Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15184. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Produ ct_TS.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 -0.13409 -1.58178 1.1961 C -0.55425 -0.35358 1.74938 H -0.53346 -2.51708 1.57373 H -1.27621 -0.3562 2.56875 C 0.64744 -1.54603 0.04542 H 0.84266 -2.45196 -0.5324 C -0.17122 0.8401 1.15684 H -0.57518 1.78528 1.52099 C 1.55269 -0.38427 -0.1831 C 1.06312 0.91537 0.3515 C 2.72677 -0.54511 -0.80756 C 1.6874 2.08241 0.13125 H 2.59201 2.17714 -0.44937 H 1.34155 3.02473 0.52764 H 3.43129 0.25879 -0.97002 H 3.06948 -1.49317 -1.19725 S -1.40414 0.36646 -0.79689 O -2.75957 0.49675 -0.36661 O -0.65707 -0.85345 -1.14975 Add virtual bond connecting atoms O19 and C5 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3914 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.9 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4758 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4881 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3417 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0792 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.428 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2858 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.9773 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1172 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.2713 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.9666 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.3516 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.106 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.2072 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 98.2756 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.1872 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 95.2952 calculate D2E/DX2 analytically ! ! A12 A(9,5,19) 92.0881 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.0748 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 120.541 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.6066 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.2042 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 120.6804 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1039 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.256 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 121.5416 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.2021 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 123.4975 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 123.4593 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0428 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 123.6924 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 123.3723 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9317 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.9743 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.954 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.7104 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -171.9629 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 171.7879 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.8855 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -168.263 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 30.1738 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,19) -66.9201 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 2.7366 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -158.8266 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,19) 104.0795 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 173.8338 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) -25.6778 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,8) 1.2404 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,10) 161.7288 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,10) -32.3457 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,11) 146.467 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) 165.3774 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,11) -15.8099 calculate D2E/DX2 analytically ! ! D19 D(19,5,9,10) 68.3383 calculate D2E/DX2 analytically ! ! D20 D(19,5,9,11) -112.849 calculate D2E/DX2 analytically ! ! D21 D(1,5,19,17) 51.5267 calculate D2E/DX2 analytically ! ! D22 D(6,5,19,17) 174.0591 calculate D2E/DX2 analytically ! ! D23 D(9,5,19,17) -68.3896 calculate D2E/DX2 analytically ! ! D24 D(2,7,10,9) 21.5989 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,12) -158.2221 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) -177.2616 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,12) 2.9174 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) 6.4376 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,12) -173.7447 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -172.3292 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) 7.4885 calculate D2E/DX2 analytically ! ! D32 D(5,9,11,15) -178.0379 calculate D2E/DX2 analytically ! ! D33 D(5,9,11,16) 1.6841 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,15) 0.6648 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,16) -179.6133 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,13) 179.8406 calculate D2E/DX2 analytically ! ! D37 D(7,10,12,14) 0.5836 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,13) 0.0341 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,14) -179.223 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -105.6193 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.134087 -1.581784 1.196104 2 6 0 -0.554245 -0.353582 1.749378 3 1 0 -0.533459 -2.517077 1.573734 4 1 0 -1.276205 -0.356203 2.568745 5 6 0 0.647439 -1.546027 0.045423 6 1 0 0.842659 -2.451963 -0.532404 7 6 0 -0.171222 0.840097 1.156840 8 1 0 -0.575177 1.785275 1.520990 9 6 0 1.552694 -0.384268 -0.183103 10 6 0 1.063123 0.915373 0.351501 11 6 0 2.726771 -0.545112 -0.807558 12 6 0 1.687399 2.082414 0.131251 13 1 0 2.592006 2.177141 -0.449374 14 1 0 1.341549 3.024726 0.527636 15 1 0 3.431288 0.258791 -0.970017 16 1 0 3.069477 -1.493168 -1.197248 17 16 0 -1.404143 0.366463 -0.796888 18 8 0 -2.759571 0.496753 -0.366612 19 8 0 -0.657065 -0.853453 -1.149747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411072 0.000000 3 H 1.084839 2.170713 0.000000 4 H 2.165785 1.092060 2.492207 0.000000 5 C 1.391448 2.401964 2.161757 3.388693 0.000000 6 H 2.167714 3.400158 2.516696 4.301037 1.092115 7 C 2.422484 1.386606 3.402298 2.155365 2.756636 8 H 3.411334 2.151118 4.302878 2.484987 3.843132 9 C 2.486260 2.859129 3.462280 3.946660 1.490434 10 C 2.895248 2.485998 3.978020 3.464900 2.514949 11 C 3.643331 4.164093 4.493139 5.240126 2.460290 12 C 4.228247 3.684750 5.307380 4.546557 3.775509 13 H 4.926327 4.597604 5.991426 5.521769 4.229438 14 H 4.883061 4.061977 5.943194 4.738084 4.648236 15 H 4.559791 4.863598 5.467662 5.921279 3.469626 16 H 3.999851 4.807559 4.659171 5.861770 2.722736 17 S 3.062797 2.779256 3.833111 3.444721 2.928497 18 O 3.695344 3.172372 4.219442 3.397680 3.993800 19 O 2.511372 2.943700 3.193786 3.802338 1.899953 6 7 8 9 10 6 H 0.000000 7 C 3.836556 0.000000 8 H 4.917405 1.090480 0.000000 9 C 2.213938 2.503279 3.484062 0.000000 10 C 3.488387 1.475752 2.192820 1.488136 0.000000 11 C 2.694748 3.765106 4.664301 1.339504 2.498832 12 C 4.659893 2.459605 2.671875 2.490278 1.341721 13 H 4.949314 3.464540 3.750592 2.777028 2.137976 14 H 5.600598 2.730747 2.489343 3.488692 2.134927 15 H 3.773684 4.223685 4.958531 2.135854 2.790289 16 H 2.513966 4.635514 5.605400 2.135130 3.496448 17 S 3.614083 2.358278 2.841262 3.111786 2.776239 18 O 4.658162 3.022969 3.161472 4.405168 3.912022 19 O 2.277173 2.902499 3.755320 2.457147 2.888172 11 12 13 14 15 11 C 0.000000 12 C 2.977507 0.000000 13 H 2.749021 1.079079 0.000000 14 H 4.055284 1.079206 1.799053 0.000000 15 H 1.081202 2.753097 2.157668 3.776291 0.000000 16 H 1.080794 4.057072 3.776038 5.135399 1.803303 17 S 4.230311 3.655621 4.400969 4.044694 4.839727 18 O 5.601773 4.747392 5.609807 4.899950 6.224746 19 O 3.415042 3.969481 4.497942 4.674221 4.240757 16 17 18 19 16 H 0.000000 17 S 4.861254 0.000000 18 O 6.215106 1.428040 0.000000 19 O 3.781350 1.473374 2.618566 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 -0.134087 -1.581784 1.196104 2 6 0 -0.554245 -0.353582 1.749378 3 1 0 -0.533459 -2.517077 1.573734 4 1 0 -1.276205 -0.356203 2.568745 5 6 0 0.647439 -1.546027 0.045423 6 1 0 0.842659 -2.451963 -0.532404 7 6 0 -0.171222 0.840097 1.156840 8 1 0 -0.575177 1.785275 1.520990 9 6 0 1.552694 -0.384268 -0.183103 10 6 0 1.063123 0.915373 0.351501 11 6 0 2.726771 -0.545112 -0.807558 12 6 0 1.687399 2.082414 0.131251 13 1 0 2.592006 2.177141 -0.449374 14 1 0 1.341549 3.024726 0.527636 15 1 0 3.431288 0.258791 -0.970017 16 1 0 3.069477 -1.493168 -1.197248 17 16 0 -1.404143 0.366463 -0.796888 18 8 0 -2.759571 0.496753 -0.366612 19 8 0 -0.657065 -0.853453 -1.149747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528239 0.9401659 0.8593371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.253387687515 -2.989138466296 2.260309029397 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 -1.047371155903 -0.668173021646 3.305845365844 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 H3 Shell 3 S 6 bf 9 - 9 -1.008091456742 -4.756586062937 2.973926308959 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 H4 Shell 4 S 6 bf 10 - 10 -2.411677834981 -0.673125944373 4.854224598168 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 C5 Shell 5 SP 6 bf 11 - 14 1.223482420664 -2.921567582511 0.085837073082 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 H6 Shell 6 S 6 bf 15 - 15 1.592394694253 -4.633538529809 -1.006097709105 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 C7 Shell 7 SP 6 bf 16 - 19 -0.323562501519 1.587553352687 2.186110822516 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 H8 Shell 8 S 6 bf 20 - 20 -1.086926756767 3.373680947194 2.874254593806 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 C9 Shell 9 SP 6 bf 21 - 24 2.934166530691 -0.726161302122 -0.346014481161 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 C10 Shell 10 SP 6 bf 25 - 28 2.009011507136 1.729804292492 0.664240668384 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 29 - 32 5.152850508590 -1.030112492685 -1.526063413473 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 C12 Shell 12 SP 6 bf 33 - 36 3.188722258432 3.935192125567 0.248028487616 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 H13 Shell 13 S 6 bf 37 - 37 4.898181752814 4.114200150975 -0.849193748291 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 2.535160539939 5.715903760996 0.997087580800 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 H15 Shell 15 S 6 bf 39 - 39 6.484194749634 0.489043966448 -1.833066431295 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 H16 Shell 16 S 6 bf 40 - 40 5.800470927728 -2.821678714805 -2.262470790197 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.653445567454 0.692514889941 -1.505900035635 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 O18 Shell 18 SP 6 bf 50 - 53 -5.214833271372 0.938727400665 -0.692796234081 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 O19 Shell 19 SP 6 bf 54 - 57 -1.241672831136 -1.612792306372 -2.172706909159 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 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 347.6677381213 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) = 0.665793931830E-02 A.U. after 20 cycles NFock= 19 Conv=0.99D-08 -V/T= 1.0002 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=1.40D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.45D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.67D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.57D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.09D-07 Max=8.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.48D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.30D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=5.41D-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 -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 Alpha occ. eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 Alpha occ. eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 Alpha occ. eigenvalues -- -0.54430 -0.52661 -0.52166 -0.51415 -0.49322 Alpha occ. eigenvalues -- -0.47531 -0.45676 -0.44586 -0.43718 -0.42745 Alpha occ. eigenvalues -- -0.40495 -0.37363 -0.35279 -0.31219 Alpha virt. eigenvalues -- -0.03098 -0.01783 0.01285 0.02568 0.04824 Alpha virt. eigenvalues -- 0.07910 0.09674 0.13163 0.13599 0.14968 Alpha virt. eigenvalues -- 0.16517 0.17096 0.18612 0.19427 0.20415 Alpha virt. eigenvalues -- 0.20835 0.20998 0.21232 0.21737 0.22071 Alpha virt. eigenvalues -- 0.22320 0.22824 0.23482 0.26722 0.27771 Alpha virt. eigenvalues -- 0.28304 0.28928 0.31998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 1 1 C 1S 0.09345 -0.26616 -0.15887 0.35365 0.15855 2 1PX -0.00181 -0.03539 -0.02476 -0.02533 0.07280 3 1PY 0.04443 -0.09023 -0.05277 0.09005 -0.05092 4 1PZ -0.02294 0.05901 0.01117 0.00776 -0.09876 5 2 C 1S 0.11860 -0.25756 -0.18248 0.38954 -0.13637 6 1PX 0.00953 -0.06261 -0.03833 0.02318 -0.00521 7 1PY 0.01151 0.00202 -0.01053 -0.04410 -0.12892 8 1PZ -0.05221 0.08325 0.04147 -0.05512 0.00753 9 3 H 1S 0.02414 -0.07378 -0.04673 0.13009 0.06442 10 4 H 1S 0.03480 -0.07106 -0.05813 0.14872 -0.05754 11 5 C 1S 0.08322 -0.30672 -0.15761 0.11103 0.36923 12 1PX -0.02666 0.01469 -0.03628 -0.12284 0.05232 13 1PY 0.03807 -0.09034 -0.03172 -0.03925 0.00799 14 1PZ 0.01509 -0.04209 -0.05349 0.11803 -0.00507 15 6 H 1S 0.01980 -0.09664 -0.04980 0.02290 0.17221 16 7 C 1S 0.12870 -0.25507 -0.18992 0.14350 -0.34852 17 1PX -0.01455 -0.05633 -0.03469 -0.09386 -0.05643 18 1PY -0.04365 0.08498 0.04196 -0.13467 -0.03161 19 1PZ -0.03232 0.02540 0.00115 0.08630 0.01706 20 8 H 1S 0.04153 -0.07131 -0.06743 0.03757 -0.16166 21 9 C 1S 0.07011 -0.32220 -0.22478 -0.31672 0.28576 22 1PX -0.03447 0.06095 -0.00278 -0.13975 0.06828 23 1PY 0.00461 -0.00330 -0.01307 -0.08757 -0.19519 24 1PZ 0.01322 -0.03184 -0.02422 0.06838 -0.07177 25 10 C 1S 0.08635 -0.30066 -0.22630 -0.28999 -0.33879 26 1PX -0.03292 0.02422 -0.00531 -0.13916 0.05616 27 1PY -0.02422 0.06604 0.02262 -0.06147 -0.17954 28 1PZ 0.00346 -0.00068 -0.00922 0.08994 -0.06381 29 11 C 1S 0.01596 -0.14404 -0.13391 -0.34717 0.30573 30 1PX -0.01399 0.07631 0.05419 0.08808 -0.09125 31 1PY 0.00213 -0.01043 -0.01171 -0.04534 -0.04372 32 1PZ 0.00656 -0.04052 -0.03477 -0.05007 0.03785 33 12 C 1S 0.02394 -0.12864 -0.12680 -0.31241 -0.33852 34 1PX -0.01263 0.03487 0.02567 0.02117 0.08476 35 1PY -0.01641 0.07218 0.05877 0.10336 0.07282 36 1PZ 0.00310 -0.00982 -0.01116 0.00464 -0.04254 37 13 H 1S 0.00629 -0.04542 -0.04725 -0.13967 -0.10515 38 14 H 1S 0.00848 -0.04069 -0.04298 -0.10444 -0.14847 39 15 H 1S 0.00478 -0.04897 -0.05025 -0.15123 0.08956 40 16 H 1S 0.00460 -0.04810 -0.04511 -0.11975 0.14063 41 17 S 1S 0.61048 0.08345 0.10545 -0.04324 -0.02286 42 1PX -0.13721 -0.27835 0.25230 -0.00017 -0.05076 43 1PY -0.15946 0.09950 -0.23831 0.01744 -0.01639 44 1PZ 0.06624 0.03364 -0.13903 0.04396 -0.02038 45 1D 0 -0.04690 -0.01016 -0.01351 0.00790 -0.00572 46 1D+1 -0.04396 -0.02505 0.00221 0.00701 -0.00582 47 1D-1 0.02128 -0.00149 0.02133 -0.00635 -0.00457 48 1D+2 0.03874 0.04379 -0.05380 -0.00097 0.00741 49 1D-2 -0.05296 0.00803 -0.04100 0.00741 -0.00252 50 18 O 1S 0.47805 0.41269 -0.36132 -0.02312 0.07445 51 1PX 0.25418 0.13757 -0.09008 -0.00866 0.00799 52 1PY -0.05185 -0.00608 -0.02012 0.00259 -0.00628 53 1PZ -0.07439 -0.05409 0.01714 0.01450 -0.01231 54 19 O 1S 0.37650 -0.26860 0.60253 -0.07514 0.03253 55 1PX -0.12052 -0.03228 -0.10766 0.01941 0.04355 56 1PY 0.16470 -0.04956 0.16712 -0.03735 -0.03767 57 1PZ 0.08195 -0.06397 0.02550 0.02658 0.02695 6 7 8 9 10 O O O O O Eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 1 1 C 1S -0.24524 0.32370 -0.11607 0.10426 -0.23970 2 1PX -0.09824 -0.13104 0.07620 0.04906 0.01032 3 1PY 0.12295 0.01875 -0.08826 -0.09814 0.15297 4 1PZ 0.15666 0.15605 -0.14319 -0.06520 0.01643 5 2 C 1S 0.29633 0.26671 -0.03582 -0.15591 0.20740 6 1PX -0.03445 -0.05800 -0.02720 0.01881 -0.10560 7 1PY 0.17733 -0.23197 0.22760 -0.01212 0.09706 8 1PZ 0.02411 0.06613 0.00836 -0.07532 0.09050 9 3 H 1S -0.11866 0.19464 -0.05347 0.07263 -0.18826 10 4 H 1S 0.15372 0.17029 -0.00159 -0.11236 0.17839 11 5 C 1S -0.34227 -0.18314 0.24759 0.05047 0.12609 12 1PX 0.09813 -0.10203 0.00254 -0.01029 0.19276 13 1PY 0.07360 -0.08675 -0.17405 -0.09233 0.11266 14 1PZ -0.08381 0.10067 -0.11365 0.11766 -0.14755 15 6 H 1S -0.15246 -0.07896 0.23742 0.02774 0.06704 16 7 C 1S 0.27035 -0.25537 0.27549 0.06040 -0.13388 17 1PX -0.11041 -0.08121 -0.11134 -0.01901 -0.19266 18 1PY -0.09779 -0.05917 0.13595 0.08688 -0.14321 19 1PZ 0.10799 0.08619 0.11270 -0.10233 0.13379 20 8 H 1S 0.11630 -0.10876 0.24163 0.05717 -0.06564 21 9 C 1S 0.11261 -0.15430 -0.22849 -0.10945 0.19208 22 1PX 0.19634 0.21565 0.06629 0.05144 -0.09221 23 1PY 0.01305 0.04646 -0.26853 -0.04872 -0.16431 24 1PZ -0.09724 -0.08855 -0.10869 -0.01810 -0.01151 25 10 C 1S -0.13609 -0.13230 -0.21534 -0.04010 -0.20745 26 1PX -0.08132 0.19061 -0.11383 -0.09259 0.14925 27 1PY -0.14054 0.18848 0.25165 0.06933 -0.01589 28 1PZ 0.04242 -0.07318 0.11917 0.02915 -0.11252 29 11 C 1S 0.37185 0.25458 0.16912 0.11300 -0.22237 30 1PX -0.01784 0.08354 0.10419 0.08032 -0.20430 31 1PY 0.00337 0.03792 -0.12265 -0.03357 -0.03283 32 1PZ 0.01028 -0.03103 -0.08540 -0.04077 0.08542 33 12 C 1S -0.31295 0.32718 0.18728 -0.00603 0.24161 34 1PX 0.02537 0.07359 -0.00958 -0.02974 0.14253 35 1PY 0.02357 0.04503 0.17387 0.03667 0.16556 36 1PZ -0.00889 -0.03439 0.03603 0.01104 -0.07252 37 13 H 1S -0.12303 0.20475 0.08797 -0.01479 0.20935 38 14 H 1S -0.13896 0.15329 0.18642 0.02340 0.16126 39 15 H 1S 0.15983 0.17369 0.08009 0.07278 -0.19777 40 16 H 1S 0.16367 0.12013 0.17987 0.09463 -0.14900 41 17 S 1S 0.03931 -0.02330 -0.10595 0.48120 0.16575 42 1PX 0.03384 -0.03444 -0.01327 0.07362 0.00531 43 1PY 0.00153 -0.05004 0.01704 0.04017 0.00825 44 1PZ 0.01658 -0.04789 0.04669 0.00695 -0.00218 45 1D 0 0.00689 -0.00282 0.00350 0.00719 0.00259 46 1D+1 0.00257 -0.00621 0.00233 0.00842 -0.00204 47 1D-1 0.00546 0.00406 -0.00284 0.00139 -0.00386 48 1D+2 -0.00740 -0.00951 0.00214 -0.01272 0.00273 49 1D-2 -0.00018 -0.00435 0.00466 0.00291 -0.00186 50 18 O 1S -0.07573 -0.00120 0.08742 -0.46270 -0.16780 51 1PX 0.00481 -0.00995 -0.03411 0.22416 0.10033 52 1PY 0.00165 -0.01324 0.01097 -0.01154 -0.01052 53 1PZ 0.01014 -0.01086 0.02850 -0.05859 -0.02766 54 19 O 1S -0.03680 0.04191 0.15459 -0.45778 -0.15020 55 1PX -0.04703 -0.07915 0.08246 -0.15550 0.00454 56 1PY 0.05467 0.00868 -0.12321 0.23760 0.08398 57 1PZ -0.03931 -0.03569 0.01614 0.06132 0.02823 11 12 13 14 15 O O O O O Eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 1 1 C 1S -0.05483 -0.08529 0.15617 0.07020 -0.03014 2 1PX 0.12125 0.01396 0.09563 -0.26195 -0.00263 3 1PY 0.29862 -0.12985 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1.12343 30 1PX 1.04020 31 1PY 1.14639 32 1PZ 1.01837 33 12 C 1S 1.12064 34 1PX 1.11159 35 1PY 1.06723 36 1PZ 1.10426 37 13 H 1S 0.83852 38 14 H 1S 0.83882 39 15 H 1S 0.83952 40 16 H 1S 0.84212 41 17 S 1S 1.88037 42 1PX 0.78409 43 1PY 0.85945 44 1PZ 0.82882 45 1D 0 0.06135 46 1D+1 0.09031 47 1D-1 0.03680 48 1D+2 0.10655 49 1D-2 0.16958 50 18 O 1S 1.87533 51 1PX 1.44515 52 1PY 1.66146 53 1PZ 1.63622 54 19 O 1S 1.88803 55 1PX 1.56118 56 1PY 1.57613 57 1PZ 1.58928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.365454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.994822 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.827472 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.868563 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855823 7 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.351673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829884 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.011087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.899224 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328388 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.403716 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838522 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838819 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839518 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842117 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.817321 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.618155 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614623 Mulliken charges: 1 1 C -0.365454 2 C 0.005178 3 H 0.172528 4 H 0.145182 5 C 0.131437 6 H 0.144177 7 C -0.351673 8 H 0.170116 9 C -0.011087 10 C 0.100776 11 C -0.328388 12 C -0.403716 13 H 0.161478 14 H 0.161181 15 H 0.160482 16 H 0.157883 17 S 1.182679 18 O -0.618155 19 O -0.614623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192926 2 C 0.150359 5 C 0.275613 7 C -0.181558 9 C -0.011087 10 C 0.100776 11 C -0.010024 12 C -0.081056 17 S 1.182679 18 O -0.618155 19 O -0.614623 APT charges: 1 1 C -0.365454 2 C 0.005178 3 H 0.172528 4 H 0.145182 5 C 0.131437 6 H 0.144177 7 C -0.351673 8 H 0.170116 9 C -0.011087 10 C 0.100776 11 C -0.328388 12 C -0.403716 13 H 0.161478 14 H 0.161181 15 H 0.160482 16 H 0.157883 17 S 1.182679 18 O -0.618155 19 O -0.614623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.192926 2 C 0.150359 5 C 0.275613 7 C -0.181558 9 C -0.011087 10 C 0.100776 11 C -0.010024 12 C -0.081056 17 S 1.182679 18 O -0.618155 19 O -0.614623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2919 Y= 0.2792 Z= -0.1551 Tot= 2.3140 N-N= 3.476677381213D+02 E-N=-6.235598242219D+02 KE=-3.449372800283D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172000 -0.922558 2 O -1.110311 -1.033011 3 O -1.071862 -0.922366 4 O -1.016985 -1.022840 5 O -0.993736 -1.003264 6 O -0.901284 -0.908896 7 O -0.849354 -0.862629 8 O -0.774806 -0.770726 9 O -0.751881 -0.640502 10 O -0.718964 -0.717295 11 O -0.635265 -0.627517 12 O -0.611796 -0.578981 13 O -0.603617 -0.598333 14 O -0.586183 -0.502408 15 O -0.550227 -0.402662 16 O -0.544303 -0.464550 17 O -0.526605 -0.514796 18 O -0.521659 -0.443817 19 O -0.514151 -0.521866 20 O -0.493218 -0.477031 21 O -0.475307 -0.383101 22 O -0.456758 -0.434613 23 O -0.445856 -0.382135 24 O -0.437178 -0.394619 25 O -0.427450 -0.344282 26 O -0.404946 -0.392335 27 O -0.373625 -0.365711 28 O -0.352787 -0.275414 29 O -0.312189 -0.338606 30 V -0.030978 -0.298270 31 V -0.017833 -0.156127 32 V 0.012847 -0.149237 33 V 0.025678 -0.271092 34 V 0.048239 -0.214312 35 V 0.079102 -0.189877 36 V 0.096741 -0.092403 37 V 0.131629 -0.220314 38 V 0.135990 -0.224807 39 V 0.149675 -0.238007 40 V 0.165168 -0.182891 41 V 0.170961 -0.214063 42 V 0.186116 -0.243367 43 V 0.194269 -0.207406 44 V 0.204145 -0.186069 45 V 0.208347 -0.241739 46 V 0.209982 -0.239193 47 V 0.212324 -0.228277 48 V 0.217371 -0.243620 49 V 0.220708 -0.239643 50 V 0.223195 -0.232959 51 V 0.228239 -0.247805 52 V 0.234824 -0.248917 53 V 0.267224 -0.068993 54 V 0.277715 -0.125879 55 V 0.283036 -0.106600 56 V 0.289276 -0.108854 57 V 0.319978 -0.042615 Total kinetic energy from orbitals=-3.449372800283D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.131 -15.229 98.994 -19.812 3.182 66.294 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 -0.000087264 0.000034500 0.000153366 2 6 -0.000017541 -0.000077722 0.000002412 3 1 0.000002415 -0.000009095 0.000000894 4 1 0.000005380 0.000014313 -0.000003910 5 6 0.000718130 -0.000363278 0.000462463 6 1 0.000013512 -0.000007071 0.000001881 7 6 -0.001793781 -0.000619642 -0.002875208 8 1 0.000003337 -0.000020269 0.000007217 9 6 -0.000004435 0.000013721 0.000034070 10 6 0.000002169 -0.000022973 0.000000484 11 6 0.000008867 -0.000007567 -0.000008445 12 6 -0.000025821 0.000018249 -0.000019170 13 1 0.000010436 0.000001630 0.000006623 14 1 0.000013185 -0.000004214 0.000006165 15 1 0.000002574 0.000002693 -0.000006007 16 1 0.000002160 0.000004435 -0.000003487 17 16 0.001706446 0.000636327 0.002881448 18 8 0.000139312 -0.000008712 -0.000038049 19 8 -0.000699080 0.000414676 -0.000602747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881448 RMS 0.000668045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009522395 RMS 0.001419489 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07669 0.00223 0.01083 0.01178 0.01259 Eigenvalues --- 0.01715 0.01851 0.01932 0.01935 0.02076 Eigenvalues --- 0.02545 0.02955 0.04248 0.04414 0.04675 Eigenvalues --- 0.05911 0.07379 0.07859 0.08518 0.08579 Eigenvalues --- 0.08775 0.10151 0.10420 0.10668 0.10776 Eigenvalues --- 0.10899 0.14077 0.14705 0.14824 0.15989 Eigenvalues --- 0.18137 0.21678 0.25359 0.25941 0.26471 Eigenvalues --- 0.26838 0.26957 0.27352 0.27941 0.28120 Eigenvalues --- 0.28141 0.36726 0.37792 0.38883 0.45035 Eigenvalues --- 0.49982 0.53973 0.61125 0.75139 0.75979 Eigenvalues --- 0.77387 Eigenvectors required to have negative eigenvalues: R8 R19 D12 D24 R1 1 0.75670 -0.24317 0.18830 -0.18187 0.16935 R5 R3 D14 D6 D15 1 -0.16049 -0.15694 0.15494 -0.14494 0.13798 RFO step: Lambda0=2.088588399D-04 Lambda=-6.53495133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032580 RMS(Int)= 0.00017054 Iteration 2 RMS(Cart)= 0.00029291 RMS(Int)= 0.00006208 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 -0.00062 0.00000 0.00246 0.00249 2.66903 R2 2.05005 0.00001 0.00000 0.00121 0.00121 2.05126 R3 2.62946 -0.00038 0.00000 -0.00633 -0.00629 2.62317 R4 2.06369 -0.00001 0.00000 -0.00016 -0.00016 2.06354 R5 2.62031 -0.00002 0.00000 0.00228 0.00228 2.62258 R6 2.06380 0.00001 0.00000 -0.00143 -0.00143 2.06236 R7 2.81651 -0.00044 0.00000 -0.00383 -0.00382 2.81270 R8 3.59039 -0.00182 0.00000 0.08642 0.08642 3.67681 R9 2.06071 -0.00002 0.00000 0.00221 0.00221 2.06292 R10 2.78877 -0.00015 0.00000 0.00408 0.00403 2.79280 R11 2.81217 -0.00051 0.00000 -0.00034 -0.00038 2.81179 R12 2.53130 0.00002 0.00000 0.00072 0.00072 2.53202 R13 2.53549 0.00001 0.00000 -0.00063 -0.00063 2.53485 R14 2.04318 0.00000 0.00000 -0.00006 -0.00006 2.04312 R15 2.04240 0.00000 0.00000 0.00007 0.00007 2.04247 R16 2.03916 0.00001 0.00000 0.00044 0.00044 2.03961 R17 2.03940 -0.00001 0.00000 0.00016 0.00016 2.03957 R18 2.69860 -0.00014 0.00000 0.00306 0.00306 2.70166 R19 2.78427 0.00026 0.00000 -0.00437 -0.00437 2.77990 A1 2.09938 0.00016 0.00000 -0.00255 -0.00258 2.09681 A2 2.05909 -0.00082 0.00000 0.00143 0.00148 2.06057 A3 2.11389 0.00053 0.00000 0.00087 0.00085 2.11475 A4 2.08168 0.00013 0.00000 0.00087 0.00086 2.08254 A5 2.09381 -0.00025 0.00000 -0.00267 -0.00268 2.09113 A6 2.10053 0.00003 0.00000 0.00097 0.00097 2.10150 A7 2.11370 -0.00061 0.00000 0.00295 0.00277 2.11647 A8 2.08056 0.00147 0.00000 0.00680 0.00653 2.08708 A9 1.71523 -0.00234 0.00000 -0.01607 -0.01601 1.69923 A10 2.04530 -0.00049 0.00000 0.00087 0.00067 2.04597 A11 1.66321 0.00334 0.00000 0.00272 0.00273 1.66594 A12 1.60724 -0.00218 0.00000 -0.02063 -0.02058 1.58666 A13 2.09570 -0.00032 0.00000 -0.00265 -0.00276 2.09294 A14 2.10384 0.00047 0.00000 -0.00486 -0.00511 2.09873 A15 2.03517 -0.00025 0.00000 -0.00182 -0.00194 2.03323 A16 2.01069 -0.00082 0.00000 0.00207 0.00200 2.01270 A17 2.10627 0.00039 0.00000 -0.00075 -0.00072 2.10555 A18 2.16602 0.00045 0.00000 -0.00127 -0.00124 2.16478 A19 2.01160 -0.00014 0.00000 -0.00105 -0.00117 2.01043 A20 2.12130 0.00007 0.00000 -0.00135 -0.00129 2.12002 A21 2.15028 0.00008 0.00000 0.00239 0.00245 2.15273 A22 2.15544 0.00000 0.00000 0.00036 0.00036 2.15580 A23 2.15477 0.00000 0.00000 -0.00023 -0.00023 2.15454 A24 1.97297 -0.00001 0.00000 -0.00013 -0.00013 1.97284 A25 2.15884 0.00000 0.00000 -0.00033 -0.00033 2.15851 A26 2.15325 0.00001 0.00000 0.00068 0.00068 2.15393 A27 1.97103 -0.00001 0.00000 -0.00035 -0.00035 1.97068 A28 2.25103 0.00001 0.00000 -0.00575 -0.00575 2.24528 A29 2.09359 -0.00952 0.00000 -0.01275 -0.01275 2.08084 D1 0.01240 0.00067 0.00000 0.00660 0.00660 0.01900 D2 -3.00132 0.00142 0.00000 0.01386 0.01386 -2.98746 D3 2.99826 -0.00020 0.00000 0.00493 0.00493 3.00319 D4 -0.01546 0.00055 0.00000 0.01218 0.01218 -0.00328 D5 -2.93674 0.00123 0.00000 0.02380 0.02384 -2.91290 D6 0.52663 -0.00002 0.00000 -0.01442 -0.01446 0.51217 D7 -1.16798 0.00357 0.00000 0.01750 0.01752 -1.15046 D8 0.04776 0.00032 0.00000 0.02179 0.02183 0.06959 D9 -2.77205 -0.00094 0.00000 -0.01643 -0.01647 -2.78852 D10 1.81653 0.00265 0.00000 0.01549 0.01550 1.83203 D11 3.03397 -0.00033 0.00000 0.01193 0.01192 3.04589 D12 -0.44816 -0.00070 0.00000 -0.02015 -0.02013 -0.46829 D13 0.02165 0.00042 0.00000 0.01927 0.01926 0.04091 D14 2.82270 0.00005 0.00000 -0.01280 -0.01279 2.80991 D15 -0.56454 0.00008 0.00000 0.02645 0.02650 -0.53804 D16 2.55633 0.00070 0.00000 0.02872 0.02877 2.58510 D17 2.88638 -0.00108 0.00000 -0.01062 -0.01061 2.87577 D18 -0.27594 -0.00047 0.00000 -0.00835 -0.00834 -0.28427 D19 1.19273 -0.00367 0.00000 -0.00301 -0.00303 1.18970 D20 -1.96959 -0.00305 0.00000 -0.00074 -0.00076 -1.97034 D21 0.89931 0.00069 0.00000 -0.00201 -0.00186 0.89745 D22 3.03790 0.00036 0.00000 -0.00159 -0.00159 3.03631 D23 -1.19362 -0.00010 0.00000 -0.00302 -0.00317 -1.19679 D24 0.37697 0.00076 0.00000 0.03185 0.03184 0.40881 D25 -2.76150 0.00015 0.00000 0.03271 0.03271 -2.72879 D26 -3.09380 0.00038 0.00000 0.00072 0.00072 -3.09308 D27 0.05092 -0.00023 0.00000 0.00158 0.00159 0.05250 D28 0.11236 -0.00069 0.00000 -0.03439 -0.03437 0.07799 D29 -3.03242 -0.00007 0.00000 -0.03527 -0.03526 -3.06768 D30 -3.00771 -0.00133 0.00000 -0.03676 -0.03674 -3.04445 D31 0.13070 -0.00071 0.00000 -0.03764 -0.03763 0.09307 D32 -3.10735 -0.00033 0.00000 -0.00282 -0.00282 -3.11017 D33 0.02939 -0.00033 0.00000 -0.00114 -0.00114 0.02825 D34 0.01160 0.00033 0.00000 -0.00030 -0.00030 0.01130 D35 -3.13484 0.00033 0.00000 0.00138 0.00138 -3.13347 D36 3.13881 0.00032 0.00000 -0.00218 -0.00218 3.13663 D37 0.01019 0.00034 0.00000 -0.00184 -0.00184 0.00834 D38 0.00059 -0.00034 0.00000 -0.00124 -0.00124 -0.00064 D39 -3.12803 -0.00032 0.00000 -0.00090 -0.00090 -3.12893 D40 -1.84341 0.00001 0.00000 -0.01259 -0.01259 -1.85600 Item Value Threshold Converged? Maximum Force 0.009522 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.064321 0.001800 NO RMS Displacement 0.020365 0.001200 NO Predicted change in Energy=-2.281209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125781 -1.585271 1.203481 2 6 0 -0.561748 -0.353559 1.739831 3 1 0 -0.526321 -2.518694 1.586304 4 1 0 -1.290291 -0.352450 2.553242 5 6 0 0.667984 -1.557383 0.065045 6 1 0 0.859480 -2.462273 -0.514233 7 6 0 -0.189352 0.835534 1.128769 8 1 0 -0.597068 1.782725 1.486953 9 6 0 1.557045 -0.389593 -0.182371 10 6 0 1.061982 0.910288 0.346000 11 6 0 2.724880 -0.543644 -0.820905 12 6 0 1.692248 2.076832 0.142890 13 1 0 2.609147 2.171826 -0.418526 14 1 0 1.340231 3.018692 0.535134 15 1 0 3.418526 0.266027 -1.000400 16 1 0 3.072006 -1.491452 -1.207373 17 16 0 -1.399436 0.382093 -0.776801 18 8 0 -2.756318 0.512328 -0.345717 19 8 0 -0.667984 -0.837630 -1.152672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412392 0.000000 3 H 1.085479 2.170860 0.000000 4 H 2.167438 1.091978 2.492234 0.000000 5 C 1.388120 2.401321 2.159795 3.387895 0.000000 6 H 2.165736 3.398141 2.517118 4.299101 1.091356 7 C 2.422791 1.387811 3.402019 2.156965 2.755465 8 H 3.412604 2.151489 4.303148 2.485258 3.844282 9 C 2.486390 2.861021 3.464347 3.948707 1.488415 10 C 2.893764 2.485271 3.977308 3.464046 2.514671 11 C 3.648204 4.170782 4.501754 5.248145 2.458332 12 C 4.223870 3.679337 5.303240 4.539466 3.776599 13 H 4.922044 4.592456 5.987611 5.514436 4.231898 14 H 4.877741 4.054738 5.937308 4.728320 4.649018 15 H 4.565797 4.871892 5.477913 5.931598 3.467777 