.00015 -3.13299 D7 3.13893 -0.00006 0.00000 -0.00129 -0.00129 3.13764 D8 0.00373 -0.00003 0.00000 -0.00030 -0.00030 0.00343 D9 0.00154 -0.00012 0.00000 0.00245 0.00245 0.00399 D10 3.02688 -0.00073 0.00000 -0.00479 -0.00480 3.02208 D11 3.14018 0.00005 0.00000 0.00377 0.00377 -3.13924 D12 -0.11767 -0.00056 0.00000 -0.00347 -0.00348 -0.12115 D13 0.02146 0.00043 0.00000 -0.00242 -0.00242 0.01903 D14 3.03877 0.00008 0.00000 -0.00209 -0.00209 3.03668 D15 -3.00227 0.00094 0.00000 0.00472 0.00471 -2.99756 D16 0.01504 0.00058 0.00000 0.00506 0.00505 0.02009 D17 2.83935 0.00027 0.00000 -0.03979 -0.03972 2.79963 D18 0.02721 0.00028 0.00000 0.01837 0.01829 0.04550 D19 -0.42354 -0.00029 0.00000 -0.04705 -0.04697 -0.47051 D20 3.04750 -0.00028 0.00000 0.01110 0.01104 3.05854 D21 -0.03399 -0.00047 0.00000 0.00090 0.00090 -0.03309 D22 3.11847 -0.00030 0.00000 0.00061 0.00061 3.11907 D23 -3.05193 0.00012 0.00000 0.00051 0.00051 -3.05142 D24 0.10053 0.00029 0.00000 0.00021 0.00021 0.10074 D25 -2.91748 0.00142 0.00000 0.01243 0.01243 -2.90505 D26 -1.06195 0.00270 0.00000 0.02862 0.02861 -1.03334 D27 0.37976 0.00007 0.00000 -0.00664 -0.00663 0.37312 D28 0.09680 0.00097 0.00000 0.01279 0.01280 0.10959 D29 1.95233 0.00225 0.00000 0.02898 0.02898 1.98130 D30 -2.88915 -0.00039 0.00000 -0.00628 -0.00627 -2.89542 D31 0.02242 0.00018 0.00000 0.00077 0.00077 0.02318 D32 -3.12584 0.00015 0.00000 -0.00026 -0.00026 -3.12610 D33 -3.13052 0.00000 0.00000 0.00108 0.00108 -3.12944 D34 0.00441 -0.00002 0.00000 0.00005 0.00005 0.00447 D35 0.70446 -0.00004 0.00000 -0.00575 -0.00569 0.69877 D36 2.87978 0.00005 0.00000 -0.00285 -0.00288 2.87691 D37 -1.78423 -0.00028 0.00000 0.00054 0.00050 -1.78373 D38 -2.35212 0.00031 0.00000 0.00621 0.00625 -2.34586 Item Value Threshold Converged? Maximum Force 0.003203 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.083473 0.001800 NO RMS Displacement 0.025097 0.001200 NO Predicted change in Energy=-2.137055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526265 -1.144922 -0.264504 2 6 0 1.450096 -1.395964 0.517770 3 6 0 0.504250 -0.343159 0.879339 4 6 0 0.756228 0.999069 0.361289 5 6 0 1.918104 1.195930 -0.500344 6 6 0 2.768832 0.183591 -0.789028 7 1 0 -1.221292 0.089728 2.108482 8 1 0 3.236065 -1.929738 -0.526423 9 1 0 1.252499 -2.394277 0.907103 10 6 0 -0.652213 -0.648320 1.555468 11 6 0 -0.145538 2.009854 0.552910 12 1 0 2.076761 2.200170 -0.894354 13 1 0 3.643421 0.329915 -1.419153 14 1 0 -0.091542 2.943445 0.006246 15 8 0 -1.785245 1.103400 -0.410999 16 16 0 -2.062122 -0.313055 -0.256781 17 8 0 -1.810361 -1.406747 -1.136200 18 1 0 -0.869773 -1.660707 1.871329 19 1 0 -0.896562 2.012759 1.335284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353926 0.000000 3 C 2.457589 1.460738 0.000000 4 C 2.849798 2.498424 1.460632 0.000000 5 C 2.430035 2.823739 2.504257 1.459836 0.000000 6 C 1.448763 2.437577 2.861685 2.457398 1.353479 7 H 4.604303 3.445861 2.162332 2.791087 4.229121 8 H 1.090116 2.136572 3.457776 3.938977 3.392271 9 H 2.134486 1.089611 2.183513 3.472606 3.913249 10 C 3.696164 2.460791 1.373929 2.474602 3.772817 11 C 4.214180 3.761234 2.462814 1.368060 2.455695 12 H 3.433426 3.913948 3.476679 2.182451 1.090374 13 H 2.180916 3.397205 3.948479 3.457401 2.137968 14 H 4.862198 4.633441 3.452394 2.150666 2.710926 15 O 4.864723 4.192477 2.999882 2.658269 3.705582 16 S 4.663192 3.756101 2.806768 3.169665 4.263632 17 O 4.431110 3.655997 3.248237 3.823323 4.591262 18 H 4.044860 2.698889 2.146606 3.463886 4.643002 19 H 4.924024 4.218356 2.778581 2.169781 3.458191 6 7 8 9 10 6 C 0.000000 7 H 4.932085 0.000000 8 H 2.180236 5.557787 0.000000 9 H 3.438245 3.705837 2.491050 0.000000 10 C 4.229927 1.083693 4.592930 2.663957 0.000000 11 C 3.691827 2.695169 5.302885 4.634256 2.885781 12 H 2.134630 4.934383 4.305288 5.003359 4.643578 13 H 1.087830 6.013927 2.463521 4.306877 5.315805 14 H 4.053516 3.720138 5.924915 5.577567 3.951609 15 O 4.661391 2.773690 5.867436 4.816536 2.866928 16 S 4.885495 2.542381 5.545914 4.083236 2.320451 17 O 4.859908 3.621381 5.109967 3.812009 3.026813 18 H 4.870152 1.801063 4.762300 2.443746 1.082603 19 H 4.614506 2.097935 6.007316 4.921764 2.681329 11 12 13 14 15 11 C 0.000000 12 H 2.658835 0.000000 13 H 4.589928 2.495535 0.000000 14 H 1.083212 2.462737 4.776217 0.000000 15 O 2.106992 4.043714 5.575398 2.535446 0.000000 16 S 3.118462 4.883969 5.858135 3.815385 1.451479 17 O 4.159073 5.308301 5.730601 4.814944 2.612927 18 H 3.966833 5.589046 5.929483 5.028160 3.699648 19 H 1.084507 3.721163 5.570487 1.811236 2.160137 16 17 18 19 16 S 0.000000 17 O 1.425806 0.000000 18 H 2.786882 3.161397 0.000000 19 H 3.050018 4.316976 3.712467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511396 -1.175755 -0.229003 2 6 0 1.421902 -1.402962 0.542032 3 6 0 0.486863 -0.332911 0.880332 4 6 0 0.764733 0.999936 0.351416 5 6 0 1.940140 1.170892 -0.497298 6 6 0 2.779741 0.143445 -0.764367 7 1 0 -1.247659 0.137790 2.082643 8 1 0 3.213044 -1.973412 -0.473516 9 1 0 1.204997 -2.394108 0.939315 10 6 0 -0.682349 -0.614219 1.544780 11 6 0 -0.124692 2.025519 0.520799 12 1 0 2.118256 2.168473 -0.899818 13 1 0 3.664255 0.270468 -1.384751 14 1 0 -0.050305 2.952319 -0.034949 15 8 0 -1.764993 1.132323 -0.454407 16 16 0 -2.064229 -0.278289 -0.288811 17 8 0 -1.817184 -1.384848 -1.153345 18 1 0 -0.918487 -1.619940 1.868494 19 1 0 -0.885433 2.047567 1.293418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579123 0.8117694 0.6889815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1068435266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007813 0.003886 0.004556 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.540446628531E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000055719 0.000057210 -0.000055862 2 6 -0.000085476 0.000066997 0.000090395 3 6 0.000577857 0.000137038 -0.000222483 4 6 0.000128851 -0.000205078 0.000001635 5 6 -0.000054371 0.000026059 0.000046955 6 6 0.000017653 -0.000071445 0.000009892 7 1 0.000043222 0.000071322 0.000162863 8 1 -0.000000485 -0.000002340 -0.000001918 9 1 -0.000001842 -0.000005871 -0.000004060 10 6 -0.000346601 -0.000168299 0.000151134 11 6 -0.000139264 0.000060688 -0.000015663 12 1 0.000000419 0.000000479 -0.000000978 13 1 0.000000183 0.000000236 -0.000001408 14 1 0.000026084 0.000030584 0.000002340 15 8 -0.000001528 0.000225111 -0.000049062 16 16 -0.000362597 0.000012415 -0.000210341 17 8 0.000027398 -0.000131460 -0.000138544 18 1 0.000096415 -0.000118907 0.000211808 19 1 0.000018363 0.000015261 0.000023298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577857 RMS 0.000136822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001263880 RMS 0.000274981 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04048 0.00562 0.00703 0.00850 0.01075 Eigenvalues --- 0.01496 0.01694 0.01945 0.02255 0.02308 Eigenvalues --- 0.02507 0.02635 0.02827 0.03040 0.03225 Eigenvalues --- 0.03432 0.06168 0.07170 0.08018 0.08548 Eigenvalues --- 0.09371 0.10326 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13504 0.14782 0.14933 0.16456 Eigenvalues --- 0.18639 0.22865 0.25277 0.26250 0.26340 Eigenvalues --- 0.26818 0.27241 0.27466 0.27970 0.28049 Eigenvalues --- 0.29808 0.40196 0.41276 0.43365 0.45672 Eigenvalues --- 0.49104 0.57884 0.64367 0.67952 0.70816 Eigenvalues --- 0.81805 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.72468 0.30499 -0.28180 0.25442 -0.21416 R19 R18 A29 R7 R6 1 -0.17811 0.14984 -0.12700 0.11743 -0.10311 RFO step: Lambda0=4.923030322D-06 Lambda=-1.35425124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379130 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55855 0.00003 0.00000 0.00023 0.00023 2.55878 R2 2.73776 -0.00012 0.00000 -0.00030 -0.00030 2.73746 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76039 -0.00006 0.00000 -0.00036 -0.00036 2.76004 R5 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05904 R6 2.76019 0.00014 0.00000 -0.00076 -0.00076 2.75943 R7 2.59635 0.00048 0.00000 0.00080 0.00080 2.59715 R8 2.75869 -0.00001 0.00000 -0.00044 -0.00044 2.75825 R9 2.58526 0.00039 0.00000 0.00094 0.00094 2.58620 R10 2.55770 0.00001 0.00000 0.00024 0.00024 2.55795 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 R13 2.04788 0.00011 0.00000 0.00005 0.00005 2.04793 R14 2.04582 0.00015 0.00000 0.00022 0.00022 2.04605 R15 2.04697 0.00003 0.00000 0.00016 0.00016 2.04713 R16 3.98164 0.00035 0.00000 -0.00975 -0.00975 3.97189 R17 2.04942 0.00002 0.00000 0.00009 0.00009 2.04951 R18 2.74290 0.00014 0.00000 0.00089 0.00089 2.74379 R19 4.08207 0.00004 0.00000 -0.00083 -0.00083 4.08124 R20 2.69438 0.00019 0.00000 0.00018 0.00018 2.69457 A1 2.10865 -0.00002 0.00000 -0.00004 -0.00004 2.10862 A2 2.12102 0.00001 0.00000 -0.00008 -0.00008 2.12094 A3 2.05350 0.00001 0.00000 0.00012 0.00012 2.05362 A4 2.12240 0.00007 0.00000 -0.00011 -0.00011 2.12229 A5 2.11820 -0.00004 0.00000 -0.00006 -0.00006 2.11814 A6 2.04258 -0.00003 0.00000 0.00017 0.00017 2.04275 A7 2.05196 -0.00003 0.00000 0.00011 0.00011 2.05208 A8 2.10221 -0.00025 0.00000 0.00007 0.00007 2.10228 A9 2.12216 0.00029 0.00000 -0.00017 -0.00017 2.12200 A10 2.06072 -0.00009 0.00000 0.00020 0.00020 2.06093 A11 2.11246 0.00060 0.00000 -0.00006 -0.00006 2.11240 A12 2.10326 -0.00049 0.00000 -0.00009 -0.00009 2.10316 A13 2.12385 0.00009 0.00000 -0.00011 -0.00011 2.12374 A14 2.04125 -0.00004 0.00000 0.00021 0.00021 2.04146 A15 2.11804 -0.00005 0.00000 -0.00011 -0.00011 2.11794 A16 2.09834 -0.00002 0.00000 -0.00009 -0.00009 2.09825 A17 2.05745 0.00001 0.00000 0.00015 0.00015 2.05760 A18 2.12737 0.00001 0.00000 -0.00006 -0.00006 2.12731 A19 2.14346 -0.00006 0.00000 -0.00043 -0.00043 2.14303 A20 2.11816 -0.00006 0.00000 -0.00051 -0.00052 2.11764 A21 1.96325 0.00002 0.00000 -0.00031 -0.00032 1.96294 A22 2.13323 -0.00010 0.00000 -0.00039 -0.00039 2.13284 A23 1.70221 0.00126 0.00000 0.00263 0.00263 1.70484 A24 2.16457 -0.00011 0.00000 -0.00053 -0.00054 2.16403 A25 1.75047 -0.00091 0.00000 -0.00284 -0.00284 1.74762 A26 1.97826 0.00017 0.00000 0.00043 0.00042 1.97869 A27 2.11727 0.00082 0.00000 0.00096 0.00095 2.11822 A28 1.98602 0.00057 0.00000 0.00101 0.00101 1.98704 A29 2.27752 -0.00006 0.00000 -0.00070 -0.00070 2.27681 D1 -0.01479 0.00006 0.00000 0.00004 0.00004 -0.01475 D2 3.12851 0.00011 0.00000 -0.00017 -0.00017 3.12834 D3 3.13217 0.00000 0.00000 0.00007 0.00007 3.13224 D4 -0.00771 0.00004 0.00000 -0.00013 -0.00013 -0.00785 D5 0.00122 -0.00004 0.00000 0.00035 0.00035 0.00156 D6 -3.13299 -0.00006 0.00000 0.00035 0.00035 -3.13264 D7 3.13764 0.00002 0.00000 0.00031 0.00031 3.13796 D8 0.00343 0.00001 0.00000 0.00032 0.00032 0.00375 D9 0.00399 0.00002 0.00000 -0.00098 -0.00098 0.00301 D10 3.02208 0.00022 0.00000 -0.00088 -0.00088 3.02120 D11 -3.13924 -0.00002 0.00000 -0.00078 -0.00078 -3.14002 D12 -0.12115 0.00018 0.00000 -0.00068 -0.00068 -0.12183 D13 0.01903 -0.00012 0.00000 0.00152 0.00152 0.02055 D14 3.03668 0.00001 0.00000 0.00199 0.00199 3.03867 D15 -2.99756 -0.00029 0.00000 0.00140 0.00140 -2.99616 D16 0.02009 -0.00016 0.00000 0.00187 0.00187 0.02196 D17 2.79963 -0.00022 0.00000 -0.00196 -0.00196 2.79768 D18 0.04550 0.00009 0.00000 0.00212 0.00212 0.04762 D19 -0.47051 -0.00003 0.00000 -0.00183 -0.00183 -0.47234 D20 3.05854 0.00028 0.00000 0.00225 0.00224 3.06079 D21 -0.03309 0.00014 0.00000 -0.00120 -0.00120 -0.03429 D22 3.11907 0.00010 0.00000 -0.00101 -0.00101 3.11806 D23 -3.05142 -0.00007 0.00000 -0.00167 -0.00167 -3.05309 D24 0.10074 -0.00011 0.00000 -0.00148 -0.00148 0.09926 D25 -2.90505 -0.00049 0.00000 -0.00078 -0.00078 -2.90583 D26 -1.03334 -0.00075 0.00000 -0.00255 -0.00255 -1.03589 D27 0.37312 -0.00009 0.00000 0.00389 0.00389 0.37702 D28 0.10959 -0.00032 0.00000 -0.00028 -0.00028 0.10931 D29 1.98130 -0.00058 0.00000 -0.00205 -0.00205 1.97925 D30 -2.89542 0.00008 0.00000 0.00439 0.00439 -2.89103 D31 0.02318 -0.00006 0.00000 0.00026 0.00026 0.02344 D32 -3.12610 -0.00005 0.00000 0.00025 0.00025 -3.12584 D33 -3.12944 -0.00002 0.00000 0.00006 0.00006 -3.12938 D34 0.00447 0.00000 0.00000 0.00005 0.00005 0.00452 D35 0.69877 -0.00003 0.00000 -0.00186 -0.00185 0.69692 D36 2.87691 0.00000 0.00000 -0.00226 -0.00226 2.87465 D37 -1.78373 0.00004 0.00000 0.00266 0.00266 -1.78107 D38 -2.34586 -0.00008 0.00000 0.00163 0.00164 -2.34423 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.014221 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-4.309372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527986 -1.144954 -0.262722 2 6 0 1.452179 -1.396306 0.520161 3 6 0 0.504926 -0.344371 0.879809 4 6 0 0.755379 0.997226 0.360527 5 6 0 1.916177 1.194495 -0.502068 6 6 0 2.768392 0.182883 -0.789509 7 1 0 -1.220957 0.087934 2.108955 8 1 0 3.238904 -1.929196 -0.523312 9 1 0 1.256130 -2.394283 0.911094 10 6 0 -0.651918 -0.650132 1.555874 11 6 0 -0.147157 2.007927 0.552537 12 1 0 2.073205 2.198283 -0.897872 13 1 0 3.642453 0.329570 -1.420255 14 1 0 -0.093688 2.941338 0.005348 15 8 0 -1.785035 1.108504 -0.409799 16 16 0 -2.064508 -0.308440 -0.260398 17 8 0 -1.812692 -1.399221 -1.143566 18 1 0 -0.867085 -1.662310 1.874441 19 1 0 -0.894816 2.012024 1.338189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354048 0.000000 3 C 2.457455 1.460549 0.000000 4 C 2.849476 2.498001 1.460227 0.000000 5 C 2.429942 2.823561 2.503862 1.459602 0.000000 6 C 1.448603 2.437517 2.861451 2.457226 1.353607 7 H 4.604285 3.445706 2.162488 2.791006 4.228892 8 H 1.090113 2.136631 3.457609 3.938656 3.392272 9 H 2.134546 1.089597 2.183443 3.472205 3.913057 10 C 3.696476 2.461037 1.374351 2.474495 3.772650 11 C 4.214462 3.761346 2.462848 1.368559 2.455852 12 H 3.433289 3.913765 3.476311 2.182377 1.090370 13 H 2.180857 3.397228 3.948236 3.457187 2.138034 14 H 4.862388 4.633562 3.452376 2.150962 2.710810 15 O 4.868456 4.197434 3.002974 2.656970 3.703361 16 S 4.668058 3.762952 2.811290 3.168923 4.261816 17 O 4.436443 3.664339 3.252401 3.821027 4.587304 18 H 4.044952 2.698855 2.146781 3.463735 4.642810 19 H 4.923921 4.218325 2.778846 2.169973 3.457829 6 7 8 9 10 6 C 0.000000 7 H 4.932040 0.000000 8 H 2.180165 5.557697 0.000000 9 H 3.438135 3.705702 2.491027 0.000000 10 C 4.230042 1.083719 4.593203 2.664291 0.000000 11 C 3.692194 2.694783 5.303187 4.634352 2.885610 12 H 2.134681 4.934175 4.305256 5.003161 4.643343 13 H 1.087814 6.013856 2.463612 4.306866 5.315899 14 H 4.053687 3.719920 5.925180 5.577744 3.951507 15 O 4.662044 2.775584 5.872007 4.823169 2.870649 16 S 4.886541 2.546080 5.551770 4.092648 2.326157 17 O 4.859500 3.625007 5.117051 3.824845 3.032410 18 H 4.870120 1.800993 4.762309 2.443740 1.082722 19 H 4.614320 2.098230 6.007165 4.921840 2.682063 11 12 13 14 15 11 C 0.000000 12 H 2.658933 0.000000 13 H 4.590199 2.495498 0.000000 14 H 1.083296 2.462390 4.776236 0.000000 15 O 2.101832 4.038793 5.575427 2.528296 0.000000 16 S 3.114909 4.879621 5.858475 3.809962 1.451949 17 O 4.154447 5.301189 5.729213 4.807851 2.613019 18 H 3.966909 5.588846 5.929464 5.028442 3.706453 19 H 1.084555 3.720727 5.570141 1.811600 2.159699 16 17 18 19 16 S 0.000000 17 O 1.425904 0.000000 18 H 2.797199 3.173603 0.000000 19 H 3.050936 4.317198 3.713363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516501 -1.169888 -0.231476 2 6 0 1.428948 -1.401725 0.541134 3 6 0 0.490075 -0.335674 0.880627 4 6 0 0.762184 0.998247 0.352540 5 6 0 1.934990 1.174309 -0.498321 6 6 0 2.778487 0.150324 -0.767062 7 1 0 -1.244527 0.127611 2.085982 8 1 0 3.221084 -1.964643 -0.476984 9 1 0 1.216739 -2.393837 0.938504 10 6 0 -0.677922 -0.621920 1.545973 11 6 0 -0.130548 2.021057 0.525288 12 1 0 2.108308 2.172641 -0.901061 13 1 0 3.661354 0.281209 -1.388958 14 1 0 -0.059875 2.948882 -0.029399 15 8 0 -1.767789 1.132255 -0.447939 16 16 0 -2.065576 -0.279954 -0.289370 17 8 0 -1.816528 -1.381401 -1.159997 18 1 0 -0.908588 -1.628652 1.870889 19 1 0 -0.887027 2.040845 1.302210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577076 0.8106549 0.6888961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0633807545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001390 -0.000373 -0.000960 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.540821770340E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002014 0.000001020 -0.000000126 2 6 -0.000000961 -0.000002533 -0.000003553 3 6 -0.000024698 -0.000001814 -0.000027545 4 6 0.000006829 0.000015815 0.000002856 5 6 -0.000003297 -0.000001878 -0.000004949 6 6 0.000000421 -0.000001861 0.000000289 7 1 -0.000021212 -0.000005162 -0.000024516 8 1 0.000000131 0.000000086 -0.000000488 9 1 0.000000372 0.000000752 0.000001002 10 6 -0.000000613 0.000007892 0.000004898 11 6 -0.000027997 -0.000010524 -0.000012662 12 1 -0.000000057 0.000000272 -0.000000175 13 1 0.000000166 -0.000000175 -0.000000218 14 1 -0.000005484 -0.000005732 -0.000001313 15 8 0.000048573 0.000014963 0.000031748 16 16 0.000056686 -0.000025135 0.000057130 17 8 -0.000001781 0.000004359 0.000013010 18 1 -0.000026873 0.000011113 -0.000030534 19 1 -0.000002219 -0.000001459 -0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057130 RMS 0.000017132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260931 RMS 0.000054028 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05902 0.00528 0.00706 0.00850 0.01075 Eigenvalues --- 0.01501 0.01705 0.01947 0.02257 0.02308 Eigenvalues --- 0.02528 0.02641 0.02832 0.03040 0.03226 Eigenvalues --- 0.03429 0.06181 0.07245 0.08041 0.08549 Eigenvalues --- 0.09404 0.10326 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13510 0.14782 0.14939 0.16458 Eigenvalues --- 0.18647 0.23115 0.25583 0.26250 0.26368 Eigenvalues --- 0.26828 0.27242 0.27476 0.27981 0.28050 Eigenvalues --- 0.30177 0.40202 0.41325 0.43589 0.45675 Eigenvalues --- 0.49231 0.58301 0.64367 0.67954 0.70840 Eigenvalues --- 0.82516 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.72530 0.30278 -0.26149 0.25758 -0.19707 R19 R18 R7 A29 D15 1 -0.15813 0.15463 0.12251 -0.12034 0.11562 RFO step: Lambda0=4.528230279D-07 Lambda=-5.36321153D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065849 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55878 0.00001 0.00000 -0.00003 -0.00003 2.55874 R2 2.73746 0.00001 0.00000 0.00005 0.00005 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76004 0.00000 0.00000 0.00005 0.00005 2.76009 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75943 -0.00004 0.00000 0.00016 0.00016 2.75959 R7 2.59715 0.00001 0.00000 -0.00009 -0.00009 2.59705 R8 2.75825 -0.00001 0.00000 0.00009 0.00009 2.75833 R9 2.58620 -0.00005 0.00000 -0.00018 -0.00018 2.58602 R10 2.55795 0.00001 0.00000 -0.00004 -0.00004 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.04605 -0.00001 0.00000 -0.00002 -0.00002 2.04602 R15 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R16 3.97189 -0.00011 0.00000 0.00193 0.00193 3.97381 R17 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04949 R18 2.74379 0.00002 0.00000 -0.00019 -0.00019 2.74360 R19 4.08124 -0.00001 0.00000 0.00016 0.00016 4.08139 R20 2.69457 -0.00001 0.00000 -0.00004 -0.00004 2.69452 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A3 2.05362 0.00000 0.00000 -0.00002 -0.00002 2.05360 A4 2.12229 -0.00001 0.00000 0.00003 0.00003 2.12232 A5 2.11814 0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04275 0.00001 0.00000 -0.00003 -0.00003 2.04272 A7 2.05208 0.00001 0.00000 -0.00002 -0.00002 2.05206 A8 2.10228 0.00005 0.00000 -0.00004 -0.00004 2.10224 A9 2.12200 -0.00006 0.00000 0.00007 0.00007 2.12207 A10 2.06093 0.00002 0.00000 -0.00005 -0.00005 2.06088 A11 2.11240 -0.00012 0.00000 0.00003 0.00003 2.11243 A12 2.10316 0.00010 0.00000 0.00001 0.00001 2.10317 A13 2.12374 -0.00002 0.00000 0.00003 0.00003 2.12376 A14 2.04146 0.00001 0.00000 -0.00004 -0.00004 2.04142 A15 2.11794 0.00001 0.00000 0.00002 0.00002 2.11795 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.14303 0.00001 0.00000 0.00013 0.00013 2.14316 A20 2.11764 0.00002 0.00000 0.00019 0.00019 2.11783 A21 1.96294 -0.00001 0.00000 0.00006 0.00006 1.96300 A22 2.13284 0.00002 0.00000 0.00008 0.00008 2.13292 A23 1.70484 -0.00026 0.00000 -0.00053 -0.00053 1.70431 A24 2.16403 0.00002 0.00000 0.00011 0.00011 2.16415 A25 1.74762 0.00018 0.00000 0.00054 0.00054 1.74816 A26 1.97869 -0.00003 0.00000 -0.00009 -0.00009 1.97860 A27 2.11822 -0.00016 0.00000 -0.00004 -0.00004 2.11818 A28 1.98704 -0.00011 0.00000 -0.00016 -0.00016 1.98688 A29 