Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14468. 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -endo-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 0.38739 -0.17117 0. C 1.20532 0.87209 0.26481 C 2.38734 0.7281 1.11461 C 2.68451 -0.60155 1.65693 C 1.76762 -1.68983 1.31696 C 0.67884 -1.48547 0.54122 H 4.04096 1.79408 2.02129 H -0.49852 -0.0643 -0.62245 H 1.00918 1.86507 -0.14078 C 3.24898 1.76956 1.28166 C 3.84112 -0.85838 2.34192 H 2.00085 -2.67526 1.71955 H -0.00754 -2.29586 0.29551 H 4.08834 -1.85444 2.68666 S 5.25253 -0.54721 0.48733 O 5.03592 -1.67744 -0.3511 O 4.95069 0.85187 0.29631 H 4.40991 -0.08844 2.85048 H 3.14805 2.69966 0.73639 Add virtual bond connecting atoms O17 and H7 Dist= 4.09D+00. Add virtual bond connecting atoms O17 and C10 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4509 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4664 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.362 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4631 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3686 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.1659 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.17 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.933 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7717 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4047 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.811 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.893 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4746 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.318 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4852 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7718 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4207 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.696 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9142 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3896 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8343 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5716 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5936 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.2798 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 96.7215 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.4166 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.0962 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 101.9865 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.6698 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 123.0245 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.6001 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.2557 calculate D2E/DX2 analytically ! ! A28 A(7,17,15) 113.8253 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 120.9047 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1023 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3683 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.2933 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2361 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0411 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6983 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6616 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0777 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3201 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9655 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.13 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.4846 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5098 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.9934 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0987 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.5955 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 168.9267 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -114.2922 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.4744 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -17.6485 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 59.1327 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 167.9504 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4995 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6125 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.0948 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.0172 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -176.0278 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 23.9997 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.7123 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.6849 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7665 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.5047 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3506 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3782 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -40.0226 calculate D2E/DX2 analytically ! ! D36 D(19,10,17,15) -165.2507 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,7) 134.736 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 102.999 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 0.387387 -0.171171 0.000000 2 6 0 1.205318 0.872094 0.264805 3 6 0 2.387338 0.728103 1.114613 4 6 0 2.684509 -0.601546 1.656927 5 6 0 1.767615 -1.689825 1.316963 6 6 0 0.678842 -1.485468 0.541224 7 1 0 4.040960 1.794079 2.021292 8 1 0 -0.498525 -0.064300 -0.622454 9 1 0 1.009178 1.865074 -0.140779 10 6 0 3.248979 1.769565 1.281663 11 6 0 3.841121 -0.858379 2.341923 12 1 0 2.000845 -2.675260 1.719553 13 1 0 -0.007536 -2.295859 0.295512 14 1 0 4.088337 -1.854441 2.686655 15 16 0 5.252529 -0.547214 0.487333 16 8 0 5.035916 -1.677442 -0.351098 17 8 0 4.950691 0.851870 0.296314 18 1 0 4.409905 -0.088438 2.850479 19 1 0 3.148054 2.699661 0.736393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351863 0.000000 3 C 2.459850 1.462901 0.000000 4 C 2.864856 2.509507 1.466418 0.000000 5 C 2.438387 2.826065 2.504272 1.463086 0.000000 6 C 1.450947 2.431395 2.854405 2.459433 1.352390 7 H 4.614805 3.460660 2.166296 2.777002 4.219214 8 H 1.087985 2.137088 3.460276 3.951698 3.396919 9 H 2.133714 1.090403 2.183584 3.481766 3.916318 10 C 3.687523 2.452755 1.361974 2.466093 3.763385 11 C 4.229082 3.775767 2.477236 1.368552 2.457900 12 H 3.439560 3.915722 3.478248 2.184401 1.089751 13 H 2.181190 3.392327 3.943437 3.459950 2.135837 14 H 4.873248 4.648779 3.469041 2.144952 2.699797 15 S 4.903928 4.294633 3.198317 2.822345 3.760116 16 O 4.899076 4.642516 3.866513 3.273963 3.669383 17 O 4.685953 3.745560 2.693643 3.016499 4.199275 18 H 4.930794 4.228204 2.787606 2.159824 3.449320 19 H 4.050337 2.708619 2.146807 3.458356 4.637916 6 7 8 9 10 6 C 0.000000 7 H 4.924415 0.000000 8 H 2.181756 5.572243 0.000000 9 H 3.435168 3.724419 2.495529 0.000000 10 C 4.212967 1.083922 4.586121 2.655028 0.000000 11 C 3.692664 2.679230 5.315131 4.647678 2.894974 12 H 2.133485 4.922205 4.306850 5.005884 4.637462 13 H 1.090056 6.008014 2.462435 4.305510 5.301420 14 H 4.045204 3.708996 5.932462 5.595569 3.976424 15 S 4.669244 3.050014 5.877028 4.921350 3.164275 16 O 4.451650 4.320837 5.771126 5.367334 4.211996 17 O 4.875636 2.165853 5.601558 4.093062 2.170000 18 H 4.604909 2.089866 6.012864 4.932421 2.694644 19 H 4.863168 1.807851 4.773205 2.457795 1.082859 11 12 13 14 15 11 C 0.000000 12 H 2.659890 0.000000 13 H 4.589805 2.491070 0.000000 14 H 1.082634 2.442673 4.763254 0.000000 15 S 2.351255 4.076812 5.546426 2.810908 0.000000 16 O 3.057901 3.807216 5.122202 3.187033 1.423834 17 O 2.888012 4.813299 5.873007 3.712345 1.443963 18 H 1.083953 3.711363 5.560067 1.802501 2.550480 19 H 3.964558 5.583231 5.925145 5.042569 3.877247 16 17 18 19 16 O 0.000000 17 O 2.612245 0.000000 18 H 3.628625 2.774957 0.000000 19 H 4.889345 2.618683 3.719560 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 -2.786831 0.108366 -0.772891 2 6 0 -1.968900 1.151631 -0.508086 3 6 0 -0.786880 1.007640 0.341722 4 6 0 -0.489709 -0.322009 0.884036 5 6 0 -1.406603 -1.410288 0.544072 6 6 0 -2.495376 -1.205931 -0.231667 7 1 0 0.866742 2.073616 1.248401 8 1 0 -3.672743 0.215237 -1.395345 9 1 0 -2.165040 2.144611 -0.913670 10 6 0 0.074761 2.049102 0.508772 11 6 0 0.666903 -0.578842 1.569032 12 1 0 -1.173373 -2.395723 0.946662 13 1 0 -3.181754 -2.016322 -0.477379 14 1 0 0.914119 -1.574904 1.913764 15 16 0 2.078311 -0.267677 -0.285558 16 8 0 1.861698 -1.397905 -1.123989 17 8 0 1.776473 1.131407 -0.476577 18 1 0 1.235687 0.191099 2.077588 19 1 0 -0.026164 2.979198 -0.036498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6462376 0.8041968 0.6822706 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.266347531367 0.204782080436 -1.460552470891 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 -3.720681858521 2.176267146058 -0.960143542272 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 -1.486987786970 1.904163491606 0.645760843263 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 -0.925416093532 -0.608508996112 1.670585781293 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 -2.658094737430 -2.665058185603 1.028146926252 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 -4.715577511220 -2.278879331211 -0.437787334346 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 1.637905009492 3.918566057543 2.359135843701 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 -6.940478580266 0.406739076072 -2.636820061210 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 -4.091332659183 4.052727417894 -1.726586226153 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 0.141277814993 3.872241377354 0.961439593761 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 1.260263806998 -1.093853124726 2.965040623415 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 -2.217353993869 -4.527260476868 1.788931770091 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 -6.012644022631 -3.810296324365 -0.902115721910 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 1.727434259365 -2.976137536775 3.616489692657 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 S15 Shell 15 SPD 6 bf 39 - 47 3.927438414785 -0.505836610622 -0.539626565374 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 O16 Shell 16 SP 6 bf 48 - 51 3.518099073441 -2.641657980226 -2.124031536695 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 O17 Shell 17 SP 6 bf 52 - 55 3.357047375292 2.138049011523 -0.900600161551 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 2.335109860155 0.361124456187 3.926072186650 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 -0.049442717185 5.629868103087 -0.068971374717 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 340.3793730352 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) = -0.568047539639E-02 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.45D-05 Max=7.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.30D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.38D-08 Max=1.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.98D-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 -- -1.16929 -1.09734 -1.08489 -1.01639 -0.99056 Alpha occ. eigenvalues -- -0.90356 -0.84520 -0.77242 -0.74399 -0.71390 Alpha occ. eigenvalues -- -0.63292 -0.61077 -0.59208 -0.56223 -0.54130 Alpha occ. eigenvalues -- -0.53507 -0.52752 -0.51847 -0.50965 -0.49578 Alpha occ. eigenvalues -- -0.47981 -0.45341 -0.43828 -0.43302 -0.42496 Alpha occ. eigenvalues -- -0.40085 -0.38140 -0.34261 -0.31224 Alpha virt. eigenvalues -- -0.03568 -0.00727 0.02268 0.03292 0.04398 Alpha virt. eigenvalues -- 0.09302 0.10553 0.13991 0.14250 0.15690 Alpha virt. eigenvalues -- 0.16846 0.18244 0.18881 0.19439 0.20695 Alpha virt. eigenvalues -- 0.20890 0.21369 0.21542 0.21609 0.22334 Alpha virt. eigenvalues -- 0.22435 0.22618 0.23275 0.28847 0.29784 Alpha virt. eigenvalues -- 0.30366 0.30908 0.33979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16929 -1.09734 -1.08489 -1.01639 -0.99056 1 1 C 1S 0.01298 0.26448 -0.18173 0.37028 0.16936 2 1PX 0.00749 0.08834 -0.05326 0.04098 0.04609 3 1PY -0.00013 -0.00029 0.00442 -0.04432 0.13688 4 1PZ 0.00433 0.05880 -0.03705 0.03971 -0.00569 5 2 C 1S 0.02042 0.29340 -0.17475 0.15213 0.37940 6 1PX 0.00938 0.03296 -0.00137 -0.12886 0.03432 7 1PY -0.00653 -0.08523 0.05887 -0.11333 0.01577 8 1PZ 0.00598 0.04452 -0.01846 -0.05360 0.01887 9 3 C 1S 0.06106 0.36942 -0.14798 -0.27397 0.30254 10 1PX 0.02189 -0.00697 0.04347 -0.16476 -0.03720 11 1PY -0.01576 -0.05574 0.03990 -0.04686 0.18972 12 1PZ 0.00480 -0.00391 0.01243 -0.08437 -0.08660 13 4 C 1S 0.08950 0.36805 -0.16362 -0.27974 -0.30255 14 1PX 0.03282 -0.03250 0.04572 -0.15139 -0.04189 15 1PY 0.00598 0.03305 0.00768 -0.08170 0.18675 16 1PZ -0.00803 -0.04045 0.02796 -0.06384 -0.06289 17 5 C 1S 0.03334 0.29080 -0.18503 0.14593 -0.36855 18 1PX 0.01343 -0.00840 0.01850 -0.15577 -0.03559 19 1PY 0.01437 0.09951 -0.05345 -0.01045 -0.01923 20 1PZ 0.00075 -0.03148 0.02623 -0.09793 -0.01778 21 6 C 1S 0.01527 0.26769 -0.18706 0.37439 -0.16571 22 1PX 0.00845 0.07150 -0.04370 0.01324 -0.08901 23 1PY 0.00490 0.07050 -0.04479 0.06769 0.07539 24 1PZ 0.00340 0.02906 -0.01742 -0.00790 -0.07890 25 7 H 1S 0.02447 0.08106 0.00588 -0.14752 0.09771 26 8 H 1S 0.00253 0.07526 -0.05446 0.14005 0.06766 27 9 H 1S 0.00572 0.09177 -0.05299 0.03781 0.17620 28 10 C 1S 0.03938 0.20005 -0.03186 -0.33004 0.32067 29 1PX 0.00097 -0.04879 0.04164 0.03946 -0.09069 30 1PY -0.02636 -0.08539 0.01681 0.08798 -0.03851 31 1PZ -0.00045 -0.00919 0.00301 -0.01447 -0.04002 32 11 C 1S 0.09223 0.18227 -0.04985 -0.31950 -0.30202 33 1PX 0.00180 -0.08040 0.04254 0.07383 0.09348 34 1PY 0.01374 0.03488 0.01068 -0.05278 0.03127 35 1PZ -0.04322 -0.04994 0.01875 0.04566 0.04232 36 12 H 1S 0.01224 0.08861 -0.05750 0.03518 -0.16818 37 13 H 1S 0.00316 0.07688 -0.05670 0.14307 -0.06715 38 14 H 1S 0.03288 0.05642 -0.02389 -0.10966 -0.13844 39 15 S 1S 0.62747 -0.04933 0.05396 0.03336 -0.00534 40 1PX -0.11532 -0.02763 -0.01457 0.03423 0.01732 41 1PY 0.01377 0.20684 0.41140 0.07131 -0.00074 42 1PZ -0.18544 0.10079 0.08201 -0.05563 -0.04415 43 1D 0 -0.02919 -0.01022 -0.03058 -0.00998 -0.00141 44 1D+1 0.00996 -0.00675 -0.00449 0.00488 0.00409 45 1D-1 0.04589 -0.03461 -0.05422 -0.00591 0.00684 46 1D+2 -0.08562 0.00623 -0.02242 -0.01814 -0.00522 47 1D-2 -0.00672 -0.01599 -0.03184 -0.00431 -0.00165 48 16 O 1S 0.46836 -0.31979 -0.46386 -0.01673 0.05425 49 1PX 0.02390 -0.02637 -0.02744 0.00870 0.00841 50 1PY 0.22812 -0.08389 -0.09152 0.00970 0.01318 51 1PZ 0.14042 -0.06520 -0.09612 -0.01263 -0.00201 52 17 O 1S 0.40556 0.22106 0.56884 0.13880 0.02742 53 1PX 0.02930 -0.00775 0.04610 0.05317 -0.01892 54 1PY -0.24044 -0.04934 -0.17224 -0.05730 0.01254 55 1PZ 0.01198 0.03631 0.03972 -0.02797 0.00189 56 18 H 1S 0.04330 0.07393 -0.00194 -0.14338 -0.09218 57 19 H 1S 0.00952 0.06646 -0.01132 -0.11335 0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.90356 -0.84520 -0.77242 -0.74399 -0.71390 1 1 C 1S -0.27282 0.29611 0.11052 0.16461 -0.18856 2 1PX -0.02776 -0.11786 -0.05970 -0.05652 0.07439 3 1PY -0.20443 -0.16241 -0.22628 0.06431 -0.08723 4 1PZ 0.03527 -0.03681 0.02184 -0.05462 0.07466 5 2 C 1S -0.29921 -0.17850 -0.28553 -0.07081 0.10832 6 1PX 0.14288 -0.13901 0.05486 -0.15025 0.18274 7 1PY 0.07467 -0.04555 -0.17348 -0.07413 0.09330 8 1PZ 0.07275 -0.08519 0.08589 -0.08259 0.10064 9 3 C 1S 0.11903 -0.19277 0.21442 -0.14794 0.15960 10 1PX 0.13246 0.17488 0.10485 0.08568 -0.12278 11 1PY 0.14264 0.15132 -0.25794 -0.04769 0.03015 12 1PZ 0.03997 0.06576 0.14718 0.06614 -0.08777 13 4 C 1S -0.13264 -0.18637 0.21109 0.15293 -0.13261 14 1PX -0.15064 0.21953 -0.02196 -0.04478 0.08972 15 1PY 0.01864 0.00951 0.30135 -0.10675 0.13371 16 1PZ -0.09024 0.12794 -0.08400 0.03045 0.05379 17 5 C 1S 0.28287 -0.19899 -0.29493 0.05765 -0.12545 18 1PX -0.15928 -0.12417 -0.01869 0.15188 -0.18405 19 1PY -0.05567 -0.07835 0.19102 0.06199 -0.06627 20 1PZ -0.08790 -0.06699 -0.05951 0.09281 -0.09932 21 6 C 1S 0.29676 0.28119 0.09869 -0.14554 0.19062 22 1PX 0.09049 -0.16964 -0.14219 0.00208 -0.04425 23 1PY -0.14232 0.04358 0.14478 0.10352 -0.12770 24 1PZ 0.09879 -0.12566 -0.13125 -0.02384 0.00663 25 7 H 1S 0.15008 0.19433 -0.06829 0.13098 -0.16274 26 8 H 1S -0.13192 0.19135 0.05892 0.12457 -0.15448 27 9 H 1S -0.12475 -0.06924 -0.25015 -0.03767 0.05854 28 10 C 1S 0.36235 0.27951 -0.15140 0.13182 -0.20978 29 1PX -0.02077 0.08941 -0.01805 0.13765 -0.10654 30 1PY -0.00806 0.05731 -0.17429 0.08116 -0.11906 31 1PZ -0.00421 0.04804 0.05045 0.02608 -0.06497 32 11 C 1S -0.33454 0.31056 -0.16677 -0.08943 0.23775 33 1PX 0.02854 0.09751 -0.08535 -0.16319 0.10911 34 1PY 0.00419 0.02711 0.14154 -0.02161 0.00999 35 1PZ 0.01090 0.05923 -0.08415 -0.02564 0.13687 36 12 H 1S 0.11680 -0.07560 -0.25191 0.03267 -0.06628 37 13 H 1S 0.14735 0.18581 0.05192 -0.10948 0.16189 38 14 H 1S -0.14966 0.15241 -0.18172 -0.05928 0.14922 39 15 S 1S -0.03637 0.03306 -0.01544 -0.41624 -0.30929 40 1PX 0.01737 -0.02909 -0.00528 -0.01548 -0.02056 41 1PY 0.00375 -0.02993 0.01291 -0.00031 0.00107 42 1PZ -0.05171 0.07551 -0.02774 -0.08559 -0.00375 43 1D 0 -0.00222 0.00631 -0.00182 -0.00293 0.00081 44 1D+1 0.00477 -0.00510 0.00116 0.00442 -0.00102 45 1D-1 0.00715 0.00435 0.00063 0.01152 -0.00095 46 1D+2 -0.00451 0.00963 0.00027 -0.00906 -0.00701 47 1D-2 -0.00228 0.00047 -0.00208 -0.00071 0.00081 48 16 O 1S 0.05920 -0.01801 0.00752 0.40218 0.31469 49 1PX 0.00664 -0.00821 -0.00054 -0.02880 -0.03196 50 1PY 0.00539 -0.00595 0.00453 -0.15076 -0.15659 51 1PZ -0.01138 0.02155 -0.01298 -0.13611 -0.10847 52 17 O 1S 0.05289 -0.05021 -0.01947 0.41902 0.29956 53 1PX -0.02900 -0.04526 0.00133 -0.07150 -0.01992 54 1PY 0.03101 0.02990 -0.02362 0.24835 0.15802 55 1PZ 0.00555 0.05399 -0.01105 -0.02976 -0.04258 56 18 H 1S -0.13604 0.20770 -0.07631 -0.10586 0.17909 57 19 H 1S 0.16389 0.13769 -0.17420 0.09169 -0.13618 11 12 13 14 15 O O O O O Eigenvalues -- -0.63292 -0.61077 -0.59208 -0.56223 -0.54130 1 1 C 1S -0.03527 -0.03128 -0.19054 -0.01164 -0.02120 2 1PX 0.30235 0.00658 0.14502 -0.04113 -0.08898 3 1PY 0.01852 0.30638 -0.02955 0.04995 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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 1PZ 1.63873 52 17 O 1S 0.00000 1.88266 53 1PX 0.00000 0.00000 1.62521 54 1PY 0.00000 0.00000 0.00000 1.42356 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70996 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 0.82676 57 19 H 1S 0.00000 0.85157 Gross orbital populations: 1 1 1 C 1S 1.10620 2 1PX 1.06081 3 1PY 0.98406 4 1PZ 1.05107 5 2 C 1S 1.11009 6 1PX 0.96470 7 1PY 1.04687 8 1PZ 0.96710 9 3 C 1S 1.08761 10 1PX 1.00215 11 1PY 0.98090 12 1PZ 1.04586 13 4 C 1S 1.09127 14 1PX 0.90249 15 1PY 0.93536 16 1PZ 0.89106 17 5 C 1S 1.11274 18 1PX 1.01232 19 1PY 1.06368 20 1PZ 1.04898 21 6 C 1S 1.10856 22 1PX 0.99502 23 1PY 1.01282 24 1PZ 0.94765 25 7 H 1S 0.84588 26 8 H 1S 0.84679 27 9 H 1S 0.85517 28 10 C 1S 1.13547 29 1PX 0.96580 30 1PY 1.03415 31 1PZ 0.99928 32 11 C 1S 1.12775 33 1PX 1.08828 34 1PY 1.16955 35 1PZ 1.12979 36 12 H 1S 0.83861 37 13 H 1S 0.85682 38 14 H 1S 0.82707 39 15 S 1S 1.87787 40 1PX 0.81887 41 1PY 0.77128 42 1PZ 0.86021 43 1D 0 0.07233 44 1D+1 0.01418 45 1D-1 0.12431 46 1D+2 0.19306 47 1D-2 0.08080 48 16 O 1S 1.87430 49 1PX 1.63765 50 1PY 1.46691 51 1PZ 1.63873 52 17 O 1S 1.88266 53 1PX 1.62521 54 1PY 1.42356 55 1PZ 1.70996 56 18 H 1S 0.82676 57 19 H 1S 0.85157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.820189 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.237721 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.064048 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.845877 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855174 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134706 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.515360 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838610 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.856817 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827068 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812924 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.617585 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.641387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826759 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.851571 Mulliken charges: 1 1 C -0.202141 2 C -0.088748 3 C -0.116523 4 C 0.179811 5 C -0.237721 6 C -0.064048 7 H 0.154123 8 H 0.153209 9 H 0.144826 10 C -0.134706 11 C -0.515360 12 H 0.161390 13 H 0.143183 14 H 0.172932 15 S 1.187076 16 O -0.617585 17 O -0.641387 18 H 0.173241 19 H 0.148429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048932 2 C 0.056078 3 C -0.116523 4 C 0.179811 5 C -0.076331 6 C 0.079135 10 C 0.167846 11 C -0.169187 15 S 1.187076 16 O -0.617585 17 O -0.641387 APT charges: 1 1 C -0.202141 2 C -0.088748 3 C -0.116523 4 C 0.179811 5 C -0.237721 6 C -0.064048 7 H 0.154123 8 H 0.153209 9 H 0.144826 10 C -0.134706 11 C -0.515360 12 H 0.161390 13 H 0.143183 14 H 0.172932 15 S 1.187076 16 O -0.617585 17 O -0.641387 18 H 0.173241 19 H 0.148429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048932 2 C 0.056078 3 C -0.116523 4 C 0.179811 5 C -0.076331 6 C 0.079135 10 C 0.167846 11 C -0.169187 15 S 1.187076 16 O -0.617585 17 O -0.641387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4893 Y= 1.2508 Z= 2.4161 Tot= 2.7644 N-N= 3.403793730352D+02 E-N=-6.093293372965D+02 KE=-3.438100241993D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169290 -0.909619 2 O -1.097337 -1.058646 3 O -1.084886 -0.916889 4 O -1.016391 -1.017075 5 O -0.990557 -1.005010 6 O -0.903557 -0.911060 7 O -0.845198 -0.859941 8 O -0.772419 -0.777746 9 O -0.743992 -0.661448 10 O -0.713903 -0.678378 11 O -0.632919 -0.623564 12 O -0.610769 -0.581457 13 O -0.592082 -0.610029 14 O -0.562232 -0.450546 15 O -0.541299 -0.407903 16 O -0.535068 -0.437181 17 O -0.527522 -0.522906 18 O -0.518466 -0.432424 19 O -0.509654 -0.521710 20 O -0.495779 -0.484383 21 O -0.479805 -0.447082 22 O -0.453409 -0.443740 23 O -0.438276 -0.327938 24 O -0.433017 -0.418776 25 O -0.424958 -0.297404 26 O -0.400847 -0.386549 27 O -0.381405 -0.374686 28 O -0.342607 -0.289075 29 O -0.312240 -0.337338 30 V -0.035676 -0.294844 31 V -0.007272 -0.166933 32 V 0.022679 -0.137941 33 V 0.032917 -0.270087 34 V 0.043976 -0.203886 35 V 0.093024 -0.230057 36 V 0.105529 -0.037523 37 V 0.139907 -0.217904 38 V 0.142504 -0.212389 39 V 0.156897 -0.230366 40 V 0.168456 -0.198345 41 V 0.182444 -0.210221 42 V 0.188805 -0.207701 43 V 0.194394 -0.212962 44 V 0.206951 -0.223843 45 V 0.208899 -0.235647 46 V 0.213685 -0.244186 47 V 0.215422 -0.236260 48 V 0.216094 -0.261222 49 V 0.223341 -0.221464 50 V 0.224346 -0.222502 51 V 0.226180 -0.232216 52 V 0.232753 -0.240989 53 V 0.288468 -0.063004 54 V 0.297843 -0.120906 55 V 0.303660 -0.094288 56 V 0.309076 -0.103049 57 V 0.339788 -0.039281 Total kinetic energy from orbitals=-3.438100241993D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.232 6.249 124.320 21.128 1.466 49.104 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 -0.000002864 0.000035311 -0.000010788 2 6 0.000006015 -0.000029358 0.000025275 3 6 -0.000001823 0.000020197 -0.000017998 4 6 -0.000002413 0.000062029 -0.000017983 5 6 -0.000023682 -0.000019932 -0.000011408 6 6 0.000019715 -0.000015489 0.000013437 7 1 -0.000007598 0.000022681 -0.000004416 8 1 0.000009830 -0.000007065 0.000003199 9 1 0.000000964 0.000010093 0.000006916 10 6 -0.002248860 0.001101403 0.001301934 11 6 -0.001598291 -0.000259267 0.002170847 12 1 0.000007521 -0.000004560 -0.000002788 13 1 -0.000005058 0.000003733 -0.000000651 14 1 0.000016731 -0.000004990 -0.000001586 15 16 0.001656481 0.000302649 -0.002181304 16 8 -0.000010732 0.000007395 0.000020842 17 8 0.002230865 -0.001159982 -0.001306934 18 1 -0.000053241 -0.000074988 0.000017459 19 1 0.000006439 0.000010140 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248860 RMS 0.000736807 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 0.006605959 RMS 0.001418181 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 --- -0.01821 0.00417 0.00567 0.00826 0.01041 Eigenvalues --- 0.01348 0.01792 0.01928 0.02259 0.02306 Eigenvalues --- 0.02595 0.02649 0.02820 0.03049 0.03115 Eigenvalues --- 0.03394 0.06030 0.07097 0.08176 0.08600 Eigenvalues --- 0.09534 0.10348 0.10830 0.10936 0.11144 Eigenvalues --- 0.11287 0.13520 0.14741 0.14900 0.16464 Eigenvalues --- 0.18684 0.23888 0.26104 0.26236 0.26521 Eigenvalues --- 0.26992 0.27312 0.27447 0.28016 0.28095 Eigenvalues --- 0.32443 0.39938 0.41496 0.44821 0.45968 Eigenvalues --- 0.49543 0.60541 0.64678 0.69001 0.71150 Eigenvalues --- 0.87319 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.72690 0.31346 -0.30536 -0.25470 0.23859 R14 A27 D14 R20 D22 1 -0.18072 -0.11893 -0.10705 0.10682 -0.09914 RFO step: Lambda0=1.013444236D-03 Lambda=-3.50780364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03071130 RMS(Int)= 0.00062004 Iteration 2 RMS(Cart)= 0.00082803 RMS(Int)= 0.00015504 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55465 -0.00013 0.00000 0.00363 0.00363 2.55828 R2 2.74189 -0.00025 0.00000 -0.00498 -0.00499 2.73691 R3 2.05599 -0.00001 0.00000 -0.00038 -0.00038 2.05562 R4 2.76448 0.00011 0.00000 -0.00685 -0.00685 2.75763 R5 2.06056 0.00001 0.00000 -0.00006 -0.00006 2.06050 R6 2.77113 0.00100 0.00000 -0.01355 -0.01354 2.75758 R7 2.57376 0.00098 0.00000 0.01385 0.01385 2.58761 R8 2.76483 0.00012 0.00000 -0.00542 -0.00541 2.75942 R9 2.58619 -0.00022 0.00000 0.01271 0.01271 2.59889 R10 2.55565 -0.00016 0.00000 0.00351 0.00351 2.55915 R11 2.05933 0.00000 0.00000 -0.00033 -0.00033 2.05901 R12 2.05991 0.00000 0.00000 0.00014 0.00014 2.06005 R13 2.04831 0.00003 0.00000 0.00117 0.00133 2.04965 R14 4.09287 0.00077 0.00000 -0.02023 -0.02029 4.07258 R15 4.10071 0.00419 0.00000 -0.16706 -0.16708 3.93362 R16 2.04631 0.00001 0.00000 0.00088 0.00088 2.04718 R17 2.04588 0.00001 0.00000 0.00038 0.00038 2.04626 R18 2.04837 -0.00007 0.00000 -0.00016 -0.00016 2.04821 R19 2.69066 -0.00002 0.00000 0.00497 0.00497 2.69563 R20 2.72870 -0.00024 0.00000 0.01723 0.01723 2.74593 A1 2.09953 -0.00001 0.00000 -0.00158 -0.00159 2.09794 A2 2.12813 0.00001 0.00000 -0.00086 -0.00086 2.12728 A3 2.05550 0.00000 0.00000 0.00244 0.00244 2.05795 A4 2.12551 0.00041 0.00000 -0.00197 -0.00198 2.12353 A5 2.11891 -0.00020 0.00000 -0.00110 -0.00110 2.11782 A6 2.03874 -0.00021 0.00000 0.00304 0.00304 2.04178 A7 2.05762 -0.00046 0.00000 0.00383 0.00378 2.06140 A8 2.10268 -0.00224 0.00000 -0.00004 -0.00008 2.10260 A9 2.11740 0.00277 0.00000 -0.00544 -0.00547 2.11192 A10 2.05050 -0.00020 0.00000 0.00166 0.00162 2.05212 A11 2.12532 0.00136 0.00000 -0.00370 -0.00374 2.12158 A12 2.10174 -0.00107 0.00000 0.00041 0.00037 2.10210 A13 2.12400 0.00030 0.00000 -0.00179 -0.00179 2.12221 A14 2.04054 -0.00015 0.00000 0.00245 0.00245 2.04299 A15 2.11865 -0.00015 0.00000 -0.00066 -0.00066 2.11799 A16 2.10896 -0.00004 0.00000 -0.00037 -0.00039 2.10857 A17 2.05201 0.00002 0.00000 0.00183 0.00184 2.05385 A18 2.12221 0.00003 0.00000 -0.00146 -0.00145 2.12075 A19 2.16909 -0.00055 0.00000 -0.00462 -0.00513 2.16396 A20 1.68811 0.00661 0.00000 0.01874 0.01879 1.70689 A21 2.13657 -0.00049 0.00000 -0.00404 -0.00424 2.13233 A22 1.97390 0.00094 0.00000 0.00501 0.00477 1.97867 A23 1.78000 -0.00478 0.00000 -0.04251 -0.04251 1.73749 A24 2.12354 0.00000 0.00000 -0.00703 -0.00742 2.11611 A25 2.14718 0.00002 0.00000 -0.00486 -0.00525 2.14193 A26 1.96524 -0.00003 0.00000 -0.00293 -0.00335 1.96189 A27 2.29084 0.00002 0.00000 -0.01759 -0.01759 2.27325 A28 1.98663 0.00310 0.00000 0.00063 0.00138 1.98800 A29 2.11019 0.00450 0.00000 0.01237 0.01183 2.12202 D1 -0.01924 0.00030 0.00000 -0.00534 -0.00533 -0.02457 D2 3.13057 -0.00001 0.00000 -0.00133 -0.00134 3.12922 D3 3.12926 0.00026 0.00000 -0.00447 -0.00445 3.12481 D4 -0.00412 -0.00004 0.00000 -0.00047 -0.00047 -0.00459 D5 0.00072 0.00025 0.00000 -0.00384 -0.00382 -0.00311 D6 -3.13633 -0.00010 0.00000 -0.00309 -0.00307 -3.13940 D7 3.13569 0.00029 0.00000 -0.00469 -0.00468 3.13101 D8 -0.00136 -0.00006 0.00000 -0.00393 -0.00393 -0.00528 D9 0.02304 -0.00079 0.00000 0.01617 0.01618 0.03922 D10 3.05372 0.00014 0.00000 -0.00077 -0.00081 3.05291 D11 -3.12641 -0.00050 0.00000 0.01232 0.01235 -3.11406 D12 -0.09572 0.00043 0.00000 -0.00461 -0.00464 -0.10037 D13 -0.00890 0.00073 0.00000 -0.01760 -0.01763 -0.02653 D14 3.01930 0.00160 0.00000 -0.03400 -0.03401 2.98529 D15 -3.03860 0.00013 0.00000 -0.00088 -0.00091 -3.03950 D16 -0.01039 0.00099 0.00000 -0.01729 -0.01729 -0.02769 D17 2.94833 0.00024 0.00000 -0.06762 -0.06762 2.88071 D18 -1.99477 0.00294 0.00000 0.02181 0.02179 -1.97298 D19 -0.09555 0.00158 0.00000 -0.01865 -0.01868 -0.11422 D20 -0.30802 0.00099 0.00000 -0.08453 -0.08450 -0.39253 D21 1.03206 0.00368 0.00000 0.00490 0.00491 1.03697 D22 2.93129 0.00233 0.00000 -0.03556 -0.03556 2.89573 D23 -0.00872 -0.00022 0.00000 0.00929 0.00927 0.00055 D24 3.13483 0.00007 0.00000 0.00876 0.00875 -3.13961 D25 -3.03853 -0.00123 0.00000 0.02574 0.02574 -3.01278 D26 0.10502 -0.00094 0.00000 0.02521 0.02522 0.13024 D27 -3.07226 -0.00046 0.00000 0.01572 0.01577 -3.05650 D28 0.41887 -0.00043 0.00000 0.06947 0.06940 0.48827 D29 -0.04734 0.00049 0.00000 -0.00109 -0.00101 -0.04835 D30 -2.83939 0.00052 0.00000 0.05267 0.05262 -2.78677 D31 0.01338 -0.00029 0.00000 0.00160 0.00161 0.01499 D32 -3.13295 0.00008 0.00000 0.00082 0.00084 -3.13211 D33 -3.13026 -0.00059 0.00000 0.00216 0.00216 -3.12810 D34 0.00660 -0.00023 0.00000 0.00139 0.00139 0.00799 D35 -0.69853 0.00023 0.00000 -0.00078 -0.00109 -0.69961 D36 -2.88417 -0.00012 0.00000 0.00959 0.00963 -2.87454 D37 2.35159 0.00017 0.00000 -0.00276 -0.00311 2.34848 D38 1.79767 -0.00020 0.00000 -0.01578 -0.01542 1.78225 Item Value Threshold Converged? Maximum Force 0.006606 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.092717 0.001800 NO RMS Displacement 0.030685 0.001200 NO Predicted change in Energy= 3.571256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393936 -0.176623 -0.004184 2 6 0 1.222046 0.862963 0.253155 3 6 0 2.392008 0.715889 1.112832 4 6 0 2.682914 -0.606136 1.657844 5 6 0 1.760091 -1.689801 1.331785 6 6 0 0.671878 -1.484564 0.552264 7 1 0 4.015943 1.800880 2.060169 8 1 0 -0.487611 -0.067211 -0.632023 9 1 0 1.036860 1.852637 -0.165360 10 6 0 3.270116 1.754124 1.274058 11 6 0 3.857938 -0.867910 2.322806 12 1 0 1.984379 -2.672837 1.744722 13 1 0 -0.020940 -2.292632 0.316856 14 1 0 4.103450 -1.868267 2.656778 15 16 0 5.234305 -0.515262 0.496543 16 8 0 5.006466 -1.628378 -0.365934 17 8 0 4.907228 0.889775 0.322348 18 1 0 4.408526 -0.105603 2.861794 19 1 0 3.191937 2.670054 0.700864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353783 0.000000 3 C 2.456949 1.459276 0.000000 4 C 2.861160 2.503105 1.459251 0.000000 5 C 2.437396 2.823037 2.496920 1.460222 0.000000 6 C 1.448308 2.429616 2.848698 2.457276 1.354246 7 H 4.614218 3.457000 2.170672 2.780748 4.219511 8 H 1.087786 2.138151 3.456873 3.947931 3.397279 9 H 2.134766 1.090369 2.182291 3.475504 3.913231 10 C 3.692438 2.455809 1.369306 2.462301 3.760869 11 C 4.229902 3.771909 2.474148 1.375275 2.461420 12 H 3.437916 3.912519 3.471155 2.183290 1.089579 13 H 2.180065 3.392175 3.937906 3.457361 2.136716 14 H 4.868559 4.641067 3.462753 2.146804 2.697923 15 S 4.877968 4.249348 3.158195 2.804723 3.761294 16 O 4.849112 4.572951 3.810214 3.246467 3.664011 17 O 4.649046 3.685929 2.642240 2.994807 4.192571 18 H 4.933133 4.230457 2.792859 2.162814 3.444535 19 H 4.053328 2.710441 2.151363 3.450845 4.632125 6 7 8 9 10 6 C 0.000000 7 H 4.924499 0.000000 8 H 2.180789 5.569530 0.000000 9 H 3.432944 3.718950 2.495516 0.000000 10 C 4.214372 1.084627 4.590307 2.658770 0.000000 11 C 3.696763 2.686334 5.315631 4.642287 2.884523 12 H 2.134621 4.923506 4.306848 5.002612 4.633857 13 H 1.090132 6.007696 2.463870 4.305198 5.303162 14 H 4.043747 3.718365 5.927719 5.586909 3.965864 15 S 4.664589 3.048581 5.849336 4.864525 3.100432 16 O 4.433105 4.315892 5.717773 5.283509 4.140750 17 O 4.860919 2.155116 5.561558 4.018048 2.081583 18 H 4.604128 2.105090 6.015014 4.936243 2.697308 19 H 4.861443 1.811673 4.775801 2.462289 1.083324 11 12 13 14 15 11 C 0.000000 12 H 2.664989 0.000000 13 H 4.593404 2.490916 0.000000 14 H 1.082832 2.443284 4.760873 0.000000 15 S 2.313867 4.095742 5.550579 2.788560 0.000000 16 O 3.021051 3.831289 5.116859 3.163822 1.426466 17 O 2.862219 4.822696 5.866395 3.701677 1.453083 18 H 1.083867 3.703381 5.556975 1.800579 2.538532 19 H 3.948600 5.576228 5.924381 5.025217 3.789360 16 17 18 19 16 O 0.000000 17 O 2.612408 0.000000 18 H 3.618647 2.772773 0.000000 19 H 4.786136 2.500978 3.722094 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 -2.774789 0.160872 -0.765367 2 6 0 -1.925296 1.179660 -0.494885 3 6 0 -0.755168 0.995751 0.357444 4 6 0 -0.488368 -0.340343 0.880020 5 6 0 -1.433692 -1.400225 0.540517 6 6 0 -2.520627 -1.161070 -0.231077 7 1 0 0.893544 2.033149 1.315238 8 1 0 -3.656412 0.297720 -1.387695 9 1 0 -2.092483 2.179393 -0.896739 10 6 0 0.143916 2.013748 0.531595 11 6 0 0.683802 -0.635886 1.535805 12 1 0 -1.227300 -2.394002 0.936738 13 1 0 -3.230193 -1.951435 -0.476491 14 1 0 0.910766 -1.646128 1.852705 15 16 0 2.059828 -0.281124 -0.290305 16 8 0 1.806699 -1.375524 -1.169521 17 8 0 1.759935 1.132706 -0.440636 18 1 0 1.251430 0.106656 2.084619 19 1 0 0.081659 2.940137 -0.026542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6613719 0.8134997 0.6913205 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 341.3298395679 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.010335 -0.002380 0.007521 Ang= -1.49 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) = -0.543932702163E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000126588 -0.000509927 0.000061345 2 6 0.000396779 0.000195836 0.000400796 3 6 -0.001230221 -0.001570839 -0.000159848 4 6 -0.001325508 0.000476148 -0.000915370 5 6 0.000367071 0.000184786 0.000270895 6 6 -0.000286176 0.000319614 -0.000258543 7 1 -0.000140942 0.000053953 0.000305061 8 1 0.000011190 -0.000004870 -0.000005853 9 1 -0.000000767 -0.000003709 0.000001107 10 6 0.002145772 0.000335320 -0.000678585 11 6 0.001459145 0.000112371 -0.000131162 12 1 0.000007990 0.000001179 -0.000010953 13 1 0.000006363 0.000002225 -0.000007893 14 1 -0.000002976 -0.000027233 0.000034804 15 16 -0.000045628 -0.001360264 0.000604530 16 8 -0.000034302 -0.000127773 -0.000057672 17 8 -0.000925996 0.001729820 0.000314166 18 1 -0.000096486 0.000009330 0.000183747 19 1 -0.000178720 0.000184034 0.000049428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145772 RMS 0.000617160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486400 RMS 0.000442855 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 --- -0.02952 0.00433 0.00576 0.00827 0.01043 Eigenvalues --- 0.01361 0.01792 0.01940 0.02259 0.02310 Eigenvalues --- 0.02594 0.02656 0.02837 0.03048 0.03137 Eigenvalues --- 0.03408 0.06030 0.07100 0.08188 0.08588 Eigenvalues --- 0.09529 0.10348 0.10830 0.10936 0.11144 Eigenvalues --- 0.11287 0.13520 0.14741 0.14899 0.16461 Eigenvalues --- 0.18681 0.23881 0.26100 0.26235 0.26522 Eigenvalues --- 0.26990 0.27305 0.27448 0.28016 0.28095 Eigenvalues --- 0.32349 0.39935 0.41495 0.44801 0.45915 Eigenvalues --- 0.49545 0.60537 0.64678 0.68997 0.71147 Eigenvalues --- 0.87311 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.72008 0.31006 -0.30691 -0.26049 0.24057 R14 A27 R20 R9 D14 1 -0.16894 -0.12562 0.12531 0.10423 -0.10051 RFO step: Lambda0=1.299529671D-04 Lambda=-5.05762665D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964784 RMS(Int)= 0.00004423 Iteration 2 RMS(Cart)= 0.00005812 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55828 0.00032 0.00000 -0.00051 -0.00051 2.55777 R2 2.73691 -0.00027 0.00000 0.00080 0.00080 2.73770 R3 2.05562 -0.00001 0.00000 0.00008 0.00008 2.05569 R4 2.75763 -0.00040 0.00000 0.00095 0.00095 2.75859 R5 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R6 2.75758 -0.00099 0.00000 0.00256 0.00256 2.76015 R7 2.58761 0.00121 0.00000 -0.00212 -0.00212 2.58549 R8 2.75942 -0.00031 0.00000 0.00090 0.00090 2.76032 R9 2.59889 0.00119 0.00000 -0.00244 -0.00244 2.59646 R10 2.55915 0.00029 0.00000 -0.00055 -0.00055 2.55860 R11 2.05901 0.00000 0.00000 0.00005 0.00005 2.05906 R12 2.06005 0.00000 0.00000 -0.00005 -0.00005 2.06000 R13 2.04965 0.00010 0.00000 -0.00028 -0.00026 2.04939 R14 4.07258 -0.00007 0.00000 0.01006 0.01004 4.08262 R15 3.93362 -0.00120 0.00000 0.05046 0.05046 3.98409 R16 2.04718 0.00014 0.00000 -0.00008 -0.00008 2.04710 R17 2.04626 0.00004 0.00000 -0.00030 -0.00030 2.04596 R18 2.04821 0.00005 0.00000 -0.00033 -0.00033 2.04789 R19 2.69563 0.00014 0.00000 -0.00142 -0.00142 2.69421 R20 2.74593 0.00149 0.00000 -0.00310 -0.00310 2.74283 A1 2.09794 -0.00007 0.00000 0.00041 0.00041 2.09835 A2 2.12728 0.00004 0.00000 0.00006 0.00006 2.12734 A3 2.05795 0.00003 0.00000 -0.00048 -0.00047 2.05747 A4 2.12353 -0.00014 0.00000 0.00034 0.00034 2.12387 A5 2.11782 0.00007 0.00000 0.00015 0.00015 2.11797 A6 2.04178 0.00007 0.00000 -0.00048 -0.00048 2.04130 A7 2.06140 0.00024 0.00000 -0.00071 -0.00072 2.06068 A8 2.10260 0.00079 0.00000 0.00056 0.00056 2.10316 A9 2.11192 -0.00104 0.00000 0.00082 0.00082 2.11274 A10 2.05212 0.00019 0.00000 -0.00008 -0.00009 2.05203 A11 2.12158 -0.00066 0.00000 0.00067 0.00067 2.12225 A12 2.10210 0.00045 0.00000 0.00012 0.00012 2.10222 A13 2.12221 -0.00013 0.00000 0.00018 0.00018 2.12238 A14 2.04299 0.00007 0.00000 -0.00037 -0.00036 2.04262 A15 2.11799 0.00007 0.00000 0.00019 0.00019 2.11818 A16 2.10857 -0.00008 0.00000 0.00005 0.00005 2.10862 A17 2.05385 0.00004 0.00000 -0.00032 -0.00032 2.05353 A18 2.12075 0.00004 0.00000 0.00027 0.00027 2.12102 A19 2.16396 0.00000 0.00000 0.00036 0.00034 2.16430 A20 1.70689 -0.00143 0.00000 -0.00264 -0.00266 1.70424 A21 2.13233 0.00013 0.00000 0.00062 0.00060 2.13293 A22 1.97867 -0.00013 0.00000 -0.00009 -0.00009 1.97858 A23 1.73749 0.00112 0.00000 0.01350 0.01349 1.75098 A24 2.11611 0.00000 0.00000 0.00223 0.00219 2.11830 A25 2.14193 -0.00006 0.00000 0.00154 0.00150 2.14343 A26 1.96189 0.00000 0.00000 0.00140 0.00137 1.96326 A27 2.27325 0.00007 0.00000 0.00486 0.00486 2.27811 A28 1.98800 -0.00071 0.00000 -0.00026 -0.00022 1.98779 A29 2.12202 -0.00097 0.00000 -0.00453 -0.00456 2.11746 D1 -0.02457 -0.00006 0.00000 0.00148 0.00148 -0.02308 D2 3.12922 -0.00002 0.00000 0.00024 0.00024 3.12946 D3 3.12481 -0.00003 0.00000 0.00136 0.00136 3.12617 D4 -0.00459 0.00000 0.00000 0.00012 0.00012 -0.00447 D5 -0.00311 -0.00004 0.00000 0.00196 0.00196 -0.00115 D6 -3.13940 0.00003 0.00000 0.00181 0.00181 -3.13760 D7 3.13101 -0.00006 0.00000 0.00208 0.00208 3.13309 D8 -0.00528 0.00001 0.00000 0.00192 0.00193 -0.00336 D9 0.03922 0.00014 0.00000 -0.00634 -0.00634 0.03289 D10 3.05291 -0.00009 0.00000 -0.00037 -0.00038 3.05254 D11 -3.11406 0.00010 0.00000 -0.00514 -0.00514 -3.11920 D12 -0.10037 -0.00013 0.00000 0.00082 0.00082 -0.09955 D13 -0.02653 -0.00011 0.00000 0.00763 0.00763 -0.01890 D14 2.98529 -0.00023 0.00000 0.01391 0.01391 2.99920 D15 -3.03950 -0.00002 0.00000 0.00166 0.00166 -3.03785 D16 -0.02769 -0.00014 0.00000 0.00793 0.00793 -0.01975 D17 2.88071 -0.00026 0.00000 0.01408 0.01407 2.89477 D18 -1.97298 -0.00062 0.00000 -0.00860 -0.00860 -1.98158 D19 -0.11422 -0.00020 0.00000 0.00631 0.00631 -0.10791 D20 -0.39253 -0.00039 0.00000 0.02010 0.02009 -0.37243 D21 1.03697 -0.00076 0.00000 -0.00258 -0.00257 1.03440 D22 2.89573 -0.00034 0.00000 0.01233 0.01234 2.90807 D23 0.00055 0.00001 0.00000 -0.00452 -0.00452 -0.00397 D24 -3.13961 -0.00004 0.00000 -0.00442 -0.00442 3.13916 D25 -3.01278 0.00022 0.00000 -0.01077 -0.01077 -3.02355 D26 0.13024 0.00017 0.00000 -0.01066 -0.01066 0.11958 D27 -3.05650 0.00005 0.00000 -0.00483 -0.00482 -3.06132 D28 0.48827 0.00025 0.00000 -0.02093 -0.02094 0.46733 D29 -0.04835 -0.00010 0.00000 0.00161 0.00162 -0.04673 D30 -2.78677 0.00010 0.00000 -0.01449 -0.01449 -2.80126 D31 0.01499 0.00006 0.00000 -0.00033 -0.00033 0.01466 D32 -3.13211 -0.00001 0.00000 -0.00017 -0.00017 -3.13228 D33 -3.12810 0.00011 0.00000 -0.00044 -0.00044 -3.12853 D34 0.00799 0.00004 0.00000 -0.00028 -0.00028 0.00771 D35 -0.69961 0.00010 0.00000 0.00484 0.00484 -0.69477 D36 -2.87454 0.00007 0.00000 0.00117 0.00115 -2.87339 D37 2.34848 -0.00006 0.00000 -0.00603 -0.00606 2.34241 D38 1.78225 0.00001 0.00000 -0.00253 -0.00250 1.77975 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.034093 0.001800 NO RMS Displacement 0.009641 0.001200 NO Predicted change in Energy= 3.995137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391071 -0.175304 -0.002177 2 6 0 1.216658 0.865489 0.256961 3 6 0 2.390671 0.718575 1.111987 4 6 0 2.682956 -0.604800 1.656617 5 6 0 1.762807 -1.690138 1.326453 6 6 0 0.673719 -1.485098 0.548613 7 1 0 4.022491 1.797576 2.050403 8 1 0 -0.492429 -0.066133 -0.627377 9 1 0 1.027625 1.856290 -0.157157 10 6 0 3.265753 1.757665 1.274600 11 6 0 3.852086 -0.863836 2.330318 12 1 0 1.990479 -2.674086 1.735417 13 1 0 -0.016832 -2.294146 0.310048 14 1 0 4.098402 -1.862465 2.668327 15 16 0 5.242184 -0.525879 0.492174 16 8 0 5.012264 -1.642149 -0.364412 17 8 0 4.925269 0.879495 0.315589 18 1 0 4.406146 -0.098285 2.860736 19 1 0 3.180149 2.678327 0.710199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353513 0.000000 3 C 2.457394 1.459781 0.000000 4 C 2.861609 2.504159 1.460607 0.000000 5 C 2.437548 2.823706 2.498420 1.460699 0.000000 6 C 1.448731 2.430041 2.849822 2.457566 1.353953 7 H 4.614385 3.458022 2.169724 2.778638 4.218343 8 H 1.087826 2.137978 3.457372 3.948400 3.397195 9 H 2.134618 1.090374 2.182434 3.476616 3.913916 10 C 3.691928 2.455679 1.368182 2.463094 3.761500 11 C 4.230040 3.772910 2.474689 1.373986 2.460814 12 H 3.438205 3.913211 3.472602 2.183502 1.089606 13 H 2.180220 3.392286 3.938992 3.457744 2.136590 14 H 4.870566 4.643368 3.464146 2.146804 2.699135 15 S 4.888823 4.265687 3.172374 2.812792 3.762656 16 O 4.861921 4.591402 3.824332 3.253663 3.663372 17 O 4.666105 3.709101 2.661641 3.004905 4.198336 18 H 4.931839 4.228633 2.790613 2.162369 3.446050 19 H 4.053351 2.710555 2.150660 3.452800 4.633801 6 7 8 9 10 6 C 0.000000 7 H 4.923982 0.000000 8 H 2.180898 5.570316 0.000000 9 H 3.433400 3.721019 2.495472 0.000000 10 C 4.214405 1.084488 4.589956 2.658735 