16 H 4.005853 4.815078 4.669884 5.871047 2.720793 17 S 3.068262 2.752515 3.842025 3.411840 2.957109 18 O 3.704006 3.148874 4.229975 3.361702 4.022222 19 O 2.530694 2.934652 3.216837 3.788993 1.945685 6 7 8 9 10 6 H 0.000000 7 C 3.830801 0.000000 8 H 4.913887 1.091650 0.000000 9 C 2.211952 2.503982 3.485084 0.000000 10 C 3.486427 1.477887 2.194394 1.487936 0.000000 11 C 2.693493 3.767772 4.666213 1.339887 2.498162 12 C 4.661415 2.460324 2.670950 2.491451 1.341385 13 H 4.954328 3.465746 3.749942 2.779129 2.137686 14 H 5.601185 2.730972 2.487308 3.489732 2.135079 15 H 3.772094 4.227822 4.961078 2.136380 2.789474 16 H 2.513605 4.637766 5.607293 2.135375 3.495929 17 S 3.641711 2.302413 2.780314 3.112816 2.756492 18 O 4.685151 2.977900 3.104022 4.409676 3.900802 19 O 2.319529 2.869414 3.720068 2.468395 2.879933 11 12 13 14 15 11 C 0.000000 12 C 2.976932 0.000000 13 H 2.747559 1.079313 0.000000 14 H 4.055408 1.079292 1.799110 0.000000 15 H 1.081171 2.750666 2.150754 3.775492 0.000000 16 H 1.080830 4.057042 3.775728 5.135832 1.803232 17 S 4.227164 3.643691 4.404571 4.022264 4.824544 18 O 5.602180 4.740902 5.616712 4.882569 6.214336 19 O 3.421699 3.967778 4.509477 4.663993 4.235659 16 17 18 19 16 H 0.000000 17 S 4.867171 0.000000 18 O 6.223098 1.429659 0.000000 19 O 3.797104 1.471062 2.614326 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 -0.117811 -1.607057 1.175535 2 6 0 -0.571331 -0.388115 1.726310 3 1 0 -0.510828 -2.550273 1.541793 4 1 0 -1.305844 -0.406801 2.534119 5 6 0 0.684003 -1.553943 0.043656 6 1 0 0.889777 -2.448170 -0.547169 7 6 0 -0.207592 0.813737 1.135323 8 1 0 -0.628398 1.751103 1.504060 9 6 0 1.561904 -0.373016 -0.180133 10 6 0 1.048599 0.913552 0.363202 11 6 0 2.736067 -0.504978 -0.811975 12 6 0 1.667414 2.089755 0.181739 13 1 0 2.587338 2.202930 -0.371297 14 1 0 1.302110 3.021906 0.584875 15 1 0 3.422027 0.314762 -0.974504 16 1 0 3.096504 -1.443213 -1.209459 17 16 0 -1.398447 0.374806 -0.785695 18 8 0 -2.759841 0.483900 -0.363049 19 8 0 -0.650790 -0.831244 -1.173605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5602781 0.9428011 0.8586437 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 347.7892246950 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008420 0.002490 -0.004461 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644254784379E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0002 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 -0.000198075 0.000046843 0.000182373 2 6 0.000021286 -0.000236905 0.000120749 3 1 0.000016733 -0.000001107 0.000010453 4 1 0.000009561 -0.000002133 0.000009617 5 6 0.000034628 0.000103871 -0.000076575 6 1 0.000053792 -0.000078817 0.000016945 7 6 0.000058674 0.000153499 0.000001311 8 1 0.000045899 0.000065617 0.000111858 9 6 0.000137700 0.000009219 -0.000066970 10 6 0.000040777 0.000012875 0.000034564 11 6 -0.000019936 0.000016213 -0.000016412 12 6 0.000020635 -0.000015844 0.000023076 13 1 -0.000002173 -0.000001847 0.000001871 14 1 0.000001786 -0.000001274 -0.000001056 15 1 -0.000003538 0.000001184 -0.000003068 16 1 0.000000949 -0.000000240 0.000002799 17 16 -0.000194394 0.000075749 -0.000233865 18 8 -0.000062192 -0.000002312 0.000010448 19 8 0.000037888 -0.000144592 -0.000128120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236905 RMS 0.000082643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908345 RMS 0.000153241 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.07858 0.00177 0.01085 0.01188 0.01257 Eigenvalues --- 0.01719 0.01868 0.01931 0.01942 0.02072 Eigenvalues --- 0.02544 0.02951 0.04250 0.04415 0.04680 Eigenvalues --- 0.05911 0.07451 0.07860 0.08518 0.08580 Eigenvalues --- 0.08798 0.10148 0.10418 0.10668 0.10776 Eigenvalues --- 0.10897 0.14081 0.14705 0.14821 0.15996 Eigenvalues --- 0.18160 0.21696 0.25439 0.25942 0.26475 Eigenvalues --- 0.26838 0.26957 0.27351 0.27941 0.28120 Eigenvalues --- 0.28143 0.36725 0.37792 0.38885 0.45035 Eigenvalues --- 0.49993 0.53975 0.61141 0.75265 0.76053 Eigenvalues --- 0.77453 Eigenvectors required to have negative eigenvalues: R8 R19 D12 D24 R1 1 -0.76380 0.24259 -0.18137 0.17227 -0.16863 R5 R3 D14 D6 D15 1 0.15916 0.15635 -0.14894 0.14618 -0.14230 RFO step: Lambda0=1.606497160D-06 Lambda=-6.33513736D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629697 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66903 -0.00004 0.00000 -0.00074 -0.00074 2.66829 R2 2.05126 0.00000 0.00000 -0.00008 -0.00008 2.05118 R3 2.62317 0.00027 0.00000 0.00093 0.00093 2.62409 R4 2.06354 0.00000 0.00000 -0.00003 -0.00003 2.06351 R5 2.62258 0.00021 0.00000 0.00053 0.00053 2.62312 R6 2.06236 0.00007 0.00000 0.00041 0.00041 2.06278 R7 2.81270 0.00012 0.00000 0.00024 0.00024 2.81293 R8 3.67681 0.00034 0.00000 -0.00447 -0.00447 3.67234 R9 2.06292 0.00008 0.00000 0.00015 0.00015 2.06307 R10 2.79280 0.00008 0.00000 -0.00009 -0.00010 2.79271 R11 2.81179 0.00007 0.00000 0.00002 0.00002 2.81181 R12 2.53202 -0.00001 0.00000 -0.00001 -0.00001 2.53201 R13 2.53485 -0.00001 0.00000 0.00002 0.00002 2.53487 R14 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03961 0.00000 0.00000 -0.00002 -0.00002 2.03958 R17 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.70166 0.00006 0.00000 0.00008 0.00008 2.70174 R19 2.77990 0.00013 0.00000 0.00104 0.00104 2.78094 A1 2.09681 -0.00001 0.00000 0.00057 0.00057 2.09737 A2 2.06057 0.00007 0.00000 -0.00008 -0.00008 2.06049 A3 2.11475 -0.00005 0.00000 -0.00032 -0.00032 2.11442 A4 2.08254 0.00000 0.00000 0.00035 0.00035 2.08289 A5 2.09113 0.00001 0.00000 -0.00020 -0.00020 2.09093 A6 2.10150 0.00000 0.00000 -0.00009 -0.00009 2.10141 A7 2.11647 0.00004 0.00000 -0.00108 -0.00108 2.11539 A8 2.08708 -0.00012 0.00000 0.00084 0.00083 2.08792 A9 1.69923 0.00026 0.00000 0.00121 0.00121 1.70043 A10 2.04597 0.00004 0.00000 -0.00034 -0.00034 2.04563 A11 1.66594 -0.00034 0.00000 0.00092 0.00092 1.66686 A12 1.58666 0.00023 0.00000 -0.00002 -0.00002 1.58664 A13 2.09294 0.00002 0.00000 -0.00034 -0.00034 2.09260 A14 2.09873 -0.00005 0.00000 -0.00053 -0.00053 2.09819 A15 2.03323 0.00002 0.00000 -0.00019 -0.00019 2.03304 A16 2.01270 0.00003 0.00000 -0.00033 -0.00034 2.01236 A17 2.10555 0.00000 0.00000 0.00020 0.00020 2.10575 A18 2.16478 -0.00004 0.00000 0.00016 0.00017 2.16494 A19 2.01043 0.00005 0.00000 0.00030 0.00029 2.01072 A20 2.12002 -0.00001 0.00000 -0.00018 -0.00018 2.11984 A21 2.15273 -0.00004 0.00000 -0.00012 -0.00012 2.15261 A22 2.15580 0.00000 0.00000 -0.00001 -0.00001 2.15579 A23 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A24 1.97284 0.00000 0.00000 0.00002 0.00002 1.97287 A25 2.15851 0.00000 0.00000 0.00004 0.00004 2.15855 A26 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.24528 -0.00002 0.00000 -0.00057 -0.00057 2.24471 A29 2.08084 0.00091 0.00000 -0.00021 -0.00021 2.08063 D1 0.01900 -0.00006 0.00000 -0.00152 -0.00152 0.01748 D2 -2.98746 -0.00015 0.00000 -0.00207 -0.00207 -2.98954 D3 3.00319 0.00005 0.00000 -0.00036 -0.00035 3.00284 D4 -0.00328 -0.00003 0.00000 -0.00090 -0.00090 -0.00418 D5 -2.91290 -0.00016 0.00000 -0.00288 -0.00288 -2.91578 D6 0.51217 0.00001 0.00000 -0.00044 -0.00044 0.51173 D7 -1.15046 -0.00039 0.00000 -0.00127 -0.00127 -1.15173 D8 0.06959 -0.00004 0.00000 -0.00162 -0.00162 0.06797 D9 -2.78852 0.00013 0.00000 0.00082 0.00082 -2.78770 D10 1.83203 -0.00027 0.00000 -0.00001 -0.00001 1.83202 D11 3.04589 0.00009 0.00000 0.00164 0.00164 3.04753 D12 -0.46829 0.00004 0.00000 -0.00166 -0.00166 -0.46995 D13 0.04091 0.00001 0.00000 0.00105 0.00105 0.04196 D14 2.80991 -0.00004 0.00000 -0.00225 -0.00225 2.80766 D15 -0.53804 -0.00001 0.00000 0.00470 0.00470 -0.53334 D16 2.58510 -0.00008 0.00000 0.00644 0.00644 2.59155 D17 2.87577 0.00015 0.00000 0.00717 0.00717 2.88294 D18 -0.28427 0.00008 0.00000 0.00892 0.00892 -0.27536 D19 1.18970 0.00041 0.00000 0.00617 0.00617 1.19587 D20 -1.97034 0.00034 0.00000 0.00791 0.00791 -1.96243 D21 0.89745 -0.00007 0.00000 0.00092 0.00092 0.89837 D22 3.03631 -0.00005 0.00000 0.00024 0.00024 3.03655 D23 -1.19679 -0.00001 0.00000 -0.00004 -0.00004 -1.19683 D24 0.40881 -0.00004 0.00000 0.00581 0.00581 0.41463 D25 -2.72879 0.00003 0.00000 0.00713 0.00713 -2.72166 D26 -3.09308 -0.00009 0.00000 0.00259 0.00259 -3.09048 D27 0.05250 -0.00002 0.00000 0.00391 0.00391 0.05642 D28 0.07799 0.00005 0.00000 -0.00700 -0.00699 0.07099 D29 -3.06768 -0.00003 0.00000 -0.00834 -0.00834 -3.07602 D30 -3.04445 0.00012 0.00000 -0.00881 -0.00881 -3.05326 D31 0.09307 0.00005 0.00000 -0.01015 -0.01015 0.08292 D32 -3.11017 0.00004 0.00000 -0.00168 -0.00168 -3.11184 D33 0.02825 0.00004 0.00000 -0.00161 -0.00161 0.02664 D34 0.01130 -0.00004 0.00000 0.00022 0.00022 0.01152 D35 -3.13347 -0.00004 0.00000 0.00028 0.00028 -3.13318 D36 3.13663 -0.00004 0.00000 -0.00126 -0.00126 3.13537 D37 0.00834 -0.00004 0.00000 -0.00130 -0.00130 0.00705 D38 -0.00064 0.00004 0.00000 0.00017 0.00017 -0.00048 D39 -3.12893 0.00004 0.00000 0.00013 0.00013 -3.12880 D40 -1.85600 -0.00002 0.00000 0.00002 0.00002 -1.85598 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.020254 0.001800 NO RMS Displacement 0.006297 0.001200 NO Predicted change in Energy=-2.364309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126232 -1.583293 1.206154 2 6 0 -0.563424 -0.351305 1.739833 3 1 0 -0.524838 -2.516669 1.590981 4 1 0 -1.292468 -0.348926 2.552773 5 6 0 0.668154 -1.556730 0.067522 6 1 0 0.862287 -2.463803 -0.507859 7 6 0 -0.190851 0.837102 1.126906 8 1 0 -0.598470 1.784767 1.484186 9 6 0 1.556181 -0.388687 -0.183149 10 6 0 1.062480 0.910861 0.347340 11 6 0 2.720764 -0.541922 -0.827777 12 6 0 1.696531 2.076346 0.149926 13 1 0 2.615600 2.170641 -0.408025 14 1 0 1.345611 3.017935 0.543783 15 1 0 3.412770 0.268299 -1.011118 16 1 0 3.066615 -1.489534 -1.215874 17 16 0 -1.399111 0.376850 -0.781698 18 8 0 -2.756703 0.506266 -0.352467 19 8 0 -0.665666 -0.843802 -1.152785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411999 0.000000 3 H 1.085436 2.170817 0.000000 4 H 2.167291 1.091963 2.492672 0.000000 5 C 1.388610 2.401344 2.160009 3.388112 0.000000 6 H 2.165713 3.398149 2.516355 4.299203 1.091574 7 C 2.422553 1.388093 3.402160 2.157155 2.755107 8 H 3.412350 2.151601 4.303391 2.485187 3.844070 9 C 2.487521 2.862164 3.465038 3.949893 1.488540 10 C 2.893337 2.485088 3.976705 3.463637 2.514517 11 C 3.650578 4.173110 4.503771 5.250848 2.458578 12 C 4.222681 3.678137 5.301595 4.537591 3.776717 13 H 4.920897 4.591263 5.985754 5.512489 4.232255 14 H 4.876100 4.052990 5.935238 4.725596 4.649014 15 H 4.568284 4.874603 5.480120 5.934775 3.468012 16 H 4.008650 4.817566 4.672469 5.874120 2.721072 17 S 3.068214 2.754396 3.842709 3.414209 2.955248 18 O 3.703368 3.150178 4.230408 3.363891 4.020198 19 O 2.530302 2.936025 3.216608 3.790639 1.943320 6 7 8 9 10 6 H 0.000000 7 C 3.831127 0.000000 8 H 4.914509 1.091728 0.000000 9 C 2.212020 2.504181 3.485173 0.000000 10 C 3.487090 1.477837 2.194285 1.487946 0.000000 11 C 2.692566 3.768288 4.666473 1.339881 2.498276 12 C 4.662789 2.460168 2.670637 2.491390 1.341398 13 H 4.956020 3.465617 3.749614 2.779046 2.137709 14 H 5.602589 2.730711 2.486869 3.489677 2.135068 15 H 3.771287 4.228565 4.961478 2.136372 2.789651 16 H 2.511880 4.638203 5.607514 2.135367 3.496010 17 S 3.641184 2.305318 2.785226 3.110957 2.760312 18 O 4.684287 2.980200 3.108991 4.408013 3.903792 19 O 2.318399 2.871911 3.723910 2.466561 2.883696 11 12 13 14 15 11 C 0.000000 12 C 2.976623 0.000000 13 H 2.746861 1.079300 0.000000 14 H 4.055219 1.079286 1.799088 0.000000 15 H 1.081176 2.750006 2.148978 3.775098 0.000000 16 H 1.080833 4.056850 3.775303 5.135710 1.803253 17 S 4.221330 3.652288 4.413073 4.033079 4.818569 18 O 5.597076 4.748562 5.624488 4.892927 6.209094 19 O 3.415357 3.975461 4.517547 4.672964 4.229713 16 17 18 19 16 H 0.000000 17 S 4.859485 0.000000 18 O 6.216085 1.429701 0.000000 19 O 3.788253 1.471611 2.614503 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 -0.122590 -1.595724 1.189870 2 6 0 -0.572132 -0.371324 1.730701 3 1 0 -0.516629 -2.535075 1.564732 4 1 0 -1.306129 -0.380853 2.539119 5 6 0 0.678523 -1.554148 0.056411 6 1 0 0.882870 -2.455102 -0.525016 7 6 0 -0.204615 0.824691 1.129634 8 1 0 -0.621406 1.766425 1.491979 9 6 0 1.559405 -0.377632 -0.179402 10 6 0 1.052878 0.913936 0.358434 11 6 0 2.729008 -0.517107 -0.818038 12 6 0 1.679489 2.085600 0.174288 13 1 0 2.601229 2.191137 -0.377206 14 1 0 1.319217 3.021380 0.573509 15 1 0 3.416113 0.299625 -0.990602 16 1 0 3.084220 -1.458993 -1.211578 17 16 0 -1.397751 0.370984 -0.790020 18 8 0 -2.758861 0.486961 -0.368152 19 8 0 -0.653047 -0.841217 -1.166349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584582 0.9420936 0.8591314 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 347.7586048623 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003649 -0.000257 0.001474 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) = 0.644073350566E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0002 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 0.000041845 -0.000003931 -0.000018812 2 6 -0.000012054 0.000024519 -0.000029100 3 1 -0.000003421 0.000002337 -0.000001523 4 1 -0.000001502 0.000000252 -0.000002557 5 6 -0.000031357 -0.000017992 -0.000013200 6 1 -0.000000492 0.000008460 0.000004413 7 6 -0.000005402 -0.000015877 0.000010777 8 1 -0.000011257 -0.000011070 -0.000022928 9 6 -0.000005307 -0.000008280 -0.000006756 10 6 -0.000021381 0.000004658 -0.000004435 11 6 0.000002497 0.000000985 0.000012716 12 6 -0.000005419 -0.000005230 -0.000011606 13 1 -0.000000627 -0.000001319 0.000000353 14 1 -0.000000311 -0.000000265 0.000000369 15 1 -0.000001024 0.000000002 0.000001267 16 1 -0.000000447 -0.000000225 -0.000000262 17 16 0.000042930 -0.000007206 0.000041731 18 8 0.000010555 0.000000543 0.000000637 19 8 0.000002173 0.000029638 0.000038914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042930 RMS 0.000015469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183324 RMS 0.000032086 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.07919 0.00154 0.01086 0.01190 0.01258 Eigenvalues --- 0.01719 0.01871 0.01931 0.01943 0.02073 Eigenvalues --- 0.02551 0.02951 0.04251 0.04415 0.04681 Eigenvalues --- 0.05911 0.07511 0.07860 0.08518 0.08580 Eigenvalues --- 0.08805 0.10148 0.10419 0.10669 0.10776 Eigenvalues --- 0.10897 0.14083 0.14705 0.14819 0.16002 Eigenvalues --- 0.18166 0.21697 0.25467 0.25943 0.26477 Eigenvalues --- 0.26838 0.26957 0.27351 0.27941 0.28120 Eigenvalues --- 0.28145 0.36725 0.37793 0.38885 0.45035 Eigenvalues --- 0.49999 0.53977 0.61148 0.75317 0.76097 Eigenvalues --- 0.77499 Eigenvectors required to have negative eigenvalues: R8 R19 D12 D24 R1 1 -0.76234 0.24277 -0.18350 0.18094 -0.16877 R5 R3 D14 D6 D25 1 0.15929 0.15622 -0.15117 0.14408 0.13635 RFO step: Lambda0=9.812301375D-08 Lambda=-3.44155485D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199733 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66829 0.00000 0.00000 0.00013 0.00013 2.66842 R2 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R3 2.62409 -0.00004 0.00000 -0.00014 -0.00014 2.62395 R4 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R5 2.62312 -0.00003 0.00000 -0.00012 -0.00012 2.62300 R6 2.06278 -0.00001 0.00000 -0.00006 -0.00006 2.06271 R7 2.81293 -0.00002 0.00000 -0.00001 -0.00001 2.81292 R8 3.67234 -0.00008 0.00000 0.00055 0.00055 3.67289 R9 2.06307 -0.00001 0.00000 -0.00003 -0.00003 2.06304 R10 2.79271 -0.00001 0.00000 -0.00002 -0.00002 2.79269 R11 2.81181 -0.00001 0.00000 0.00004 0.00004 2.81185 R12 2.53201 -0.00001 0.00000 -0.00002 -0.00002 2.53198 R13 2.53487 -0.00001 0.00000 0.00000 0.00000 2.53487 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70174 -0.00001 0.00000 -0.00004 -0.00004 2.70171 R19 2.78094 -0.00002 0.00000 -0.00020 -0.00020 2.78074 A1 2.09737 0.00000 0.00000 -0.00011 -0.00011 2.09726 A2 2.06049 -0.00001 0.00000 0.00002 0.00002 