2.27681 0.00002 0.00000 0.00029 0.00029 2.27710 D1 -0.01475 -0.00001 0.00000 0.00003 0.00003 -0.01472 D2 3.12834 -0.00002 0.00000 0.00005 0.00005 3.12839 D3 3.13224 0.00000 0.00000 0.00003 0.00003 3.13227 D4 -0.00785 -0.00001 0.00000 0.00005 0.00005 -0.00780 D5 0.00156 0.00001 0.00000 -0.00006 -0.00006 0.00150 D6 -3.13264 0.00001 0.00000 -0.00008 -0.00008 -3.13272 D7 3.13796 0.00000 0.00000 -0.00006 -0.00006 3.13790 D8 0.00375 0.00000 0.00000 -0.00008 -0.00008 0.00368 D9 0.00301 -0.00001 0.00000 0.00014 0.00014 0.00315 D10 3.02120 -0.00005 0.00000 0.00031 0.00031 3.02151 D11 -3.14002 0.00000 0.00000 0.00012 0.00012 -3.13990 D12 -0.12183 -0.00004 0.00000 0.00029 0.00029 -0.12154 D13 0.02055 0.00003 0.00000 -0.00028 -0.00028 0.02027 D14 3.03867 0.00000 0.00000 -0.00036 -0.00036 3.03831 D15 -2.99616 0.00006 0.00000 -0.00044 -0.00044 -2.99660 D16 0.02196 0.00003 0.00000 -0.00052 -0.00052 0.02143 D17 2.79768 0.00005 0.00000 0.00083 0.00083 2.79850 D18 0.04762 -0.00002 0.00000 -0.00039 -0.00039 0.04723 D19 -0.47234 0.00001 0.00000 0.00100 0.00100 -0.47135 D20 3.06079 -0.00005 0.00000 -0.00022 -0.00022 3.06057 D21 -0.03429 -0.00003 0.00000 0.00026 0.00026 -0.03403 D22 3.11806 -0.00002 0.00000 0.00023 0.00023 3.11829 D23 -3.05309 0.00001 0.00000 0.00035 0.00035 -3.05274 D24 0.09926 0.00002 0.00000 0.00031 0.00031 0.09957 D25 -2.90583 0.00010 0.00000 -0.00002 -0.00002 -2.90585 D26 -1.03589 0.00015 0.00000 0.00030 0.00030 -1.03559 D27 0.37702 0.00002 0.00000 -0.00098 -0.00098 0.37603 D28 0.10931 0.00006 0.00000 -0.00011 -0.00011 0.10920 D29 1.97925 0.00011 0.00000 0.00020 0.00020 1.97946 D30 -2.89103 -0.00001 0.00000 -0.00108 -0.00108 -2.89210 D31 0.02344 0.00001 0.00000 -0.00009 -0.00009 0.02335 D32 -3.12584 0.00001 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12938 0.00000 0.00000 -0.00005 -0.00005 -3.12944 D34 0.00452 0.00000 0.00000 -0.00004 -0.00004 0.00448 D35 0.69692 0.00001 0.00000 0.00057 0.00057 0.69749 D36 2.87465 0.00000 0.00000 0.00065 0.00065 2.87530 D37 -1.78107 -0.00001 0.00000 -0.00074 -0.00074 -1.78181 D38 -2.34423 0.00001 0.00000 -0.00053 -0.00053 -2.34476 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002727 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-4.174705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527705 -1.144940 -0.263068 2 6 0 1.451867 -1.396241 0.519757 3 6 0 0.504860 -0.344170 0.879773 4 6 0 0.755560 0.997562 0.360714 5 6 0 1.916545 1.194767 -0.501721 6 6 0 2.768474 0.183024 -0.789442 7 1 0 -1.221103 0.088276 2.108813 8 1 0 3.238404 -1.929285 -0.523946 9 1 0 1.255569 -2.394282 0.910412 10 6 0 -0.651809 -0.649856 1.556069 11 6 0 -0.146831 2.008274 0.552656 12 1 0 2.073874 2.198650 -0.897167 13 1 0 3.642606 0.329654 -1.420109 14 1 0 -0.093195 2.941775 0.005670 15 8 0 -1.784958 1.107596 -0.410310 16 16 0 -2.064272 -0.309190 -0.260091 17 8 0 -1.812792 -1.400664 -1.142461 18 1 0 -0.867372 -1.662034 1.874326 19 1 0 -0.895258 2.012056 1.337558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457482 1.460577 0.000000 4 C 2.849547 2.498085 1.460314 0.000000 5 C 2.429959 2.823591 2.503938 1.459648 0.000000 6 C 1.448630 2.437527 2.861496 2.457266 1.353584 7 H 4.604369 3.445818 2.162522 2.791030 4.228954 8 H 1.090113 2.136625 3.457640 3.938727 3.392272 9 H 2.134535 1.089601 2.183451 3.472287 3.913091 10 C 3.696442 2.460993 1.374301 2.474580 3.772741 11 C 4.214417 3.761334 2.462864 1.368463 2.455815 12 H 3.433313 3.913796 3.476385 2.182391 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138023 14 H 4.862363 4.633560 3.452413 2.150908 2.710818 15 O 4.867717 4.196577 3.002534 2.657220 3.703658 16 S 4.667413 3.762057 2.810864 3.169298 4.262297 17 O 4.436062 3.663467 3.252249 3.821971 4.588548 18 H 4.045045 2.698958 2.146841 3.463868 4.642963 19 H 4.923953 4.218327 2.778795 2.169936 3.457911 6 7 8 9 10 6 C 0.000000 7 H 4.932098 0.000000 8 H 2.180177 5.557803 0.000000 9 H 3.438152 3.705828 2.491031 0.000000 10 C 4.230065 1.083726 4.593164 2.664204 0.000000 11 C 3.692123 2.694824 5.303137 4.634351 2.885739 12 H 2.134671 4.934214 4.305261 5.003197 4.643457 13 H 1.087818 6.013919 2.463594 4.306867 5.315927 14 H 4.053647 3.719925 5.925138 5.577743 3.951657 15 O 4.661794 2.775415 5.871093 4.822060 2.870420 16 S 4.886504 2.545706 5.550918 4.091336 2.325842 17 O 4.860112 3.624614 5.116305 3.823140 3.032105 18 H 4.870245 1.801026 4.762408 2.443808 1.082710 19 H 4.614372 2.098079 6.007206 4.921821 2.681937 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462425 4.776215 0.000000 15 O 2.102851 4.039556 5.575244 2.529686 0.000000 16 S 3.115730 4.880510 5.858517 3.811108 1.451848 17 O 4.155684 5.302962 5.729962 4.809574 2.613081 18 H 3.967008 5.589005 5.929589 5.028547 3.705722 19 H 1.084541 3.720828 5.570226 1.811521 2.159781 16 17 18 19 16 S 0.000000 17 O 1.425881 0.000000 18 H 2.796157 3.172246 0.000000 19 H 3.050779 4.317294 3.713197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515586 -1.171038 -0.231246 2 6 0 1.427794 -1.401997 0.541259 3 6 0 0.489679 -0.335207 0.880649 4 6 0 0.762786 0.998527 0.352367 5 6 0 1.935967 1.173626 -0.498256 6 6 0 2.778679 0.148984 -0.766834 7 1 0 -1.244900 0.129527 2.085538 8 1 0 3.219568 -1.966343 -0.476693 9 1 0 1.214777 -2.393927 0.938660 10 6 0 -0.678371 -0.620546 1.546190 11 6 0 -0.129290 2.021868 0.524597 12 1 0 2.110147 2.171827 -0.900955 13 1 0 3.661755 0.279143 -1.388591 14 1 0 -0.057904 2.949557 -0.030192 15 8 0 -1.767136 1.132327 -0.449140 16 16 0 -2.065522 -0.279510 -0.289308 17 8 0 -1.817298 -1.382063 -1.158732 18 1 0 -0.909990 -1.627046 1.871106 19 1 0 -0.886611 2.041998 1.300669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575659 0.8107465 0.6888572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0624711095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 0.000027 0.000199 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.540825205258E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000911 -0.000000604 -0.000000061 2 6 0.000001233 -0.000000796 -0.000000444 3 6 -0.000006901 -0.000001354 0.000000890 4 6 0.000001963 0.000002981 0.000001422 5 6 -0.000000280 -0.000000246 -0.000000812 6 6 0.000000514 0.000000817 0.000000571 7 1 -0.000000782 -0.000001293 -0.000002077 8 1 0.000000146 0.000000043 0.000000271 9 1 0.000000347 0.000000193 0.000000472 10 6 -0.000000124 0.000001707 -0.000005780 11 6 -0.000007949 -0.000006102 -0.000004642 12 1 -0.000000464 -0.000000268 -0.000000851 13 1 -0.000000116 0.000000022 -0.000000073 14 1 0.000000336 -0.000000361 -0.000000715 15 8 0.000006364 0.000003220 0.000007089 16 16 0.000004950 -0.000002554 0.000002951 17 8 0.000001302 0.000001494 0.000002895 18 1 -0.000001457 0.000002214 -0.000002403 19 1 0.000001831 0.000000886 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007949 RMS 0.000002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025608 RMS 0.000005701 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04979 0.00578 0.00717 0.00851 0.01076 Eigenvalues --- 0.01503 0.01752 0.01958 0.02267 0.02308 Eigenvalues --- 0.02591 0.02726 0.02902 0.03041 0.03250 Eigenvalues --- 0.03429 0.06182 0.07223 0.08032 0.08549 Eigenvalues --- 0.09397 0.10326 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13510 0.14782 0.14936 0.16457 Eigenvalues --- 0.18644 0.23016 0.25460 0.26250 0.26355 Eigenvalues --- 0.26822 0.27241 0.27471 0.27978 0.28050 Eigenvalues --- 0.30014 0.40201 0.41315 0.43520 0.45672 Eigenvalues --- 0.49195 0.58200 0.64367 0.67956 0.70835 Eigenvalues --- 0.82405 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71685 0.30063 -0.27770 0.25478 -0.21394 R19 R18 A29 R7 D18 1 -0.16594 0.15506 -0.12854 0.12429 0.11050 RFO step: Lambda0=8.398763116D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010171 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 0.00000 0.00000 0.00004 0.00004 2.75963 R7 2.59705 0.00000 0.00000 -0.00004 -0.00004 2.59701 R8 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R9 2.58602 -0.00001 0.00000 -0.00004 -0.00004 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97381 -0.00002 0.00000 0.00031 0.00031 3.97413 R17 2.04949 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74355 R19 4.08139 0.00000 0.00000 0.00012 0.00012 4.08152 R20 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A23 1.70431 -0.00003 0.00000 -0.00004 -0.00004 1.70427 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74816 0.00002 0.00000 0.00003 0.00003 1.74819 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A27 2.11818 -0.00002 0.00000 0.00000 0.00000 2.11818 A28 1.98688 -0.00001 0.00000 0.00009 0.00009 1.98697 A29 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12839 0.00000 0.00000 0.00001 0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00779 D5 0.00150 0.00000 0.00000 0.00004 0.00004 0.00154 D6 -3.13272 0.00000 0.00000 0.00005 0.00005 -3.13267 D7 3.13790 0.00000 0.00000 0.00004 0.00004 3.13794 D8 0.00368 0.00000 0.00000 0.00005 0.00005 0.00373 D9 0.00315 0.00000 0.00000 -0.00008 -0.00008 0.00307 D10 3.02151 -0.00001 0.00000 -0.00005 -0.00005 3.02146 D11 -3.13990 0.00000 0.00000 -0.00009 -0.00009 -3.13999 D12 -0.12154 0.00000 0.00000 -0.00006 -0.00006 -0.12159 D13 0.02027 0.00000 0.00000 0.00012 0.00012 0.02040 D14 3.03831 0.00000 0.00000 0.00012 0.00012 3.03843 D15 -2.99660 0.00001 0.00000 0.00009 0.00009 -2.99651 D16 0.02143 0.00000 0.00000 0.00009 0.00009 0.02152 D17 2.79850 0.00000 0.00000 0.00012 0.00012 2.79863 D18 0.04723 0.00000 0.00000 -0.00007 -0.00007 0.04716 D19 -0.47135 0.00000 0.00000 0.00016 0.00016 -0.47119 D20 3.06057 0.00000 0.00000 -0.00004 -0.00004 3.06053 D21 -0.03403 0.00000 0.00000 -0.00009 -0.00009 -0.03412 D22 3.11829 0.00000 0.00000 -0.00010 -0.00010 3.11819 D23 -3.05274 0.00000 0.00000 -0.00009 -0.00009 -3.05283 D24 0.09957 0.00000 0.00000 -0.00010 -0.00010 0.09948 D25 -2.90585 0.00001 0.00000 -0.00003 -0.00003 -2.90588 D26 -1.03559 0.00001 0.00000 -0.00002 -0.00002 -1.03561 D27 0.37603 0.00000 0.00000 -0.00014 -0.00014 0.37589 D28 0.10920 0.00001 0.00000 -0.00003 -0.00003 0.10917 D29 1.97946 0.00001 0.00000 -0.00002 -0.00002 1.97943 D30 -2.89210 0.00000 0.00000 -0.00014 -0.00014 -2.89225 D31 0.02335 