0.000000 11 C 3.696276 2.681512 5.315929 4.643727 2.886277 12 H 2.134491 4.921794 4.306860 5.003322 4.634555 13 H 1.090106 6.007258 2.463534 4.305263 5.303103 14 H 4.045250 3.712613 5.929942 5.589470 3.967509 15 S 4.668421 3.051913 5.860934 4.884554 3.119782 16 O 4.436355 4.317718 5.731895 5.306541 4.158774 17 O 4.870450 2.160430 5.579862 4.045893 2.108288 18 H 4.604364 2.097170 6.013651 4.933806 2.694602 19 H 4.862346 1.811465 4.775877 2.461993 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.663925 0.000000 13 H 4.593016 2.491049 0.000000 14 H 1.082673 2.443848 4.762665 0.000000 15 S 2.329240 4.090726 5.551323 2.798275 0.000000 16 O 3.035350 3.821696 5.115838 3.175089 1.425715 17 O 2.872291 4.822535 5.873363 3.706404 1.451445 18 H 1.083695 3.706284 5.557926 1.801126 2.547917 19 H 3.952620 5.578057 5.925056 5.029538 3.816603 16 17 18 19 16 O 0.000000 17 O 2.613171 0.000000 18 H 3.626634 2.775485 0.000000 19 H 4.814348 2.537116 3.719873 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 -2.779589 0.146425 -0.767336 2 6 0 -1.938349 1.172329 -0.499321 3 6 0 -0.764541 0.999344 0.351096 4 6 0 -0.490201 -0.333833 0.880954 5 6 0 -1.426810 -1.402151 0.541688 6 6 0 -2.514673 -1.173100 -0.231151 7 1 0 0.885033 2.044555 1.296689 8 1 0 -3.662911 0.275022 -1.389083 9 1 0 -2.113965 2.170105 -0.902455 10 6 0 0.125932 2.023854 0.522447 11 6 0 0.676660 -0.616927 1.548884 12 1 0 -1.212473 -2.393580 0.939642 13 1 0 -3.217475 -1.969473 -0.476489 14 1 0 0.909256 -1.622552 1.875685 15 16 0 2.067095 -0.279679 -0.289135 16 8 0 1.818924 -1.383348 -1.156884 17 8 0 1.770205 1.131937 -0.450038 18 1 0 1.243056 0.134839 2.085948 19 1 0 0.052353 2.951596 -0.031967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566063 0.8099587 0.6882210 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 340.9916262505 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003350 0.000765 -0.001824 Ang= 0.45 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) = -0.541006710665E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.000023928 0.000107853 -0.000014768 2 6 -0.000087617 -0.000040620 -0.000088699 3 6 0.000264028 0.000324644 -0.000009365 4 6 0.000292969 -0.000108133 0.000196668 5 6 -0.000079921 -0.000042030 -0.000056415 6 6 0.000058998 -0.000069049 0.000055125 7 1 0.000044539 -0.000016239 -0.000060242 8 1 -0.000002607 0.000000623 0.000001510 9 1 0.000000009 0.000001324 0.000000023 10 6 -0.000494069 -0.000034088 0.000194331 11 6 -0.000321220 -0.000028782 0.000058190 12 1 -0.000000305 -0.000000615 0.000001391 13 1 -0.000001637 -0.000000503 0.000000823 14 1 0.000001598 0.000008250 -0.000008199 15 16 0.000004673 0.000282227 -0.000105252 16 8 0.000010968 0.000028349 0.000015480 17 8 0.000200496 -0.000370717 -0.000109580 18 1 0.000034756 -0.000005281 -0.000062810 19 1 0.000050413 -0.000037212 -0.000008212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494069 RMS 0.000135777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308224 RMS 0.000090583 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 --- -0.03807 0.00430 0.00624 0.00829 0.01043 Eigenvalues --- 0.01356 0.01792 0.01944 0.02259 0.02311 Eigenvalues --- 0.02594 0.02686 0.02861 0.03049 0.03187 Eigenvalues --- 0.03412 0.06049 0.07105 0.08201 0.08593 Eigenvalues --- 0.09531 0.10349 0.10831 0.10936 0.11144 Eigenvalues --- 0.11287 0.13527 0.14741 0.14901 0.16463 Eigenvalues --- 0.18683 0.23887 0.26105 0.26236 0.26524 Eigenvalues --- 0.26994 0.27308 0.27448 0.28016 0.28096 Eigenvalues --- 0.32413 0.39936 0.41495 0.44802 0.45923 Eigenvalues --- 0.49544 0.60533 0.64678 0.68997 0.71146 Eigenvalues --- 0.87303 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.71545 0.31023 -0.30489 -0.25693 0.24191 R14 R20 A27 R9 D14 1 -0.16472 0.13494 -0.12643 0.11274 -0.10281 RFO step: Lambda0=5.480546380D-06 Lambda=-2.08943078D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179847 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55777 -0.00006 0.00000 0.00012 0.00012 2.55789 R2 2.73770 0.00006 0.00000 -0.00016 -0.00016 2.73754 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75859 0.00009 0.00000 -0.00023 -0.00023 2.75836 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.76015 0.00023 0.00000 -0.00048 -0.00048 2.75966 R7 2.58549 -0.00024 0.00000 0.00046 0.00046 2.58595 R8 2.76032 0.00007 0.00000 -0.00020 -0.00020 2.76012 R9 2.59646 -0.00024 0.00000 0.00052 0.00052 2.59698 R10 2.55860 -0.00006 0.00000 0.00013 0.00013 2.55873 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R13 2.04939 -0.00001 0.00000 0.00009 0.00009 2.04948 R14 4.08262 0.00003 0.00000 -0.00067 -0.00067 4.08195 R15 3.98409 0.00026 0.00000 -0.00951 -0.00951 3.97458 R16 2.04710 -0.00003 0.00000 0.00000 0.00000 2.04710 R17 2.04596 -0.00001 0.00000 0.00006 0.00006 2.04601 R18 2.04789 -0.00002 0.00000 0.00005 0.00005 2.04793 R19 2.69421 -0.00003 0.00000 0.00028 0.00028 2.69449 R20 2.74283 -0.00031 0.00000 0.00067 0.00067 2.74350 A1 2.09835 0.00002 0.00000 -0.00007 -0.00007 2.09828 A2 2.12734 -0.00001 0.00000 -0.00002 -0.00002 2.12732 A3 2.05747 -0.00001 0.00000 0.00009 0.00009 2.05756 A4 2.12387 0.00003 0.00000 -0.00010 -0.00010 2.12377 A5 2.11797 -0.00001 0.00000 -0.00001 -0.00001 2.11796 A6 2.04130 -0.00002 0.00000 0.00011 0.00011 2.04140 A7 2.06068 -0.00005 0.00000 0.00018 0.00018 2.06086 A8 2.10316 -0.00016 0.00000 0.00004 0.00004 2.10320 A9 2.11274 0.00021 0.00000 -0.00031 -0.00031 2.11243 A10 2.05203 -0.00004 0.00000 0.00002 0.00002 2.05205 A11 2.12225 0.00015 0.00000 -0.00016 -0.00016 2.12208 A12 2.10222 -0.00010 0.00000 0.00003 0.00003 2.10225 A13 2.12238 0.00003 0.00000 -0.00006 -0.00006 2.12233 A14 2.04262 -0.00001 0.00000 0.00008 0.00008 2.04271 A15 2.11818 -0.00001 0.00000 -0.00003 -0.00003 2.11815 A16 2.10862 0.00002 0.00000 0.00001 0.00001 2.10862 A17 2.05353 -0.00001 0.00000 0.00006 0.00006 2.05359 A18 2.12102 -0.00001 0.00000 -0.00006 -0.00006 2.12096 A19 2.16430 0.00000 0.00000 -0.00014 -0.00014 2.16416 A20 1.70424 0.00027 0.00000 -0.00010 -0.00010 1.70414 A21 2.13293 -0.00002 0.00000 0.00001 0.00001 2.13294 A22 1.97858 0.00002 0.00000 0.00000 0.00000 1.97858 A23 1.75098 -0.00022 0.00000 -0.00270 -0.00270 1.74828 A24 2.11830 0.00000 0.00000 -0.00042 -0.00042 2.11788 A25 2.14343 0.00002 0.00000 -0.00022 -0.00022 2.14321 A26 1.96326 0.00000 0.00000 -0.00024 -0.00024 1.96301 A27 2.27811 -0.00001 0.00000 -0.00090 -0.00090 2.27721 A28 1.98779 0.00012 0.00000 -0.00100 -0.00100 1.98679 A29 2.11746 0.00018 0.00000 0.00069 0.00069 2.11815 D1 -0.02308 0.00001 0.00000 -0.00026 -0.00026 -0.02334 D2 3.12946 0.00001 0.00000 -0.00005 -0.00005 3.12941 D3 3.12617 0.00001 0.00000 -0.00024 -0.00024 3.12593 D4 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00450 D5 -0.00115 0.00001 0.00000 -0.00038 -0.00038 -0.00152 D6 -3.13760 -0.00001 0.00000 -0.00033 -0.00033 -3.13793 D7 3.13309 0.00001 0.00000 -0.00040 -0.00040 3.13269 D8 -0.00336 0.00000 0.00000 -0.00035 -0.00035 -0.00371 D9 0.03289 -0.00003 0.00000 0.00117 0.00117 0.03406 D10 3.05254 0.00002 0.00000 0.00029 0.00029 3.05283 D11 -3.11920 -0.00002 0.00000 0.00097 0.00097 -3.11823 D12 -0.09955 0.00003 0.00000 0.00009 0.00009 -0.09946 D13 -0.01890 0.00002 0.00000 -0.00143 -0.00143 -0.02032 D14 2.99920 0.00005 0.00000 -0.00255 -0.00255 2.99665 D15 -3.03785 0.00000 0.00000 -0.00057 -0.00057 -3.03842 D16 -0.01975 0.00002 0.00000 -0.00169 -0.00169 -0.02144 D17 2.89477 0.00007 0.00000 -0.00240 -0.00240 2.89237 D18 -1.98158 0.00012 0.00000 0.00221 0.00221 -1.97937 D19 -0.10791 0.00003 0.00000 -0.00117 -0.00117 -0.10909 D20 -0.37243 0.00010 0.00000 -0.00327 -0.00327 -0.37570 D21 1.03440 0.00016 0.00000 0.00134 0.00134 1.03574 D22 2.90807 0.00006 0.00000 -0.00204 -0.00204 2.90602 D23 -0.00397 0.00000 0.00000 0.00085 0.00085 -0.00312 D24 3.13916 0.00001 0.00000 0.00079 0.00079 3.13995 D25 -3.02355 -0.00004 0.00000 0.00197 0.00197 -3.02158 D26 0.11958 -0.00004 0.00000 0.00190 0.00191 0.12148 D27 -3.06132 -0.00001 0.00000 0.00076 0.00076 -3.06056 D28 0.46733 -0.00008 0.00000 0.00365 0.00365 0.47099 D29 -0.04673 0.00002 0.00000 -0.00039 -0.00039 -0.04712 D30 -2.80126 -0.00004 0.00000 0.00250 0.00250 -2.79876 D31 0.01466 -0.00001 0.00000 0.00006 0.00006 0.01472 D32 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D33 -3.12853 -0.00002 0.00000 0.00013 0.00013 -3.12841 D34 0.00771 -0.00001 0.00000 0.00008 0.00008 0.00779 D35 -0.69477 -0.00004 0.00000 -0.00295 -0.00295 -0.69773 D36 -2.87339 -0.00003 0.00000 -0.00215 -0.00215 -2.87553 D37 2.34241 0.00001 0.00000 0.00236 0.00235 2.34477 D38 1.77975 0.00000 0.00000 0.00220 0.00220 1.78195 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.008340 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy= 1.695945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391609 -0.175501 -0.002592 2 6 0 1.217652 0.865093 0.256221 3 6 0 2.390902 0.718108 1.112075 4 6 0 2.682979 -0.605014 1.656746 5 6 0 1.762356 -1.690044 1.327362 6 6 0 0.673409 -1.484950 0.549224 7 1 0 4.021337 1.797814 2.052517 8 1 0 -0.491534 -0.066288 -0.628275 9 1 0 1.029327 1.855693 -0.158695 10 6 0 3.266548 1.757032 1.274797 11 6 0 3.853259 -0.864478 2.328847 12 1 0 1.989437 -2.673840 1.737008 13 1 0 -0.017551 -2.293825 0.311231 14 1 0 4.099437 -1.863395 2.666201 15 16 0 5.240462 -0.523790 0.493021 16 8 0 5.011787 -1.640319 -0.363810 17 8 0 4.920856 0.881242 0.315657 18 1 0 4.406754 -0.099471 2.860691 19 1 0 3.182444 2.677031 0.709092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457274 1.459660 0.000000 4 C 2.861513 2.503970 1.460352 0.000000 5 C 2.437533 2.823609 2.498123 1.460593 0.000000 6 C 1.448644 2.429970 2.849571 2.457492 1.354020 7 H 4.614366 3.457933 2.169911 2.778744 4.218294 8 H 1.087818 2.138018 3.457244 3.948301 3.397223 9 H 2.134667 1.090372 2.182394 3.476416 3.913815 10 C 3.692110 2.455814 1.368428 2.462864 3.761341 11 C 4.230049 3.772746 2.474591 1.374262 2.460977 12 H 3.438162 3.913110 3.472324 2.183457 1.089601 13 H 2.180182 3.392273 3.938749 3.457652 2.136620 14 H 4.870260 4.642988 3.463894 2.146830 2.698979 15 S 4.886544 4.262401 3.169468 2.810974 3.762113 16 O 4.860269 4.588789 3.822231 3.252361 3.663514 17 O 4.661766 3.703716 2.657359 3.002594 4.196568 18 H 4.932094 4.228950 2.791012 2.162511 3.445846 19 H 4.053664 2.710834 2.150887 3.452439 4.633601 6 7 8 9 10 6 C 0.000000 7 H 4.923927 0.000000 8 H 2.180871 5.570236 0.000000 9 H 3.433326 3.720878 2.495503 0.000000 10 C 4.214412 1.084537 4.590136 2.658907 0.000000 11 C 3.696416 2.681866 5.315910 4.643467 2.885752 12 H 2.134530 4.921774 4.306868 5.003216 4.634358 13 H 1.090112 6.007180 2.463586 4.305263 5.303132 14 H 4.045057 3.713107 5.929602 5.589028 3.967014 15 S 4.667436 3.050925 5.858531 4.880607 3.116032 16 O 4.436135 4.317451 5.730101 5.303221 4.156066 17 O 4.867672 2.160074 5.575194 4.039624 2.103258 18 H 4.604378 2.097948 6.013918 4.934204 2.694761 19 H 4.862397 1.811507 4.776239 2.462430 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593145 2.491034 0.000000 14 H 1.082704 2.443834 4.762431 0.000000 15 S 2.326082 4.091379 5.550925 2.796282 0.000000 16 O 3.032246 3.823114 5.116345 3.172241 1.425864 17 O 2.870581 4.822040 5.871025 3.705782 1.451799 18 H 1.083720 3.705868 5.557824 1.801026 2.545777 19 H 3.951694 5.577787 5.925173 5.028581 3.811480 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 3.624594 2.775482 0.000000 19 H 4.810106 2.530163 3.719850 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 -2.778656 0.148762 -0.766948 2 6 0 -1.936069 1.173501 -0.498386 3 6 0 -0.762913 0.998582 0.352329 4 6 0 -0.489687 -0.335137 0.880692 5 6 0 -1.427712 -1.402031 0.541317 6 6 0 -2.515476 -1.171213 -0.231251 7 1 0 0.886400 2.042145 1.300621 8 1 0 -3.661700 0.278786 -1.388781 9 1 0 -2.110304 2.171654 -0.901179 10 6 0 0.128986 2.022016 0.524644 11 6 0 0.678282 -0.620317 1.546364 12 1 0 -1.214636 -2.393912 0.938809 13 1 0 -3.219389 -1.966585 -0.476680 14 1 0 0.910028 -1.626763 1.871338 15 16 0 2.065604 -0.279420 -0.289334 16 8 0 1.817541 -1.382216 -1.158468 17 8 0 1.767094 1.132316 -0.449382 18 1 0 1.244864 0.129857 2.085505 19 1 0 0.057472 2.949753 -0.030049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574575 0.8107167 0.6888323 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 341.0586380243 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000602 -0.000148 0.000246 Ang= -0.08 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) = -0.540825323679E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.000001126 0.000004401 -0.000000760 2 6 -0.000003817 -0.000001229 -0.000004345 3 6 0.000010813 0.000012263 0.000006003 4 6 0.000010499 -0.000004554 0.000008494 5 6 -0.000002981 -0.000001622 -0.000002645 6 6 0.000002353 -0.000002835 0.000002144 7 1 0.000002741 -0.000002691 -0.000006370 8 1 -0.000000142 0.000000017 0.000000068 9 1 -0.000000029 0.000000082 0.000000041 10 6 -0.000023751 0.000000406 0.000003955 11 6 -0.000013061 -0.000001576 0.000003500 12 1 -0.000000033 -0.000000045 0.000000065 13 1 -0.000000118 -0.000000012 0.000000077 14 1 -0.000000216 0.000000208 -0.000000007 15 16 -0.000001056 0.000009071 -0.000010043 16 8 0.000000381 0.000000622 0.000000351 17 8 0.000014730 -0.000010305 0.000002568 18 1 0.000001229 0.000000159 -0.000002110 19 1 0.000001329 -0.000002358 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023751 RMS 0.000005847 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 0.000021866 RMS 0.000005066 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 --- -0.03549 0.00439 0.00644 0.00830 0.01043 Eigenvalues --- 0.01338 0.01793 0.01944 0.02260 0.02310 Eigenvalues --- 0.02594 0.02695 0.02865 0.03049 0.03200 Eigenvalues --- 0.03403 0.06066 0.07102 0.08200 0.08592 Eigenvalues --- 0.09531 0.10350 0.10831 0.10936 0.11144 Eigenvalues --- 0.11287 0.13527 0.14741 0.14902 0.16462 Eigenvalues --- 0.18684 0.23885 0.26103 0.26235 0.26522 Eigenvalues --- 0.26995 0.27308 0.27446 0.28016 0.28095 Eigenvalues --- 0.32472 0.39937 0.41496 0.44804 0.45956 Eigenvalues --- 0.49540 0.60519 0.64678 0.68997 0.71146 Eigenvalues --- 0.87280 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.71627 