2.06052 A3 2.11442 0.00001 0.00000 0.00006 0.00006 2.11449 A4 2.08289 0.00000 0.00000 -0.00008 -0.00008 2.08281 A5 2.09093 0.00000 0.00000 0.00009 0.00009 2.09102 A6 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A7 2.11539 -0.00001 0.00000 0.00019 0.00019 2.11558 A8 2.08792 0.00003 0.00000 -0.00026 -0.00026 2.08766 A9 1.70043 -0.00005 0.00000 -0.00016 -0.00016 1.70028 A10 2.04563 -0.00001 0.00000 0.00007 0.00007 2.04570 A11 1.66686 0.00008 0.00000 -0.00004 -0.00004 1.66683 A12 1.58664 -0.00006 0.00000 0.00018 0.00018 1.58683 A13 2.09260 0.00000 0.00000 0.00008 0.00008 2.09268 A14 2.09819 0.00001 0.00000 0.00021 0.00021 2.09841 A15 2.03304 0.00000 0.00000 0.00005 0.00005 2.03309 A16 2.01236 -0.00002 0.00000 0.00000 0.00000 2.01236 A17 2.10575 0.00001 0.00000 0.00002 0.00002 2.10577 A18 2.16494 0.00001 0.00000 -0.00003 -0.00003 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11984 0.00001 0.00000 0.00008 0.00008 2.11992 A21 2.15261 -0.00001 0.00000 -0.00008 -0.00008 2.15253 A22 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A23 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.24471 0.00001 0.00000 0.00016 0.00016 2.24487 A29 2.08063 -0.00018 0.00000 0.00016 0.00016 2.08079 D1 0.01748 0.00002 0.00000 0.00038 0.00038 0.01787 D2 -2.98954 0.00003 0.00000 0.00038 0.00038 -2.98915 D3 3.00284 -0.00001 0.00000 0.00018 0.00018 3.00302 D4 -0.00418 0.00001 0.00000 0.00018 0.00018 -0.00400 D5 -2.91578 0.00003 0.00000 0.00023 0.00023 -2.91555 D6 0.51173 0.00000 0.00000 0.00021 0.00021 0.51194 D7 -1.15173 0.00009 0.00000 0.00014 0.00014 -1.15159 D8 0.06797 0.00000 0.00000 0.00002 0.00002 0.06799 D9 -2.78770 -0.00003 0.00000 0.00000 0.00000 -2.78771 D10 1.83202 0.00007 0.00000 -0.00008 -0.00008 1.83194 D11 3.04753 -0.00002 0.00000 -0.00026 -0.00026 3.04727 D12 -0.46995 0.00000 0.00000 0.00078 0.00078 -0.46917 D13 0.04196 0.00000 0.00000 -0.00026 -0.00026 0.04170 D14 2.80766 0.00001 0.00000 0.00078 0.00078 2.80845 D15 -0.53334 0.00000 0.00000 -0.00164 -0.00164 -0.53498 D16 2.59155 0.00001 0.00000 -0.00226 -0.00226 2.58929 D17 2.88294 -0.00003 0.00000 -0.00168 -0.00168 2.88126 D18 -0.27536 -0.00001 0.00000 -0.00230 -0.00230 -0.27765 D19 1.19587 -0.00008 0.00000 -0.00174 -0.00174 1.19413 D20 -1.96243 -0.00007 0.00000 -0.00236 -0.00236 -1.96479 D21 0.89837 0.00002 0.00000 -0.00027 -0.00027 0.89810 D22 3.03655 0.00002 0.00000 -0.00011 -0.00011 3.03645 D23 -1.19683 0.00001 0.00000 -0.00002 -0.00002 -1.19685 D24 0.41463 0.00000 0.00000 -0.00218 -0.00218 0.41245 D25 -2.72166 -0.00001 0.00000 -0.00257 -0.00257 -2.72423 D26 -3.09048 0.00002 0.00000 -0.00117 -0.00117 -3.09165 D27 0.05642 0.00000 0.00000 -0.00156 -0.00156 0.05486 D28 0.07099 -0.00001 0.00000 0.00249 0.00249 0.07348 D29 -3.07602 0.00001 0.00000 0.00289 0.00289 -3.07313 D30 -3.05326 -0.00002 0.00000 0.00313 0.00313 -3.05012 D31 0.08292 -0.00001 0.00000 0.00353 0.00353 0.08645 D32 -3.11184 -0.00001 0.00000 0.00053 0.00053 -3.11131 D33 0.02664 -0.00001 0.00000 0.00053 0.00053 0.02716 D34 0.01152 0.00001 0.00000 -0.00014 -0.00014 0.01138 D35 -3.13318 0.00001 0.00000 -0.00015 -0.00015 -3.13333 D36 3.13537 0.00001 0.00000 0.00039 0.00039 3.13576 D37 0.00705 0.00001 0.00000 0.00041 0.00041 0.00745 D38 -0.00048 -0.00001 0.00000 -0.00003 -0.00003 -0.00051 D39 -3.12880 -0.00001 0.00000 -0.00002 -0.00002 -3.12882 D40 -1.85598 0.00001 0.00000 0.00017 0.00017 -1.85580 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006791 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-1.230165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126288 -1.583845 1.205264 2 6 0 -0.562905 -0.352019 1.739966 3 1 0 -0.525401 -2.517282 1.589429 4 1 0 -1.291663 -0.350045 2.553167 5 6 0 0.667844 -1.556790 0.066559 6 1 0 0.861427 -2.463349 -0.509754 7 6 0 -0.190232 0.836694 1.127831 8 1 0 -0.597598 1.784207 1.485753 9 6 0 1.556383 -0.388904 -0.182978 10 6 0 1.062281 0.910725 0.346993 11 6 0 2.722034 -0.542411 -0.825583 12 6 0 1.695162 2.076511 0.147627 13 1 0 2.613428 2.170961 -0.411618 14 1 0 1.344039 3.018210 0.541038 15 1 0 3.414613 0.267622 -1.007575 16 1 0 3.068267 -1.490071 -1.213219 17 16 0 -1.399265 0.378342 -0.780569 18 8 0 -2.756655 0.507907 -0.350811 19 8 0 -0.666242 -0.842067 -1.152869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412069 0.000000 3 H 1.085439 2.170814 0.000000 4 H 2.167304 1.091966 2.492562 0.000000 5 C 1.388534 2.401356 2.159979 3.388086 0.000000 6 H 2.165731 3.398187 2.516499 4.299225 1.091540 7 C 2.422621 1.388031 3.402140 2.157100 2.755242 8 H 3.412416 2.151578 4.303344 2.485183 3.844180 9 C 2.487264 2.861897 3.464858 3.949604 1.488533 10 C 2.893476 2.485180 3.976884 3.463784 2.514529 11 C 3.649912 4.172423 4.503135 5.250021 2.458572 12 C 4.223089 3.678609 5.302134 4.538273 3.776616 13 H 4.921272 4.591713 5.986322 5.513181 4.232030 14 H 4.876676 4.053678 5.935958 4.726599 4.648978 15 H 4.567555 4.873765 5.479400 5.933754 3.467994 16 H 4.007871 4.816832 4.671664 5.873186 2.721087 17 S 3.068254 2.754273 3.842547 3.414077 2.955555 18 O 3.703461 3.150136 4.230224 3.363833 4.020493 19 O 2.530331 2.935867 3.216578 3.790507 1.943610 6 7 8 9 10 6 H 0.000000 7 C 3.831182 0.000000 8 H 4.914523 1.091713 0.000000 9 C 2.212029 2.504192 3.485212 0.000000 10 C 3.486938 1.477829 2.194297 1.487965 0.000000 11 C 2.692881 3.768163 4.666410 1.339868 2.498263 12 C 4.662359 2.460216 2.670725 2.491350 1.341396 13 H 4.955398 3.465644 3.749704 2.778944 2.137696 14 H 5.602193 2.730811 2.487007 3.489657 2.135072 15 H 3.771576 4.228323 4.961305 2.136353 2.789606 16 H 2.512425 4.638121 5.607487 2.135359 3.496007 17 S 3.641329 2.305176 2.784841 3.111533 2.759354 18 O 4.684458 2.980102 3.108607 4.408484 3.903007 19 O 2.318604 2.871657 3.723487 2.467003 2.882647 11 12 13 14 15 11 C 0.000000 12 C 2.976635 0.000000 13 H 2.746917 1.079300 0.000000 14 H 4.055187 1.079285 1.799092 0.000000 15 H 1.081175 2.750106 2.149364 3.775078 0.000000 16 H 1.080832 4.056824 3.775261 5.135657 1.803254 17 S 4.223140 3.649767 4.410364 4.030045 4.820499 18 O 5.598625 4.746328 5.622031 4.890062 6.210767 19 O 3.417209 3.973111 4.514867 4.670362 4.231535 16 17 18 19 16 H 0.000000 17 S 4.861789 0.000000 18 O 6.218149 1.429681 0.000000 19 O 3.790792 1.471506 2.614490 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 -0.121376 -1.599011 1.185667 2 6 0 -0.571721 -0.376244 1.729695 3 1 0 -0.515099 -2.539514 1.557976 4 1 0 -1.305662 -0.388429 2.538133 5 6 0 0.679776 -1.554016 0.052460 6 1 0 0.884639 -2.453151 -0.531532 7 6 0 -0.205118 0.821563 1.131789 8 1 0 -0.622697 1.762044 1.496425 9 6 0 1.560070 -0.376350 -0.179734 10 6 0 1.051704 0.913783 0.359862 11 6 0 2.731057 -0.513748 -0.816254 12 6 0 1.676052 2.086721 0.176155 13 1 0 2.597055 2.194371 -0.376160 14 1 0 1.314533 3.021503 0.576584 15 1 0 3.417970 0.303791 -0.985723 16 1 0 3.087699 -1.454588 -1.211000 17 16 0 -1.398021 0.372186 -0.788856 18 8 0 -2.759173 0.486167 -0.366648 19 8 0 -0.652422 -0.838315 -1.168458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588576 0.9422476 0.8589951 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 347.7634707325 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001062 0.000051 -0.000397 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061762182E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0002 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 0.000002848 -0.000000796 -0.000002054 2 6 -0.000000255 0.000003376 -0.000001810 3 1 -0.000000170 0.000000128 0.000000076 4 1 -0.000000210 0.000000138 -0.000000183 5 6 -0.000002252 -0.000001259 -0.000000753 6 1 0.000001630 -0.000000279 0.000001714 7 6 -0.000001746 -0.000003255 -0.000002582 8 1 -0.000001467 -0.000001305 -0.000002961 9 6 -0.000001248 -0.000000578 0.000001891 10 6 -0.000000790 0.000000002 -0.000000095 11 6 -0.000000859 0.000000100 -0.000001869 12 6 0.000000537 0.000000023 0.000001056 13 1 0.000000080 0.000000023 0.000000020 14 1 -0.000000065 0.000000029 -0.000000045 15 1 0.000000010 0.000000037 -0.000000053 16 1 0.000000038 -0.000000022 0.000000064 17 16 0.000003567 0.000000387 0.000005705 18 8 0.000000910 0.000000048 -0.000000087 19 8 -0.000000556 0.000003202 0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005705 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020214 RMS 0.000003539 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.08030 0.00208 0.01085 0.01184 0.01257 Eigenvalues --- 0.01717 0.01851 0.01930 0.01937 0.02071 Eigenvalues --- 0.02552 0.02951 0.04251 0.04415 0.04681 Eigenvalues --- 0.05911 0.07543 0.07862 0.08518 0.08580 Eigenvalues --- 0.08817 0.10148 0.10419 0.10669 0.10776 Eigenvalues --- 0.10897 0.14086 0.14705 0.14820 0.16008 Eigenvalues --- 0.18173 0.21701 0.25509 0.25945 0.26479 Eigenvalues --- 0.26838 0.26957 0.27351 0.27941 0.28120 Eigenvalues --- 0.28147 0.36725 0.37794 0.38886 0.45035 Eigenvalues --- 0.50004 0.53978 0.61157 0.75352 0.76135 Eigenvalues --- 0.77539 Eigenvectors required to have negative eigenvalues: R8 R19 D12 D24 R1 1 -0.76716 0.24242 -0.17892 0.17436 -0.16847 R5 R3 D14 D6 D15 1 0.15856 0.15595 -0.14744 0.14462 -0.13635 RFO step: Lambda0=1.100344371D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030338 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 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R2 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R3 2.62395 0.00000 0.00000 -0.00002 -0.00002 2.62393 R4 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R5 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R6 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R7 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R8 3.67289 -0.00001 0.00000 0.00018 0.00018 3.67307 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.78074 0.00000 0.00000 -0.00002 -0.00002 2.78073 A1 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A2 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 A3 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A4 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A5 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A6 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A7 2.11558 0.00000 0.00000 -0.00001 -0.00001 2.11557 A8 2.08766 0.00000 0.00000 0.00004 0.00004 2.08770 A9 1.70028 -0.00001 0.00000 -0.00004 -0.00004 1.70024 A10 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A11 1.66683 0.00001 0.00000 0.00008 0.00008 1.66691 A12 1.58683 -0.00001 0.00000 -0.00012 -0.00012 1.58671 A13 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A14 2.09841 0.00000 0.00000 -0.00003 -0.00003 2.09838 A15 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A16 2.01236 0.00000 0.00000 0.00002 0.00002 2.01238 A17 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A18 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16490 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08079 -0.00002 0.00000 -0.00002 -0.00002 2.08077 D1 0.01787 0.00000 0.00000 -0.00005 -0.00005 0.01782 D2 -2.98915 0.00000 0.00000 -0.00004 -0.00004 -2.98920 D3 3.00302 0.00000 0.00000 -0.00007 -0.00007 3.00295 D4 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00406 D5 -2.91555 0.00000 0.00000 0.00003 0.00003 -2.91552 D6 0.51194 0.00000 0.00000 -0.00006 -0.00006 0.51189 D7 -1.15159 0.00001 0.00000 0.00009 0.00009 -1.15150 D8 0.06799 0.00000 0.00000 0.00000 0.00000 0.06799 D9 -2.78771 0.00000 0.00000 -0.00008 -0.00008 -2.78778 D10 1.83194 0.00001 0.00000 0.00007 0.00007 1.83201 D11 3.04727 0.00000 0.00000 -0.00002 -0.00002 3.04726 D12 -0.46917 0.00000 0.00000 -0.00007 -0.00007 -0.46924 D13 0.04170 0.00000 0.00000 -0.00001 -0.00001 0.04170 D14 2.80845 0.00000 0.00000 -0.00006 -0.00006 2.80839 D15 -0.53498 0.00000 0.00000 0.00031 0.00031 -0.53467 D16 2.58929 0.00000 0.00000 0.00041 0.00041 2.58970 D17 2.88126 0.00000 0.00000 0.00023 0.00023 2.88149 D18 -0.27765 0.00000 0.00000 0.00033 0.00033 -0.27732 D19 1.19413 -0.00001 0.00000 0.00021 0.00021 1.19433 D20 -1.96479 -0.00001 0.00000 0.00030 0.00030 -1.96448 D21 0.89810 0.00000 0.00000 0.00004 0.00004 0.89814 D22 3.03645 0.00000 0.00000 0.00004 0.00004 3.03648 D23 -1.19685 0.00000 0.00000 0.00002 0.00002 -1.19683 D24 0.41245 0.00000 0.00000 0.00032 0.00032 0.41277 D25 -2.72423 0.00000 0.00000 0.00037 0.00037 -2.72386 D26 -3.09165 0.00000 0.00000 0.00027 0.00027 -3.09138 D27 0.05486 0.00000 0.00000 0.00032 0.00032 0.05518 D28 0.07348 0.00000 0.00000 -0.00042 -0.00042 0.07306 D29 -3.07313 0.00000 0.00000 -0.00047 -0.00047 -3.07360 D30 -3.05012 0.00000 0.00000 -0.00052 -0.00052 -3.05065 D31 0.08645 0.00000 0.00000 -0.00057 -0.00057 0.08588 D32 -3.11131 0.00000 0.00000 -0.00008 -0.00008 -3.11139 D33 0.02716 0.00000 0.00000 -0.00008 -0.00008 0.02708 D34 0.01138 0.00000 0.00000 0.00002 0.00002 0.01141 D35 -3.13333 0.00000 0.00000 0.00003 0.00003 -3.13330 D36 3.13576 0.00000 0.00000 -0.00006 -0.00006 3.13570 D37 0.00745 0.00000 0.00000 -0.00005 -0.00005 0.00740 D38 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D39 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D40 -1.85580 0.00000 0.00000 -0.00007 -0.00007 -1.85587 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.132587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3885 -DE/DX = 0.0 ! ! R4 R(2,4) 1.092 -DE/DX = 0.0 ! ! R5 R(2,7) 1.388 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,19) 1.9436 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4778 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1642 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0588 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1511 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.3361 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.8066 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.4019 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2137 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6142 -DE/DX = 0.0 ! ! A9 A(1,5,19) 97.4187 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.21 -DE/DX = 0.0 ! ! A11 A(6,5,19) 95.5023 -DE/DX = 0.0 ! ! A12 A(9,5,19) 90.9185 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.9016 -DE/DX = 0.0 ! ! A14 A(2,7,10) 120.2299 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.4874 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2998 -DE/DX = 0.0 ! ! A17 A(5,9,11) 120.6517 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0404 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.206 -DE/DX = 0.0 ! ! A20 A(7,10,12) 121.4625 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3309 -DE/DX = 0.0 ! ! A22 A(9,11,15) 123.5168 -DE/DX = 0.0 ! ! A23 A(9,11,16) 123.4458 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,12,13) 123.6749 -DE/DX = 0.0 ! ! A26 A(10,12,14) 123.4099 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6213 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.2203 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.0237 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -171.2659 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 172.0603 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.2293 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -167.0487 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 29.3323 -DE/DX = 0.0 ! ! D7 D(2,1,5,19) -65.9813 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 3.8953 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -159.7238 -DE/DX = 0.0 ! ! D10 D(3,1,5,19) 104.9626 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.5957 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) -26.8816 -DE/DX = 0.0 ! ! D13 D(4,2,7,8) 2.3895 -DE/DX = 0.0 ! ! D14 D(4,2,7,10) 160.9122 -DE/DX = 0.0 ! ! D15 D(1,5,9,10) -30.6522 -DE/DX = 0.0 ! ! D16 D(1,5,9,11) 148.3553 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) 165.0841 -DE/DX = 0.0 ! ! D18 D(6,5,9,11) -15.9084 -DE/DX = 0.0 ! ! D19 D(19,5,9,10) 68.4185 -DE/DX = 0.0 ! ! D20 D(19,5,9,11) -112.574 -DE/DX = 0.0 ! ! D21 D(1,5,19,17) 51.4572 -DE/DX = 0.0 ! ! D22 D(6,5,19,17) 173.9755 -DE/DX = 0.0 ! ! D23 D(9,5,19,17) -68.5746 -DE/DX = 0.0 ! ! D24 D(2,7,10,9) 23.6315 -DE/DX = 0.0 ! ! D25 D(2,7,10,12) -156.0869 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) -177.1385 -DE/DX = 0.0 ! ! D27 D(8,7,10,12) 3.1431 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) 4.2103 -DE/DX = 0.0 ! ! D29 D(5,9,10,12) -176.0772 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -174.7593 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) 4.9532 -DE/DX = 0.0 ! ! D32 D(5,9,11,15) -178.2649 -DE/DX = 0.0 ! ! D33 D(5,9,11,16) 1.5563 -DE/DX = 0.0 ! ! D34 D(10,9,11,15) 0.6522 -DE/DX = 0.0 ! ! D35 D(10,9,11,16) -179.5265 -DE/DX = 0.0 ! ! D36 D(7,10,12,13) 179.6658 -DE/DX = 0.0 ! ! D37 D(7,10,12,14) 0.427 -DE/DX = 0.0 ! ! D38 D(9,10,12,13) -0.0292 -DE/DX = 0.0 ! ! D39 D(9,10,12,14) -179.268 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -106.3298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126288 -1.583845 1.205264 2 6 0 -0.562905 -0.352019 1.739966 3 1 0 -0.525401 -2.517282 1.589429 4 1 0 -1.291663 -0.350045 2.553167 5 6 0 0.667844 -1.556790 0.066559 6 1 0 0.861427 -2.463349 -0.509754 7 6 0 -0.190232 0.836694 1.127831 8 1 0 -0.597598 1.784207 1.485753 9 6 0 1.556383 -0.388904 -0.182978 10 6 0 1.062281 0.910725 0.346993 11 6 0 2.722034 -0.542411 -0.825583 12 6 0 1.695162 2.076511 0.147627 13 1 0 2.613428 2.170961 -0.411618 14 1 0 1.344039 3.018210 0.541038 15 1 0 3.414613 0.267622 -1.007575 16 1 0 3.068267 -1.490071 -1.213219 17 16 0 -1.399265 0.378342 -0.780569 18 8 0 -2.756655 0.507907 -0.350811 19 8 0 -0.666242 -0.842067 -1.152869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412069 0.000000 3 H 1.085439 2.170814 0.000000 4 H 2.167304 1.091966 2.492562 0.000000 5 C 1.388534 2.401356 2.159979 3.388086 0.000000 6 H 2.165731 3.398187 2.516499 4.299225 1.091540 7 C 2.422621 1.388031 3.402140 2.157100 2.755242 8 H 3.412416 2.151578 4.303344 2.485183 3.844180 9 C 2.487264 2.861897 3.464858 3.949604 1.488533 10 C 2.893476 2.485180 3.976884 3.463784 2.514529 11 C 3.649912 4.172423 4.503135 5.250021 2.458572 12 C 4.223089 3.678609 5.302134 4.538273 3.776616 13 H 4.921272 4.591713 5.986322 5.513181 4.232030 14 H 4.876676 4.053678 5.935958 4.726599 4.648978 15 H 4.567555 4.873765 5.479400 5.933754 3.467994 16 H 4.007871 4.816832 4.671664 5.873186 2.721087 17 S 3.068254 2.754273 3.842547 3.414077 2.955555 18 O 3.703461 3.150136 4.230224 3.363833 4.020493 19 O 2.530331 2.935867 3.216578 3.790507 1.943610 6 7 8 9 10 6 H 0.000000 7 C 3.831182 0.000000 8 H 4.914523 1.091713 0.000000 9 C 2.212029 2.504192 3.485212 0.000000 10 C 3.486938 1.477829 2.194297 1.487965 0.000000 11 C 2.692881 3.768163 4.666410 1.339868 2.498263 12 C 4.662359 2.460216 2.670725 2.491350 1.341396 13 H 4.955398 3.465644 3.749704 2.778944 2.137696 14 H 5.602193 2.730811 2.487007 3.489657 2.135072 15 H 3.771576 4.228323 4.961305 2.136353 2.789606 16 H 2.512425 4.638121 5.607487 2.135359 3.496007 17 S 3.641329 2.305176 2.784841 3.111533 2.759354 18 O 4.684458 2.980102 3.108607 4.408484 3.903007 19 O 2.318604 2.871657 3.723487 2.467003 2.882647 11 12 13 14 15 11 C 0.000000 12 C 2.976635 0.000000 13 H 2.746917 1.079300 0.000000 14 H 4.055187 1.079285 1.799092 0.000000 15 H 1.081175 2.750106 2.149364 3.775078 0.000000 16 H 1.080832 4.056824 3.775261 5.135657 1.803254 17 S 4.223140 3.649767 4.410364 4.030045 4.820499 18 O 5.598625 4.746328 5.622031 4.890062 6.210767 19 O 3.417209 3.973111 4.514867 4.670362 4.231535 16 17 18 19 16 H 0.000000 17 S 4.861789 0.000000 18 O 6.218149 1.429681 0.000000 19 O 3.790792 1.471506 2.614490 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 -0.121376 -1.599011 1.185667 2 6 0 -0.571721 -0.376244 1.729695 3 1 0 -0.515099 -2.539514 1.557976 4 1 0 -1.305662 -0.388429 2.538133 5 6 0 0.679776 -1.554016 0.052460 6 1 0 0.884639 -2.453151 -0.531532 7 6 0 -0.205118 0.821563 1.131789 8 1 0 -0.622697 1.762044 1.496425 9 6 0 1.560070 -0.376350 -0.179734 10 6 0 1.051704 0.913783 0.359862 11 6 0 2.731057 -0.513748 -0.816254 12 6 0 1.676052 2.086721 0.176155 13 1 0 2.597055 2.194371 -0.376160 14 1 0 1.314533 3.021503 0.576584 15 1 0 3.417970 0.303791 -0.985723 16 1 0 3.087699 -1.454588 -1.211000 17 16 0 -1.398021 0.372186 -0.788856 18 8 0 -2.759173 0.486167 -0.366648 19 8 0 -0.652422 -0.838315 -1.168458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588576 0.9422476 0.8589951 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58616 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10120 -0.27313 -0.14403 0.35315 0.16286 2 1PX -0.00171 -0.03621 -0.02181 -0.02675 0.07560 3 1PY 0.04798 -0.09258 -0.04756 0.08848 -0.04913 4 1PZ -0.02353 0.05757 0.00837 0.00740 -0.09756 5 2 C 1S 0.13043 -0.26546 -0.16748 0.38710 -0.13410 6 1PX 0.01133 -0.06619 -0.03451 0.02425 -0.00240 7 1PY 0.01380 0.00092 -0.01111 -0.04453 -0.13033 8 1PZ -0.05632 0.08341 0.03587 -0.05447 0.00740 9 3 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06583 10 4 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05683 11 5 C 1S 0.08923 -0.31021 -0.14159 0.10937 0.37105 12 1PX -0.02673 0.01369 -0.03192 -0.12448 0.05113 13 1PY 0.03926 -0.09044 -0.02803 -0.04173 0.01022 14 1PZ 0.01722 -0.04572 -0.04844 0.11696 -0.00384 15 6 H 1S 0.02157 -0.09746 -0.04474 0.02228 0.17205 16 7 C 1S 0.14398 -0.26340 -0.17425 0.14105 -0.34808 17 1PX -0.01457 -0.06248 -0.03114 -0.09304 -0.05649 18 1PY -0.04760 0.08561 0.03550 -0.13506 -0.03348 19 1PZ -0.03498 0.02217 -0.00338 0.08527 0.01381 20 8 H 1S 0.04677 -0.07389 -0.06399 0.03667 -0.16197 21 9 C 1S 0.07716 -0.33122 -0.20280 -0.31855 0.28880 22 1PX -0.03658 0.05968 -0.00520 -0.13758 0.07035 23 1PY 0.00482 -0.00398 -0.01202 -0.09002 -0.19270 24 1PZ 0.01453 -0.03318 -0.02214 0.06768 -0.07200 25 10 C 1S 0.09588 -0.31216 -0.20572 -0.29256 -0.33516 26 1PX -0.03571 0.02282 -0.00694 -0.14011 0.05904 27 1PY -0.02633 0.06634 0.01799 -0.06311 -0.17927 28 1PZ 0.00353 -0.00078 -0.00964 0.08624 -0.06569 29 11 C 1S 0.01831 -0.14986 -0.12294 -0.34718 0.30612 30 1PX -0.01550 0.07824 0.04871 0.08865 -0.09073 31 1PY 0.00215 -0.00970 -0.00983 -0.04354 -0.04506 32 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 33 12 C 1S 0.02724 -0.13589 -0.11834 -0.31358 -0.33670 34 1PX -0.01405 0.03614 0.02338 0.02106 0.08532 35 1PY -0.01845 0.07561 0.05403 0.10386 0.07291 36 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03919 37 13 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 39 15 H 1S 0.00557 -0.05134 -0.04643 -0.15120 0.08969 40 16 H 1S 0.00530 -0.04992 -0.04147 -0.11960 0.14043 41 17 S 1S 0.60943 0.10613 0.10005 -0.04458 -0.02019 42 1PX -0.12719 -0.26908 0.26939 0.00178 -0.05262 43 1PY -0.16399 0.07768 -0.24156 0.01685 -0.02017 44 1PZ 0.06214 0.02624 -0.14688 0.04498 -0.02512 45 1D 0 -0.04557 -0.01298 -0.01206 0.00824 -0.00665 46 1D+1 -0.04298 -0.02580 0.00204 0.00744 -0.00662 47 1D-1 0.02214 -0.00053 0.02335 -0.00652 -0.00421 48 1D+2 0.03781 0.04198 -0.05624 -0.00152 0.00712 49 1D-2 -0.05139 0.00480 -0.04214 0.00733 -0.00320 50 18 O 1S 0.46277 0.40686 -0.38583 -0.02773 0.07629 51 1PX 0.25084 0.14053 -0.09900 -0.01002 0.00909 52 1PY -0.04845 -0.00705 -0.02097 0.00249 -0.00683 53 1PZ -0.07113 -0.05442 0.01866 0.01520 -0.01369 54 19 O 1S 0.38056 -0.21644 0.61728 -0.07582 0.03555 55 1PX -0.12130 -0.03937 -0.10597 0.01916 0.03750 56 1PY 0.16576 -0.03562 0.17022 -0.03689 -0.03340 57 1PZ 0.08657 -0.05818 0.03302 0.02403 0.02381 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 1 1 C 1S -0.25399 0.31617 -0.10322 0.12716 -0.23288 2 1PX -0.10199 -0.13681 0.08778 0.03485 0.00723 3 1PY 0.12107 0.02034 -0.09780 -0.09383 0.15079 4 1PZ 0.15142 0.15803 -0.14990 -0.04470 0.01543 5 2 C 1S 0.29104 0.27477 -0.05390 -0.15729 0.20194 6 1PX -0.03889 -0.05560 -0.02953 0.02267 -0.10863 7 1PY 0.18125 -0.22791 0.22441 -0.04575 0.08965 8 1PZ 0.02160 0.06782 -0.00045 -0.07958 0.08444 9 3 H 1S -0.12285 0.19090 -0.04572 0.08854 -0.18387 10 4 H 1S 0.15104 0.17470 -0.01378 -0.11609 0.17400 11 5 C 1S -0.33722 -0.19079 0.25698 0.01068 0.12450 12 1PX 0.09978 -0.10036 0.00879 -0.02731 0.19030 13 1PY 0.07614 -0.08593 -0.18244 -0.07820 0.11425 14 1PZ -0.08848 0.09585 -0.09875 0.12709 -0.14076 15 6 H 1S -0.14889 -0.08231 0.24117 -0.00355 0.06488 16 7 C 1S 0.27439 -0.24974 0.27640 0.03129 -0.13710 17 1PX -0.11083 -0.08291 -0.11751 -0.00705 -0.19285 18 1PY -0.09741 -0.06291 0.14260 0.07568 -0.14524 19 1PZ 0.10494 0.08879 0.10149 -0.12668 0.12193 20 8 H 1S 0.11842 -0.10622 0.24489 0.03031 -0.06847 21 9 C 1S 0.11431 -0.15252 -0.23520 -0.09451 0.19070 22 1PX 0.19113 0.21737 0.07347 0.05183 -0.08652 23 1PY 0.01453 0.05183 -0.27493 -0.00491 -0.16362 24 1PZ -0.09945 -0.09082 -0.11066 -0.01139 -0.00713 25 10 C 1S -0.13668 -0.13256 -0.22258 -0.01162 -0.20531 26 1PX -0.08543 0.19020 -0.12508 -0.08296 0.15200 27 1PY -0.14358 0.18829 0.25548 0.04222 -0.01512 28 1PZ 0.03767 -0.06499 0.12050 0.01203 -0.10748 29 11 C 1S 0.36804 0.26024 0.17629 0.10778 -0.22132 30 1PX -0.01915 0.08249 0.11024 0.07726 -0.20032 31 1PY 0.00186 0.03998 -0.12429 -0.01265 -0.03577 32 1PZ 0.01033 -0.03100 -0.08885 -0.03643 0.08841 33 12 C 1S -0.31823 0.32236 0.18887 -0.03277 0.23913 34 1PX 0.02456 0.07422 -0.01269 -0.03137 0.14362 35 1PY 0.02427 0.04531 0.17894 0.01057 0.16599 36 1PZ -0.00798 -0.03196 0.03873 0.00531 -0.06512 37 13 H 1S -0.12577 0.20264 0.08857 -0.02814 0.20768 38 14 H 1S -0.14101 0.15070 0.19035 -0.00350 0.15957 39 15 H 1S 0.15701 0.17642 0.08390 0.07623 -0.19597 40 16 H 1S 0.16220 0.12231 0.18648 0.08057 -0.14872 41 17 S 1S 0.03620 -0.02963 -0.05060 0.48304 0.18339 42 1PX 0.03570 -0.03716 -0.00157 0.07596 0.00604 43 1PY 0.00523 -0.05082 0.02049 0.04411 0.00632 44 1PZ 0.02390 -0.05018 0.04850 0.00855 -0.00187 45 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00292 46 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 47 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 50 18 O 1S -0.07645 0.00481 0.03307 -0.46373 -0.18794 51 1PX 0.00414 -0.01110 -0.01154 0.22391 0.10925 52 1PY 0.00239 -0.01337 0.00990 -0.00802 -0.01129 53 1PZ 0.01257 -0.01124 0.02396 -0.05707 -0.02905 54 19 O 1S -0.03823 0.04948 0.10119 -0.46681 -0.17057 55 1PX -0.03853 -0.07467 0.06053 -0.15653 -0.00895 56 1PY 0.04802 0.00620 -0.09051 0.24141 0.09265 57 1PZ -0.03252 -0.03576 0.01849 0.06532 0.03341 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58616 -0.54765 1 1 C 1S -0.05228 -0.06469 0.17640 0.04298 0.02841 2 1PX 0.12411 0.04538 0.05937 -0.27178 0.00263 3 1PY 0.30019 -0.15671 -0.19126 -0.01485 0.09599 4 1PZ -0.18085 -0.22292 -0.01437 0.05145 0.02326 5 2 C 1S -0.03603 0.01101 -0.17091 -0.06881 0.00835 6 1PX 0.21677 -0.13300 0.10666 -0.15180 0.15642 7 1PY 0.05270 0.25658 0.10072 -0.18449 -0.02353 8 1PZ -0.29297 0.01524 -0.11499 -0.09961 -0.09056 9 3 H 1S -0.25815 -0.00511 0.17966 0.10796 -0.03726 10 4 H 1S -0.25731 0.07073 -0.19343 -0.01369 -0.12127 11 5 C 1S -0.01958 0.09432 -0.12923 -0.10220 -0.04282 12 1PX -0.13306 -0.20466 -0.04231 -0.13318 -0.05145 13 1PY 0.20431 -0.23609 0.06807 0.13862 -0.00177 14 1PZ 0.13780 -0.01743 0.23074 -0.21450 -0.02406 15 6 H 1S -0.18364 0.15503 -0.20164 -0.06616 -0.01283 16 7 C 1S -0.02103 0.01749 0.19872 -0.00579 0.02200 17 1PX 0.04026 -0.23068 -0.13742 -0.13704 0.08579 18 1PY -0.28378 -0.08704 0.15108 0.12933 -0.05506 19 1PZ -0.06894 0.11483 0.11245 -0.24801 0.05027 20 8 H 1S -0.18852 0.03479 0.24719 0.05823 -0.03005 21 9 C 1S -0.10337 -0.07001 0.18684 0.05013 0.00996 22 1PX -0.12877 0.01800 0.19219 -0.06213 0.10222 23 1PY 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-0.26133 0.09165 0.29526 0.06946 0.12615 44 1PZ 0.22069 -0.02566 -0.15100 -0.07976 0.05257 45 1D 0 0.00456 -0.00826 0.00584 -0.00753 0.00092 46 1D+1 0.00503 -0.01033 -0.00527 0.00598 -0.02157 47 1D-1 -0.02487 0.00604 0.03027 0.00416 0.00906 48 1D+2 -0.04146 0.01009 0.01765 0.00296 0.00732 49 1D-2 0.03847 -0.02300 -0.06940 -0.02538 -0.04157 50 18 O 1S -0.02686 -0.03046 0.11472 0.05550 -0.00252 51 1PX 0.02035 0.06213 -0.13243 -0.08938 0.07645 52 1PY -0.26614 0.11178 0.40073 0.11179 0.21150 53 1PZ 0.18369 -0.03849 -0.05270 -0.04775 0.08942 54 19 O 1S -0.06349 0.05266 0.02827 -0.03303 0.05504 55 1PX -0.22419 0.07833 0.23833 0.07242 0.09798 56 1PY -0.13580 0.00696 0.23939 0.11100 0.02662 57 1PZ 0.27240 -0.00760 -0.20849 0.00311 -0.00485 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01661 0.03310 -0.01373 -0.00814 0.02315 2 1PX 0.16434 -0.11120 -0.03288 -0.17024 0.08433 3 1PY 0.01768 -0.17171 -0.15081 0.14041 0.12216 4 1PZ 0.17259 0.23344 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8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624146 Mulliken charges: 1 1 C -0.353797 2 C 0.003163 3 H 0.172583 4 H 0.146557 5 C 0.122896 6 H 0.145136 7 C -0.349696 8 H 0.171408 9 C -0.008101 10 C 0.099445 11 C -0.327584 12 C -0.400794 13 H 0.161897 14 H 0.161327 15 H 0.160333 16 H 0.158191 17 S 1.189844 18 O -0.628663 19 O -0.624146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181213 2 C 0.149720 5 C 0.268032 7 C -0.178287 9 C -0.008101 10 C 0.099445 11 C -0.009060 12 C -0.077571 17 S 1.189844 18 O -0.628663 19 O -0.624146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3393 Z= 0.0812 Tot= 2.4970 N-N= 3.477634707325D+02 E-N=-6.237546472548D+02 KE=-3.449010665640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928005 2 O -1.109362 -1.039648 3 O -1.070086 -0.910575 4 O -1.018428 -1.022803 5 O -0.994984 -1.003379 6 O -0.902393 -0.909153 7 O -0.850852 -0.862413 8 O -0.774919 -0.775778 9 O -0.749838 -0.639444 10 O -0.719563 -0.713612 11 O -0.636349 -0.628315 12 O -0.612124 -0.580063 13 O -0.603506 -0.608274 14 O -0.586157 -0.493970 15 O -0.547646 -0.401866 16 O -0.543859 -0.468383 17 O -0.528220 -0.520655 18 O -0.521177 -0.435109 19 O -0.514936 -0.520547 20 O -0.494116 -0.478170 21 O -0.473591 -0.384960 22 O -0.457187 -0.441288 23 O -0.444287 -0.383618 24 O -0.437596 -0.394426 25 O -0.426632 -0.333327 26 O -0.405887 -0.387280 27 O -0.375548 -0.363667 28 O -0.350537 -0.278880 29 O -0.314142 -0.337443 30 V -0.032858 -0.297191 31 V -0.015029 -0.161483 32 V 0.014969 -0.156401 33 V 0.024364 -0.268631 34 V 0.047547 -0.207689 35 V 0.079098 -0.202432 36 V 0.097064 -0.080035 37 V 0.130782 -0.220404 38 V 0.134654 -0.223536 39 V 0.148247 -0.239202 40 V 0.163246 -0.183413 41 V 0.169336 -0.213335 42 V 0.184622 -0.243100 43 V 0.193211 -0.210231 44 V 0.202726 -0.185522 45 V 0.207500 -0.241328 46 V 0.209044 -0.240915 47 V 0.211134 -0.227794 48 V 0.215974 -0.239472 49 V 0.219402 -0.240658 50 V 0.221917 -0.234867 51 V 0.226234 -0.247098 52 V 0.233681 -0.249051 53 V 0.269953 -0.070476 54 V 0.280087 -0.125985 55 V 0.285772 -0.105899 56 V 0.291381 -0.109248 57 V 0.322446 -0.042689 Total kinetic energy from orbitals=-3.449010665640D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-0.1262876741,-1.5838 45154,1.2052636739|C,-0.5629047425,-0.3520185544,1.7399657653|H,-0.525 4005635,-2.5172816024,1.5894289212|H,-1.2916632161,-0.3500451347,2.553 1672866|C,0.6678443798,-1.5567903615,0.0665589978|H,0.8614272213,-2.46 33492785,-0.5097536626|C,-0.1902324729,0.8366935153,1.1278314378|H,-0. 