0.00000 0.00000 0.00001 0.00001 0.02335 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12942 D34 0.00448 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69749 0.00000 0.00000 -0.00017 -0.00017 0.69732 D36 2.87530 0.00000 0.00000 -0.00016 -0.00016 2.87513 D37 -1.78181 0.00000 0.00000 0.00023 0.00023 -1.78158 D38 -2.34476 0.00000 0.00000 0.00022 0.00022 -2.34454 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy= 8.050253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0335 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7939 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3429 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2073 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6499 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9965 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1623 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3654 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3628 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.8396 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4685 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4469 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4916 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2106 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1806 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1197 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9028 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9636 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1617 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6924 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3425 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7063 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0063 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3576 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9497 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6647 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9092 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7051 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4927 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3351 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5451 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2569 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4145 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7054 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3035 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2569 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.963 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7423 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0901 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527705 -1.144940 -0.263068 2 6 0 1.451867 -1.396241 0.519757 3 6 0 0.504860 -0.344170 0.879773 4 6 0 0.755560 0.997562 0.360714 5 6 0 1.916545 1.194767 -0.501721 6 6 0 2.768474 0.183024 -0.789442 7 1 0 -1.221103 0.088276 2.108813 8 1 0 3.238404 -1.929285 -0.523946 9 1 0 1.255569 -2.394282 0.910412 10 6 0 -0.651809 -0.649856 1.556069 11 6 0 -0.146831 2.008274 0.552656 12 1 0 2.073874 2.198650 -0.897167 13 1 0 3.642606 0.329654 -1.420109 14 1 0 -0.093195 2.941775 0.005670 15 8 0 -1.784958 1.107596 -0.410310 16 16 0 -2.064272 -0.309190 -0.260091 17 8 0 -1.812792 -1.400664 -1.142461 18 1 0 -0.867372 -1.662034 1.874326 19 1 0 -0.895258 2.012056 1.337558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457482 1.460577 0.000000 4 C 2.849547 2.498085 1.460314 0.000000 5 C 2.429959 2.823591 2.503938 1.459648 0.000000 6 C 1.448630 2.437527 2.861496 2.457266 1.353584 7 H 4.604369 3.445818 2.162522 2.791030 4.228954 8 H 1.090113 2.136625 3.457640 3.938727 3.392272 9 H 2.134535 1.089601 2.183451 3.472287 3.913091 10 C 3.696442 2.460993 1.374301 2.474580 3.772741 11 C 4.214417 3.761334 2.462864 1.368463 2.455815 12 H 3.433313 3.913796 3.476385 2.182391 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138023 14 H 4.862363 4.633560 3.452413 2.150908 2.710818 15 O 4.867717 4.196577 3.002534 2.657220 3.703658 16 S 4.667413 3.762057 2.810864 3.169298 4.262297 17 O 4.436062 3.663467 3.252249 3.821971 4.588548 18 H 4.045045 2.698958 2.146841 3.463868 4.642963 19 H 4.923953 4.218327 2.778795 2.169936 3.457911 6 7 8 9 10 6 C 0.000000 7 H 4.932098 0.000000 8 H 2.180177 5.557803 0.000000 9 H 3.438152 3.705828 2.491031 0.000000 10 C 4.230065 1.083726 4.593164 2.664204 0.000000 11 C 3.692123 2.694824 5.303137 4.634351 2.885739 12 H 2.134671 4.934214 4.305261 5.003197 4.643457 13 H 1.087818 6.013919 2.463594 4.306867 5.315927 14 H 4.053647 3.719925 5.925138 5.577743 3.951657 15 O 4.661794 2.775415 5.871093 4.822060 2.870420 16 S 4.886504 2.545706 5.550918 4.091336 2.325842 17 O 4.860112 3.624614 5.116305 3.823140 3.032105 18 H 4.870245 1.801026 4.762408 2.443808 1.082710 19 H 4.614372 2.098079 6.007206 4.921821 2.681937 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462425 4.776215 0.000000 15 O 2.102851 4.039556 5.575244 2.529686 0.000000 16 S 3.115730 4.880510 5.858517 3.811108 1.451848 17 O 4.155684 5.302962 5.729962 4.809574 2.613081 18 H 3.967008 5.589005 5.929589 5.028547 3.705722 19 H 1.084541 3.720828 5.570226 1.811521 2.159781 16 17 18 19 16 S 0.000000 17 O 1.425881 0.000000 18 H 2.796157 3.172246 0.000000 19 H 3.050779 4.317294 3.713197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515586 -1.171038 -0.231246 2 6 0 1.427794 -1.401997 0.541259 3 6 0 0.489679 -0.335207 0.880649 4 6 0 0.762786 0.998527 0.352367 5 6 0 1.935967 1.173626 -0.498256 6 6 0 2.778679 0.148984 -0.766834 7 1 0 -1.244900 0.129527 2.085538 8 1 0 3.219568 -1.966343 -0.476693 9 1 0 1.214777 -2.393927 0.938660 10 6 0 -0.678371 -0.620546 1.546190 11 6 0 -0.129290 2.021868 0.524597 12 1 0 2.110147 2.171827 -0.900955 13 1 0 3.661755 0.279143 -1.388591 14 1 0 -0.057904 2.949557 -0.030192 15 8 0 -1.767136 1.132327 -0.449140 16 16 0 -2.065522 -0.279510 -0.289308 17 8 0 -1.817298 -1.382063 -1.158732 18 1 0 -0.909990 -1.627046 1.871106 19 1 0 -0.886611 2.041998 1.300669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575659 0.8107465 0.6888572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28022 -0.16930 0.37492 -0.15797 2 1PX -0.00948 -0.07615 0.03870 -0.01535 0.08770 3 1PY 0.00541 0.07249 -0.03899 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01485 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30302 -0.16224 0.15001 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15422 0.04002 7 1PY 0.01571 0.10461 -0.04553 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01962 9 3 C 1S 0.09725 0.38050 -0.12666 -0.27197 -0.30998 10 1PX -0.03425 0.03687 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01153 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06818 0.38386 -0.10958 -0.27891 0.29206 14 1PX -0.02353 0.01063 -0.04872 0.16612 0.03751 15 1PY -0.01771 -0.05941 0.03622 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02354 0.30728 -0.15139 0.14486 0.38241 18 1PX -0.01037 -0.03229 -0.00480 0.13181 -0.03104 19 1PY -0.00767 -0.09035 0.05327 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01382 -0.05438 0.01745 21 6 C 1S 0.01505 0.27697 -0.16396 0.36624 0.17675 22 1PX -0.00851 -0.09261 0.04628 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03268 0.03946 -0.00470 25 7 H 1S 0.04545 0.07305 0.00805 -0.13945 -0.09544 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 27 9 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 28 10 C 1S 0.09886 0.18262 -0.02660 -0.30867 -0.30687 29 1PX -0.00115 0.08345 -0.03496 -0.07196 -0.09603 30 1PY 0.01571 0.03644 0.01518 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01269 0.04140 0.04128 32 11 C 1S 0.04407 0.20569 -0.00354 -0.33847 0.31397 33 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08909 34 1PY -0.02948 -0.08543 0.00442 0.08566 -0.03168 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04538 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04973 0.13846 0.07087 38 14 H 1S 0.01078 0.06885 -0.00171 -0.11760 0.14625 39 15 O 1S 0.39509 0.16904 0.59373 0.15452 0.03066 40 1PX -0.02488 0.01493 -0.04289 -0.05876 0.02199 41 1PY -0.23575 -0.03167 -0.17857 -0.06511 0.01467 42 1PZ 0.00749 0.03343 0.04032 -0.03085 0.00264 43 16 S 1S 0.62511 -0.05903 0.05843 0.03923 -0.00587 44 1PX 0.12196 0.02341 0.01406 -0.03444 -0.01739 45 1PY 0.01074 0.16713 0.42124 0.08145 -0.00054 46 1PZ -0.18348 0.09976 0.09833 -0.05424 -0.04741 47 1D 0 -0.02558 -0.00851 -0.03372 -0.01125 -0.00119 48 1D+1 -0.01120 0.00765 0.00701 -0.00485 -0.00459 49 1D-1 0.04961 -0.02975 -0.05371 -0.00611 0.00755 50 1D+2 -0.08189 0.00796 -0.02460 -0.01971 -0.00526 51 1D-2 0.00391 0.01388 0.03385 0.00482 0.00161 52 17 O 1S 0.47509 -0.28179 -0.47897 -0.02380 0.05899 53 1PX -0.02952 0.02662 0.03267 -0.00838 -0.00905 54 1PY 0.22483 -0.07527 -0.09056 0.00981 0.01409 55 1PZ 0.14907 -0.05979 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 57 19 H 1S 0.02621 0.08192 0.01768 -0.15045 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27568 0.10344 -0.14674 0.19183 2 1PX -0.08465 0.16803 0.14117 -0.00148 0.04885 3 1PY -0.14293 0.05062 0.14543 0.10892 -0.12683 4 1PZ 0.09579 -0.12549 -0.13062 -0.02700 0.00518 5 2 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 6 1PX 0.16265 0.12118 0.01990 -0.15538 0.18487 7 1PY -0.05311 -0.07509 0.18803 0.06585 -0.06201 8 1PZ -0.08803 -0.06444 -0.06073 0.09165 -0.09872 9 3 C 1S -0.13618 -0.18339 0.20360 0.16176 -0.13087 10 1PX 0.14825 -0.22228 0.01403 0.04673 -0.09431 11 1PY 0.01978 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12752 -0.08084 0.02866 0.05405 13 4 C 1S 0.10886 -0.19992 0.21730 -0.14606 0.16045 14 1PX -0.13706 -0.17437 -0.10165 -0.08221 0.11981 15 1PY 0.14117 0.14447 -0.25720 -0.06329 0.03447 16 1PZ 0.04169 0.06551 0.14590 0.06733 -0.08915 17 5 C 1S -0.30083 -0.17140 -0.28634 -0.07349 0.10648 18 1PX -0.13935 0.14441 -0.05283 0.15107 -0.18572 19 1PY 0.06895 -0.04313 -0.17302 -0.07633 0.08889 20 1PZ 0.07016 -0.08815 0.08588 -0.08114 0.10133 21 6 C 1S -0.26363 0.30222 0.10913 0.16771 -0.18833 22 1PX 0.03377 0.11955 0.06543 0.05363 -0.07109 23 1PY -0.20569 -0.15399 -0.22696 0.06319 -0.09170 24 1PZ 0.03404 -0.03767 0.02124 -0.05286 0.07412 25 7 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33200 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02961 -0.09548 0.07813 0.16669 -0.10615 30 1PY 0.00327 0.02338 0.14302 -0.01677 0.00500 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13813 32 11 C 1S 0.36730 0.27445 -0.15000 0.12077 -0.20911 33 1PX 0.01726 -0.09133 0.02568 -0.14435 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04925 0.02345 -0.07159 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 39 15 O 1S 0.05732 -0.05198 -0.03153 0.41803 0.29726 40 1PX 0.03523 0.04909 -0.00431 0.07438 0.01834 41 1PY 0.03717 0.03396 -0.03245 0.25307 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02188 -0.04159 43 16 S 1S -0.04024 0.03298 -0.00695 -0.41635 -0.31013 44 1PX -0.01674 0.03054 0.00519 0.01562 0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00277 -0.00062 46 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01846 -0.00128 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03157 0.03581 54 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13649 -0.11187 56 18 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 57 19 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01427 -0.02109 2 1PX 0.25915 -0.12192 0.10276 -0.04041 0.13824 3 1PY -0.22779 -0.24829 -0.12714 0.01215 -0.11632 4 1PZ -0.11135 0.14841 -0.04244 -0.07614 -0.02685 5 2 C 1S 0.00621 0.07845 -0.18115 0.00657 -0.00802 6 1PX -0.11179 0.19914 0.05142 -0.07876 -0.04879 7 1PY -0.22487 -0.20048 0.18750 -0.05286 -0.05404 8 1PZ 0.12765 -0.07266 -0.10217 -0.08096 0.08925 9 3 C 1S 0.10236 -0.02697 0.20189 -0.05862 0.02354 10 1PX -0.15141 -0.08169 -0.16004 -0.10876 0.12608 11 1PY -0.05269 0.27298 -0.03029 -0.07566 0.08707 12 1PZ 0.09879 -0.01192 0.05994 -0.20844 -0.02676 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01082 0.06879 14 1PX -0.11646 -0.17190 0.10947 -0.11268 0.09378 15 1PY 0.15452 -0.16601 -0.14002 -0.01969 -0.13599 16 1PZ 0.02314 0.17009 -0.05925 -0.21461 0.02854 17 5 C 1S 0.00556 0.08366 0.17286 -0.01083 0.01848 18 1PX -0.00721 0.23845 0.00779 -0.08594 -0.04002 19 1PY 0.27423 0.02786 0.20120 -0.05548 0.01576 20 1PZ -0.07676 -0.16292 -0.07572 -0.05897 0.05473 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01699 -0.01867 22 1PX 0.30362 -0.01604 -0.14046 -0.04015 0.10134 23 1PY -0.00763 0.30612 -0.03167 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16 S 1S -0.03073 -0.00736 0.01927 0.00648 0.07337 44 1PX 0.00191 0.06358 0.04070 0.39716 -0.22156 45 1PY 0.03499 0.00452 -0.02761 -0.18227 -0.30992 46 1PZ -0.08731 0.08971 -0.00889 0.21494 -0.00501 47 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01556 48 1D+1 -0.00337 0.00290 -0.00068 -0.01493 0.01177 49 1D-1 -0.01246 0.01548 0.00857 0.01637 0.06067 50 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01040 51 1D-2 0.00188 0.00698 -0.00374 0.00076 -0.02734 52 17 O 1S -0.00680 0.05620 -0.05058 -0.08533 -0.25812 53 1PX 0.00314 0.04403 0.01649 0.29468 -0.30336 54 1PY 0.02290 -0.05167 0.05080 -0.00584 0.20714 55 1PZ -0.04022 0.00126 0.03779 0.26845 0.35889 56 18 H 1S -0.07796 -0.21222 -0.17337 0.02489 0.06888 57 19 H 1S -0.19353 0.16452 0.10399 -0.08801 0.09189 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05399 -0.04947 0.00715 2 1PX 0.17872 -0.23991 -0.09800 -0.12998 0.09952 3 1PY -0.04144 0.11256 0.13242 0.02552 0.33997 4 1PZ 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0.05287 -0.02533 44 1PX -0.04405 -0.00838 -0.24944 -0.12826 0.11598 45 1PY 0.07942 -0.05549 -0.06338 -0.05515 -0.05341 46 1PZ 0.34092 -0.00654 0.24276 0.13871 -0.02364 47 1D 0 -0.04885 0.00613 -0.04651 -0.01244 0.00823 48 1D+1 0.01743 -0.00050 0.03382 0.02083 -0.01473 49 1D-1 0.01009 0.00270 0.02945 0.00886 0.02581 50 1D+2 -0.04061 0.00252 -0.05451 -0.01556 0.00855 51 1D-2 0.00599 -0.00169 -0.00103 -0.00289 -0.00701 52 17 O 1S 0.20932 -0.04082 0.06793 0.02778 -0.06069 53 1PX 0.03621 -0.02994 -0.24972 -0.14120 0.10621 54 1PY -0.37227 0.03598 -0.27026 -0.14066 0.12737 55 1PZ 0.02247 0.05639 0.17379 0.10494 0.08065 56 18 H 1S 0.00474 0.02794 0.00596 -0.28424 -0.27244 57 19 H 1S 0.12423 -0.11246 -0.01201 -0.27504 0.09298 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 0.03048 0.00689 0.01486 0.00818 2 1PX 0.11070 0.28666 -0.07794 0.02816 0.05026 3 1PY -0.03924 -0.07555 -0.01357 0.31420 0.07622 4 1PZ 0.32504 -0.08943 -0.24445 -0.01781 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.058287 2 C -0.243028 3 C 0.191573 4 C -0.141944 5 C -0.079266 6 C -0.209065 7 H 0.173324 8 H 0.142547 9 H 0.161787 10 C -0.529646 11 C -0.101436 12 H 0.143515 13 H 0.153604 14 H 0.147417 15 O -0.645455 16 S 1.191543 17 O -0.621909 18 H 0.173594 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081241 3 C 0.191573 4 C -0.141944 5 C 0.064250 6 C -0.055461 10 C -0.182728 11 C 0.197113 15 O -0.645455 16 S 1.191543 17 O -0.621909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3981 Z= 2.4962 Tot= 2.8938 N-N= 3.410624711095D+02 E-N=-6.107051653277D+02 KE=-3.438849032767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166863 -0.910242 2 O -1.097433 -1.073380 3 O -1.081529 -0.901424 4 O -1.015897 -1.014802 5 O -0.989763 -1.004417 6 O -0.902933 -0.910536 7 O -0.846326 -0.860953 8 O -0.773035 -0.778209 9 O -0.746397 -0.663245 10 O -0.713355 -0.678524 11 O -0.633004 -0.623532 12 O -0.610605 -0.581179 13 O -0.591269 -0.608798 14 O -0.564096 -0.457044 15 O -0.542230 -0.411874 16 O -0.534579 -0.438537 17 O -0.527144 -0.524049 18 O -0.517154 -0.439450 19 O -0.510291 -0.510842 20 O -0.496222 -0.483939 21 O -0.478661 -0.444141 22 O -0.454125 -0.442669 23 O -0.439605 -0.332764 24 O -0.433490 -0.429660 25 O -0.424427 -0.287664 26 O -0.399858 -0.381523 27 O -0.378271 -0.372094 28 O -0.341875 -0.293128 29 O -0.310614 -0.335629 30 V -0.035471 -0.293173 31 V -0.008137 -0.172481 32 V 0.022672 -0.138780 33 V 0.031836 -0.272286 34 V 0.045125 -0.197295 35 V 0.093210 -0.224249 36 V 0.104188 -0.046703 37 V 0.140925 -0.216697 38 V 0.143111 -0.210918 39 V 0.158661 -0.229718 40 V 0.169284 -0.198195 41 V 0.181684 -0.213882 42 V 0.187307 -0.207649 43 V 0.193701 -0.211949 44 V 0.206812 -0.223419 45 V 0.208165 -0.236797 46 V 0.212825 -0.253356 47 V 0.214347 -0.248319 48 V 0.214702 -0.242249 49 V 0.223192 -0.221076 50 V 0.224976 -0.220832 51 V 0.226758 -0.233534 52 V 0.233129 -0.242235 53 V 0.284560 -0.064576 54 V 0.293998 -0.120916 55 V 0.300039 -0.096027 56 V 0.305189 -0.103163 57 V 0.335967 -0.038826 Total kinetic energy from orbitals=-3.438849032767D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RPM6|ZDO|C8H8O2S1|AMS1015|08-Feb-20 18|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultra fine pop=full gfprint||Title Card Required||0,1|C,2.5277053195,-1.1449 40433,-0.2630679526|C,1.4518668188,-1.3962406272,0.5197571848|C,0.5048 603997,-0.344170105,0.8797729163|C,0.7555599543,0.9975620232,0.3607144 245|C,1.9165451443,1.1947669741,-0.5017207949|C,2.7684742066,0.1830240 132,-0.7894424668|H,-1.2211034973,0.0882761709,2.1088133106|H,3.238403 6543,-1.9292853094,-0.5239455985|H,1.2555686575,-2.3942815395,0.910411 7749|C,-0.6518091256,-0.6498556256,1.556068949|C,-0.1468312879,2.00827 37272,0.5526561982|H,2.0738741533,2.1986496754,-0.8971665691|H,3.64260 62538,0.329654173,-1.4201086586|H,-0.0931946452,2.9417746426,0.0056700 914|O,-1.7849583638,1.1075964413,-0.4103096965|S,-2.0642717541,-0.3091 895225,-0.2600913068|O,-1.8127920914,-1.4006644707,-1.1424614897|H,-0. 8673723318,-1.6620339049,1.8743264705|H,-0.8952584648,2.0120556968,1.3 375582132||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.327 e-009|RMSF=2.681e-006|Dipole=0.1754623,0.5431627,0.9850657|PG=C01 [X(C 8H8O2S1)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:08:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_Min_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5277053195,-1.144940433,-0.2630679526 C,0,1.4518668188,-1.3962406272,0.5197571848 C,0,0.5048603997,-0.344170105,0.8797729163 C,0,0.7555599543,0.9975620232,0.3607144245 C,0,1.9165451443,1.1947669741,-0.5017207949 C,0,2.7684742066,0.1830240132,-0.7894424668 H,0,-1.2211034973,0.0882761709,2.1088133106 H,0,3.2384036543,-1.9292853094,-0.5239455985 H,0,1.2555686575,-2.3942815395,0.9104117749 C,0,-0.6518091256,-0.6498556256,1.556068949 C,0,-0.1468312879,2.0082737272,0.5526561982 H,0,2.0738741533,2.1986496754,-0.8971665691 H,0,3.6426062538,0.329654173,-1.4201086586 H,0,-0.0931946452,2.9417746426,0.0056700914 O,0,-1.7849583638,1.1075964413,-0.4103096965 S,0,-2.0642717541,-0.3091895225,-0.2600913068 O,0,-1.8127920914,-1.4006644707,-1.1424614897 H,0,-0.8673723318,-1.6620339049,1.8743264705 H,0,-0.8952584648,2.0120556968,1.3375582132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5219 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5742 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4497 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0795 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0335 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9645 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8903 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7939 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3429 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4715 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2073 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6499 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9965 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1623 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3654 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3628 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 113.8396 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4685 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4469 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0861 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4916 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7882 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2106 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1806 