0.31196 -0.30187 -0.25192 0.24174 R14 R20 A27 R9 D14 1 -0.17761 0.13159 -0.12520 0.10966 -0.10699 RFO step: Lambda0=1.538777278D-08 Lambda=-1.54414296D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022297 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00003 -0.00003 2.75963 R7 2.58595 -0.00001 0.00000 0.00002 0.00002 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59698 -0.00001 0.00000 0.00003 0.00003 2.59701 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08195 0.00000 0.00000 -0.00052 -0.00052 4.08143 R15 3.97458 0.00002 0.00000 -0.00043 -0.00043 3.97415 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R19 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 R20 2.74350 -0.00001 0.00000 0.00004 0.00004 2.74355 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A8 2.10320 -0.00001 0.00000 -0.00003 -0.00003 2.10317 A9 2.11243 0.00001 0.00000 0.00002 0.00002 2.11245 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16415 A20 1.70414 0.00002 0.00000 0.00019 0.00019 1.70433 A21 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13292 A22 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A23 1.74828 -0.00002 0.00000 -0.00010 -0.00010 1.74819 A24 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A25 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A26 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A27 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 A28 1.98679 0.00001 0.00000 0.00027 0.00027 1.98706 A29 2.11815 0.00001 0.00000 0.00001 0.00001 2.11816 D1 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02335 D2 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D3 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D4 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D5 -0.00152 0.00000 0.00000 -0.00003 -0.00003 -0.00156 D6 -3.13793 0.00000 0.00000 -0.00003 -0.00003 -3.13796 D7 3.13269 0.00000 0.00000 -0.00003 -0.00003 3.13266 D8 -0.00371 0.00000 0.00000 -0.00003 -0.00003 -0.00374 D9 0.03406 0.00000 0.00000 0.00009 0.00009 0.03415 D10 3.05283 0.00000 0.00000 0.00003 0.00003 3.05286 D11 -3.11823 0.00000 0.00000 0.00007 0.00007 -3.11816 D12 -0.09946 0.00000 0.00000 0.00001 0.00001 -0.09945 D13 -0.02032 0.00000 0.00000 -0.00012 -0.00012 -0.02045 D14 2.99665 0.00000 0.00000 -0.00020 -0.00020 2.99646 D15 -3.03842 0.00000 0.00000 -0.00005 -0.00005 -3.03847 D16 -0.02144 0.00000 0.00000 -0.00013 -0.00013 -0.02157 D17 2.89237 0.00000 0.00000 -0.00013 -0.00013 2.89224 D18 -1.97937 0.00001 0.00000 -0.00009 -0.00009 -1.97946 D19 -0.10909 0.00000 0.00000 -0.00008 -0.00008 -0.10917 D20 -0.37570 0.00000 0.00000 -0.00020 -0.00020 -0.37590 D21 1.03574 0.00001 0.00000 -0.00016 -0.00016 1.03558 D22 2.90602 0.00001 0.00000 -0.00015 -0.00015 2.90587 D23 -0.00312 0.00000 0.00000 0.00008 0.00008 -0.00303 D24 3.13995 0.00000 0.00000 0.00008 0.00008 3.14003 D25 -3.02158 0.00000 0.00000 0.00016 0.00016 -3.02142 D26 0.12148 0.00000 0.00000 0.00015 0.00015 0.12164 D27 -3.06056 0.00000 0.00000 0.00005 0.00005 -3.06051 D28 0.47099 0.00000 0.00000 0.00021 0.00021 0.47120 D29 -0.04712 0.00000 0.00000 -0.00003 -0.00003 -0.04715 D30 -2.79876 0.00000 0.00000 0.00014 0.00014 -2.79863 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12841 D34 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D35 -0.69773 0.00001 0.00000 0.00066 0.00066 -0.69706 D36 -2.87553 0.00000 0.00000 0.00064 0.00064 -2.87489 D37 2.34477 0.00000 0.00000 -0.00039 -0.00039 2.34438 D38 1.78195 0.00000 0.00000 -0.00058 -0.00058 1.78137 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.682619D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,17) 2.1601 -DE/DX = 0.0 ! ! R15 R(10,17) 2.1033 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2224 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3502 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5045 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5865 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.45 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0385 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.361 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5223 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9975 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6398 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.2083 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3644 -DE/DX = 0.0 ! ! A23 A(17,10,19) 100.1692 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3457 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7968 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4724 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4746 -DE/DX = 0.0 ! ! A28 A(7,17,15) 113.8346 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.3608 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3374 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3023 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1027 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2576 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0874 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7899 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4898 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9514 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9144 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6615 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6985 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1645 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6956 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0885 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2284 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7208 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -113.4097 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2502 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5262 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 59.3433 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.5028 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1786 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9057 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1237 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9605 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.357 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9855 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.6996 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3572 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2444 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4464 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -39.9767 -DE/DX = 0.0 ! ! D36 D(19,10,17,15) -164.756 -DE/DX = 0.0 ! ! D37 D(16,15,17,7) 134.3453 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 102.0981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391609 -0.175501 -0.002592 2 6 0 1.217652 0.865093 0.256221 3 6 0 2.390902 0.718108 1.112075 4 6 0 2.682979 -0.605014 1.656746 5 6 0 1.762356 -1.690044 1.327362 6 6 0 0.673409 -1.484950 0.549224 7 1 0 4.021337 1.797814 2.052517 8 1 0 -0.491534 -0.066288 -0.628275 9 1 0 1.029327 1.855693 -0.158695 10 6 0 3.266548 1.757032 1.274797 11 6 0 3.853259 -0.864478 2.328847 12 1 0 1.989437 -2.673840 1.737008 13 1 0 -0.017551 -2.293825 0.311231 14 1 0 4.099437 -1.863395 2.666201 15 16 0 5.240462 -0.523790 0.493021 16 8 0 5.011787 -1.640319 -0.363810 17 8 0 4.920856 0.881242 0.315657 18 1 0 4.406754 -0.099471 2.860691 19 1 0 3.182444 2.677031 0.709092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457274 1.459660 0.000000 4 C 2.861513 2.503970 1.460352 0.000000 5 C 2.437533 2.823609 2.498123 1.460593 0.000000 6 C 1.448644 2.429970 2.849571 2.457492 1.354020 7 H 4.614366 3.457933 2.169911 2.778744 4.218294 8 H 1.087818 2.138018 3.457244 3.948301 3.397223 9 H 2.134667 1.090372 2.182394 3.476416 3.913815 10 C 3.692110 2.455814 1.368428 2.462864 3.761341 11 C 4.230049 3.772746 2.474591 1.374262 2.460977 12 H 3.438162 3.913110 3.472324 2.183457 1.089601 13 H 2.180182 3.392273 3.938749 3.457652 2.136620 14 H 4.870260 4.642988 3.463894 2.146830 2.698979 15 S 4.886544 4.262401 3.169468 2.810974 3.762113 16 O 4.860269 4.588789 3.822231 3.252361 3.663514 17 O 4.661766 3.703716 2.657359 3.002594 4.196568 18 H 4.932094 4.228950 2.791012 2.162511 3.445846 19 H 4.053664 2.710834 2.150887 3.452439 4.633601 6 7 8 9 10 6 C 0.000000 7 H 4.923927 0.000000 8 H 2.180871 5.570236 0.000000 9 H 3.433326 3.720878 2.495503 0.000000 10 C 4.214412 1.084537 4.590136 2.658907 0.000000 11 C 3.696416 2.681866 5.315910 4.643467 2.885752 12 H 2.134530 4.921774 4.306868 5.003216 4.634358 13 H 1.090112 6.007180 2.463586 4.305263 5.303132 14 H 4.045057 3.713107 5.929602 5.589028 3.967014 15 S 4.667436 3.050925 5.858531 4.880607 3.116032 16 O 4.436135 4.317451 5.730101 5.303221 4.156066 17 O 4.867672 2.160074 5.575194 4.039624 2.103258 18 H 4.604378 2.097948 6.013918 4.934204 2.694761 19 H 4.862397 1.811507 4.776239 2.462430 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593145 2.491034 0.000000 14 H 1.082704 2.443834 4.762431 0.000000 15 S 2.326082 4.091379 5.550925 2.796282 0.000000 16 O 3.032246 3.823114 5.116345 3.172241 1.425864 17 O 2.870581 4.822040 5.871025 3.705782 1.451799 18 H 1.083720 3.705868 5.557824 1.801026 2.545777 19 H 3.951694 5.577787 5.925173 5.028581 3.811480 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 3.624594 2.775482 0.000000 19 H 4.810106 2.530163 3.719850 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 -2.778656 0.148762 -0.766948 2 6 0 -1.936069 1.173501 -0.498386 3 6 0 -0.762913 0.998582 0.352329 4 6 0 -0.489687 -0.335137 0.880692 5 6 0 -1.427712 -1.402031 0.541317 6 6 0 -2.515476 -1.171213 -0.231251 7 1 0 0.886400 2.042145 1.300621 8 1 0 -3.661700 0.278786 -1.388781 9 1 0 -2.110304 2.171654 -0.901179 10 6 0 0.128986 2.022016 0.524644 11 6 0 0.678282 -0.620317 1.546364 12 1 0 -1.214636 -2.393912 0.938809 13 1 0 -3.219389 -1.966585 -0.476680 14 1 0 0.910028 -1.626763 1.871338 15 16 0 2.065604 -0.279420 -0.289334 16 8 0 1.817541 -1.382216 -1.158468 17 8 0 1.767094 1.132316 -0.449382 18 1 0 1.244864 0.129857 2.085505 19 1 0 0.057472 2.949753 -0.030049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574575 0.8107167 0.6888323 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 1 1 C 1S 0.01503 0.27691 -0.16405 0.36627 0.17671 2 1PX 0.00850 0.09259 -0.04631 0.03903 0.04927 3 1PY -0.00031 -0.00293 0.00635 -0.04768 0.13500 4 1PZ 0.00493 0.06167 -0.03271 0.03947 -0.00471 5 2 C 1S 0.02352 0.30721 -0.15151 0.14492 0.38240 6 1PX 0.01036 0.03229 0.00476 -0.13179 0.03106 7 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 8 1PZ 0.00673 0.04646 -0.01385 -0.05438 0.01746 9 3 C 1S 0.06813 0.38379 -0.10980 -0.27888 0.29212 10 1PX 0.02352 -0.01061 0.04868 -0.16611 -0.03751 11 1PY -0.01770 -0.05939 0.03624 -0.04587 0.19154 12 1PZ 0.00482 -0.00585 0.01387 -0.08310 -0.08853 13 4 C 1S 0.09719 0.38044 -0.12687 -0.27202 -0.30993 14 1PX 0.03424 -0.03684 0.04712 -0.15042 -0.04023 15 1PY 0.00677 0.03570 0.01150 -0.08262 0.18564 16 1PZ -0.00916 -0.04391 0.02570 -0.06014 -0.06059 17 5 C 1S 0.03677 0.30296 -0.16236 0.14999 -0.36710 18 1PX 0.01453 -0.00726 0.01903 -0.15423 -0.03999 19 1PY 0.01569 0.10459 -0.04557 -0.00653 -0.01963 20 1PZ 0.00064 -0.03299 0.02463 -0.09605 -0.01960 21 6 C 1S 0.01743 0.28016 -0.16938 0.37492 -0.15803 22 1PX 0.00948 0.07612 -0.03873 0.01534 -0.08771 23 1PY 0.00541 0.07248 -0.03902 0.06649 0.07888 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 25 7 H 1S 0.02619 0.08192 0.01760 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04975 0.13848 0.07086 27 9 H 1S 0.00663 0.09596 -0.04542 0.03483 0.17745 28 10 C 1S 0.04403 0.20567 -0.00371 -0.33843 0.31400 29 1PX 0.00053 -0.05321 0.03963 0.04408 -0.08910 30 1PY -0.02946 -0.08544 0.00449 0.08567 -0.03172 31 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 32 11 C 1S 0.09881 0.18263 -0.02674 -0.30874 -0.30683 33 1PX 0.00116 -0.08344 0.03500 0.07197 0.09601 34 1PY 0.01569 0.03644 0.01515 -0.05434 0.02755 35 1PZ -0.04584 -0.04855 0.01272 0.04143 0.04129 36 12 H 1S 0.01326 0.09188 -0.05034 0.03753 -0.16770 37 13 H 1S 0.00365 0.08043 -0.05200 0.14333 -0.06413 38 14 H 1S 0.03500 0.05693 -0.01694 -0.10554 -0.14017 39 15 S 1S 0.62513 -0.05895 0.05843 0.03919 -0.00586 40 1PX -0.12194 -0.02344 -0.01409 0.03443 0.01738 41 1PY 0.01072 0.16736 0.42122 0.08137 -0.00054 42 1PZ -0.18349 0.09975 0.09821 -0.05425 -0.04738 43 1D 0 -0.02561 -0.00852 -0.03369 -0.01124 -0.00119 44 1D+1 0.01120 -0.00765 -0.00699 0.00485 0.00459 45 1D-1 0.04959 -0.02978 -0.05372 -0.00611 0.00755 46 1D+2 -0.08191 0.00795 -0.02459 -0.01969 -0.00526 47 1D-2 -0.00392 -0.01390 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.47508 -0.28197 -0.47890 -0.02374 0.05895 49 1PX 0.02949 -0.02662 -0.03264 0.00838 0.00904 50 1PY 0.22487 -0.07531 -0.09057 0.00981 0.01408 51 1PZ 0.14900 -0.05981 -0.10114 -0.01354 -0.00150 52 17 O 1S 0.39513 0.16934 0.59362 0.15440 0.03063 53 1PX 0.02492 -0.01488 0.04293 0.05872 -0.02197 54 1PY -0.23577 -0.03177 -0.17855 -0.06505 0.01466 55 1PZ 0.00752 0.03344 0.04031 -0.03084 0.00264 56 18 H 1S 0.04544 0.07305 0.00799 -0.13948 -0.09542 57 19 H 1S 0.01077 0.06884 -0.00177 -0.11757 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 1 1 C 1S -0.26368 0.30219 0.10914 0.16768 -0.18834 2 1PX -0.03374 -0.11954 -0.06540 -0.05364 0.07110 3 1PY -0.20567 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0.05059 0.14544 0.10887 -0.12684 24 1PZ 0.09581 -0.12550 -0.13064 -0.02699 0.00519 25 7 H 1S 0.15462 0.19284 -0.06936 0.12477 -0.16430 26 8 H 1S -0.12727 0.19352 0.05822 0.12450 -0.15392 27 9 H 1S -0.12567 -0.06557 -0.24986 -0.04249 0.05752 28 10 C 1S 0.36728 0.27448 -0.15002 0.12084 -0.20912 29 1PX -0.01729 0.09131 -0.02564 0.14428 -0.10423 30 1PY -0.00274 0.05760 -0.17512 0.07435 -0.11822 31 1PZ -0.00294 0.05002 0.04925 0.02347 -0.07158 32 11 C 1S -0.33202 0.31787 -0.16512 -0.09024 0.23976 33 1PX 0.02960 0.09550 -0.07818 -0.16666 0.10618 34 1PY 0.00328 0.02341 0.14301 -0.01680 0.00503 35 1PZ 