5975976311,1.7842072124,1.4857529688|C,1.5563831461,-0.3889035483,-0.1 82977791|C,1.062280655,0.9107250585,0.3469930254|C,2.7220338968,-0.542 4110898,-0.8255829076|C,1.6951621752,2.0765107348,0.1476265549|H,2.613 4276806,2.1709612681,-0.4116184838|H,1.3440392579,3.0182096653,0.54103 75195|H,3.4146127273,0.267621618,-1.0075754698|H,3.0682672803,-1.49007 05638,-1.2132186859|S,-1.3992647261,0.3783423223,-0.780568948|O,-2.756 6548399,0.5079070654,-0.3508105193|O,-0.6662415544,-0.8420671727,-1.15 28686832||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.093e- 009|RMSF=1.601e-006|Dipole=0.9740255,0.1256524,0.0243791|PG=C01 [X(C8H 8O2S1)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 14:59:24 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1262876741,-1.583845154,1.2052636739 C,0,-0.5629047425,-0.3520185544,1.7399657653 H,0,-0.5254005635,-2.5172816024,1.5894289212 H,0,-1.2916632161,-0.3500451347,2.5531672866 C,0,0.6678443798,-1.5567903615,0.0665589978 H,0,0.8614272213,-2.4633492785,-0.5097536626 C,0,-0.1902324729,0.8366935153,1.1278314378 H,0,-0.5975976311,1.7842072124,1.4857529688 C,0,1.5563831461,-0.3889035483,-0.182977791 C,0,1.062280655,0.9107250585,0.3469930254 C,0,2.7220338968,-0.5424110898,-0.8255829076 C,0,1.6951621752,2.0765107348,0.1476265549 H,0,2.6134276806,2.1709612681,-0.4116184838 H,0,1.3440392579,3.0182096653,0.5410375195 H,0,3.4146127273,0.267621618,-1.0075754698 H,0,3.0682672803,-1.4900705638,-1.2132186859 S,0,-1.3992647261,0.3783423223,-0.780568948 O,0,-2.7566548399,0.5079070654,-0.3508105193 O,0,-0.6662415544,-0.8420671727,-1.1528686832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.388 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.9436 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4778 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1642 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0588 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1511 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.3361 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.8066 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.4019 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2137 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6142 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 97.4187 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.21 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 95.5023 calculate D2E/DX2 analytically ! ! A12 A(9,5,19) 90.9185 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 119.9016 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 120.2299 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.4874 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.2998 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 120.6517 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.0404 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.206 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 121.4625 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.3309 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 123.5168 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 123.4458 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6213 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.2203 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 1.0237 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -171.2659 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 172.0603 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.2293 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -167.0487 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 29.3323 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,19) -65.9813 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 3.8953 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -159.7238 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,19) 104.9626 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.5957 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) -26.8816 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,8) 2.3895 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,10) 160.9122 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,10) -30.6522 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,11) 148.3553 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) 165.0841 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,11) -15.9084 calculate D2E/DX2 analytically ! ! D19 D(19,5,9,10) 68.4185 calculate D2E/DX2 analytically ! ! D20 D(19,5,9,11) -112.574 calculate D2E/DX2 analytically ! ! D21 D(1,5,19,17) 51.4572 calculate D2E/DX2 analytically ! ! D22 D(6,5,19,17) 173.9755 calculate D2E/DX2 analytically ! ! D23 D(9,5,19,17) -68.5746 calculate D2E/DX2 analytically ! ! D24 D(2,7,10,9) 23.6315 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,12) -156.0869 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) -177.1385 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,12) 3.1431 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) 4.2103 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,12) -176.0772 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -174.7593 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) 4.9532 calculate D2E/DX2 analytically ! ! D32 D(5,9,11,15) -178.2649 calculate D2E/DX2 analytically ! ! D33 D(5,9,11,16) 1.5563 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,15) 0.6522 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,16) -179.5265 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,13) 179.6658 calculate D2E/DX2 analytically ! ! D37 D(7,10,12,14) 0.427 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,13) -0.0292 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,14) -179.268 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -106.3298 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 -0.126288 -1.583845 1.205264 2 6 0 -0.562905 -0.352019 1.739966 3 1 0 -0.525401 -2.517282 1.589429 4 1 0 -1.291663 -0.350045 2.553167 5 6 0 0.667844 -1.556790 0.066559 6 1 0 0.861427 -2.463349 -0.509754 7 6 0 -0.190232 0.836694 1.127831 8 1 0 -0.597598 1.784207 1.485753 9 6 0 1.556383 -0.388904 -0.182978 10 6 0 1.062281 0.910725 0.346993 11 6 0 2.722034 -0.542411 -0.825583 12 6 0 1.695162 2.076511 0.147627 13 1 0 2.613428 2.170961 -0.411618 14 1 0 1.344039 3.018210 0.541038 15 1 0 3.414613 0.267622 -1.007575 16 1 0 3.068267 -1.490071 -1.213219 17 16 0 -1.399265 0.378342 -0.780569 18 8 0 -2.756655 0.507907 -0.350811 19 8 0 -0.666242 -0.842067 -1.152869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412069 0.000000 3 H 1.085439 2.170814 0.000000 4 H 2.167304 1.091966 2.492562 0.000000 5 C 1.388534 2.401356 2.159979 3.388086 0.000000 6 H 2.165731 3.398187 2.516499 4.299225 1.091540 7 C 2.422621 1.388031 3.402140 2.157100 2.755242 8 H 3.412416 2.151578 4.303344 2.485183 3.844180 9 C 2.487264 2.861897 3.464858 3.949604 1.488533 10 C 2.893476 2.485180 3.976884 3.463784 2.514529 11 C 3.649912 4.172423 4.503135 5.250021 2.458572 12 C 4.223089 3.678609 5.302134 4.538273 3.776616 13 H 4.921272 4.591713 5.986322 5.513181 4.232030 14 H 4.876676 4.053678 5.935958 4.726599 4.648978 15 H 4.567555 4.873765 5.479400 5.933754 3.467994 16 H 4.007871 4.816832 4.671664 5.873186 2.721087 17 S 3.068254 2.754273 3.842547 3.414077 2.955555 18 O 3.703461 3.150136 4.230224 3.363833 4.020493 19 O 2.530331 2.935867 3.216578 3.790507 1.943610 6 7 8 9 10 6 H 0.000000 7 C 3.831182 0.000000 8 H 4.914523 1.091713 0.000000 9 C 2.212029 2.504192 3.485212 0.000000 10 C 3.486938 1.477829 2.194297 1.487965 0.000000 11 C 2.692881 3.768163 4.666410 1.339868 2.498263 12 C 4.662359 2.460216 2.670725 2.491350 1.341396 13 H 4.955398 3.465644 3.749704 2.778944 2.137696 14 H 5.602193 2.730811 2.487007 3.489657 2.135072 15 H 3.771576 4.228323 4.961305 2.136353 2.789606 16 H 2.512425 4.638121 5.607487 2.135359 3.496007 17 S 3.641329 2.305176 2.784841 3.111533 2.759354 18 O 4.684458 2.980102 3.108607 4.408484 3.903007 19 O 2.318604 2.871657 3.723487 2.467003 2.882647 11 12 13 14 15 11 C 0.000000 12 C 2.976635 0.000000 13 H 2.746917 1.079300 0.000000 14 H 4.055187 1.079285 1.799092 0.000000 15 H 1.081175 2.750106 2.149364 3.775078 0.000000 16 H 1.080832 4.056824 3.775261 5.135657 1.803254 17 S 4.223140 3.649767 4.410364 4.030045 4.820499 18 O 5.598625 4.746328 5.622031 4.890062 6.210767 19 O 3.417209 3.973111 4.514867 4.670362 4.231535 16 17 18 19 16 H 0.000000 17 S 4.861789 0.000000 18 O 6.218149 1.429681 0.000000 19 O 3.790792 1.471506 2.614490 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 -0.121376 -1.599011 1.185667 2 6 0 -0.571721 -0.376244 1.729695 3 1 0 -0.515099 -2.539514 1.557976 4 1 0 -1.305662 -0.388429 2.538133 5 6 0 0.679776 -1.554016 0.052460 6 1 0 0.884639 -2.453151 -0.531532 7 6 0 -0.205118 0.821563 1.131789 8 1 0 -0.622697 1.762044 1.496425 9 6 0 1.560070 -0.376350 -0.179734 10 6 0 1.051704 0.913783 0.359862 11 6 0 2.731057 -0.513748 -0.816254 12 6 0 1.676052 2.086721 0.176155 13 1 0 2.597055 2.194371 -0.376160 14 1 0 1.314533 3.021503 0.576584 15 1 0 3.417970 0.303791 -0.985723 16 1 0 3.087699 -1.454588 -1.211000 17 16 0 -1.398021 0.372186 -0.788856 18 8 0 -2.759173 0.486167 -0.366648 19 8 0 -0.652422 -0.838315 -1.168458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588576 0.9422476 0.8589951 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229367318119 -3.021692863715 2.240586126023 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 -1.080396220174 -0.710997454050 3.268650758505 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 H3 Shell 3 S 6 bf 9 - 9 -0.973396652004 -4.798985837476 2.944147635593 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 H4 Shell 4 S 6 bf 10 - 10 -2.467343603916 -0.734024618374 4.796376853338 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 C5 Shell 5 SP 6 bf 11 - 14 1.284589610352 -2.936664120124 0.099135567004 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 H6 Shell 6 S 6 bf 15 - 15 1.671725371102 -4.635783315620 -1.004449325522 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 C7 Shell 7 SP 6 bf 16 - 19 -0.387616422609 1.552528360650 2.138772125433 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 H8 Shell 8 S 6 bf 20 - 20 -1.176726391245 3.329780759931 2.827832683230 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 C9 Shell 9 SP 6 bf 21 - 24 2.948104519281 -0.711197869480 -0.339648382657 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 C10 Shell 10 SP 6 bf 25 - 28 1.987432847285 1.726799045754 0.680040032666 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 29 - 32 5.160949810981 -0.970843648975 -1.542497211216 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 C12 Shell 12 SP 6 bf 33 - 36 3.167278752930 3.943331235524 0.332885066291 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 H13 Shell 13 S 6 bf 37 - 37 4.907722129092 4.146760810431 -0.710839952688 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 2.484108057275 5.709813055981 1.089586731612 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 H15 Shell 15 S 6 bf 39 - 39 6.459027865642 0.574081344443 -1.862746601686 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 H16 Shell 16 S 6 bf 40 - 40 5.834905715456 -2.748773835842 -2.288457558536 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.641876841984 0.703329372952 -1.490721920732 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 O18 Shell 18 SP 6 bf 50 - 53 -5.214082264912 0.918722350381 -0.692864685311 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 O19 Shell 19 SP 6 bf 54 - 57 -1.232898547490 -1.584186655909 -2.208065842930 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 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 347.7634707325 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_TS.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) = 0.644061762233E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58616 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10120 -0.27313 -0.14403 0.35315 0.16286 2 1PX -0.00171 -0.03621 -0.02181 -0.02675 0.07560 3 1PY 0.04798 -0.09258 -0.04756 0.08848 -0.04913 4 1PZ -0.02353 0.05757 0.00837 0.00740 -0.09756 5 2 C 1S 0.13043 -0.26546 -0.16748 0.38710 -0.13410 6 1PX 0.01133 -0.06619 -0.03451 0.02425 -0.00240 7 1PY 0.01380 0.00092 -0.01111 -0.04453 -0.13033 8 1PZ -0.05632 0.08341 0.03587 -0.05447 0.00740 9 3 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06583 10 4 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05683 11 5 C 1S 0.08923 -0.31021 -0.14159 0.10937 0.37105 12 1PX -0.02673 0.01369 -0.03192 -0.12448 0.05113 13 1PY 0.03926 -0.09044 -0.02803 -0.04173 0.01022 14 1PZ 0.01722 -0.04572 -0.04844 0.11696 -0.00384 15 6 H 1S 0.02157 -0.09746 -0.04474 0.02228 0.17205 16 7 C 1S 0.14398 -0.26340 -0.17425 0.14105 -0.34808 17 1PX -0.01457 -0.06248 -0.03114 -0.09304 -0.05649 18 1PY -0.04760 0.08561 0.03550 -0.13506 -0.03348 19 1PZ -0.03498 0.02217 -0.00338 0.08527 0.01381 20 8 H 1S 0.04677 -0.07389 -0.06399 0.03667 -0.16197 21 9 C 1S 0.07716 -0.33122 -0.20280 -0.31855 0.28880 22 1PX -0.03658 0.05968 -0.00520 -0.13758 0.07035 23 1PY 0.00482 -0.00398 -0.01202 -0.09002 -0.19270 24 1PZ 0.01453 -0.03318 -0.02214 0.06768 -0.07200 25 10 C 1S 0.09588 -0.31216 -0.20572 -0.29256 -0.33516 26 1PX -0.03571 0.02282 -0.00694 -0.14011 0.05904 27 1PY -0.02633 0.06634 0.01799 -0.06311 -0.17927 28 1PZ 0.00353 -0.00078 -0.00964 0.08624 -0.06569 29 11 C 1S 0.01831 -0.14986 -0.12294 -0.34718 0.30612 30 1PX -0.01550 0.07824 0.04871 0.08865 -0.09073 31 1PY 0.00215 -0.00970 -0.00983 -0.04354 -0.04506 32 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 33 12 C 1S 0.02724 -0.13589 -0.11834 -0.31358 -0.33670 34 1PX -0.01405 0.03614 0.02338 0.02106 0.08532 35 1PY -0.01845 0.07561 0.05403 0.10386 0.07291 36 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03919 37 13 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 39 15 H 1S 0.00557 -0.05134 -0.04643 -0.15120 0.08969 40 16 H 1S 0.00530 -0.04992 -0.04147 -0.11960 0.14043 41 17 S 1S 0.60943 0.10613 0.10005 -0.04458 -0.02019 42 1PX -0.12719 -0.26908 0.26939 0.00178 -0.05262 43 1PY -0.16399 0.07768 -0.24156 0.01685 -0.02017 44 1PZ 0.06214 0.02624 -0.14688 0.04498 -0.02512 45 1D 0 -0.04557 -0.01298 -0.01206 0.00824 -0.00665 46 1D+1 -0.04298 -0.02580 0.00204 0.00744 -0.00662 47 1D-1 0.02214 -0.00053 0.02335 -0.00652 -0.00421 48 1D+2 0.03781 0.04198 -0.05624 -0.00152 0.00712 49 1D-2 -0.05139 0.00480 -0.04214 0.00733 -0.00320 50 18 O 1S 0.46277 0.40686 -0.38583 -0.02773 0.07629 51 1PX 0.25084 0.14053 -0.09900 -0.01002 0.00909 52 1PY -0.04845 -0.00705 -0.02097 0.00249 -0.00683 53 1PZ -0.07113 -0.05442 0.01866 0.01520 -0.01369 54 19 O 1S 0.38056 -0.21644 0.61728 -0.07582 0.03555 55 1PX -0.12130 -0.03937 -0.10597 0.01916 0.03750 56 1PY 0.16576 -0.03562 0.17022 -0.03689 -0.03340 57 1PZ 0.08657 -0.05818 0.03302 0.02403 0.02381 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 1 1 C 1S -0.25399 0.31617 -0.10322 0.12716 -0.23288 2 1PX -0.10199 -0.13681 0.08778 0.03485 0.00723 3 1PY 0.12107 0.02034 -0.09780 -0.09383 0.15079 4 1PZ 0.15142 0.15803 -0.14990 -0.04470 0.01543 5 2 C 1S 0.29104 0.27477 -0.05390 -0.15729 0.20194 6 1PX -0.03889 -0.05560 -0.02953 0.02267 -0.10863 7 1PY 0.18125 -0.22791 0.22441 -0.04575 0.08965 8 1PZ 0.02160 0.06782 -0.00045 -0.07958 0.08444 9 3 H 1S -0.12285 0.19090 -0.04572 0.08854 -0.18387 10 4 H 1S 0.15104 0.17470 -0.01378 -0.11609 0.17400 11 5 C 1S -0.33722 -0.19079 0.25698 0.01068 0.12450 12 1PX 0.09978 -0.10036 0.00879 -0.02731 0.19030 13 1PY 0.07614 -0.08593 -0.18244 -0.07820 0.11425 14 1PZ -0.08848 0.09585 -0.09875 0.12709 -0.14076 15 6 H 1S -0.14889 -0.08231 0.24117 -0.00355 0.06488 16 7 C 1S 0.27439 -0.24974 0.27640 0.03129 -0.13710 17 1PX -0.11083 -0.08291 -0.11751 -0.00705 -0.19285 18 1PY -0.09741 -0.06291 0.14260 0.07568 -0.14524 19 1PZ 0.10494 0.08879 0.10149 -0.12668 0.12193 20 8 H 1S 0.11842 -0.10622 0.24489 0.03031 -0.06847 21 9 C 1S 0.11431 -0.15252 -0.23520 -0.09451 0.19070 22 1PX 0.19113 0.21737 0.07347 0.05183 -0.08652 23 1PY 0.01453 0.05183 -0.27493 -0.00491 -0.16362 24 1PZ -0.09945 -0.09082 -0.11066 -0.01139 -0.00713 25 10 C 1S -0.13668 -0.13256 -0.22258 -0.01162 -0.20531 26 1PX -0.08543 0.19020 -0.12508 -0.08296 0.15200 27 1PY -0.14358 0.18829 0.25548 0.04222 -0.01512 28 1PZ 0.03767 -0.06499 0.12050 0.01203 -0.10748 29 11 C 1S 0.36804 0.26024 0.17629 0.10778 -0.22132 30 1PX -0.01915 0.08249 0.11024 0.07726 -0.20032 31 1PY 0.00186 0.03998 -0.12429 -0.01265 -0.03577 