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1197 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9028 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9636 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1617 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0821 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6924 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3425 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7063 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0063 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3576 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9497 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6647 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9092 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7051 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4927 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3351 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5451 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2569 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4145 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.7054 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3377 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3035 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2569 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.963 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7423 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0901 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527705 -1.144940 -0.263068 2 6 0 1.451867 -1.396241 0.519757 3 6 0 0.504860 -0.344170 0.879773 4 6 0 0.755560 0.997562 0.360714 5 6 0 1.916545 1.194767 -0.501721 6 6 0 2.768474 0.183024 -0.789442 7 1 0 -1.221103 0.088276 2.108813 8 1 0 3.238404 -1.929285 -0.523946 9 1 0 1.255569 -2.394282 0.910412 10 6 0 -0.651809 -0.649856 1.556069 11 6 0 -0.146831 2.008274 0.552656 12 1 0 2.073874 2.198650 -0.897167 13 1 0 3.642606 0.329654 -1.420109 14 1 0 -0.093195 2.941775 0.005670 15 8 0 -1.784958 1.107596 -0.410310 16 16 0 -2.064272 -0.309190 -0.260091 17 8 0 -1.812792 -1.400664 -1.142461 18 1 0 -0.867372 -1.662034 1.874326 19 1 0 -0.895258 2.012056 1.337558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457482 1.460577 0.000000 4 C 2.849547 2.498085 1.460314 0.000000 5 C 2.429959 2.823591 2.503938 1.459648 0.000000 6 C 1.448630 2.437527 2.861496 2.457266 1.353584 7 H 4.604369 3.445818 2.162522 2.791030 4.228954 8 H 1.090113 2.136625 3.457640 3.938727 3.392272 9 H 2.134535 1.089601 2.183451 3.472287 3.913091 10 C 3.696442 2.460993 1.374301 2.474580 3.772741 11 C 4.214417 3.761334 2.462864 1.368463 2.455815 12 H 3.433313 3.913796 3.476385 2.182391 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138023 14 H 4.862363 4.633560 3.452413 2.150908 2.710818 15 O 4.867717 4.196577 3.002534 2.657220 3.703658 16 S 4.667413 3.762057 2.810864 3.169298 4.262297 17 O 4.436062 3.663467 3.252249 3.821971 4.588548 18 H 4.045045 2.698958 2.146841 3.463868 4.642963 19 H 4.923953 4.218327 2.778795 2.169936 3.457911 6 7 8 9 10 6 C 0.000000 7 H 4.932098 0.000000 8 H 2.180177 5.557803 0.000000 9 H 3.438152 3.705828 2.491031 0.000000 10 C 4.230065 1.083726 4.593164 2.664204 0.000000 11 C 3.692123 2.694824 5.303137 4.634351 2.885739 12 H 2.134671 4.934214 4.305261 5.003197 4.643457 13 H 1.087818 6.013919 2.463594 4.306867 5.315927 14 H 4.053647 3.719925 5.925138 5.577743 3.951657 15 O 4.661794 2.775415 5.871093 4.822060 2.870420 16 S 4.886504 2.545706 5.550918 4.091336 2.325842 17 O 4.860112 3.624614 5.116305 3.823140 3.032105 18 H 4.870245 1.801026 4.762408 2.443808 1.082710 19 H 4.614372 2.098079 6.007206 4.921821 2.681937 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462425 4.776215 0.000000 15 O 2.102851 4.039556 5.575244 2.529686 0.000000 16 S 3.115730 4.880510 5.858517 3.811108 1.451848 17 O 4.155684 5.302962 5.729962 4.809574 2.613081 18 H 3.967008 5.589005 5.929589 5.028547 3.705722 19 H 1.084541 3.720828 5.570226 1.811521 2.159781 16 17 18 19 16 S 0.000000 17 O 1.425881 0.000000 18 H 2.796157 3.172246 0.000000 19 H 3.050779 4.317294 3.713197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515586 -1.171038 -0.231246 2 6 0 1.427794 -1.401997 0.541259 3 6 0 0.489679 -0.335207 0.880649 4 6 0 0.762786 0.998527 0.352367 5 6 0 1.935967 1.173626 -0.498256 6 6 0 2.778679 0.148984 -0.766834 7 1 0 -1.244900 0.129527 2.085538 8 1 0 3.219568 -1.966343 -0.476693 9 1 0 1.214777 -2.393927 0.938660 10 6 0 -0.678371 -0.620546 1.546190 11 6 0 -0.129290 2.021868 0.524597 12 1 0 2.110147 2.171827 -0.900955 13 1 0 3.661755 0.279143 -1.388591 14 1 0 -0.057904 2.949557 -0.030192 15 8 0 -1.767136 1.132327 -0.449140 16 16 0 -2.065522 -0.279510 -0.289308 17 8 0 -1.817298 -1.382063 -1.158732 18 1 0 -0.909990 -1.627046 1.871106 19 1 0 -0.886611 2.041998 1.300669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575659 0.8107465 0.6888572 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753768369150 -2.212940608856 -0.436990794941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698139959377 -2.649389680558 1.022830480426 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925359716920 -0.633450159228 1.664185828449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441457104416 1.886942383123 0.665876381962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658446495612 2.217832269272 -0.941567810537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250942342439 0.281538403206 -1.449105875079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352520993829 0.244770729042 3.941095156201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084101764129 -3.715850250881 -0.900819272409 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295596307193 -4.523866312855 1.773809845489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281936108047 -1.172661601501 2.921874939062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244322696711 3.820776296453 0.991344355946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987599342180 4.104159014077 -1.702557591345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919714106079 0.527503406699 -2.624057451812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109423296964 5.573855338450 -0.057055151689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339402236951 2.139788240580 -0.848750917698 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903270707715 -0.528196756128 -0.546712068554 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434195661780 -2.611720026275 -2.189685739971 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719631159324 -3.074671272793 3.535877796965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675452655105 3.858817920394 2.457907995088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0624711095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Endo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 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(RPM6) = -0.540825204786E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28022 -0.16930 0.37492 -0.15797 2 1PX -0.00948 -0.07615 0.03870 -0.01535 0.08770 3 1PY 0.00541 0.07249 -0.03899 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01485 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30302 -0.16224 0.15001 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15422 0.04002 7 1PY 0.01571 0.10461 -0.04553 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01962 9 3 C 1S 0.09725 0.38050 -0.12666 -0.27197 -0.30998 10 1PX -0.03425 0.03687 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01153 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06818 0.38386 -0.10958 -0.27891 0.29206 14 1PX -0.02353 0.01063 -0.04872 0.16612 0.03751 15 1PY -0.01771 -0.05941 0.03622 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02354 0.30728 -0.15139 0.14486 0.38241 18 1PX -0.01037 -0.03229 -0.00480 0.13181 -0.03104 19 1PY -0.00767 -0.09035 0.05327 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01382 -0.05438 0.01745 21 6 C 1S 0.01505 0.27697 -0.16396 0.36624 0.17675 22 1PX -0.00851 -0.09261 0.04628 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03268 0.03946 -0.00470 25 7 H 1S 0.04545 0.07305 0.00805 -0.13945 -0.09544 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 27 9 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 28 10 C 1S 0.09886 0.18262 -0.02660 -0.30867 -0.30687 29 1PX -0.00115 0.08345 -0.03496 -0.07196 -0.09603 30 1PY 0.01571 0.03644 0.01518 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01269 0.04140 0.04128 32 11 C 1S 0.04407 0.20569 -0.00354 -0.33847 0.31397 33 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08909 34 1PY -0.02948 -0.08543 0.00442 0.08566 -0.03168 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04538 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04973 0.13846 0.07087 38 14 H 1S 0.01078 0.06885 -0.00171 -0.11760 0.14625 39 15 O 1S 0.39509 0.16904 0.59373 0.15452 0.03066 40 1PX -0.02488 0.01493 -0.04289 -0.05876 0.02199 41 1PY -0.23575 -0.03167 -0.17857 -0.06511 0.01467 42 1PZ 0.00749 0.03343 0.04032 -0.03085 0.00264 43 16 S 1S 0.62511 -0.05903 0.05843 0.03923 -0.00587 44 1PX 0.12196 0.02341 0.01406 -0.03444 -0.01739 45 1PY 0.01074 0.16713 0.42124 0.08145 -0.00054 46 1PZ -0.18348 0.09976 0.09833 -0.05424 -0.04741 47 1D 0 -0.02558 -0.00851 -0.03372 -0.01125 -0.00119 48 1D+1 -0.01120 0.00765 0.00701 -0.00485 -0.00459 49 1D-1 0.04961 -0.02975 -0.05371 -0.00611 0.00755 50 1D+2 -0.08189 0.00796 -0.02460 -0.01971 -0.00526 51 1D-2 0.00391 0.01388 0.03385 0.00482 0.00161 52 17 O 1S 0.47509 -0.28179 -0.47897 -0.02380 0.05899 53 1PX -0.02952 0.02662 0.03267 -0.00838 -0.00905 54 1PY 0.22483 -0.07527 -0.09056 0.00981 0.01409 55 1PZ 0.14907 -0.05979 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 57 19 H 1S 0.02621 0.08192 0.01768 -0.15045 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27568 0.10344 -0.14674 0.19183 2 1PX -0.08465 0.16803 0.14117 -0.00148 0.04885 3 1PY -0.14293 0.05062 0.14543 0.10892 -0.12683 4 1PZ 0.09579 -0.12549 -0.13062 -0.02700 0.00518 5 2 