0.01045 0.05888 -0.08028 -0.02336 0.13810 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02465 -0.06669 37 13 H 1S 0.15051 0.18171 0.05569 -0.11078 0.16354 38 14 H 1S -0.14842 0.15591 -0.17933 -0.06039 0.15028 39 15 S 1S -0.04021 0.03297 -0.00700 -0.41636 -0.31011 40 1PX 0.01674 -0.03052 -0.00519 -0.01562 -0.02093 41 1PY 0.00275 -0.03430 0.01491 -0.00276 -0.00061 42 1PZ -0.05378 0.07896 -0.02599 -0.08775 -0.00340 43 1D 0 -0.00180 0.00709 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01272 -0.00116 46 1D+2 -0.00410 0.01050 0.00028 -0.00767 -0.00643 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.06566 -0.01846 -0.00123 0.40035 0.31363 49 1PX 0.00669 -0.00848 -0.00029 -0.03157 -0.03580 50 1PY 0.00565 -0.00714 0.00757 -0.14199 -0.15216 51 1PZ -0.01140 0.02218 -0.01050 -0.13649 -0.11183 52 17 O 1S 0.05729 -0.05196 -0.03145 0.41806 0.29726 53 1PX -0.03518 -0.04906 0.00428 -0.07437 -0.01838 54 1PY 0.03712 0.03393 -0.03240 0.25304 0.15717 55 1PZ 0.00895 0.05782 -0.01114 -0.02193 -0.04159 56 18 H 1S -0.13517 0.20957 -0.07442 -0.10493 0.18002 57 19 H 1S 0.16775 0.13581 -0.17390 0.08567 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 1 1 C 1S -0.03856 -0.03062 -0.19099 -0.01695 -0.01868 2 1PX 0.30359 0.01600 0.14050 -0.04017 -0.10121 3 1PY 0.00768 0.30612 -0.03164 0.03914 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44 1D+1 -0.01744 0.00050 -0.03384 -0.02076 0.01472 45 1D-1 0.01008 0.00270 0.02942 0.00882 0.02580 46 1D+2 -0.04063 0.00252 -0.05454 -0.01548 0.00852 47 1D-2 -0.00600 0.00169 0.00101 0.00288 0.00702 48 16 O 1S 0.20928 -0.04083 0.06802 0.02760 -0.06065 49 1PX -0.03595 0.02993 0.24990 0.14078 -0.10624 50 1PY -0.37228 0.03606 -0.27044 -0.14006 0.12728 51 1PZ 0.02265 0.05634 0.17396 0.10477 0.08062 52 17 O 1S -0.08592 0.05090 0.05634 0.05405 0.03581 53 1PX 0.12511 -0.02937 0.23430 0.11515 -0.12698 54 1PY -0.12755 0.06860 0.09130 0.10281 0.05866 55 1PZ 0.40024 -0.05094 0.28501 0.05730 0.02351 56 18 H 1S 0.07346 0.09707 -0.20729 0.17918 0.18915 57 19 H 1S 0.01235 -0.01762 -0.18748 0.29818 -0.17264 21 22 23 24 25 O O O O O Eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 1 1 C 1S 0.00549 0.02910 0.00090 0.01795 0.00650 2 1PX -0.19364 -0.25699 -0.15962 0.03886 0.02853 3 1PY 0.20732 -0.10014 0.07035 -0.25487 -0.03233 4 1PZ 0.22888 -0.15142 0.08844 0.17816 0.08669 5 2 C 1S -0.03335 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852578 Mulliken charges: 1 1 C -0.209020 2 C -0.079325 3 C -0.141781 4 C 0.191502 5 C -0.242991 6 C -0.058327 7 H 0.151138 8 H 0.153601 9 H 0.143524 10 C -0.101635 11 C -0.529555 12 H 0.161784 13 H 0.142550 14 H 0.173588 15 S 1.191500 16 O -0.621871 17 O -0.645424 18 H 0.173320 19 H 0.147422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055420 2 C 0.064199 3 C -0.141781 4 C 0.191502 5 C -0.081208 6 C 0.084223 10 C 0.196926 11 C -0.182647 15 S 1.191500 16 O -0.621871 17 O -0.645424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3973 Z= 2.4954 Tot= 2.8928 N-N= 3.410586380243D+02 E-N=-6.106975085978D+02 KE=-3.438845352832D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166878 -0.910234 2 O -1.097431 -1.073311 3 O -1.081552 -0.901497 4 O -1.015900 -1.014822 5 O -0.989764 -1.004419 6 O -0.902933 -0.910538 7 O -0.846318 -0.860949 8 O -0.773028 -0.778206 9 O -0.746377 -0.663224 10 O -0.713360 -0.678530 11 O -0.633001 -0.623535 12 O -0.610603 -0.581181 13 O -0.591271 -0.608809 14 O -0.564084 -0.456999 15 O -0.542221 -0.411819 16 O -0.534580 -0.438542 17 O -0.527146 -0.524050 18 O -0.517160 -0.439332 19 O -0.510287 -0.510988 20 O -0.496219 -0.483942 21 O -0.478668 -0.444162 22 O -0.454120 -0.442679 23 O -0.439597 -0.332733 24 O -0.433484 -0.429617 25 O -0.424433 -0.287701 26 O -0.399859 -0.381563 27 O -0.378288 -0.372106 28 O -0.341878 -0.293083 29 O -0.310624 -0.335654 30 V -0.035470 -0.293192 31 V -0.008133 -0.172436 32 V 0.022672 -0.138756 33 V 0.031844 -0.272282 34 V 0.045116 -0.197353 35 V 0.093211 -0.224295 36 V 0.104197 -0.046634 37 V 0.140921 -0.216704 38 V 0.143110 -0.210927 39 V 0.158653 -0.229720 40 V 0.169281 -0.198195 41 V 0.181691 -0.213865 42 V 0.187319 -0.207648 43 V 0.193706 -0.211955 44 V 0.206815 -0.223420 45 V 0.208171 -0.236789 46 V 0.212835 -0.253289 47 V 0.214353 -0.248323 48 V 0.214709 -0.242300 49 V 0.223195 -0.221081 50 V 0.224975 -0.220830 51 V 0.226756 -0.233527 52 V 0.233129 -0.242233 53 V 0.284586 -0.064563 54 V 0.294025 -0.120917 55 V 0.300064 -0.096014 56 V 0.305216 -0.103164 57 V 0.335994 -0.038830 Total kinetic energy from orbitals=-3.438845352832D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|PTH115|08-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,0.3916091678,-0.17550 09817,-0.0025919689|C,1.2176523814,0.8650927833,0.2562206267|C,2.39090 24867,0.7181083517,1.1120751962|C,2.6829787029,-0.6050135614,1.6567463 86|C,1.7623563355,-1.690044201,1.3273616829|C,0.6734086194,-1.48495008 65,0.5492238729|H,4.0213370987,1.7978144381,2.0525172948|H,-0.49153375 74,-0.0662876412,-0.6282750169|H,1.029327294,1.8556933262,-0.158694969 9|C,3.266547501,1.7570318585,1.274796579|C,3.8532589466,-0.8644776696, 2.3288468968|H,1.9894366443,-2.6738401801,1.7370079433|H,-0.0175509549 ,-2.2938254797,0.3112309682|H,4.0994374736,-1.8633948271,2.6662013141| S,5.2404616738,-0.5237898391,0.4930207376|O,5.0117868832,-1.640318836, -0.3638095701|O,4.9208560346,0.8812424867,0.315657161|H,4.4067535876,- 0.0994714497,2.860691248|H,3.1824441011,2.6770312786,0.7090916183||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8.652e-009|RMSF=5.8 47e-006|Dipole=-0.1819603,0.5584758,0.9748178|PG=C01 [X(C8H8O2S1)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:59:09 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3916091678,-0.1755009817,-0.0025919689 C,0,1.2176523814,0.8650927833,0.2562206267 C,0,2.3909024867,0.7181083517,1.1120751962 C,0,2.6829787029,-0.6050135614,1.656746386 C,0,1.7623563355,-1.690044201,1.3273616829 C,0,0.6734086194,-1.4849500865,0.5492238729 H,0,4.0213370987,1.7978144381,2.0525172948 H,0,-0.4915337574,-0.0662876412,-0.6282750169 H,0,1.029327294,1.8556933262,-0.1586949699 C,0,3.266547501,1.7570318585,1.274796579 C,0,3.8532589466,-0.8644776696,2.3288468968 H,0,1.9894366443,-2.6738401801,1.7370079433 H,0,-0.0175509549,-2.2938254797,0.3112309682 H,0,4.0994374736,-1.8633948271,2.6662013141 S,0,5.2404616738,-0.5237898391,0.4930207376 O,0,5.0117868832,-1.640318836,-0.3638095701 O,0,4.9208560346,0.8812424867,0.315657161 H,0,4.4067535876,-0.0994714497,2.860691248 H,0,3.1824441011,2.6770312786,0.7090916183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.1601 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.1033 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2224 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8896 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6831 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3502 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9638 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0787 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5045 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0332 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5736 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5865 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.45 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6004 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0385 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.361 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8152 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6619 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5223 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.9975 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6398 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.2083 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.3644 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 100.1692 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3457 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 122.7968 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4724 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4746 calculate D2E/DX2 analytically ! ! A28 A(7,17,15) 113.8346 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.3608 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3374 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3023 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1027 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2576 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0874 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7899 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4898 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2127 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9514 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9144 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6615 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6985 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1645 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6956 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0885 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2284 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7208 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -113.4097 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -6.2502 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5262 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 59.3433 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.5028 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1786 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9057 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1237 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9605 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.357 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.9855 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.6996 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.3572 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8434 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4657 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2444 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4464 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -39.9767 calculate D2E/DX2 analytically ! ! D36 D(19,10,17,15) -164.756 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,7) 134.3453 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 102.0981 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 0.391609 -0.175501 -0.002592 2 6 0 1.217652 0.865093 0.256221 3 6 0 2.390902 0.718108 1.112075 4 6 0 2.682979 -0.605014 1.656746 5 6 0 1.762356 -1.690044 1.327362 6 6 0 0.673409 -1.484950 0.549224 7 1 0 4.021337 1.797814 2.052517 8 1 0 -0.491534 -0.066288 -0.628275 9 1 0 1.029327 1.855693 -0.158695 10 6 0 3.266548 1.757032 1.274797 11 6 0 3.853259 -0.864478 2.328847 12 1 0 1.989437 -2.673840 1.737008 13 1 0 -0.017551 -2.293825 0.311231 14 1 0 4.099437 -1.863395 2.666201 15 16 0 5.240462 -0.523790 0.493021 16 8 0 5.011787 -1.640319 -0.363810 17 8 0 4.920856 0.881242 0.315657 18 1 0 4.406754 -0.099471 2.860691 19 1 0 3.182444 2.677031 0.709092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457274 1.459660 0.000000 4 C 2.861513 2.503970 1.460352 0.000000 5 C 2.437533 2.823609 2.498123 1.460593 0.000000 6 C 1.448644 2.429970 2.849571 2.457492 1.354020 7 H 4.614366 3.457933 2.169911 2.778744 4.218294 8 H 1.087818 2.138018 3.457244 3.948301 3.397223 9 H 2.134667 1.090372 2.182394 3.476416 3.913815 10 C 3.692110 2.455814 1.368428 2.462864 3.761341 11 C 4.230049 3.772746 2.474591 1.374262 2.460977 12 H 3.438162 3.913110 3.472324 2.183457 1.089601 13 H 2.180182 3.392273 3.938749 3.457652 2.136620 14 H 4.870260 4.642988 3.463894 2.146830 2.698979 15 S 4.886544 4.262401 3.169468 2.810974 3.762113 16 O 4.860269 4.588789 3.822231 3.252361 3.663514 17 O 4.661766 3.703716 2.657359 3.002594 4.196568 18 H 4.932094 4.228950 2.791012 2.162511 3.445846 19 H 4.053664 2.710834 2.150887 3.452439 4.633601 6 7 8 9 10 6 C 0.000000 7 H 4.923927 0.000000 8 H 2.180871 5.570236 0.000000 9 H 3.433326 3.720878 2.495503 0.000000 10 C 4.214412 1.084537 4.590136 2.658907 0.000000 11 C 3.696416 2.681866 5.315910 4.643467 2.885752 12 H 2.134530 4.921774 4.306868 5.003216 4.634358 13 H 1.090112 6.007180 2.463586 4.305263 5.303132 14 H 4.045057 3.713107 5.929602 5.589028 3.967014 15 S 4.667436 3.050925 5.858531 4.880607 3.116032 16 O 4.436135 4.317451 5.730101 5.303221 4.156066 17 O 4.867672 2.160074 5.575194 4.039624 2.103258 18 H 4.604378 2.097948 6.013918 4.934204 2.694761 19 H 4.862397 1.811507 4.776239 2.462430 1.083279 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593145 2.491034 0.000000 14 H 1.082704 2.443834 4.762431 0.000000 15 S 2.326082 4.091379 5.550925 2.796282 0.000000 16 O 3.032246 3.823114 5.116345 3.172241 1.425864 17 O 2.870581 4.822040 5.871025 3.705782 1.451799 18 H 1.083720 3.705868 5.557824 1.801026 2.545777 19 H 3.951694 5.577787 5.925173 5.028581 3.811480 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 3.624594 2.775482 0.000000 19 H 4.810106 2.530163 3.719850 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 -2.778656 0.148762 -0.766948 2 6 0 -1.936069 1.173501 -0.498386 3 6 0 -0.762913 0.998582 0.352329 4 6 0 -0.489687 -0.335137 0.880692 5 6 0 -1.427712 -1.402031 0.541317 6 6 0 -2.515476 -1.171213 -0.231251 7 1 0 0.886400 2.042145 1.300621 8 1 0 -3.661700 0.278786 -1.388781 9 1 0 -2.110304 2.171654 -0.901179 10 6 0 0.128986 2.022016 0.524644 11 6 0 0.678282 -0.620317 1.546364 12 1 0 -1.214636 -2.393912 0.938809 13 1 0 -3.219389 -1.966585 -0.476680 14 1 0 0.910028 -1.626763 1.871338 15 16 0 2.065604 -0.279420 -0.289334 16 8 0 1.817541 -1.382216 -1.158468 17 8 0 1.767094 1.132316 -0.449382 18 1 0 1.244864 0.129857 2.085505 19 1 0 0.057472 2.949753 -0.030049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574575 0.8107167 0.6888323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250899014428 