32 1PZ 0.01033 -0.03100 -0.08885 -0.03643 0.08841 33 12 C 1S -0.31823 0.32236 0.18887 -0.03277 0.23913 34 1PX 0.02456 0.07422 -0.01269 -0.03137 0.14362 35 1PY 0.02427 0.04531 0.17894 0.01057 0.16599 36 1PZ -0.00798 -0.03196 0.03873 0.00531 -0.06512 37 13 H 1S -0.12577 0.20264 0.08857 -0.02814 0.20768 38 14 H 1S -0.14101 0.15070 0.19035 -0.00350 0.15957 39 15 H 1S 0.15701 0.17642 0.08390 0.07623 -0.19597 40 16 H 1S 0.16220 0.12231 0.18648 0.08057 -0.14872 41 17 S 1S 0.03620 -0.02963 -0.05060 0.48304 0.18339 42 1PX 0.03570 -0.03716 -0.00157 0.07596 0.00604 43 1PY 0.00523 -0.05082 0.02049 0.04411 0.00632 44 1PZ 0.02390 -0.05018 0.04850 0.00855 -0.00187 45 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00292 46 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 47 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 50 18 O 1S -0.07645 0.00481 0.03307 -0.46373 -0.18794 51 1PX 0.00414 -0.01110 -0.01154 0.22391 0.10925 52 1PY 0.00239 -0.01337 0.00990 -0.00802 -0.01129 53 1PZ 0.01257 -0.01124 0.02396 -0.05707 -0.02905 54 19 O 1S -0.03823 0.04948 0.10119 -0.46681 -0.17057 55 1PX -0.03853 -0.07467 0.06053 -0.15653 -0.00895 56 1PY 0.04802 0.00620 -0.09051 0.24141 0.09265 57 1PZ -0.03252 -0.03576 0.01849 0.06532 0.03341 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58616 -0.54765 1 1 C 1S -0.05228 -0.06469 0.17640 0.04298 0.02841 2 1PX 0.12411 0.04538 0.05937 -0.27178 0.00263 3 1PY 0.30019 -0.15671 -0.19126 -0.01485 0.09599 4 1PZ -0.18085 -0.22292 -0.01437 0.05145 0.02326 5 2 C 1S -0.03603 0.01101 -0.17091 -0.06881 0.00835 6 1PX 0.21677 -0.13300 0.10666 -0.15180 0.15642 7 1PY 0.05270 0.25658 0.10072 -0.18449 -0.02353 8 1PZ -0.29297 0.01524 -0.11499 -0.09961 -0.09056 9 3 H 1S -0.25815 -0.00511 0.17966 0.10796 -0.03726 10 4 H 1S -0.25731 0.07073 -0.19343 -0.01369 -0.12127 11 5 C 1S -0.01958 0.09432 -0.12923 -0.10220 -0.04282 12 1PX -0.13306 -0.20466 -0.04231 -0.13318 -0.05145 13 1PY 0.20431 -0.23609 0.06807 0.13862 -0.00177 14 1PZ 0.13780 -0.01743 0.23074 -0.21450 -0.02406 15 6 H 1S -0.18364 0.15503 -0.20164 -0.06616 -0.01283 16 7 C 1S -0.02103 0.01749 0.19872 -0.00579 0.02200 17 1PX 0.04026 -0.23068 -0.13742 -0.13704 0.08579 18 1PY -0.28378 -0.08704 0.15108 0.12933 -0.05506 19 1PZ -0.06894 0.11483 0.11245 -0.24801 0.05027 20 8 H 1S -0.18852 0.03479 0.24719 0.05823 -0.03005 21 9 C 1S -0.10337 -0.07001 0.18684 0.05013 0.00996 22 1PX -0.12877 0.01800 0.19219 -0.06213 0.10222 23 1PY 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-0.26133 0.09165 0.29526 0.06946 0.12615 44 1PZ 0.22069 -0.02566 -0.15100 -0.07976 0.05257 45 1D 0 0.00456 -0.00826 0.00584 -0.00753 0.00092 46 1D+1 0.00503 -0.01033 -0.00527 0.00598 -0.02157 47 1D-1 -0.02487 0.00604 0.03027 0.00416 0.00906 48 1D+2 -0.04146 0.01009 0.01765 0.00296 0.00732 49 1D-2 0.03847 -0.02300 -0.06940 -0.02538 -0.04157 50 18 O 1S -0.02686 -0.03046 0.11472 0.05550 -0.00252 51 1PX 0.02035 0.06213 -0.13243 -0.08938 0.07645 52 1PY -0.26614 0.11178 0.40073 0.11179 0.21150 53 1PZ 0.18369 -0.03849 -0.05270 -0.04775 0.08942 54 19 O 1S -0.06349 0.05266 0.02827 -0.03303 0.05504 55 1PX -0.22419 0.07833 0.23833 0.07242 0.09798 56 1PY -0.13580 0.00696 0.23939 0.11100 0.02662 57 1PZ 0.27240 -0.00760 -0.20849 0.00311 -0.00485 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01661 0.03310 -0.01373 -0.00814 0.02315 2 1PX 0.16434 -0.11120 -0.03288 -0.17024 0.08433 3 1PY 0.01768 -0.17171 -0.15081 0.14041 0.12216 4 1PZ 0.17259 0.23344 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8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624146 Mulliken charges: 1 1 C -0.353797 2 C 0.003163 3 H 0.172583 4 H 0.146557 5 C 0.122896 6 H 0.145136 7 C -0.349695 8 H 0.171408 9 C -0.008101 10 C 0.099445 11 C -0.327584 12 C -0.400794 13 H 0.161897 14 H 0.161327 15 H 0.160333 16 H 0.158191 17 S 1.189844 18 O -0.628663 19 O -0.624146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181213 2 C 0.149720 5 C 0.268032 7 C -0.178287 9 C -0.008101 10 C 0.099445 11 C -0.009060 12 C -0.077571 17 S 1.189844 18 O -0.628663 19 O -0.624146 APT charges: 1 1 C -0.744564 2 C 0.309601 3 H 0.217047 4 H 0.163257 5 C 0.339127 6 H 0.145209 7 C -0.612486 8 H 0.185960 9 C -0.023543 10 C 0.219227 11 C -0.397928 12 C -0.519335 13 H 0.170385 14 H 0.218239 15 H 0.166715 16 H 0.215828 17 S 1.275777 18 O -0.762000 19 O -0.566545 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527516 2 C 0.472858 5 C 0.484336 7 C -0.426526 9 C -0.023543 10 C 0.219227 11 C -0.015385 12 C -0.130711 17 S 1.275777 18 O -0.762000 19 O -0.566545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3393 Z= 0.0812 Tot= 2.4970 N-N= 3.477634707325D+02 E-N=-6.237546472553D+02 KE=-3.449010665841D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928005 2 O -1.109362 -1.039648 3 O -1.070086 -0.910575 4 O -1.018428 -1.022803 5 O -0.994984 -1.003379 6 O -0.902393 -0.909153 7 O -0.850852 -0.862413 8 O -0.774919 -0.775778 9 O -0.749838 -0.639444 10 O -0.719563 -0.713612 11 O -0.636349 -0.628315 12 O -0.612124 -0.580063 13 O -0.603506 -0.608274 14 O -0.586157 -0.493970 15 O -0.547646 -0.401866 16 O -0.543859 -0.468383 17 O -0.528220 -0.520655 18 O -0.521177 -0.435109 19 O -0.514936 -0.520547 20 O -0.494116 -0.478170 21 O -0.473591 -0.384960 22 O -0.457187 -0.441288 23 O -0.444287 -0.383618 24 O -0.437596 -0.394426 25 O -0.426632 -0.333327 26 O -0.405887 -0.387280 27 O -0.375548 -0.363667 28 O -0.350537 -0.278880 29 O -0.314142 -0.337443 30 V -0.032858 -0.297191 31 V -0.015029 -0.161483 32 V 0.014969 -0.156401 33 V 0.024364 -0.268631 34 V 0.047547 -0.207689 35 V 0.079098 -0.202432 36 V 0.097064 -0.080035 37 V 0.130782 -0.220404 38 V 0.134654 -0.223536 39 V 0.148247 -0.239202 40 V 0.163246 -0.183413 41 V 0.169336 -0.213335 42 V 0.184622 -0.243100 43 V 0.193211 -0.210231 44 V 0.202726 -0.185522 45 V 0.207500 -0.241328 46 V 0.209044 -0.240915 47 V 0.211134 -0.227794 48 V 0.215974 -0.239472 49 V 0.219402 -0.240658 50 V 0.221917 -0.234867 51 V 0.226234 -0.247098 52 V 0.233681 -0.249051 53 V 0.269953 -0.070476 54 V 0.280087 -0.125985 55 V 0.285772 -0.105899 56 V 0.291381 -0.109248 57 V 0.322446 -0.042689 Total kinetic energy from orbitals=-3.449010665841D+01 Exact polarizability: 120.742 -11.407 119.330 -18.429 3.485 76.843 Approx polarizability: 95.249 -15.569 98.093 -20.921 3.372 65.970 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 --- -453.5775 -0.7902 -0.3909 -0.1587 0.7135 0.7475 Low frequencies --- 1.8990 57.4079 91.9014 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2516919 41.3778891 34.4340621 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 -- -453.5775 57.4079 91.9014 Red. masses -- 9.2003 3.7856 7.4136 Frc consts -- 1.1152 0.0074 0.0369 IR Inten -- 35.5291 0.1064 6.8375 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 2 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 3 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 4 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 5 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 6 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 7 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 8 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 9 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 10 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 11 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 12 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 13 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 14 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 15 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 16 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 17 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.8010 175.8509 222.9697 Red. masses -- 6.3130 10.7389 5.6719 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2286 6.3260 16.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 2 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 3 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 4 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 7 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 8 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.06 0.35 9 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 10 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 11 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 12 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 13 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 14 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 15 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7470 307.3428 329.2952 Red. masses -- 4.4659 12.7354 2.6949 Frc consts -- 0.1803 0.7088 0.1722 IR Inten -- 0.1905 57.5004 7.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 3 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 4 1 0.37 -0.01 0.33 -0.17 -0.04 -0.19 0.07 -0.02 0.10 5 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 6 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 7 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 9 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 10 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 11 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 12 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 13 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 14 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 16 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 10 11 12 A A A Frequencies -- 340.1293 402.0494 429.1153 Red. masses -- 11.7550 2.5724 3.0366 Frc consts -- 0.8012 0.2450 0.3294 IR Inten -- 81.9391 0.1838 7.8624 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 3 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 4 1 -0.17 -0.11 -0.13 -0.25 -0.16 -0.25 0.12 0.02 0.12 5 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 7 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 8 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 9 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 10 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 11 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 12 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 13 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 15 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 16 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 17 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9142 492.4485 550.1956 Red. masses -- 2.7986 3.6322 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3095 3.6302 2.4750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 2 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 3 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 4 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 7 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 8 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 9 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 10 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 11 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 12 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 13 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 14 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2414 604.6272 721.5807 Red. masses -- 1.1495 1.4048 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.4930 4.0304 4.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 2 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 3 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 4 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 5 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 6 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 7 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 8 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 9 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 10 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 11 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 12 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 13 1 0.31 -0.08 0.51 0.21 -0.04 0.30 -0.04 -0.01 -0.02 14 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 15 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7267 824.2773 840.9497 Red. masses -- 1.3370 5.2219 3.0403 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.7144 0.1222 1.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 3 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 4 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 5 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 1 0.40 -0.15 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 7 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.05 -0.09 8 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 9 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 10 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 11 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 12 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 13 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 14 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5289 920.1910 945.9430 Red. masses -- 2.6206 1.4090 1.5572 Frc consts -- 1.1513 0.7029 0.8209 IR Inten -- 4.6666 4.4350 7.6773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 3 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 4 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 6 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 7 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 8 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 9 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 10 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 13 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 14 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 16 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0975 981.8078 988.0930 Red. masses -- 1.5577 1.6252 1.5652 Frc consts -- 0.8285 0.9230 0.9003 IR Inten -- 3.4864 13.2891 44.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 3 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 4 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 7 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 8 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 9 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 10 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 12 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 13 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 14 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0019 1039.1608 1137.3081 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1924 115.8972 13.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 3 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 4 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 8 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 10 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 11 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 12 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 14 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 15 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7146 1160.5584 1182.5713 Red. masses -- 1.4848 11.1840 1.0784 Frc consts -- 1.1504 8.8753 0.8885 IR Inten -- 40.9116 200.9414 2.6821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 3 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 4 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 5 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 6 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 7 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 10 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 11 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 12 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5160 1305.5615 1328.9176 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3015 15.3409 17.5450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 3 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 4 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 7 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 8 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 9 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 10 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 12 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2643 1371.2706 1435.2490 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6711 5.1104 IR Inten -- 5.1560 31.9781 6.