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 6 1PX 0.16265 0.12118 0.01990 -0.15538 0.18487 7 1PY -0.05311 -0.07509 0.18803 0.06585 -0.06201 8 1PZ -0.08803 -0.06444 -0.06073 0.09165 -0.09872 9 3 C 1S -0.13618 -0.18339 0.20360 0.16176 -0.13087 10 1PX 0.14825 -0.22228 0.01403 0.04673 -0.09431 11 1PY 0.01978 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12752 -0.08084 0.02866 0.05405 13 4 C 1S 0.10886 -0.19992 0.21730 -0.14606 0.16045 14 1PX -0.13706 -0.17437 -0.10165 -0.08221 0.11981 15 1PY 0.14117 0.14447 -0.25720 -0.06329 0.03447 16 1PZ 0.04169 0.06551 0.14590 0.06733 -0.08915 17 5 C 1S -0.30083 -0.17140 -0.28634 -0.07349 0.10648 18 1PX -0.13935 0.14441 -0.05283 0.15107 -0.18572 19 1PY 0.06895 -0.04313 -0.17302 -0.07633 0.08889 20 1PZ 0.07016 -0.08815 0.08588 -0.08114 0.10133 21 6 C 1S -0.26363 0.30222 0.10913 0.16771 -0.18833 22 1PX 0.03377 0.11955 0.06543 0.05363 -0.07109 23 1PY -0.20569 -0.15399 -0.22696 0.06319 -0.09170 24 1PZ 0.03404 -0.03767 0.02124 -0.05286 0.07412 25 7 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33200 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02961 -0.09548 0.07813 0.16669 -0.10615 30 1PY 0.00327 0.02338 0.14302 -0.01677 0.00500 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13813 32 11 C 1S 0.36730 0.27445 -0.15000 0.12077 -0.20911 33 1PX 0.01726 -0.09133 0.02568 -0.14435 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04925 0.02345 -0.07159 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 39 15 O 1S 0.05732 -0.05198 -0.03153 0.41803 0.29726 40 1PX 0.03523 0.04909 -0.00431 0.07438 0.01834 41 1PY 0.03717 0.03396 -0.03245 0.25307 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02188 -0.04159 43 16 S 1S -0.04024 0.03298 -0.00695 -0.41635 -0.31013 44 1PX -0.01674 0.03054 0.00519 0.01562 0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00277 -0.00062 46 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01846 -0.00128 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03157 0.03581 54 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13649 -0.11187 56 18 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 57 19 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01427 -0.02109 2 1PX 0.25915 -0.12192 0.10276 -0.04041 0.13824 3 1PY -0.22779 -0.24829 -0.12714 0.01215 -0.11632 4 1PZ -0.11135 0.14841 -0.04244 -0.07614 -0.02685 5 2 C 1S 0.00621 0.07845 -0.18115 0.00657 -0.00802 6 1PX -0.11179 0.19914 0.05142 -0.07876 -0.04879 7 1PY -0.22487 -0.20048 0.18750 -0.05286 -0.05404 8 1PZ 0.12765 -0.07266 -0.10217 -0.08096 0.08925 9 3 C 1S 0.10236 -0.02697 0.20189 -0.05862 0.02354 10 1PX -0.15141 -0.08169 -0.16004 -0.10876 0.12608 11 1PY -0.05269 0.27298 -0.03029 -0.07566 0.08707 12 1PZ 0.09879 -0.01192 0.05994 -0.20844 -0.02676 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01082 0.06879 14 1PX -0.11646 -0.17190 0.10947 -0.11268 0.09378 15 1PY 0.15452 -0.16601 -0.14002 -0.01969 -0.13599 16 1PZ 0.02314 0.17009 -0.05925 -0.21461 0.02854 17 5 C 1S 0.00556 0.08366 0.17286 -0.01083 0.01848 18 1PX -0.00721 0.23845 0.00779 -0.08594 -0.04002 19 1PY 0.27423 0.02786 0.20120 -0.05548 0.01576 20 1PZ -0.07676 -0.16292 -0.07572 -0.05897 0.05473 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01699 -0.01867 22 1PX 0.30362 -0.01604 -0.14046 -0.04015 0.10134 23 1PY -0.00763 0.30612 -0.03167 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16 S 1S -0.03073 -0.00736 0.01927 0.00648 0.07337 44 1PX 0.00191 0.06358 0.04070 0.39716 -0.22156 45 1PY 0.03499 0.00452 -0.02761 -0.18227 -0.30992 46 1PZ -0.08731 0.08971 -0.00889 0.21494 -0.00501 47 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01556 48 1D+1 -0.00337 0.00290 -0.00068 -0.01493 0.01177 49 1D-1 -0.01246 0.01548 0.00857 0.01637 0.06067 50 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01040 51 1D-2 0.00188 0.00698 -0.00374 0.00076 -0.02734 52 17 O 1S -0.00680 0.05620 -0.05058 -0.08533 -0.25812 53 1PX 0.00314 0.04403 0.01649 0.29468 -0.30336 54 1PY 0.02290 -0.05167 0.05080 -0.00584 0.20714 55 1PZ -0.04022 0.00126 0.03779 0.26845 0.35889 56 18 H 1S -0.07796 -0.21222 -0.17337 0.02489 0.06888 57 19 H 1S -0.19353 0.16452 0.10399 -0.08801 0.09189 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05399 -0.04947 0.00715 2 1PX 0.17872 -0.23991 -0.09800 -0.12998 0.09952 3 1PY -0.04144 0.11256 0.13242 0.02552 0.33997 4 1PZ 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0.05287 -0.02533 44 1PX -0.04405 -0.00838 -0.24944 -0.12826 0.11598 45 1PY 0.07942 -0.05549 -0.06338 -0.05515 -0.05341 46 1PZ 0.34092 -0.00654 0.24276 0.13871 -0.02364 47 1D 0 -0.04885 0.00613 -0.04651 -0.01244 0.00823 48 1D+1 0.01743 -0.00050 0.03382 0.02083 -0.01473 49 1D-1 0.01009 0.00270 0.02945 0.00886 0.02581 50 1D+2 -0.04061 0.00252 -0.05451 -0.01556 0.00855 51 1D-2 0.00599 -0.00169 -0.00103 -0.00289 -0.00701 52 17 O 1S 0.20932 -0.04082 0.06793 0.02778 -0.06069 53 1PX 0.03621 -0.02994 -0.24972 -0.14120 0.10621 54 1PY -0.37227 0.03598 -0.27026 -0.14066 0.12737 55 1PZ 0.02247 0.05639 0.17379 0.10494 0.08065 56 18 H 1S 0.00474 0.02794 0.00596 -0.28424 -0.27244 57 19 H 1S 0.12423 -0.11246 -0.01201 -0.27504 0.09298 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 0.03048 0.00689 0.01486 0.00818 2 1PX 0.11070 0.28666 -0.07794 0.02816 0.05026 3 1PY -0.03924 -0.07555 -0.01357 0.31420 0.07622 4 1PZ 0.32504 -0.08943 -0.24445 -0.01781 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.058287 2 C -0.243028 3 C 0.191573 4 C -0.141944 5 C -0.079266 6 C -0.209065 7 H 0.173324 8 H 0.142547 9 H 0.161787 10 C -0.529646 11 C -0.101436 12 H 0.143515 13 H 0.153604 14 H 0.147417 15 O -0.645455 16 S 1.191543 17 O -0.621909 18 H 0.173594 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081241 3 C 0.191573 4 C -0.141944 5 C 0.064250 6 C -0.055461 10 C -0.182728 11 C 0.197113 15 O -0.645455 16 S 1.191543 17 O -0.621909 APT charges: 1 1 C 0.092234 2 C -0.377318 3 C 0.421836 4 C -0.389368 5 C 0.002309 6 C -0.388887 7 H 0.186400 8 H 0.172866 9 H 0.181021 10 C -0.820324 11 C 0.035516 12 H 0.161265 13 H 0.194634 14 H 0.187657 15 O -0.518864 16 S 1.084098 17 O -0.584880 18 H 0.226163 19 H 0.133630 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265100 2 C -0.196296 3 C 0.421836 4 C -0.389368 5 C 0.163574 6 C -0.194252 10 C -0.407761 11 C 0.356803 15 O -0.518864 16 S 1.084098 17 O -0.584880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3981 Z= 2.4962 Tot= 2.8938 N-N= 3.410624711095D+02 E-N=-6.107051653246D+02 KE=-3.438849032709D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166863 -0.910242 2 O -1.097433 -1.073380 3 O -1.081529 -0.901424 4 O -1.015897 -1.014802 5 O -0.989763 -1.004417 6 O -0.902933 -0.910536 7 O -0.846326 -0.860953 8 O -0.773035 -0.778209 9 O -0.746397 -0.663245 10 O -0.713355 -0.678524 11 O -0.633004 -0.623532 12 O -0.610605 -0.581179 13 O -0.591269 -0.608798 14 O -0.564096 -0.457044 15 O -0.542230 -0.411874 16 O -0.534579 -0.438537 17 O -0.527144 -0.524049 18 O -0.517154 -0.439450 19 O -0.510291 -0.510842 20 O -0.496222 -0.483939 21 O -0.478661 -0.444141 22 O -0.454125 -0.442669 23 O -0.439605 -0.332764 24 O -0.433490 -0.429660 25 O -0.424427 -0.287664 26 O -0.399858 -0.381523 27 O -0.378271 -0.372094 28 O -0.341875 -0.293128 29 O -0.310614 -0.335629 30 V -0.035471 -0.293173 31 V -0.008137 -0.172481 32 V 0.022672 -0.138780 33 V 0.031836 -0.272286 34 V 0.045125 -0.197295 35 V 0.093210 -0.224249 36 V 0.104188 -0.046703 37 V 0.140925 -0.216697 38 V 0.143111 -0.210918 39 V 0.158661 -0.229718 40 V 0.169284 -0.198195 41 V 0.181684 -0.213882 42 V 0.187307 -0.207649 43 V 0.193701 -0.211949 44 V 0.206812 -0.223419 45 V 0.208165 -0.236797 46 V 0.212825 -0.253356 47 V 0.214347 -0.248319 48 V 0.214702 -0.242249 49 V 0.223192 -0.221076 50 V 0.224976 -0.220832 51 V 0.226758 -0.233534 52 V 0.233129 -0.242235 53 V 0.284560 -0.064576 54 V 0.293998 -0.120916 55 V 0.300039 -0.096027 56 V 0.305189 -0.103163 57 V 0.335967 -0.038826 Total kinetic energy from orbitals=-3.438849032709D+01 Exact polarizability: 132.279 -0.507 127.163 -18.897 -2.747 59.994 Approx polarizability: 99.488 -5.265 124.274 -19.020 1.581 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.8163 -1.0715 -0.3805 -0.0121 1.1044 1.1443 Low frequencies --- 2.1225 63.4912 84.1431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2483389 16.0725825 44.7132376 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 A A Frequencies -- -333.8163 63.4912 84.1431 Red. masses -- 7.0659 7.4403 5.2905 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7284 1.6163 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1676 176.8064 224.0315 Red. masses -- 6.5580 8.9252 4.8685 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6459 1.3587 19.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7178 295.2042 304.7569 Red. masses -- 3.9088 14.1837 9.0920 Frc consts -- 0.1357 0.7283 0.4975 IR Inten -- 0.1960 60.2012 71.0576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 19 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.8053 420.3246 434.7468 Red. masses -- 2.7521 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3010 2.7085 9.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0702 490.1113 558.0313 Red. masses -- 2.8210 4.8933 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1155 0.6703 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.9485 711.1039 747.8368 Red. masses -- 1.1933 2.2588 1.1284 Frc consts -- 0.3474 0.6730 0.3718 IR Inten -- 23.6308 0.2177 5.8766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.5999 821.9278 853.9960 Red. masses -- 1.2638 5.8131 2.9229 Frc consts -- 0.4917 2.3138 1.2560 IR Inten -- 41.4798 3.1829 32.7577 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0501 898.2482 948.7438 Red. masses -- 2.8897 1.9688 1.5130 Frc consts -- 1.3609 0.9359 0.8024 IR Inten -- 59.8049 43.5374 4.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 12 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 14 1 0.08 0.16 0.16 0.01 0.13 0.15 -0.32 0.21 0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 959.0012 962.0471 985.2742 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9141 2.9367 2.