0.281120383205 -1.449321951643 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 -3.658639886876 2.217594677940 -0.941813908195 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 -1.441696702802 1.887046937375 0.665804790492 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 -0.925373589678 -0.633316362800 1.664267589739 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 -2.697985238799 -2.649454174192 1.022940251973 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 -4.753561533265 -2.213270870647 -0.437001684005 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 1.675052899817 3.859094276215 2.457817247789 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 -6.919610255157 0.526828743175 -2.624414956503 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 -3.987897038533 4.103831598261 -1.702982300947 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 0.243748434600 3.821057402138 0.991434326773 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 1.281767010450 -1.172230144413 2.922203654781 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 -2.295329887865 -4.523838229894 1.774091769875 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 -6.083763619903 -3.716306687840 -0.900794063837 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 1.719703249453 -3.074136708589 3.536316523045 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 S15 Shell 15 SPD 6 bf 39 - 47 3.903425102512 -0.528027482223 -0.546761592179 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 O16 Shell 16 SP 6 bf 48 - 51 3.434655188912 -2.612008859125 -2.189187581259 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 O17 Shell 17 SP 6 bf 52 - 55 3.339323241158 2.139766443872 -0.849209305790 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 2.352451506480 0.245393451780 3.941032632767 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 0.108607189739 5.574225502841 -0.056784700416 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 341.0586380243 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-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) = -0.540825323645E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-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 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=8.75D-02 Max=8.75D-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=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-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 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 1 1 C 1S 0.01503 0.27691 -0.16405 0.36627 0.17671 2 1PX 0.00850 0.09259 -0.04631 0.03903 0.04927 3 1PY -0.00031 -0.00293 0.00635 -0.04768 0.13500 4 1PZ 0.00493 0.06167 -0.03271 0.03947 -0.00471 5 2 C 1S 0.02352 0.30721 -0.15151 0.14492 0.38240 6 1PX 0.01036 0.03229 0.00476 -0.13179 0.03106 7 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 8 1PZ 0.00673 0.04646 -0.01385 -0.05438 0.01746 9 3 C 1S 0.06813 0.38379 -0.10980 -0.27888 0.29212 10 1PX 0.02352 -0.01061 0.04868 -0.16611 -0.03751 11 1PY -0.01770 -0.05939 0.03624 -0.04587 0.19154 12 1PZ 0.00482 -0.00585 0.01387 -0.08310 -0.08853 13 4 C 1S 0.09719 0.38044 -0.12687 -0.27202 -0.30993 14 1PX 0.03424 -0.03684 0.04712 -0.15042 -0.04023 15 1PY 0.00677 0.03570 0.01150 -0.08262 0.18564 16 1PZ -0.00916 -0.04391 0.02570 -0.06014 -0.06059 17 5 C 1S 0.03677 0.30296 -0.16236 0.14999 -0.36710 18 1PX 0.01453 -0.00726 0.01903 -0.15423 -0.03999 19 1PY 0.01569 0.10459 -0.04557 -0.00653 -0.01963 20 1PZ 0.00064 -0.03299 0.02463 -0.09605 -0.01960 21 6 C 1S 0.01743 0.28016 -0.16938 0.37492 -0.15803 22 1PX 0.00948 0.07612 -0.03873 0.01534 -0.08771 23 1PY 0.00541 0.07248 -0.03902 0.06649 0.07888 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 25 7 H 1S 0.02619 0.08192 0.01760 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04975 0.13848 0.07086 27 9 H 1S 0.00663 0.09596 -0.04542 0.03483 0.17745 28 10 C 1S 0.04403 0.20567 -0.00371 -0.33843 0.31400 29 1PX 0.00053 -0.05321 0.03963 0.04408 -0.08910 30 1PY -0.02946 -0.08544 0.00449 0.08567 -0.03172 31 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 32 11 C 1S 0.09881 0.18263 -0.02674 -0.30874 -0.30683 33 1PX 0.00116 -0.08344 0.03500 0.07197 0.09601 34 1PY 0.01569 0.03644 0.01515 -0.05434 0.02755 35 1PZ -0.04584 -0.04855 0.01272 0.04143 0.04129 36 12 H 1S 0.01326 0.09188 -0.05034 0.03753 -0.16770 37 13 H 1S 0.00365 0.08043 -0.05200 0.14333 -0.06413 38 14 H 1S 0.03500 0.05693 -0.01694 -0.10554 -0.14017 39 15 S 1S 0.62513 -0.05895 0.05843 0.03919 -0.00586 40 1PX -0.12194 -0.02344 -0.01409 0.03443 0.01738 41 1PY 0.01072 0.16736 0.42122 0.08137 -0.00054 42 1PZ -0.18349 0.09975 0.09821 -0.05425 -0.04738 43 1D 0 -0.02561 -0.00852 -0.03369 -0.01124 -0.00119 44 1D+1 0.01120 -0.00765 -0.00699 0.00485 0.00459 45 1D-1 0.04959 -0.02978 -0.05372 -0.00611 0.00755 46 1D+2 -0.08191 0.00795 -0.02459 -0.01969 -0.00526 47 1D-2 -0.00392 -0.01390 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.47508 -0.28197 -0.47890 -0.02374 0.05895 49 1PX 0.02949 -0.02662 -0.03264 0.00838 0.00904 50 1PY 0.22487 -0.07531 -0.09057 0.00981 0.01408 51 1PZ 0.14900 -0.05981 -0.10114 -0.01354 -0.00150 52 17 O 1S 0.39513 0.16934 0.59362 0.15440 0.03063 53 1PX 0.02492 -0.01488 0.04293 0.05872 -0.02197 54 1PY -0.23577 -0.03177 -0.17855 -0.06505 0.01466 55 1PZ 0.00752 0.03344 0.04031 -0.03084 0.00264 56 18 H 1S 0.04544 0.07305 0.00799 -0.13948 -0.09542 57 19 H 1S 0.01077 0.06884 -0.00177 -0.11757 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 1 1 C 1S -0.26368 0.30219 0.10914 0.16768 -0.18834 2 1PX -0.03374 -0.11954 -0.06540 -0.05364 0.07110 3 1PY -0.20567 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0.05059 0.14544 0.10887 -0.12684 24 1PZ 0.09581 -0.12550 -0.13064 -0.02699 0.00519 25 7 H 1S 0.15462 0.19284 -0.06936 0.12477 -0.16430 26 8 H 1S -0.12727 0.19352 0.05822 0.12450 -0.15392 27 9 H 1S -0.12567 -0.06557 -0.24986 -0.04249 0.05752 28 10 C 1S 0.36728 0.27448 -0.15002 0.12084 -0.20912 29 1PX -0.01729 0.09131 -0.02564 0.14428 -0.10423 30 1PY -0.00274 0.05760 -0.17512 0.07435 -0.11822 31 1PZ -0.00294 0.05002 0.04925 0.02347 -0.07158 32 11 C 1S -0.33202 0.31787 -0.16512 -0.09024 0.23976 33 1PX 0.02960 0.09550 -0.07818 -0.16666 0.10618 34 1PY 0.00328 0.02341 0.14301 -0.01680 0.00503 35 1PZ 0.01045 0.05888 -0.08028 -0.02336 0.13810 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02465 -0.06669 37 13 H 1S 0.15051 0.18171 0.05569 -0.11078 0.16354 38 14 H 1S -0.14842 0.15591 -0.17933 -0.06039 0.15028 39 15 S 1S -0.04021 0.03297 -0.00700 -0.41636 -0.31011 40 1PX 0.01674 -0.03052 -0.00519 -0.01562 -0.02093 41 1PY 0.00275 -0.03430 0.01491 -0.00276 -0.00061 42 1PZ -0.05378 0.07896 -0.02599 -0.08775 -0.00340 43 1D 0 -0.00180 0.00709 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01272 -0.00116 46 1D+2 -0.00410 0.01050 0.00028 -0.00767 -0.00643 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.06566 -0.01846 -0.00123 0.40035 0.31363 49 1PX 0.00669 -0.00848 -0.00029 -0.03157 -0.03580 50 1PY 0.00565 -0.00714 0.00757 -0.14199 -0.15216 51 1PZ -0.01140 0.02218 -0.01050 -0.13649 -0.11183 52 17 O 1S 0.05729 -0.05196 -0.03145 0.41806 0.29726 53 1PX -0.03518 -0.04906 0.00428 -0.07437 -0.01838 54 1PY 0.03712 0.03393 -0.03240 0.25304 0.15717 55 1PZ 0.00895 0.05782 -0.01114 -0.02193 -0.04159 56 18 H 1S -0.13517 0.20957 -0.07442 -0.10493 0.18002 57 19 H 1S 0.16775 0.13581 -0.17390 0.08567 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 1 1 C 1S -0.03856 -0.03062 -0.19099 -0.01695 -0.01868 2 1PX 0.30359 0.01600 0.14050 -0.04017 -0.10121 3 1PY 0.00768 0.30612 -0.03164 0.03914 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44 1D+1 -0.01744 0.00050 -0.03384 -0.02076 0.01472 45 1D-1 0.01008 0.00270 0.02942 0.00882 0.02580 46 1D+2 -0.04063 0.00252 -0.05454 -0.01548 0.00852 47 1D-2 -0.00600 0.00169 0.00101 0.00288 0.00702 48 16 O 1S 0.20928 -0.04083 0.06802 0.02760 -0.06065 49 1PX -0.03595 0.02993 0.24990 0.14078 -0.10624 50 1PY -0.37228 0.03606 -0.27044 -0.14006 0.12728 51 1PZ 0.02265 0.05634 0.17396 0.10477 0.08062 52 17 O 1S -0.08592 0.05090 0.05634 0.05405 0.03581 53 1PX 0.12511 -0.02937 0.23430 0.11515 -0.12698 54 1PY -0.12755 0.06860 0.09130 0.10281 0.05866 55 1PZ 0.40024 -0.05094 0.28501 0.05730 0.02351 56 18 H 1S 0.07346 0.09707 -0.20729 0.17918 0.18915 57 19 H 1S 0.01235 -0.01762 -0.18748 0.29818 -0.17264 21 22 23 24 25 O O O O O Eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 1 1 C 1S 0.00549 0.02910 0.00090 0.01795 0.00650 2 1PX -0.19364 -0.25699 -0.15962 0.03886 0.02853 3 1PY 0.20732 -0.10014 0.07035 -0.25487 -0.03233 4 1PZ 0.22888 -0.15142 0.08844 0.17816 0.08669 5 2 C 1S -0.03335 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852578 Mulliken charges: 1 1 C -0.209020 2 C -0.079325 3 C -0.141781 4 C 0.191502 5 C -0.242991 6 C -0.058327 7 H 0.151138 8 H 0.153601 9 H 0.143524 10 C -0.101635 11 C -0.529555 12 H 0.161784 13 H 0.142550 14 H 0.173588 15 S 1.191500 16 O -0.621871 17 O -0.645424 18 H 0.173320 19 H 0.147422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055420 2 C 0.064199 3 C -0.141781 4 C 0.191502 5 C -0.081208 6 C 0.084223 10 C 0.196926 11 C -0.182647 15 S 1.191500 16 O -0.621871 17 O -0.645424 APT charges: 1 1 C -0.388741 2 C 0.002189 3 C -0.389097 4 C 0.421641 5 C -0.377215 6 C 0.092102 7 H 0.133659 8 H 0.194626 9 H 0.161276 10 C 0.035075 11 C -0.820199 12 H 0.181019 13 H 0.172870 14 H 0.226180 15 S 1.084091 16 O -0.584830 17 O -0.518749 18 H 0.186396 19 H 0.187697 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194115 2 C 0.163465 3 C -0.389097 4 C 0.421641 5 C -0.196196 6 C 0.264972 10 C 0.356431 11 C -0.407623 15 S 1.084091 16 O -0.584830 17 O -0.518749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3973 Z= 2.4954 Tot= 2.8928 N-N= 3.410586380243D+02 E-N=-6.106975085798D+02 KE=-3.438845352833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166878 -0.910234 2 O -1.097431 -1.073311 3 O -1.081552 -0.901497 4 O -1.015900 -1.014822 5 O -0.989764 -1.004419 6 O -0.902933 -0.910538 7 O -0.846318 -0.860949 8 O -0.773028 -0.778206 9 O -0.746377 -0.663224 10 O -0.713360 -0.678530 11 O -0.633001 -0.623535 12 O -0.610603 -0.581181 13 O -0.591271 -0.608809 14 O -0.564084 -0.456999 15 O -0.542221 -0.411819 16 O -0.534580 -0.438542 17 O -0.527146 -0.524050 18 O -0.517160 -0.439332 19 O -0.510287 -0.510988 20 O -0.496219 -0.483942 21 O -0.478668 -0.444162 22 O -0.454120 -0.442679 23 O -0.439597 -0.332733 24 O -0.433484 -0.429617 25 O -0.424433 -0.287701 26 O -0.399859 -0.381563 27 O -0.378288 -0.372106 28 O -0.341878 -0.293083 29 O -0.310624 -0.335654 30 V -0.035470 -0.293192 31 V -0.008133 -0.172436 32 V 0.022672 -0.138756 33 V 0.031844 -0.272282 34 V 0.045116 -0.197353 35 V 0.093211 -0.224295 36 V 0.104197 -0.046634 37 V 0.140921 -0.216704 38 V 0.143110 -0.210927 39 V 0.158653 -0.229720 40 V 0.169281 -0.198195 41 V 0.181691 -0.213865 42 V 0.187319 -0.207648 43 V 0.193706 -0.211955 44 V 0.206815 -0.223420 45 V 0.208171 -0.236789 46 V 0.212835 -0.253289 47 V 0.214353 -0.248323 48 V 0.214709 -0.242300 49 V 0.223195 -0.221081 50 V 0.224975 -0.220830 51 V 0.226756 -0.233527 52 V 0.233129 -0.242233 53 V 0.284586 -0.064563 54 V 0.294025 -0.120917 55 V 0.300064 -0.096014 56 V 0.305216 -0.103164 57 V 0.335994 -0.038830 Total kinetic energy from orbitals=-3.438845352833D+01 Exact polarizability: 132.250 0.515 127.173 18.919 -2.750 59.985 Approx polarizability: 99.457 5.273 124.275 19.036 1.579 50.899 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 --- -333.1490 -1.3606 -0.9372 -0.1648 0.0277 0.8843 Low frequencies --- 2.0587 63.4654 84.1053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2344952 16.0830571 44.7144424 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 -- -333.1490 63.4653 84.1053 Red. masses -- 7.0634 7.4393 5.2914 Frc consts -- 0.4619 0.0177 0.0221 IR Inten -- 32.6872 1.6154 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1010 176.7281 223.9679 Red. masses -- 6.5577 8.9304 4.8673 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6381 1.3626 19.2111 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6709 295.1638 304.6668 Red. masses -- 3.9084 14.1974 9.1012 Frc consts -- 0.1356 0.7288 0.4977 IR Inten -- 0.1984 59.9831 71.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 8 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 9 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 10 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 11 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 14 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 0.00 -0.18 16 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 17 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7923 420.3146 434.7113 Red. masses -- 2.7509 2.6372 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2280 2.7012 9.3341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 16 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0294 490.0831 558.0236 Red. masses -- 2.8206 4.8929 6.7871 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1149 0.6681 1.6882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.7651 711.0745 747.7522 Red. masses -- 1.1910 2.2652 1.1287 Frc consts -- 0.3466 0.6748 0.3718 IR Inten -- 23.5607 0.2303 5.8869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.5929 821.9220 854.0072 Red. masses -- 1.2638 5.8132 2.9235 Frc consts -- 0.4917 2.3138 1.2563 IR Inten -- 41.5597 3.1812 32.5047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.51 0.14 -0.02 22 23 24 A A A Frequencies -- 894.1230 898.2860 948.7491 Red. masses -- 2.8433 1.9913 1.5131 Frc consts -- 1.3393 0.9467 0.8025 IR Inten -- 58.6704 44.8945 4.