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 3 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 4 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 6 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 7 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 8 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 9 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 10 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 11 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 12 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 14 1 0.32 0.15 -0.17 0.39 0.19 -0.20 -0.01 0.00 0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 16 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9565 1604.8627 1763.8530 Red. masses -- 10.2203 8.7240 9.9427 Frc consts -- 13.5478 13.2387 18.2254 IR Inten -- 258.7367 48.8448 7.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 2 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 3 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 4 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 7 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 8 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 9 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.26 -0.10 -0.16 10 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 11 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 12 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 13 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 14 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 15 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.07 0.09 0.05 17 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2083 2723.4183 2729.5762 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0623 4.7830 4.8046 IR Inten -- 6.9999 37.1285 41.5590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 4 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 5 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 7 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 9 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 12 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 13 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.60 -0.12 0.35 14 1 -0.08 0.09 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 15 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1514 2739.2808 2750.0826 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6131 34.8112 135.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 3 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 4 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 7 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 8 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 13 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 14 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2490 2780.2989 2790.1379 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5007 217.5058 151.8493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 4 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 13 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 14 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.733191915.357782100.99127 X 0.99861 0.02361 -0.04718 Y -0.02260 0.99950 0.02199 Z 0.04767 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55886 0.94225 0.85900 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.8 (Joules/Mol) 82.43254 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.60 132.23 209.77 253.01 320.80 (Kelvin) 376.60 442.20 473.78 489.37 578.46 617.40 654.52 708.52 791.61 862.17 869.92 1038.19 1127.61 1185.95 1209.94 1242.42 1323.95 1361.00 1366.98 1412.60 1421.64 1476.19 1495.12 1636.33 1649.86 1669.78 1701.45 1790.58 1878.41 1912.01 1934.09 1972.95 2065.00 2158.10 2309.04 2537.79 2544.05 3918.39 3927.25 3936.71 3941.21 3956.75 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103181D-43 -43.986399 -101.282427 Total V=0 0.273528D+17 16.437002 37.847596 Vib (Bot) 0.155991D-57 -57.806901 -133.105308 Vib (Bot) 1 0.359818D+01 0.556083 1.280428 Vib (Bot) 2 0.223649D+01 0.349567 0.804907 Vib (Bot) 3 0.139239D+01 0.143760 0.331020 Vib (Bot) 4 0.114378D+01 0.058343 0.134341 Vib (Bot) 5 0.886022D+00 -0.052555 -0.121013 Vib (Bot) 6 0.741420D+00 -0.129936 -0.299188 Vib (Bot) 7 0.616196D+00 -0.210281 -0.484189 Vib (Bot) 8 0.567658D+00 -0.245913 -0.566235 Vib (Bot) 9 0.545880D+00 -0.262903 -0.605356 Vib (Bot) 10 0.442654D+00 -0.353936 -0.814968 Vib (Bot) 11 0.406322D+00 -0.391130 -0.900609 Vib (Bot) 12 0.375459D+00 -0.425438 -0.979606 Vib (Bot) 13 0.335977D+00 -0.473690 -1.090713 Vib (Bot) 14 0.285177D+00 -0.544886 -1.254646 Vib (Bot) 15 0.249376D+00 -0.603146 -1.388794 Vib (Bot) 16 0.245786D+00 -0.609443 -1.403295 Vib (V=0) 0.413523D+03 2.616500 6.024714 Vib (V=0) 1 0.413275D+01 0.616239 1.418944 Vib (V=0) 2 0.279170D+01 0.445868 1.026650 Vib (V=0) 3 0.197944D+01 0.296542 0.682814 Vib (V=0) 4 0.174829D+01 0.242615 0.558641 Vib (V=0) 5 0.151737D+01 0.181091 0.416977 Vib (V=0) 6 0.139426D+01 0.144344 0.332365 Vib (V=0) 7 0.129354D+01 0.111778 0.257379 Vib (V=0) 8 0.125646D+01 0.099150 0.228301 Vib (V=0) 9 0.124026D+01 0.093513 0.215321 Vib (V=0) 10 0.116779D+01 0.067364 0.155112 Vib (V=0) 11 0.114428D+01 0.058533 0.134776 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042337 0.097486 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772659D+06 5.887988 13.557593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002844 -0.000000793 -0.000002049 2 6 -0.000000255 0.000003367 -0.000001810 3 1 -0.000000169 0.000000128 0.000000076 4 1 -0.000000210 0.000000138 -0.000000184 5 6 -0.000002254 -0.000001257 -0.000000761 6 1 0.000001630 -0.000000279 0.000001714 7 6 -0.000001747 -0.000003251 -0.000002588 8 1 -0.000001467 -0.000001305 -0.000002961 9 6 -0.000001250 -0.000000577 0.000001888 10 6 -0.000000789 0.000000000 -0.000000091 11 6 -0.000000858 0.000000100 -0.000001867 12 6 0.000000536 0.000000024 0.000001054 13 1 0.000000080 0.000000023 0.000000019 14 1 -0.000000065 0.000000029 -0.000000044 15 1 0.000000009 0.000000036 -0.000000053 16 1 0.000000038 -0.000000021 0.000000064 17 16 0.000003568 0.000000390 0.000005711 18 8 0.000000909 0.000000049 -0.000000087 19 8 -0.000000551 0.000003198 0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005711 RMS 0.000001601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020227 RMS 0.000003540 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 --- -0.06427 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07774 0.07988 0.08516 0.08589 Eigenvalues --- 0.09248 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18469 0.22896 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27649 0.27936 0.28115 Eigenvalues --- 0.28711 0.36839 0.37731 0.39064 0.45015 Eigenvalues --- 0.49934 0.53986 0.61817 0.75672 0.76880 Eigenvalues --- 0.83735 Eigenvectors required to have negative eigenvalues: R8 R19 D12 D24 D14 1 -0.77729 0.21991 -0.18900 0.18259 -0.16063 R1 R5 D6 R3 D15 1 -0.15881 0.15198 0.14972 0.14623 -0.14243 Angle between quadratic step and forces= 82.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028414 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R2 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R3 2.62395 0.00000 0.00000 -0.00002 -0.00002 2.62393 R4 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R5 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R6 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R7 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R8 3.67289 -0.00001 0.00000 0.00016 0.00016 3.67305 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.78074 0.00000 0.00000 -0.00001 -0.00001 2.78073 A1 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A2 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 A3 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A4 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A5 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A6 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A7 2.11558 0.00000 0.00000 -0.00001 -0.00001 2.11557 A8 2.08766 0.00000 0.00000 0.00004 0.00004 2.08770 A9 1.70028 -0.00001 0.00000 -0.00003 -0.00003 1.70025 A10 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A11 1.66683 0.00001 0.00000 0.00008 0.00008 1.66690 A12 1.58683 -0.00001 0.00000 -0.00011 -0.00011 1.58672 A13 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A14 2.09841 0.00000 0.00000 -0.00003 -0.00003 2.09838 A15 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A16 2.01236 0.00000 0.00000 0.00001 0.00001 2.01237 A17 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08079 -0.00002 0.00000 -0.00002 -0.00002 2.08077 D1 0.01787 0.00000 0.00000 -0.00005 -0.00005 0.01782 D2 -2.98915 0.00000 0.00000 -0.00004 -0.00004 -2.98920 D3 3.00302 0.00000 0.00000 -0.00006 -0.00006 3.00296 D4 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00406 D5 -2.91555 0.00000 0.00000 0.00002 0.00002 -2.91553 D6 0.51194 0.00000 0.00000 -0.00005 -0.00005 0.51189 D7 -1.15159 0.00001 0.00000 0.00008 0.00008 -1.15151 D8 0.06799 0.00000 0.00000 0.00000 0.00000 0.06798 D9 -2.78771 0.00000 0.00000 -0.00007 -0.00007 -2.78777 D10 1.83194 0.00001 0.00000 0.00007 0.00007 1.83201 D11 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D12 -0.46917 0.00000 0.00000 -0.00006 -0.00006 -0.46924 D13 0.04170 0.00000 0.00000 0.00000 0.00000 0.04170 D14 2.80845 0.00000 0.00000 -0.00006 -0.00006 2.80839 D15 -0.53498 0.00000 0.00000 0.00029 0.00029 -0.53469 D16 2.58929 0.00000 0.00000 0.00038 0.00038 2.58967 D17 2.88126 0.00000 0.00000 0.00023 0.00023 2.88149 D18 -0.27765 0.00000 0.00000 0.00031 0.00031 -0.27734 D19 1.19413 -0.00001 0.00000 0.00020 0.00020 1.19433 D20 -1.96479 -0.00001 0.00000 0.00028 0.00028 -1.96450 D21 0.89810 0.00000 0.00000 0.00004 0.00004 0.89814 D22 3.03645 0.00000 0.00000 0.00004 0.00004 3.03648 D23 -1.19685 0.00000 0.00000 0.00002 0.00002 -1.19683 D24 0.41245 0.00000 0.00000 0.00030 0.00030 0.41275 D25 -2.72423 0.00000 0.00000 0.00035 0.00035 -2.72388 D26 -3.09165 0.00000 0.00000 0.00025 0.00025 -3.09140 D27 0.05486 0.00000 0.00000 0.00029 0.00029 0.05515 D28 0.07348 0.00000 0.00000 -0.00039 -0.00039 0.07309 D29 -3.07313 0.00000 0.00000 -0.00044 -0.00044 -3.07357 D30 -3.05012 0.00000 0.00000 -0.00049 -0.00049 -3.05061 D31 0.08645 0.00000 0.00000 -0.00053 -0.00053 0.08592 D32 -3.11131 0.00000 0.00000 -0.00007 -0.00007 -3.11138 D33 0.02716 0.00000 0.00000 -0.00007 -0.00007 0.02709 D34 0.01138 0.00000 0.00000 0.00002 0.00002 0.01140 D35 -3.13333 0.00000 0.00000 0.00002 0.00002 -3.13331 D36 3.13576 0.00000 0.00000 -0.00005 -0.00005 3.13571 D37 0.00745 0.00000 0.00000 -0.00005 -0.00005 0.00740 D38 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D39 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D40 -1.85580 0.00000 0.00000 -0.00007 -0.00007 -1.85587 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.871151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3885 -DE/DX = 0.0 ! ! R4 R(2,4) 1.092 -DE/DX = 0.0 ! ! R5 R(2,7) 1.388 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,19) 1.9436 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4778 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1642 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0588 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1511 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.3361 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.8066 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.4019 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2137 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6142 -DE/DX = 0.0 ! ! A9 A(1,5,19) 97.4187 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.21 -DE/DX = 0.0 ! ! A11 A(6,5,19) 95.5023 -DE/DX = 0.0 ! ! A12 A(9,5,19) 90.9185 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.9016 -DE/DX = 0.0 ! ! A14 A(2,7,10) 120.2299 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.4874 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2998 -DE/DX = 0.0 ! ! A17 A(5,9,11) 120.6517 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0404 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.206 -DE/DX = 0.0 ! ! A20 A(7,10,12) 121.4625 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3309 -DE/DX = 0.0 ! ! A22 A(9,11,15) 123.5168 -DE/DX = 0.0 ! ! A23 A(9,11,16) 123.4458 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,12,13) 123.6749 -DE/DX = 0.0 ! ! A26 A(10,12,14) 123.4099 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6213 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.2203 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.0237 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -171.2659 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 172.0603 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.2293 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -167.0487 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 29.3323 -DE/DX = 0.0 ! ! D7 D(2,1,5,19) -65.9813 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 3.8953 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -159.7238 -DE/DX = 0.0 ! ! D10 D(3,1,5,19) 104.9626 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.5957 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) -26.8816 -DE/DX = 0.0 ! ! D13 D(4,2,7,8) 2.3895 -DE/DX = 0.0 ! ! D14 D(4,2,7,10) 160.9122 -DE/DX = 0.0 ! ! D15 D(1,5,9,10) -30.6522 -DE/DX = 0.0 ! ! D16 D(1,5,9,11) 148.3553 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) 165.0841 -DE/DX = 0.0 ! ! D18 D(6,5,9,11) -15.9084 -DE/DX = 0.0 ! ! D19 D(19,5,9,10) 68.4185 -DE/DX = 0.0 ! ! D20 D(19,5,9,11) -112.574 -DE/DX = 0.0 ! ! D21 D(1,5,19,17) 51.4572 -DE/DX = 0.0 ! ! D22 D(6,5,19,17) 173.9755 -DE/DX = 0.0 ! ! D23 D(9,5,19,17) -68.5746 -DE/DX = 0.0 ! ! D24 D(2,7,10,9) 23.6315 -DE/DX = 0.0 ! ! D25 D(2,7,10,12) -156.0869 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) -177.1385 -DE/DX = 0.0 ! ! D27 D(8,7,10,12) 3.1431 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) 4.2103 -DE/DX = 0.0 ! ! D29 D(5,9,10,12) -176.0772 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -174.7593 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) 4.9532 -DE/DX = 0.0 ! ! D32 D(5,9,11,15) -178.2649 -DE/DX = 0.0 ! ! D33 D(5,9,11,16) 1.5563 -DE/DX = 0.0 ! ! D34 D(10,9,11,15) 0.6522 -DE/DX = 0.0 ! ! D35 D(10,9,11,16) -179.5265 -DE/DX = 0.0 ! ! D36 D(7,10,12,13) 179.6658 -DE/DX = 0.0 ! ! D37 D(7,10,12,14) 0.427 -DE/DX = 0.0 ! ! D38 D(9,10,12,13) -0.0292 -DE/DX = 0.0 ! ! D39 D(9,10,12,14) -179.268 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -106.3298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1262876741,-1.583845154,1.2052636739|C,-0 .5629047425,-0.3520185544,1.7399657653|H,-0.5254005635,-2.5172816024,1 .5894289212|H,-1.2916632161,-0.3500451347,2.5531672866|C,0.6678443798, -1.5567903615,0.0665589978|H,0.8614272213,-2.4633492785,-0.5097536626| C,-0.1902324729,0.8366935153,1.1278314378|H,-0.5975976311,1.7842072124 ,1.4857529688|C,1.5563831461,-0.3889035483,-0.182977791|C,1.062280655, 0.9107250585,0.3469930254|C,2.7220338968,-0.5424110898,-0.8255829076|C ,1.6951621752,2.0765107348,0.1476265549|H,2.6134276806,2.1709612681,-0 .4116184838|H,1.3440392579,3.0182096653,0.5410375195|H,3.4146127273,0. 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 14:59:27 2018.