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.03 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4608 1054.8012 1106.2050 Red. masses -- 1.3557 1.2913 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2437 6.1883 5.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2188 1185.7163 1194.5110 Red. masses -- 1.3588 13.4935 1.0618 Frc consts -- 1.0907 11.1773 0.8926 IR Inten -- 6.2823 185.4025 2.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7828 1307.3470 1322.7588 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4714 20.4061 25.6555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2696 1382.5844 1446.7524 Red. masses -- 1.8928 1.9373 6.5340 Frc consts -- 2.0604 2.1819 8.0578 IR Inten -- 5.7083 10.9956 22.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.1511 1650.0496 1661.8001 Red. masses -- 8.4122 9.6649 9.8387 Frc consts -- 12.2972 15.5040 16.0082 IR Inten -- 116.2027 76.2020 9.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5288 2708.0558 2717.0871 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7625 IR Inten -- 37.1800 39.7810 50.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2747 2747.3625 2756.1451 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8426 53.2103 80.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7712 2765.5174 2775.8895 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7821 IR Inten -- 212.2578 203.2885 125.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.790042226.024102619.90609 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65757 0.81075 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.5 (Joules/Mol) 82.82971 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.06 165.70 254.38 322.33 (Kelvin) 349.22 424.73 438.48 501.85 604.75 625.50 644.67 705.16 802.88 1011.38 1023.12 1075.97 1169.15 1182.57 1228.71 1286.34 1292.38 1365.03 1379.79 1384.17 1417.59 1492.67 1517.62 1591.58 1679.37 1705.98 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.55 2266.29 2374.05 2390.96 2497.04 3896.28 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720442D-44 -44.142401 -101.641635 Total V=0 0.373359D+17 16.572127 38.158732 Vib (Bot) 0.932950D-58 -58.030141 -133.619339 Vib (Bot) 1 0.325111D+01 0.512031 1.178995 Vib (Bot) 2 0.244593D+01 0.388444 0.894425 Vib (Bot) 3 0.177638D+01 0.249537 0.574580 Vib (Bot) 4 0.113723D+01 0.055850 0.128599 Vib (Bot) 5 0.881425D+00 -0.054815 -0.126216 Vib (Bot) 6 0.806850D+00 -0.093207 -0.214617 Vib (Bot) 7 0.645949D+00 -0.189802 -0.437034 Vib (Bot) 8 0.622347D+00 -0.205967 -0.474257 Vib (Bot) 9 0.529357D+00 -0.276251 -0.636093 Vib (Bot) 10 0.417643D+00 -0.379194 -0.873127 Vib (Bot) 11 0.399294D+00 -0.398708 -0.918058 Vib (Bot) 12 0.383323D+00 -0.416435 -0.958877 Vib (Bot) 13 0.338270D+00 -0.470737 -1.083911 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276353 Vib (V=0) 0.483489D+03 2.684386 6.181028 Vib (V=0) 1 0.378933D+01 0.578562 1.332189 Vib (V=0) 2 0.299651D+01 0.476616 1.097449 Vib (V=0) 3 0.234541D+01 0.370219 0.852460 Vib (V=0) 4 0.174230D+01 0.241122 0.555204 Vib (V=0) 5 0.151337D+01 0.179944 0.414336 Vib (V=0) 6 0.144921D+01 0.161133 0.371021 Vib (V=0) 7 0.131685D+01 0.119538 0.275246 Vib (V=0) 8 0.129832D+01 0.113382 0.261072 Vib (V=0) 9 0.122816D+01 0.089255 0.205518 Vib (V=0) 10 0.115148D+01 0.061256 0.141048 Vib (V=0) 11 0.113987D+01 0.056856 0.130916 Vib (V=0) 12 0.113003D+01 0.053090 0.122243 Vib (V=0) 13 0.110368D+01 0.042842 0.098648 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000911 -0.000000603 -0.000000061 2 6 0.000001232 -0.000000795 -0.000000443 3 6 -0.000006900 -0.000001354 0.000000889 4 6 0.000001964 0.000002980 0.000001420 5 6 -0.000000281 -0.000000246 -0.000000812 6 6 0.000000514 0.000000815 0.000000572 7 1 -0.000000783 -0.000001293 -0.000002078 8 1 0.000000145 0.000000043 0.000000271 9 1 0.000000347 0.000000193 0.000000473 10 6 -0.000000125 0.000001707 -0.000005780 11 6 -0.000007950 -0.000006101 -0.000004642 12 1 -0.000000465 -0.000000268 -0.000000851 13 1 -0.000000116 0.000000022 -0.000000073 14 1 0.000000336 -0.000000361 -0.000000715 15 8 0.000006365 0.000003221 0.000007088 16 16 0.000004950 -0.000002553 0.000002953 17 8 0.000001302 0.000001492 0.000002896 18 1 -0.000001457 0.000002214 -0.000002403 19 1 0.000001831 0.000000886 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007950 RMS 0.000002680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025608 RMS 0.000005701 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03918 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24028 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41843 0.44151 0.46898 Eigenvalues --- 0.49349 0.60788 0.64171 0.67696 0.70872 Eigenvalues --- 0.89985 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70896 -0.30526 0.29615 0.25693 -0.23900 R19 R18 A29 R7 D18 1 -0.17496 0.14848 -0.13241 0.12595 0.11693 Angle between quadratic step and forces= 91.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011813 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 0.00000 0.00000 0.00004 0.00004 2.75963 R7 2.59705 0.00000 0.00000 -0.00004 -0.00004 2.59701 R8 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R9 2.58602 -0.00001 0.00000 -0.00004 -0.00004 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97381 -0.00002 0.00000 0.00031 0.00031 3.97413 R17 2.04949 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74355 R19 4.08139 0.00000 0.00000 0.00013 0.00013 4.08153 R20 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A23 1.70431 -0.00003 0.00000 -0.00003 -0.00003 1.70428 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74816 0.00002 0.00000 0.00003 0.00003 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11818 -0.00002 0.00000 -0.00001 -0.00001 2.11817 A28 1.98688 -0.00001 0.00000 0.00010 0.00010 1.98698 A29 2.27710 0.00000 0.00000 0.00004 0.00004 2.27715 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12839 0.00000 0.00000 0.00001 0.00001 3.12840 D3 3.13227 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00780 D5 0.00150 0.00000 0.00000 0.00005 0.00005 0.00155 D6 -3.13272 0.00000 0.00000 0.00005 0.00005 -3.13267 D7 3.13790 0.00000 0.00000 0.00005 0.00005 3.13795 D8 0.00368 0.00000 0.00000 0.00006 0.00006 0.00373 D9 0.00315 0.00000 0.00000 -0.00009 -0.00009 0.00306 D10 3.02151 -0.00001 0.00000 -0.00006 -0.00006 3.02145 D11 -3.13990 0.00000 0.00000 -0.00010 -0.00010 -3.14000 D12 -0.12154 0.00000 0.00000 -0.00007 -0.00007 -0.12161 D13 0.02027 0.00000 0.00000 0.00014 0.00014 0.02041 D14 3.03831 0.00000 0.00000 0.00014 0.00014 3.03844 D15 -2.99660 0.00001 0.00000 0.00011 0.00011 -2.99649 D16 0.02143 0.00000 0.00000 0.00010 0.00010 0.02154 D17 2.79850 0.00000 0.00000 0.00012 0.00012 2.79862 D18 0.04723 0.00000 0.00000 -0.00008 -0.00008 0.04716 D19 -0.47135 0.00000 0.00000 0.00015 0.00015 -0.47120 D20 3.06057 0.00000 0.00000 -0.00004 -0.00004 3.06052 D21 -0.03403 0.00000 0.00000 -0.00010 -0.00010 -0.03413 D22 3.11829 0.00000 0.00000 -0.00011 -0.00011 3.11818 D23 -3.05274 0.00000 0.00000 -0.00010 -0.00010 -3.05284 D24 0.09957 0.00000 0.00000 -0.00011 -0.00011 0.09946 D25 -2.90585 0.00001 0.00000 -0.00004 -0.00004 -2.90588 D26 -1.03559 0.00001 0.00000 -0.00002 -0.00002 -1.03562 D27 0.37603 0.00000 0.00000 -0.00013 -0.00013 0.37590 D28 0.10920 0.00001 0.00000 -0.00004 -0.00004 0.10917 D29 1.97946 0.00001 0.00000 -0.00003 -0.00003 1.97943 D30 -2.89210 0.00000 0.00000 -0.00013 -0.00013 -2.89224 D31 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12942 D34 0.00448 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69749 0.00000 0.00000 -0.00021 -0.00021 0.69728 D36 2.87530 0.00000 0.00000 -0.00020 -0.00020 2.87509 D37 -1.78181 0.00000 0.00000 0.00026 0.00026 -1.78155 D38 -2.34476 0.00000 0.00000 0.00025 0.00025 -2.34451 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy= 5.581853D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0335 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7939 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3429 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2073 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6499 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9965 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1623 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3654 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3628 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.8396 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4685 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4469 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4916 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2106 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1806 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1197 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9028 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9636 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1617 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6924 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3425 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7063 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0063 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3576 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9497 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6647 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9092 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7051 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4927 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3351 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5451 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2569 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4145 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7054 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3035 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2569 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.963 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7423 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0901 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:08:11 2018.