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 -0.05 0.02 0.00 2 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 -0.03 0.04 -0.08 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 0.02 -0.01 0.00 4 6 -0.03 0.04 0.01 0.04 0.00 -0.09 0.02 0.02 0.00 5 6 0.07 0.05 -0.08 -0.04 0.08 0.08 -0.01 -0.08 -0.02 6 6 0.04 0.01 -0.02 -0.03 0.02 0.07 -0.04 -0.02 0.02 7 1 -0.01 -0.10 -0.04 0.10 -0.01 -0.11 0.22 0.48 -0.12 8 1 0.26 -0.01 -0.33 -0.15 0.08 0.25 0.04 -0.12 -0.15 9 1 0.31 -0.12 -0.20 -0.23 0.10 0.41 -0.16 0.09 0.12 10 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 0.07 -0.04 0.09 11 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 0.04 0.09 0.02 12 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 -0.10 -0.04 0.11 13 1 -0.03 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 14 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 -0.28 -0.08 -0.16 15 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 16 8 0.02 0.13 0.09 0.01 0.08 0.05 0.00 0.00 0.00 17 8 0.01 -0.20 0.02 0.01 -0.13 0.02 0.00 -0.01 0.00 18 1 0.20 -0.02 -0.25 -0.10 0.07 -0.04 0.35 -0.27 0.13 19 1 0.08 -0.15 -0.15 0.01 -0.14 -0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9923 962.0461 985.2728 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9087 2.9417 2.9903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4623 1054.7655 1106.1949 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2692 6.1941 5.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 -0.02 0.01 0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 -0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 -0.50 0.29 0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 -0.04 0.02 0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 0.09 -0.03 -0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 0.08 0.00 -0.05 0.05 0.02 0.04 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 17 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 -0.05 0.03 0.00 19 1 -0.01 0.03 0.03 -0.43 0.23 0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2160 1185.7992 1194.5124 Red. masses -- 1.3587 13.5097 1.0618 Frc consts -- 1.0906 11.1923 0.8927 IR Inten -- 6.2932 185.2851 2.8711 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 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7769 1307.3531 1322.7740 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4714 20.4039 25.6449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 14 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2627 1382.5903 1446.7307 Red. masses -- 1.8922 1.9371 6.5348 Frc consts -- 2.0597 2.1817 8.0586 IR Inten -- 5.7103 10.9615 22.7894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.01 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.3232 1650.1719 1661.8962 Red. masses -- 8.4167 9.6652 9.8385 Frc consts -- 12.3064 15.5066 16.0099 IR Inten -- 116.1465 76.0801 9.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5604 2708.0647 2717.0995 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7625 IR Inten -- 37.1423 39.7842 50.7679 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2748 2747.3630 2756.1440 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8731 53.2086 80.6207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 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 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7817 2765.5194 2775.9042 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3358 203.1193 125.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -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 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 1088.861252226.105742620.00077 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03285 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): 1.65746 0.81072 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.8 (Joules/Mol) 82.82931 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.01 165.60 254.27 322.24 (Kelvin) 349.15 424.67 438.35 501.83 604.74 625.45 644.61 705.12 802.87 1011.12 1023.08 1075.85 1169.14 1182.56 1228.72 1286.44 1292.43 1365.04 1379.77 1384.17 1417.59 1492.68 1517.57 1591.57 1679.36 1706.10 1718.63 1831.24 1880.99 1903.17 1955.67 1989.24 2081.52 2266.54 2374.23 2391.10 2497.08 3896.30 3909.30 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095966 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= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.782 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 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 1.395 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 0.722422D-44 -44.141209 -101.638889 Total V=0 0.374134D+17 16.573027 38.160804 Vib (Bot) 0.935450D-58 -58.028979 -133.616663 Vib (Bot) 1 0.325244D+01 0.512209 1.179405 Vib (Bot) 2 0.244704D+01 0.388642 0.894881 Vib (Bot) 3 0.177744D+01 0.249794 0.575173 Vib (Bot) 4 0.113777D+01 0.056054 0.129068 Vib (Bot) 5 0.881699D+00 -0.054680 -0.125905 Vib (Bot) 6 0.807023D+00 -0.093114 -0.214403 Vib (Bot) 7 0.646052D+00 -0.189732 -0.436875 Vib (Bot) 8 0.622563D+00 -0.205817 -0.473910 Vib (Bot) 9 0.529381D+00 -0.276232 -0.636047 Vib (Bot) 10 0.417657D+00 -0.379181 -0.873096 Vib (Bot) 11 0.399337D+00 -0.398660 -0.917948 Vib (Bot) 12 0.383371D+00 -0.416381 -0.958753 Vib (Bot) 13 0.338298D+00 -0.470701 -1.083829 Vib (Bot) 14 0.279059D+00 -0.554304 -1.276332 Vib (V=0) 0.484458D+03 2.685256 6.183031 Vib (V=0) 1 0.379065D+01 0.578713 1.332537 Vib (V=0) 2 0.299760D+01 0.476774 1.097813 Vib (V=0) 3 0.234642D+01 0.370407 0.852893 Vib (V=0) 4 0.174279D+01 0.241244 0.555485 Vib (V=0) 5 0.151360D+01 0.180012 0.414494 Vib (V=0) 6 0.144936D+01 0.161177 0.371123 Vib (V=0) 7 0.131694D+01 0.119564 0.275307 Vib (V=0) 8 0.129849D+01 0.113438 0.261201 Vib (V=0) 9 0.122818D+01 0.089262 0.205532 Vib (V=0) 10 0.115149D+01 0.061260 0.141055 Vib (V=0) 11 0.113990D+01 0.056866 0.130939 Vib (V=0) 12 0.113006D+01 0.053101 0.122269 Vib (V=0) 13 0.110369D+01 0.042848 0.098662 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902103D+06 5.955256 13.712484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001127 0.000004408 -0.000000761 2 6 -0.000003823 -0.000001231 -0.000004346 3 6 0.000010818 0.000012262 0.000006005 4 6 0.000010502 -0.000004551 0.000008495 5 6 -0.000002983 -0.000001625 -0.000002653 6 6 0.000002356 -0.000002840 0.000002146 7 1 0.000002741 -0.000002691 -0.000006371 8 1 -0.000000142 0.000000017 0.000000068 9 1 -0.000000030 0.000000082 0.000000042 10 6 -0.000023752 0.000000405 0.000003956 11 6 -0.000013063 -0.000001577 0.000003501 12 1 -0.000000032 -0.000000045 0.000000064 13 1 -0.000000118 -0.000000012 0.000000077 14 1 -0.000000215 0.000000207 -0.000000008 15 16 -0.000001055 0.000009070 -0.000010042 16 8 0.000000386 0.000000623 0.000000351 17 8 0.000014724 -0.000010305 0.000002567 18 1 0.000001228 0.000000159 -0.000002109 19 1 0.000001330 -0.000002358 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023752 RMS 0.000005848 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 0.000021873 RMS 0.000005067 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 --- -0.03902 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03298 Eigenvalues --- 0.03445 0.06438 0.07424 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11328 0.13952 0.14789 0.14969 0.16478 Eigenvalues --- 0.19678 0.24028 0.26150 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31185 0.40346 0.41841 0.44153 0.46892 Eigenvalues --- 0.49349 0.60782 0.64174 0.67702 0.70873 Eigenvalues --- 0.89952 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70906 0.30537 -0.29623 -0.25695 0.23906 R14 R20 A27 R9 D29 1 -0.17515 0.14821 -0.13237 0.12570 -0.11684 Angle between quadratic step and forces= 93.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016645 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75966 0.00001 0.00000 -0.00003 -0.00003 2.75963 R7 2.58595 -0.00001 0.00000 0.00003 0.00003 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59698 -0.00001 0.00000 0.00003 0.00003 2.59701 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08195 0.00000 0.00000 -0.00042 -0.00042 4.08153 R15 3.97458 0.00002 0.00000 -0.00045 -0.00045 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R19 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 R20 2.74350 -0.00001 0.00000 0.00005 0.00005 2.74355 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10320 -0.00001 0.00000 -0.00002 -0.00002 2.10318 A9 2.11243 0.00001 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00001 0.00000 -0.00001 -0.00001 2.12208 A12 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A20 1.70414 0.00002 0.00000 0.00014 0.00014 1.70428 A21 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A22 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A23 1.74828 -0.00002 0.00000 -0.00010 -0.00010 1.74819 A24 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A25 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A26 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A27 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 A28 1.98679 0.00001 0.00000 0.00019 0.00019 1.98698 A29 2.11815 0.00001 0.00000 0.00003 0.00003 2.11817 D1 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D2 3.12941 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D4 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00152 0.00000 0.00000 -0.00002 -0.00002 -0.00155 D6 -3.13793 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D7 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13267 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 0.03406 0.00000 0.00000 0.00007 0.00007 0.03413 D10 3.05283 0.00000 0.00000 0.00001 0.00001 3.05284 D11 -3.11823 0.00000 0.00000 0.00005 0.00005 -3.11818 D12 -0.09946 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D13 -0.02032 0.00000 0.00000 -0.00009 -0.00009 -0.02041 D14 2.99665 0.00000 0.00000 -0.00016 -0.00016 2.99649 D15 -3.03842 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D16 -0.02144 0.00000 0.00000 -0.00010 -0.00010 -0.02154 D17 2.89237 0.00000 0.00000 -0.00014 -0.00014 2.89224 D18 -1.97937 0.00001 0.00000 -0.00006 -0.00006 -1.97943 D19 -0.10909 0.00000 0.00000 -0.00008 -0.00008 -0.10917 D20 -0.37570 0.00000 0.00000 -0.00020 -0.00020 -0.37590 D21 1.03574 0.00001 0.00000 -0.00012 -0.00012 1.03562 D22 2.90602 0.00001 0.00000 -0.00014 -0.00014 2.90588 D23 -0.00312 0.00000 0.00000 0.00006 0.00006 -0.00306 D24 3.13995 0.00000 0.00000 0.00005 0.00005 3.14000 D25 -3.02158 0.00000 0.00000 0.00013 0.00013 -3.02145 D26 0.12148 0.00000 0.00000 0.00012 0.00012 0.12161 D27 -3.06056 0.00000 0.00000 0.00003 0.00003 -3.06052 D28 0.47099 0.00000 0.00000 0.00021 0.00021 0.47120 D29 -0.04712 0.00000 0.00000 -0.00004 -0.00004 -0.04716 D30 -2.79876 0.00000 0.00000 0.00014 0.00014 -2.79862 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12840 D34 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D35 -0.69773 0.00001 0.00000 0.00045 0.00045 -0.69728 D36 -2.87553 0.00000 0.00000 0.00044 0.00044 -2.87509 D37 2.34477 0.00000 0.00000 -0.00025 -0.00025 2.34451 D38 1.78195 0.00000 0.00000 -0.00040 -0.00040 1.78155 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy= 1.737776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,17) 2.1601 -DE/DX = 0.0 ! ! R15 R(10,17) 2.1033 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2224 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3502 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5045 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5865 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.45 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0385 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.361 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6619 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5223 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9975 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6398 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.2083 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3644 -DE/DX = 0.0 ! ! A23 A(17,10,19) 100.1692 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3457 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7968 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4724 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4746 -DE/DX = 0.0 ! ! A28 A(7,17,15) 113.8346 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.3608 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3374 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3023 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1027 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2576 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0874 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7899 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4898 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9514 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9144 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6615 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6985 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1645 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6956 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0885 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2284 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7208 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -113.4097 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2502 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5262 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 59.3433 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.5028 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1786 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9057 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1237 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9605 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.357 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 26.9855 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.6996 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3572 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2444 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4464 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -39.9767 -DE/DX = 0.0 ! ! D36 D(19,10,17,15) -164.756 -DE/DX = 0.0 ! ! D37 D(16,15,17,7) 134.3453 -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 10:59:12 2018.